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

User:   hhkri@x107.nifl.fysik.dtu.dk
Date:   Wed Aug 25 20:56:50 2021
Arch:   x86_64
Pid:    8998
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  72

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177581.329703

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 266.32 MiB
  Calculator: 1165.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1082.08 MiB
      Arrays psit_nG: 687.63 MiB
      Eigensolver: 368.47 MiB
      Projections: 3.89 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.147040    1.472258   14.201586    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442210    3.686843   14.184524    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734683    1.472575   14.201844    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011424    3.690028   14.189554    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283405    4.424178   16.331047    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997797    2.192635   16.330108    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706450    4.428495   16.272624    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431713    2.191536   16.296071    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728790    5.923303   14.195791    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013889    8.142788   14.193889    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293852    5.906488   14.205726    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578140    8.145990   14.185867    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578204    6.644181   16.279724    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287976    8.853407   16.307814    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005275    6.645950   16.312496    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296444    1.461253   14.199200    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578519    3.690950   14.189879    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156665    4.428991   16.261615    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578691    2.193283   16.332374    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157761    5.921428   14.185084    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441005    8.141243   14.184271    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718574    8.872955   16.276193    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432715    6.651306   16.302233    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145641    8.869584   16.271881    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401068    1.722274   19.757537    ( 0.0000,  0.0000,  0.0000)
  49 H      6.726571    2.818963   17.779887    ( 0.0000,  0.0000,  0.0000)
  50 H      6.494364    2.434444   20.047569    ( 0.0000,  0.0000,  0.0000)
  51 H      3.014512    4.606595   19.662321    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177863    4.548434   18.569073    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781538    3.888456   19.690554    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372876    4.796718   18.533339    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729596    1.500404   20.173638    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669592    3.127654   20.192165    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360290    6.083775   19.669533    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359414    6.984425   18.559022    ( 0.0000,  0.0000,  0.0000)
  59 H      6.132865    6.800631   20.110129    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031716    8.974006   19.646456    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204082    8.941506   18.561805    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817313    8.353732   19.700160    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340794    9.282414   18.549579    ( 0.0000,  0.0000,  0.0000)
  64 H      4.668809    5.910406   20.081293    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640934    7.620957   20.085963    ( 0.0000,  0.0000,  0.0000)
  66 O      7.583995    2.564404   19.589728    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033964    4.578939   19.571700    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361513    0.290502   19.557030    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176229    2.324351   20.560289    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496141    6.933887   19.564931    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051335    8.924376   19.563968    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336523    4.757302   19.545097    ( 0.0000,  0.0000,  0.0000)
  73 O      5.128744    6.768732   20.469672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:59:28  +0.57   +inf  -317.372596    2             
iter:   2  21:00:33  -1.45  -1.13  -305.750009    36            
iter:   3  21:01:39  -0.80  -1.17  -357.203680    39            
iter:   4  21:02:45  -0.35  -1.08  -326.929930    37            
iter:   5  21:03:51  -1.62  -1.39  -290.607919    35            
iter:   6  21:04:57  -1.73  -1.54  -276.605130    4             
iter:   7  21:06:03  -1.43  -1.68  -282.631637    5             
iter:   8  21:07:09  -1.77  -1.56  -274.662050    4             
iter:   9  21:08:15  -1.41  -1.75  -271.575105    34            
iter:  10  21:09:21  -2.36  -1.97  -270.836208    4             
iter:  11  21:10:27  -2.29  -1.97  -269.787105    4             
iter:  12  21:11:33  -3.18  -2.20  -269.926321    4             
iter:  13  21:12:39  -2.56  -2.27  -269.646556    4             
iter:  14  21:13:45  -2.76  -2.47  -269.653556    4             
iter:  15  21:14:51  -3.84  -2.83  -269.558866    3             
iter:  16  21:15:57  -3.98  -2.79  -269.514913    3             
iter:  17  21:17:03  -3.66  -2.85  -269.508886    3             
iter:  18  21:18:09  -5.24  -2.88  -269.503045    3             
iter:  19  21:19:15  -5.55  -2.94  -269.499821    3             
iter:  20  21:20:21  -4.07  -2.99  -269.493753    3             
iter:  21  21:21:27  -5.57  -3.37  -269.492543    2             
iter:  22  21:22:33  -5.01  -3.42  -269.491986    3             
iter:  23  21:23:39  -5.54  -3.50  -269.491740    3             
iter:  24  21:24:46  -5.78  -3.71  -269.491741    3             
iter:  25  21:25:52  -5.83  -3.79  -269.491686    2             
iter:  26  21:26:58  -5.94  -3.81  -269.491521    3             
iter:  27  21:28:04  -6.45  -3.88  -269.491464    2             
iter:  28  21:29:10  -5.99  -4.00  -269.491622    3             
iter:  29  21:30:16  -6.11  -4.18  -269.491439    3             
iter:  30  21:31:22  -6.51  -4.20  -269.491495    2             
iter:  31  21:32:28  -7.03  -4.40  -269.491422    2             
iter:  32  21:33:34  -7.69  -4.61  -269.491436    2             

Converged after 32 iterations.

Dipole moment: (44.027310, -10.280083, 0.174898) |e|*Ang

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

Kinetic:       -618.977000
Potential:     +463.501148
External:        +0.000000
XC:            -124.739331
Entropy (-ST):   -0.522291
Local:          +10.984893
--------------------------
Free energy:   -269.752581
Extrapolated:  -269.491436

Fermi level: -2.18545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45148    0.23366
  0   296     -2.41638    0.22741
  0   297     -2.27233    0.17612
  0   298     -1.93854    0.01951

  1   295     -2.50783    0.24043
  1   296     -2.47037    0.23632
  1   297     -2.37598    0.21762
  1   298     -2.28065    0.18038



Forces in eV/Ang:
  0 Cu    0.00188   -0.00785    0.03924
  1 Cu   -0.00446   -0.00253    0.05438
  2 Cu    0.00351   -0.00498    0.04383
  3 Cu    0.00060    0.00088    0.03694
  4 Cu   -0.00599   -0.01588   -0.05512
  5 Cu   -0.00987    0.01091    0.04304
  6 Cu   -0.01000   -0.02351   -0.03932
  7 Cu   -0.00681   -0.01282   -0.04141
  8 Cu   -0.03357    0.02081    0.05510
  9 Cu   -0.02863   -0.00078    0.01012
 10 Cu    0.03071    0.00520    0.01143
 11 Cu    0.02514   -0.00937    0.04442
 12 Cu    0.08799   -0.32890    0.31809
 13 Cu    0.23969    0.08440    0.21432
 14 Cu   -0.00530    0.00132   -0.03671
 15 Cu    0.06969    0.00166   -0.05321
 16 Cu   -0.00236    0.00370    0.05202
 17 Cu    0.01055   -0.00018    0.04310
 18 Cu    0.00386    0.00775    0.03353
 19 Cu   -0.01374    0.00156    0.04445
 20 Cu   -0.01560   -0.03592   -0.00694
 21 Cu   -0.00374   -0.00040   -0.04262
 22 Cu   -0.01605   -0.00083   -0.05517
 23 Cu   -0.00198    0.00980   -0.00714
 24 Cu   -0.00359    0.00946    0.00114
 25 Cu    0.00609   -0.02920    0.02147
 26 Cu   -0.00316    0.01610    0.00619
 27 Cu    0.00644    0.02479   -0.03344
 28 Cu   -0.00590   -0.02705   -0.04051
 29 Cu   -0.00018   -0.00539   -0.01368
 30 Cu   -0.00326    0.00043    0.05285
 31 Cu    0.00487   -0.00102    0.04675
 32 Cu    0.00067   -0.00001   -0.06126
 33 Cu   -0.00417   -0.01969   -0.06949
 34 Cu    0.00195    0.00994    0.00359
 35 Cu    0.00430   -0.00367   -0.01540
 36 Cu    0.02577    0.02618   -0.05299
 37 Cu   -0.35778    0.25131    0.56161
 38 Cu    0.00121    0.00523    0.04544
 39 Cu    0.00485    0.00612    0.05731
 40 Cu   -0.00892   -0.00404   -0.05158
 41 Cu    0.00632   -0.01195   -0.04107
 42 Cu    0.00522   -0.00132   -0.02028
 43 Cu   -0.00372   -0.00761    0.01155
 44 Cu    0.01036   -0.00649   -0.01104
 45 Cu   -0.01275   -0.01279   -0.02695
 46 Cu    0.00107    0.00320   -0.01178
 47 Cu    0.02497   -0.03635   -0.06275
 48 H    -0.37887    0.28551   -0.01221
 49 H    -0.01557    0.00500   -1.37954
 50 H     1.90341    0.10071   -0.65307
 51 H    -0.05847    0.00692    0.01862
 52 H    -0.01582   -0.00408    0.20536
 53 H    -0.25323   -0.33107   -0.00066
 54 H    -0.01493   -0.01957    0.21342
 55 H     0.15013    0.32398    0.11112
 56 H     0.20505   -0.38305    0.13712
 57 H     0.02911   -0.06579    0.02256
 58 H     0.02162   -0.00531    0.14665
 59 H    -0.07680   -0.01692    0.04844
 60 H    -0.05845    0.01157    0.01614
 61 H    -0.02690    0.00186    0.17644
 62 H     0.03585    0.06672    0.01200
 63 H    -0.02232    0.01756    0.15536
 64 H     0.00610   -0.01253    0.03302
 65 H    -0.00281    0.01008    0.02791
 66 O    -1.76552    0.03102    1.03933
 67 O     0.03533    0.07971   -0.23659
 68 O     0.15160   -0.35593   -0.15421
 69 O    -0.03752    0.07870    0.05362
 70 O    -0.02429    0.15275   -0.16187
 71 O     0.01518   -0.11943   -0.20603
 72 O     0.06096    0.08160   -0.22256
 73 O     0.05633    0.00494   -0.08925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146833    1.472277   14.202069    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441908    3.686730   14.184786    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734900    1.472464   14.201995    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011704    3.689795   14.190209    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284330    4.420559   16.334318    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000308    2.193297   16.332282    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706544    4.428203   16.272617    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432406    2.191334   16.295850    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728756    5.923250   14.195836    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013853    8.142734   14.194055    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293915    5.906154   14.205959    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578096    8.146020   14.186088    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578248    6.644244   16.279677    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287905    8.853100   16.307794    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005291    6.645691   16.312622    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296434    1.461226   14.199332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578546    3.690819   14.189827    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156792    4.428923   16.261506    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575086    2.195605   16.337612    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157719    5.921198   14.185344    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441107    8.141042   14.184323    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718440    8.872622   16.276225    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432711    6.651013   16.302356    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145900    8.869041   16.271553    ( 0.0000,  0.0000,  0.0000)
  48 H      0.396600    1.725226   19.756128    ( 0.0000,  0.0000,  0.0000)
  49 H      6.734338    2.816601   17.775631    ( 0.0000,  0.0000,  0.0000)
  50 H      6.509242    2.434664   20.041095    ( 0.0000,  0.0000,  0.0000)
  51 H      3.014171    4.606128   19.662290    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177747    4.547422   18.570687    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779260    3.886703   19.690450    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372894    4.797754   18.535284    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730819    1.502956   20.173199    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671227    3.123933   20.191979    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360420    6.084353   19.669585    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359564    6.985584   18.560175    ( 0.0000,  0.0000,  0.0000)
  59 H      6.132494    6.800763   20.109898    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031150    8.974655   19.646626    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203526    8.941304   18.563225    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817468    8.355780   19.700063    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341148    9.283388   18.550748    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669348    5.910127   20.081275    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640847    7.620658   20.086021    ( 0.0000,  0.0000,  0.0000)
  66 O      7.564924    2.564748   19.599660    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034508    4.578549   19.569090    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362844    0.288314   19.555298    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175495    2.324839   20.559290    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495590    6.936484   19.563161    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051451    8.923339   19.561758    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337272    4.759301   19.542819    ( 0.0000,  0.0000,  0.0000)
  73 O      5.129537    6.768589   20.468403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:19  -3.46   +inf  -269.671948    4             
iter:   2  21:36:25  -3.64  -2.76  -269.635596    3             
iter:   3  21:37:32  -4.21  -2.87  -269.599549    3             
iter:   4  21:38:38  -4.49  -3.19  -269.588724    3             
iter:   5  21:39:44  -4.64  -3.47  -269.586681    3             
iter:   6  21:40:50  -5.30  -3.45  -269.585150    2             
iter:   7  21:41:56  -5.01  -3.86  -269.585908    2             
iter:   8  21:43:02  -6.16  -3.75  -269.585303    2             
iter:   9  21:44:08  -5.53  -3.86  -269.584754    3             
iter:  10  21:45:14  -6.37  -4.33  -269.584757    2             
iter:  11  21:46:20  -6.28  -4.44  -269.584701    2             
iter:  12  21:47:26  -7.54  -4.44  -269.584715    2             

Converged after 12 iterations.

Dipole moment: (44.736190, -10.174811, 0.167739) |e|*Ang

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

Kinetic:       -618.602647
Potential:     +463.388873
External:        +0.000000
XC:            -125.105047
Entropy (-ST):   -0.522252
Local:          +10.995233
--------------------------
Free energy:   -269.845841
Extrapolated:  -269.584715

Fermi level: -2.19057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45685    0.23370
  0   296     -2.42152    0.22741
  0   297     -2.27739    0.17609
  0   298     -1.94382    0.01954

  1   295     -2.51296    0.24043
  1   296     -2.47608    0.23640
  1   297     -2.38078    0.21753
  1   298     -2.28547    0.18023



Forces in eV/Ang:
  0 Cu    0.00219   -0.00860    0.03938
  1 Cu   -0.00415   -0.00274    0.05492
  2 Cu    0.00337   -0.00535    0.04413
  3 Cu    0.00025    0.00093    0.03735
  4 Cu   -0.00517   -0.01548   -0.05582
  5 Cu   -0.01005    0.01040    0.04076
  6 Cu   -0.01072   -0.02361   -0.04101
  7 Cu   -0.00630   -0.01356   -0.04364
  8 Cu   -0.03770    0.02348    0.05785
  9 Cu   -0.02571   -0.00011    0.00644
 10 Cu    0.03353    0.00672    0.01276
 11 Cu    0.02590   -0.00933    0.04712
 12 Cu    0.08390   -0.30101    0.29947
 13 Cu    0.21769    0.07319    0.19910
 14 Cu   -0.00046   -0.00074   -0.04425
 15 Cu    0.06525    0.00240   -0.05356
 16 Cu   -0.00232    0.00410    0.05259
 17 Cu    0.01058    0.00003    0.04377
 18 Cu    0.00394    0.00838    0.03375
 19 Cu   -0.01397    0.00191    0.04478
 20 Cu   -0.01561   -0.03600   -0.00898
 21 Cu   -0.00349   -0.00072   -0.04361
 22 Cu   -0.01585   -0.00022   -0.05779
 23 Cu   -0.00116    0.00812   -0.00802
 24 Cu   -0.00266    0.00868   -0.00036
 25 Cu    0.00576   -0.03203    0.02528
 26 Cu   -0.00426    0.01481    0.00249
 27 Cu    0.00353    0.01770   -0.03915
 28 Cu   -0.00497   -0.02162   -0.04224
 29 Cu    0.00346   -0.01197   -0.01812
 30 Cu   -0.00339    0.00008    0.05335
 31 Cu    0.00486   -0.00115    0.04710
 32 Cu    0.00037   -0.00065   -0.06368
 33 Cu   -0.00437   -0.01972   -0.07250
 34 Cu    0.00327    0.01196    0.00745
 35 Cu    0.00154   -0.00515   -0.01232
 36 Cu    0.02402    0.02334   -0.05853
 37 Cu   -0.32218    0.22544    0.51841
 38 Cu    0.00107    0.00552    0.04593
 39 Cu    0.00507    0.00639    0.05745
 40 Cu   -0.00891   -0.00457   -0.05428
 41 Cu    0.00631   -0.01215   -0.04432
 42 Cu    0.00482   -0.00075   -0.02260
 43 Cu   -0.00415   -0.00683    0.00850
 44 Cu    0.01050   -0.00588   -0.01366
 45 Cu   -0.00777   -0.00804   -0.03488
 46 Cu    0.00187    0.00228   -0.01710
 47 Cu    0.01803   -0.02615   -0.06552
 48 H    -0.48616    0.37159   -0.01145
 49 H    -0.03358    0.01783   -1.36497
 50 H     1.71958    0.07229   -0.53847
 51 H    -0.00162    0.00799    0.00510
 52 H    -0.00000   -0.00613    0.07007
 53 H    -0.18124   -0.15520   -0.01796
 54 H    -0.00849   -0.01117    0.05612
 55 H     0.11208    0.28699    0.10396
 56 H     0.13782   -0.29851    0.10503
 57 H    -0.01024   -0.00148    0.01031
 58 H     0.00637    0.00113    0.04790
 59 H    -0.05937   -0.01187    0.03631
 60 H    -0.01291    0.00466    0.00677
 61 H    -0.01127    0.00142    0.06339
 62 H    -0.01578   -0.01346    0.01746
 63 H    -0.02311    0.01180    0.06232
 64 H     0.00432   -0.02149    0.02399
 65 H    -0.00431    0.02018    0.01778
 66 O    -1.23794   -0.03786    0.83719
 67 O    -0.04107    0.10862   -0.06951
 68 O     0.17408   -0.20815   -0.05263
 69 O    -0.07617   -0.00143    0.16086
 70 O     0.03787    0.06791   -0.03253
 71 O    -0.04290   -0.13235   -0.06322
 72 O    -0.06970   -0.12270   -0.01699
 73 O     0.02961   -0.00053   -0.06157

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146367    1.472349   14.203079    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441332    3.686512   14.185273    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735373    1.472259   14.202316    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012280    3.689329   14.191561    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286150    4.413600   16.340688    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005101    2.194499   16.336469    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706788    4.427598   16.272505    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433760    2.190937   16.295389    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728698    5.923128   14.195920    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013788    8.142618   14.194373    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294038    5.905450   14.206476    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577996    8.146070   14.186493    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578305    6.644297   16.279503    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287772    8.852547   16.307722    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005363    6.645099   16.312813    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296432    1.461197   14.199646    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578569    3.690540   14.189757    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157025    4.428755   16.261214    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.568189    2.200032   16.347804    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157629    5.920746   14.185836    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441314    8.140646   14.184400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718223    8.872006   16.276186    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432715    6.650419   16.302536    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146346    8.868059   16.270847    ( 0.0000,  0.0000,  0.0000)
  48 H      0.386361    1.732140   19.753240    ( 0.0000,  0.0000,  0.0000)
  49 H      6.749845    2.811918   17.767086    ( 0.0000,  0.0000,  0.0000)
  50 H      6.537157    2.434798   20.029405    ( 0.0000,  0.0000,  0.0000)
  51 H      3.014115    4.605211   19.662081    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177691    4.545375   18.572446    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775466    3.885113   19.690036    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372997    4.799915   18.537457    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732880    1.507725   20.172267    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673797    3.117347   20.191283    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360243    6.086218   19.669558    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359696    6.987971   18.561407    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131932    6.801077   20.109311    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030514    8.975877   19.646865    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202585    8.940894   18.564835    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817206    8.358988   19.699935    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341842    9.285272   18.552082    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670407    5.909466   20.081147    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640655    7.620179   20.086029    ( 0.0000,  0.0000,  0.0000)
  66 O      7.532224    2.564765   19.617372    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034742    4.578101   19.565693    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365799    0.285563   19.552940    ( 0.0000,  0.0000,  0.0000)
  69 O      5.173719    2.324945   20.558387    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495182    6.940758   19.561039    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051037    8.921089   19.558897    ( 0.0000,  0.0000,  0.0000)
  72 O      1.337305    4.761050   19.540528    ( 0.0000,  0.0000,  0.0000)
  73 O      5.130834    6.768244   20.466154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:12  -2.93   +inf  -270.056917    4             
iter:   2  21:50:18  -2.99  -2.45  -269.924091    4             
iter:   3  21:51:24  -3.59  -2.56  -269.752907    3             
iter:   4  21:52:30  -3.97  -2.91  -269.712283    4             
iter:   5  21:53:36  -4.03  -3.25  -269.708396    3             
iter:   6  21:54:42  -5.14  -3.16  -269.702964    3             
iter:   7  21:55:48  -4.20  -3.39  -269.704866    3             
iter:   8  21:56:54  -5.39  -3.43  -269.701442    3             
iter:   9  21:58:00  -5.55  -3.57  -269.700100    3             
iter:  10  21:59:06  -5.65  -3.89  -269.699803    3             
iter:  11  22:00:12  -6.21  -4.14  -269.699702    2             
iter:  12  22:01:18  -6.23  -4.22  -269.699777    2             
iter:  13  22:02:24  -6.30  -4.06  -269.699807    3             
iter:  14  22:03:30  -7.15  -4.61  -269.699776    2             
iter:  15  22:04:36  -6.67  -4.58  -269.699767    2             
iter:  16  22:05:42  -7.63  -4.81  -269.699767    2             

Converged after 16 iterations.

Dipole moment: (45.588582, -9.929033, 0.148065) |e|*Ang

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

Kinetic:       -616.460071
Potential:     +461.846999
External:        +0.000000
XC:            -125.796587
Entropy (-ST):   -0.522112
Local:          +10.970948
--------------------------
Free energy:   -269.960823
Extrapolated:  -269.699767

Fermi level: -2.20656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.47312    0.23374
  0   296     -2.43711    0.22733
  0   297     -2.29277    0.17577
  0   298     -1.96048    0.01966

  1   295     -2.52923    0.24046
  1   296     -2.49306    0.23652
  1   297     -2.39600    0.21731
  1   298     -2.30118    0.18009



Forces in eV/Ang:
  0 Cu    0.00244   -0.00816    0.03477
  1 Cu   -0.00413   -0.00236    0.05077
  2 Cu    0.00329   -0.00451    0.03994
  3 Cu    0.00002    0.00130    0.03346
  4 Cu   -0.00514   -0.01497   -0.05035
  5 Cu   -0.01127    0.01220    0.04501
  6 Cu   -0.01162   -0.02356   -0.03943
  7 Cu   -0.00622   -0.01327   -0.04180
  8 Cu   -0.04035    0.02588    0.06807
  9 Cu   -0.02197   -0.00117    0.00385
 10 Cu    0.03080    0.00814    0.01932
 11 Cu    0.02257   -0.00722    0.04744
 12 Cu    0.07757   -0.24052    0.26946
 13 Cu    0.16630    0.04919    0.17563
 14 Cu   -0.00098    0.00106   -0.04796
 15 Cu    0.05442    0.00070   -0.05087
 16 Cu   -0.00259    0.00374    0.04826
 17 Cu    0.01017   -0.00025    0.03925
 18 Cu    0.00398    0.00801    0.02917
 19 Cu   -0.01410    0.00158    0.04056
 20 Cu   -0.01537   -0.03621   -0.00521
 21 Cu   -0.00321   -0.00263   -0.03954
 22 Cu   -0.01581   -0.00070   -0.05647
 23 Cu   -0.00131    0.00694   -0.00530
 24 Cu   -0.00196    0.00543    0.00150
 25 Cu    0.00513   -0.03418    0.03450
 26 Cu   -0.00287    0.01267    0.00257
 27 Cu    0.00144    0.00931   -0.04184
 28 Cu   -0.00128   -0.02325   -0.04187
 29 Cu    0.00735   -0.02021   -0.02172
 30 Cu   -0.00354    0.00041    0.04895
 31 Cu    0.00496   -0.00086    0.04276
 32 Cu    0.00155   -0.00028   -0.06085
 33 Cu   -0.00345   -0.02096   -0.07051
 34 Cu    0.00806    0.01116    0.01096
 35 Cu    0.00300   -0.00714   -0.00884
 36 Cu    0.02786    0.02230   -0.05610
 37 Cu   -0.23876    0.17192    0.43879
 38 Cu    0.00129    0.00465    0.04156
 39 Cu    0.00567    0.00598    0.05298
 40 Cu   -0.00934   -0.00409   -0.05104
 41 Cu    0.00651   -0.01212   -0.04258
 42 Cu    0.00458   -0.00205   -0.02049
 43 Cu   -0.00336   -0.00412    0.00880
 44 Cu    0.00845   -0.00245   -0.00957
 45 Cu   -0.00773   -0.00526   -0.03972
 46 Cu    0.00266    0.00375   -0.01804
 47 Cu    0.01293   -0.01258   -0.06175
 48 H    -0.62669    0.42760    0.01671
 49 H    -0.07325    0.04408   -1.31358
 50 H     1.01574   -0.04006   -0.18076
 51 H     0.05909    0.00848   -0.01153
 52 H     0.01570   -0.00676   -0.09142
 53 H    -0.09252    0.08548   -0.03468
 54 H    -0.00341   -0.00680   -0.11348
 55 H     0.03390    0.19329    0.08136
 56 H     0.02926   -0.15881    0.05642
 57 H    -0.05599    0.07413   -0.00297
 58 H    -0.00972    0.00864   -0.06522
 59 H    -0.03527   -0.00435    0.02155
 60 H     0.03290   -0.00733   -0.00575
 61 H     0.00510   -0.00015   -0.06946
 62 H    -0.07246   -0.10240    0.02092
 63 H    -0.02396    0.00077   -0.05180
 64 H    -0.00018   -0.03438    0.01054
 65 H    -0.00931    0.03720    0.00150
 66 O    -0.04817   -0.03637    0.34269
 67 O    -0.11239    0.14614    0.11205
 68 O     0.17275   -0.02215    0.05753
 69 O    -0.13123   -0.08734    0.33764
 70 O     0.11025   -0.02423    0.09991
 71 O    -0.09056   -0.15239    0.08846
 72 O    -0.22100   -0.36328    0.18779
 73 O    -0.00713   -0.00831   -0.01713

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145572    1.472538   14.204786    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440513    3.686184   14.185947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736088    1.471996   14.202896    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013121    3.688667   14.193625    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288829    4.403997   16.349892    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011567    2.195967   16.342422    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707161    4.426734   16.272171    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435680    2.190347   16.294649    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728615    5.922942   14.196065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013703    8.142420   14.194859    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294217    5.904337   14.207407    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577857    8.146136   14.187075    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578352    6.644265   16.279110    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287623    8.851722   16.307535    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005541    6.644088   16.312982    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296507    1.461176   14.200188    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578614    3.690091   14.189697    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157430    4.428518   16.260697    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.558853    2.206078   16.362459    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157499    5.920116   14.186557    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441607    8.140113   14.184535    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717917    8.871161   16.275958    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432739    6.649577   16.302721    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146930    8.866810   16.269736    ( 0.0000,  0.0000,  0.0000)
  48 H      0.368240    1.743981   19.749191    ( 0.0000,  0.0000,  0.0000)
  49 H      6.772157    2.805286   17.753343    ( 0.0000,  0.0000,  0.0000)
  50 H      6.570217    2.433509   20.016939    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015102    4.603914   19.661503    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177893    4.542381   18.572366    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771182    3.886565   19.689073    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373225    4.803126   18.537733    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734895    1.513772   20.170772    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676057    3.109474   20.189675    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359180    6.090223   19.669303    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359614    6.991561   18.561326    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131412    6.801631   20.108273    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030388    8.977465   19.647011    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201490    8.940279   18.565005    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815818    8.362078   19.699851    ( 0.0000,  0.0000,  0.0000)
  63 H      1.342792    9.287854   18.552188    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671884    5.908257   20.080782    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640295    7.619795   20.085810    ( 0.0000,  0.0000,  0.0000)
  66 O      7.500386    2.564555   19.636889    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033696    4.578237   19.563827    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370485    0.284458   19.551362    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170425    2.323613   20.559870    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495909    6.945460   19.560268    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049454    8.917263   19.557318    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334592    4.759303   19.540862    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132155    6.767613   20.463500    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:28  -2.74   +inf  -270.317923    4             
iter:   2  22:08:34  -2.78  -2.35  -270.100121    4             
iter:   3  22:09:40  -3.36  -2.45  -269.819294    3             
iter:   4  22:10:46  -3.78  -2.82  -269.754106    4             
iter:   5  22:11:52  -3.86  -3.18  -269.748673    3             
iter:   6  22:12:58  -4.82  -3.07  -269.739327    3             
iter:   7  22:14:04  -4.04  -3.34  -269.742987    3             
iter:   8  22:15:10  -5.10  -3.37  -269.738031    3             
iter:   9  22:16:16  -5.27  -3.45  -269.735764    3             
iter:  10  22:17:22  -5.28  -3.70  -269.735065    3             
iter:  11  22:18:28  -5.89  -4.12  -269.734953    3             
iter:  12  22:19:34  -5.76  -4.07  -269.734977    2             
iter:  13  22:20:40  -6.05  -4.03  -269.735074    3             
iter:  14  22:21:47  -6.51  -4.36  -269.734944    2             
iter:  15  22:22:53  -6.52  -4.27  -269.734939    2             
iter:  16  22:23:59  -7.17  -4.60  -269.734939    2             
iter:  17  22:25:05  -7.87  -4.76  -269.734944    2             

Converged after 17 iterations.

Dipole moment: (46.030912, -9.483757, 0.116303) |e|*Ang

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

Kinetic:       -613.347246
Potential:     +459.588694
External:        +0.000000
XC:            -126.678197
Entropy (-ST):   -0.522191
Local:          +10.962902
--------------------------
Free energy:   -269.996039
Extrapolated:  -269.734944

Fermi level: -2.23133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49855    0.23384
  0   296     -2.46137    0.22723
  0   297     -2.31675    0.17536
  0   298     -1.98584    0.01977

  1   295     -2.55448    0.24050
  1   296     -2.51893    0.23666
  1   297     -2.41970    0.21701
  1   298     -2.32547    0.17984



Forces in eV/Ang:
  0 Cu    0.00300   -0.00854    0.03501
  1 Cu   -0.00405   -0.00231    0.05177
  2 Cu    0.00316   -0.00425    0.04082
  3 Cu   -0.00036    0.00179    0.03478
  4 Cu   -0.00415   -0.01398   -0.04415
  5 Cu   -0.01240    0.01307    0.04821
  6 Cu   -0.01309   -0.02339   -0.03708
  7 Cu   -0.00590   -0.01377   -0.03988
  8 Cu   -0.04517    0.02961    0.07628
  9 Cu   -0.01622   -0.00194   -0.00240
 10 Cu    0.03067    0.01136    0.02446
 11 Cu    0.02135   -0.00562    0.04855
 12 Cu    0.06564   -0.15637    0.22700
 13 Cu    0.09802    0.01749    0.14096
 14 Cu    0.00512    0.00071   -0.04651
 15 Cu    0.04039    0.00091   -0.04356
 16 Cu   -0.00287    0.00389    0.04923
 17 Cu    0.00992   -0.00032    0.04020
 18 Cu    0.00396    0.00826    0.02959
 19 Cu   -0.01452    0.00171    0.04157
 20 Cu   -0.01521   -0.03675   -0.00214
 21 Cu   -0.00272   -0.00440   -0.03460
 22 Cu   -0.01564   -0.00028   -0.05532
 23 Cu   -0.00039    0.00427   -0.00580
 24 Cu    0.00033    0.00217   -0.00003
 25 Cu    0.00427   -0.03862    0.04295
 26 Cu   -0.00280    0.01025   -0.00149
 27 Cu   -0.00402   -0.00334   -0.03891
 28 Cu    0.00275   -0.02073   -0.04011
 29 Cu    0.01465   -0.03263   -0.02282
 30 Cu   -0.00394    0.00021    0.04988
 31 Cu    0.00516   -0.00078    0.04315
 32 Cu    0.00249   -0.00044   -0.05783
 33 Cu   -0.00295   -0.02211   -0.06922
 34 Cu    0.01331    0.01267    0.01844
 35 Cu    0.00112   -0.01011   -0.00189
 36 Cu    0.02869    0.01840   -0.04668
 37 Cu   -0.11081    0.08507    0.30168
 38 Cu    0.00159    0.00433    0.04255
 39 Cu    0.00638    0.00577    0.05356
 40 Cu   -0.00943   -0.00438   -0.04876
 41 Cu    0.00646   -0.01232   -0.04228
 42 Cu    0.00403   -0.00230   -0.01918
 43 Cu   -0.00328   -0.00167    0.00416
 44 Cu    0.00604    0.00087   -0.01055
 45 Cu   -0.00107    0.00104   -0.04151
 46 Cu    0.00392    0.00299   -0.01874
 47 Cu    0.00162    0.00700   -0.05571
 48 H    -0.58412    0.26016    0.07791
 49 H    -0.13625    0.08919   -1.20578
 50 H    -0.46944   -0.26125    0.47777
 51 H     0.04847    0.00640   -0.01131
 52 H     0.01212   -0.00253   -0.12690
 53 H    -0.07008    0.19121   -0.03001
 54 H    -0.01121   -0.02056   -0.10404
 55 H    -0.07291    0.02954    0.03938
 56 H    -0.06898   -0.02181    0.02230
 57 H    -0.06512    0.08944   -0.00014
 58 H    -0.01041    0.01117   -0.08266
 59 H    -0.01917   -0.00007    0.01644
 60 H     0.01551   -0.02004   -0.00761
 61 H     0.00602   -0.00552   -0.09806
 62 H    -0.06119   -0.10179    0.01463
 63 H    -0.01942   -0.00879   -0.08671
 64 H    -0.00885   -0.04294    0.00016
 65 H    -0.02027    0.05145   -0.01290
 66 O     1.75443    0.28367   -0.44615
 67 O    -0.08730    0.16982    0.14619
 68 O     0.09708    0.06792    0.09917
 69 O    -0.16387   -0.09589    0.52307
 70 O     0.12603   -0.05214    0.11346
 71 O    -0.05119   -0.16420    0.11966
 72 O    -0.26269   -0.43474    0.17876
 73 O    -0.03209   -0.01239    0.02279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144375    1.472944   14.207253    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439553    3.685779   14.186656    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737048    1.471774   14.203761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014179    3.687894   14.196276    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292111    4.393252   16.361040    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018575    2.197303   16.349468    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707686    4.425730   16.271539    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437932    2.189652   16.293650    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728529    5.922714   14.196219    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013631    8.142155   14.195427    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294437    5.902812   14.208813    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577689    8.146229   14.187713    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578324    6.644053   16.278464    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287518    8.850703   16.307147    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005905    6.642604   16.313032    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296737    1.461225   14.201008    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578658    3.689477   14.189707    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158034    4.428266   16.259972    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.548960    2.212554   16.379631    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157334    5.919404   14.187379    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441945    8.139542   14.184655    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717616    8.870256   16.275437    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432804    6.648603   16.302825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147487    8.865631   16.268237    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343644    1.758168   19.745176    ( 0.0000,  0.0000,  0.0000)
  49 H      6.797571    2.798081   17.733417    ( 0.0000,  0.0000,  0.0000)
  50 H      6.589891    2.428321   20.012349    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016820    4.602421   19.660660    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178266    4.538896   18.570297    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766683    3.891688   19.687689    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373409    4.806718   18.536476    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735593    1.519078   20.168716    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676915    3.102170   20.187293    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357242    6.095974   19.668934    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359350    6.995886   18.559928    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131012    6.802360   20.106986    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030493    8.979048   19.647042    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200359    8.939479   18.563605    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813642    8.364658   19.699793    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343851    9.290691   18.550838    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673474    5.906489   20.080179    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639656    7.619813   20.085265    ( 0.0000,  0.0000,  0.0000)
  66 O      7.493048    2.568264   19.647858    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031749    4.579578   19.563876    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375787    0.285626   19.551109    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165569    2.320963   20.566246    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497972    6.949841   19.560950    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047332    8.911802   19.557362    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328781    4.753103   19.543478    ( 0.0000,  0.0000,  0.0000)
  73 O      5.133099    6.766731   20.461123    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:50  -2.89   +inf  -270.134741    4             
iter:   2  22:27:56  -2.96  -2.44  -269.979710    4             
iter:   3  22:29:02  -3.57  -2.53  -269.789231    3             
iter:   4  22:30:08  -3.93  -2.93  -269.752048    4             
iter:   5  22:31:14  -4.12  -3.23  -269.746424    3             
iter:   6  22:32:20  -5.05  -3.22  -269.741937    3             
iter:   7  22:33:26  -4.35  -3.50  -269.745053    2             
iter:   8  22:34:32  -5.44  -3.51  -269.742479    3             
iter:   9  22:35:38  -5.19  -3.56  -269.740637    3             
iter:  10  22:36:45  -5.43  -3.85  -269.740405    2             
iter:  11  22:37:51  -6.21  -4.13  -269.740193    2             
iter:  12  22:38:57  -5.92  -4.19  -269.740194    2             
iter:  13  22:40:03  -6.38  -4.23  -269.740286    2             
iter:  14  22:41:09  -7.04  -4.44  -269.740218    2             
iter:  15  22:42:15  -6.58  -4.38  -269.740186    2             
iter:  16  22:43:22  -7.38  -4.64  -269.740198    2             
iter:  17  22:44:28  -7.42  -4.81  -269.740219    2             

Converged after 17 iterations.

Dipole moment: (46.221600, -8.858449, 0.087879) |e|*Ang

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

Kinetic:       -610.856697
Potential:     +457.746637
External:        +0.000000
XC:            -127.326316
Entropy (-ST):   -0.522421
Local:          +10.957367
--------------------------
Free energy:   -270.001430
Extrapolated:  -269.740219

Fermi level: -2.25356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52162    0.23397
  0   296     -2.48290    0.22708
  0   297     -2.33804    0.17487
  0   298     -2.00868    0.01988

  1   295     -2.57749    0.24057
  1   296     -2.54193    0.23676
  1   297     -2.44062    0.21663
  1   298     -2.34729    0.17964



Forces in eV/Ang:
  0 Cu    0.00353   -0.00927    0.03571
  1 Cu   -0.00405   -0.00242    0.05351
  2 Cu    0.00310   -0.00437    0.04230
  3 Cu   -0.00067    0.00215    0.03689
  4 Cu   -0.00261   -0.01281   -0.03589
  5 Cu   -0.01386    0.01431    0.05319
  6 Cu   -0.01491   -0.02309   -0.03222
  7 Cu   -0.00550   -0.01421   -0.03634
  8 Cu   -0.04736    0.03242    0.08011
  9 Cu   -0.00903   -0.00357   -0.01027
 10 Cu    0.02966    0.01529    0.02693
 11 Cu    0.02008   -0.00386    0.04652
 12 Cu    0.04747   -0.06024    0.17789
 13 Cu    0.02114   -0.01680    0.10045
 14 Cu    0.01470   -0.00080   -0.03784
 15 Cu    0.02733    0.00169   -0.03370
 16 Cu   -0.00323    0.00433    0.05108
 17 Cu    0.00985   -0.00021    0.04186
 18 Cu    0.00383    0.00878    0.03061
 19 Cu   -0.01503    0.00209    0.04316
 20 Cu   -0.01499   -0.03801    0.00172
 21 Cu   -0.00176   -0.00639   -0.02767
 22 Cu   -0.01602    0.00041   -0.05253
 23 Cu    0.00184    0.00083   -0.00873
 24 Cu    0.00344   -0.00153   -0.00411
 25 Cu    0.00275   -0.04263    0.04747
 26 Cu   -0.00314    0.00755   -0.00787
 27 Cu   -0.01091   -0.01569   -0.03001
 28 Cu    0.00614   -0.01773   -0.03638
 29 Cu    0.02288   -0.04523   -0.02063
 30 Cu   -0.00440   -0.00033    0.05154
 31 Cu    0.00538   -0.00086    0.04426
 32 Cu    0.00379   -0.00035   -0.05274
 33 Cu   -0.00261   -0.02391   -0.06630
 34 Cu    0.01776    0.01417    0.02548
 35 Cu   -0.00185   -0.01258    0.00569
 36 Cu    0.02922    0.01322   -0.03208
 37 Cu    0.06213   -0.03831    0.09396
 38 Cu    0.00208    0.00437    0.04421
 39 Cu    0.00700    0.00567    0.05455
 40 Cu   -0.00964   -0.00486   -0.04623
 41 Cu    0.00650   -0.01262   -0.04219
 42 Cu    0.00351   -0.00229   -0.01759
 43 Cu   -0.00372    0.00079   -0.00378
 44 Cu    0.00308    0.00528   -0.01393
 45 Cu    0.00842    0.00855   -0.03753
 46 Cu    0.00578    0.00184   -0.01777
 47 Cu   -0.01044    0.02628   -0.04601
 48 H    -0.09833   -0.31691    0.14890
 49 H    -0.23255    0.16235   -1.00811
 50 H    -1.37357   -0.33369    0.82606
 51 H    -0.04239    0.00368    0.00545
 52 H    -0.01069    0.00921   -0.02425
 53 H    -0.16407    0.02187   -0.00062
 54 H    -0.03452   -0.05600    0.07327
 55 H    -0.15492   -0.14946    0.00120
 56 H    -0.10484    0.07346    0.02131
 57 H    -0.02169    0.02396    0.01760
 58 H     0.00653    0.00777    0.00111
 59 H    -0.01489    0.00006    0.02183
 60 H    -0.05632   -0.03319    0.00080
 61 H    -0.00760   -0.01663   -0.01752
 62 H     0.02377   -0.01428   -0.00220
 63 H    -0.01182   -0.01346   -0.01554
 64 H    -0.01839   -0.03880   -0.00454
 65 H    -0.03098    0.04951   -0.02057
 66 O     2.24292    0.87710   -0.86432
 67 O     0.03503    0.15449    0.02102
 68 O    -0.01677    0.00010    0.04236
 69 O    -0.12667   -0.03064    0.60699
 70 O     0.06651    0.00356    0.00155
 71 O     0.05570   -0.14269    0.02544
 72 O    -0.09411   -0.18423   -0.04506
 73 O    -0.03963   -0.00709    0.04289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144275    1.473000   14.207440    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439529    3.685755   14.186653    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737105    1.471789   14.203830    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014233    3.687868   14.196417    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292228    4.393116   16.361445    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018592    2.197217   16.349672    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707744    4.425689   16.271491    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437998    2.189627   16.293606    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728532    5.922697   14.196214    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013639    8.142132   14.195439    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294444    5.902705   14.208930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577680    8.146232   14.187716    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578294    6.643991   16.278425    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287532    8.850661   16.307108    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005963    6.642468   16.313013    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296781    1.461245   14.201089    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578652    3.689431   14.189736    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158080    4.428250   16.259954    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.549101    2.212456   16.379918    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157323    5.919385   14.187390    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441952    8.139539   14.184643    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717634    8.870251   16.275381    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432817    6.648565   16.302811    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147464    8.865672   16.268161    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343261    1.757428   19.745269    ( 0.0000,  0.0000,  0.0000)
  49 H      6.798297    2.798017   17.732372    ( 0.0000,  0.0000,  0.0000)
  50 H      6.585843    2.427402   20.014454    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016747    4.602362   19.660643    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178245    4.538792   18.570182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766327    3.891973   19.687662    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373343    4.806742   18.536636    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735189    1.518620   20.168511    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676617    3.102362   20.187140    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357167    6.096198   19.668954    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359358    6.996064   18.559891    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131028    6.802399   20.106945    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030355    8.979035   19.647043    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200302    8.939408   18.563517    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813687    8.364824   19.699757    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343900    9.290764   18.550745    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673491    5.906372   20.080120    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639570    7.619885   20.085183    ( 0.0000,  0.0000,  0.0000)
  66 O      7.498229    2.570461   19.645569    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031859    4.579786   19.563898    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375702    0.285859   19.551196    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165337    2.320856   20.567381    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498097    6.949989   19.560935    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047466    8.911469   19.557409    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328555    4.752838   19.543362    ( 0.0000,  0.0000,  0.0000)
  73 O      5.133029    6.766688   20.461183    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:46:58  -4.52   +inf  -269.772383    3             
iter:   2  22:48:04  -4.55  -3.24  -269.770064    3             
iter:   3  22:49:10  -5.29  -3.34  -269.764574    3             
iter:   4  22:50:16  -5.29  -3.83  -269.763797    3             
iter:   5  22:51:23  -5.95  -3.98  -269.763790    3             
iter:   6  22:52:29  -6.04  -4.02  -269.763557    3             
iter:   7  22:53:35  -6.23  -4.26  -269.763455    2             
iter:   8  22:54:41  -7.42  -4.22  -269.763445    2             

Converged after 8 iterations.

Dipole moment: (46.218874, -8.827463, 0.094666) |e|*Ang

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

Kinetic:       -610.715950
Potential:     +457.554944
External:        +0.000000
XC:            -127.267660
Entropy (-ST):   -0.522630
Local:          +10.926536
--------------------------
Free energy:   -270.024760
Extrapolated:  -269.763445

Fermi level: -2.25013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51848    0.23401
  0   296     -2.47967    0.22712
  0   297     -2.33482    0.17498
  0   298     -2.00480    0.01980

  1   295     -2.57409    0.24057
  1   296     -2.53848    0.23676
  1   297     -2.43691    0.21655
  1   298     -2.34365    0.17953



Forces in eV/Ang:
  0 Cu    0.00364   -0.00865    0.03045
  1 Cu   -0.00395   -0.00236    0.04789
  2 Cu    0.00300   -0.00386    0.03694
  3 Cu   -0.00061    0.00227    0.03165
  4 Cu   -0.00249   -0.01296   -0.03973
  5 Cu   -0.01369    0.01435    0.04997
  6 Cu   -0.01530   -0.02330   -0.03644
  7 Cu   -0.00585   -0.01414   -0.03994
  8 Cu   -0.04678    0.03218    0.07766
  9 Cu   -0.00931   -0.00316   -0.01191
 10 Cu    0.02993    0.01488    0.02376
 11 Cu    0.02038   -0.00380    0.04478
 12 Cu    0.04661   -0.06077    0.16675
 13 Cu    0.02224   -0.01662    0.09190
 14 Cu    0.01401   -0.00012   -0.04900
 15 Cu    0.02888    0.00147   -0.04554
 16 Cu   -0.00315    0.00374    0.04539
 17 Cu    0.00974   -0.00044    0.03659
 18 Cu    0.00382    0.00823    0.02518
 19 Cu   -0.01483    0.00194    0.03793
 20 Cu   -0.01516   -0.03798   -0.00163
 21 Cu   -0.00204   -0.00641   -0.03108
 22 Cu   -0.01585    0.00071   -0.05619
 23 Cu    0.00143    0.00192   -0.01064
 24 Cu    0.00271   -0.00185   -0.00652
 25 Cu    0.00271   -0.04257    0.04564
 26 Cu   -0.00284    0.00740   -0.01011
 27 Cu   -0.00991   -0.01555   -0.04245
 28 Cu    0.00523   -0.01857   -0.04635
 29 Cu    0.02217   -0.04516   -0.03176
 30 Cu   -0.00442    0.00015    0.04623
 31 Cu    0.00523   -0.00076    0.03838
 32 Cu    0.00398   -0.00024   -0.05660
 33 Cu   -0.00232   -0.02421   -0.07069
 34 Cu    0.01725    0.01403    0.02412
 35 Cu   -0.00196   -0.01195    0.00541
 36 Cu    0.03056    0.01531   -0.04662
 37 Cu    0.06249   -0.04021    0.07822
 38 Cu    0.00202    0.00385    0.03869
 39 Cu    0.00690    0.00539    0.04945
 40 Cu   -0.00937   -0.00479   -0.04981
 41 Cu    0.00638   -0.01233   -0.04587
 42 Cu    0.00361   -0.00213   -0.02121
 43 Cu   -0.00319    0.00141   -0.00522
 44 Cu    0.00346    0.00435   -0.01632
 45 Cu    0.00831    0.00793   -0.04839
 46 Cu    0.00569    0.00151   -0.02833
 47 Cu   -0.00936    0.02435   -0.05709
 48 H    -0.06491   -0.32678    0.14519
 49 H    -0.23705    0.16439   -0.99964
 50 H    -1.02506   -0.25780    0.67708
 51 H    -0.04253    0.00419    0.00602
 52 H    -0.01015    0.00978   -0.02275
 53 H    -0.17158   -0.00313    0.00121
 54 H    -0.03495   -0.05668    0.06776
 55 H    -0.13861   -0.13259    0.01218
 56 H    -0.08948    0.06375    0.02865
 57 H    -0.01686    0.01772    0.01834
 58 H     0.00701    0.00774    0.00132
 59 H    -0.01679   -0.00012    0.02325
 60 H    -0.05141   -0.03414    0.00130
 61 H    -0.00672   -0.01717   -0.01731
 62 H     0.02382   -0.01619   -0.00129
 63 H    -0.01259   -0.01219   -0.01007
 64 H    -0.01765   -0.03643   -0.00348
 65 H    -0.02928    0.04556   -0.01893
 66 O     1.81092    0.80264   -0.69072
 67 O     0.03407    0.14688    0.02432
 68 O    -0.01072   -0.01167    0.04164
 69 O    -0.11083   -0.03512    0.56969
 70 O     0.06215    0.00872    0.00596
 71 O     0.04897   -0.13355    0.03045
 72 O    -0.06732   -0.14086   -0.03630
 73 O    -0.03668   -0.00513    0.04103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144077    1.473109   14.207808    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439479    3.685708   14.186644    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737220    1.471817   14.203959    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014343    3.687814   14.196697    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292460    4.392840   16.362228    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018628    2.197045   16.350056    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707859    4.425606   16.271365    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438136    2.189573   16.293484    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728538    5.922664   14.196199    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013655    8.142084   14.195456    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294459    5.902489   14.209160    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577664    8.146236   14.187716    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578236    6.643867   16.278313    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287559    8.850574   16.307005    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006079    6.642195   16.312946    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296869    1.461283   14.201249    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578640    3.689340   14.189796    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158175    4.428221   16.259880    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.549385    2.212257   16.380461    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157304    5.919348   14.187407    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441967    8.139528   14.184613    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717671    8.870238   16.275239    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432844    6.648484   16.302754    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147418    8.865747   16.267978    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342569    1.755917   19.745432    ( 0.0000,  0.0000,  0.0000)
  49 H      6.799811    2.797868   17.730350    ( 0.0000,  0.0000,  0.0000)
  50 H      6.578633    2.425756   20.018280    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016599    4.602244   19.660609    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178203    4.538579   18.569950    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765590    3.892489   19.687612    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373210    4.806798   18.536942    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734421    1.517741   20.168120    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676058    3.102721   20.186841    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357029    6.096638   19.668996    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359374    6.996431   18.559814    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131057    6.802478   20.106862    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030092    8.979009   19.647045    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200188    8.939262   18.563340    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813778    8.365163   19.699686    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344000    9.290919   18.550571    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673531    5.906143   20.080003    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639401    7.620016   20.085021    ( 0.0000,  0.0000,  0.0000)
  66 O      7.507458    2.574680   19.641431    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032079    4.580178   19.563951    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375543    0.286307   19.551367    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164917    2.320626   20.569550    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498335    6.950309   19.560917    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047718    8.910824   19.557517    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328173    4.752433   19.543151    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132899    6.766604   20.461298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:58:12  -4.14   +inf  -269.805484    3             
iter:   2  22:59:18  -4.92  -3.27  -269.799726    3             
iter:   3  23:00:24  -5.17  -3.51  -269.798318    3             
iter:   4  23:01:29  -5.07  -3.46  -269.795563    3             
iter:   5  23:02:35  -5.21  -3.70  -269.794703    2             
iter:   6  23:03:41  -5.49  -4.00  -269.794520    3             
iter:   7  23:04:47  -5.94  -4.13  -269.794299    3             
iter:   8  23:05:53  -7.28  -4.19  -269.794283    2             
iter:   9  23:06:59  -6.71  -4.27  -269.794285    2             
iter:  10  23:08:05  -6.57  -4.47  -269.794347    2             
iter:  11  23:09:11  -7.05  -4.50  -269.794290    2             
iter:  12  23:10:17  -8.28  -4.78  -269.794297    2             

Converged after 12 iterations.

Dipole moment: (46.192810, -8.765272, 0.096037) |e|*Ang

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

Kinetic:       -612.111719
Potential:     +458.643928
External:        +0.000000
XC:            -127.003396
Entropy (-ST):   -0.522490
Local:          +10.938135
--------------------------
Free energy:   -270.055543
Extrapolated:  -269.794297

Fermi level: -2.24745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51562    0.23398
  0   296     -2.47686    0.22710
  0   297     -2.33196    0.17488
  0   298     -2.00241    0.01985

  1   295     -2.57152    0.24058
  1   296     -2.53580    0.23676
  1   297     -2.43451    0.21663
  1   298     -2.34122    0.17966



Forces in eV/Ang:
  0 Cu    0.00345   -0.00914    0.03521
  1 Cu   -0.00406   -0.00242    0.05261
  2 Cu    0.00320   -0.00426    0.04183
  3 Cu   -0.00071    0.00219    0.03614
  4 Cu   -0.00258   -0.01270   -0.03653
  5 Cu   -0.01393    0.01415    0.05297
  6 Cu   -0.01524   -0.02310   -0.03273
  7 Cu   -0.00587   -0.01455   -0.03672
  8 Cu   -0.04541    0.03094    0.07793
  9 Cu   -0.00872   -0.00316   -0.00966
 10 Cu    0.02939    0.01436    0.02546
 11 Cu    0.02028   -0.00370    0.04577
 12 Cu    0.04739   -0.05950    0.17207
 13 Cu    0.02220   -0.01658    0.09614
 14 Cu    0.01475   -0.00082   -0.03585
 15 Cu    0.02693    0.00211   -0.03287
 16 Cu   -0.00317    0.00418    0.05022
 17 Cu    0.00994   -0.00024    0.04129
 18 Cu    0.00368    0.00866    0.03000
 19 Cu   -0.01504    0.00216    0.04271
 20 Cu   -0.01499   -0.03845    0.00116
 21 Cu   -0.00198   -0.00613   -0.02777
 22 Cu   -0.01584    0.00111   -0.05307
 23 Cu    0.00179    0.00164   -0.00900
 24 Cu    0.00305   -0.00187   -0.00442
 25 Cu    0.00258   -0.04188    0.04647
 26 Cu   -0.00284    0.00707   -0.00795
 27 Cu   -0.01002   -0.01574   -0.02926
 28 Cu    0.00580   -0.01806   -0.03715
 29 Cu    0.02231   -0.04454   -0.02068
 30 Cu   -0.00442   -0.00027    0.05091
 31 Cu    0.00544   -0.00082    0.04329
 32 Cu    0.00429   -0.00056   -0.05314
 33 Cu   -0.00228   -0.02429   -0.06746
 34 Cu    0.01671    0.01352    0.02639
 35 Cu   -0.00220   -0.01167    0.00847
 36 Cu    0.02869    0.01260   -0.03270
 37 Cu    0.07060   -0.04447    0.07313
 38 Cu    0.00219    0.00425    0.04359
 39 Cu    0.00691    0.00561    0.05435
 40 Cu   -0.00927   -0.00513   -0.04686
 41 Cu    0.00612   -0.01263   -0.04279
 42 Cu    0.00353   -0.00166   -0.01862
 43 Cu   -0.00340    0.00149   -0.00389
 44 Cu    0.00313    0.00494   -0.01447
 45 Cu    0.00847    0.00757   -0.03598
 46 Cu    0.00575    0.00228   -0.01753
 47 Cu   -0.00937    0.02461   -0.04438
 48 H    -0.00887   -0.32164    0.13117
 49 H    -0.24245    0.16940   -0.97965
 50 H    -0.46076   -0.11955    0.42724
 51 H    -0.04177    0.00520    0.00541
 52 H    -0.01043    0.01149   -0.01644
 53 H    -0.18345   -0.05280    0.00218
 54 H    -0.03541   -0.05747    0.05693
 55 H    -0.11011   -0.09907    0.03404
 56 H    -0.06243    0.04269    0.04388
 57 H    -0.00777    0.00688    0.01688
 58 H     0.00857    0.00659    0.00502
 59 H    -0.01984   -0.00045    0.02406
 60 H    -0.04170   -0.03593    0.00083
 61 H    -0.00633   -0.01871   -0.01320
 62 H     0.02524   -0.02078   -0.00169
 63 H    -0.01280   -0.01016    0.00166
 64 H    -0.01688   -0.03187   -0.00314
 65 H    -0.02667    0.03772   -0.01729
 66 O     1.05996    0.64789   -0.41173
 67 O     0.02817    0.13440    0.01135
 68 O    -0.00061   -0.02093    0.02001
 69 O    -0.12877   -0.04799    0.50547
 70 O     0.04964    0.01584   -0.00651
 71 O     0.03326   -0.11794    0.01893
 72 O    -0.03140   -0.08499   -0.03668
 73 O    -0.03529   -0.00165    0.03265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143777    1.473273   14.208375    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439402    3.685635   14.186635    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737396    1.471856   14.204160    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014513    3.687730   14.197132    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292819    4.392419   16.363435    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018680    2.196775   16.350647    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708041    4.425474   16.271200    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438343    2.189491   16.293323    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728548    5.922613   14.196179    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013679    8.142008   14.195488    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294481    5.902157   14.209515    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577638    8.146241   14.187721    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578148    6.643674   16.278167    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287600    8.850442   16.306863    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006257    6.641774   16.312863    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297004    1.461340   14.201504    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578619    3.689200   14.189899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158317    4.428168   16.259794    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.549842    2.211937   16.381279    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157275    5.919289   14.187436    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441988    8.139512   14.184571    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717727    8.870213   16.275047    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432884    6.648360   16.302689    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147350    8.865861   16.267723    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341702    1.753602   19.745611    ( 0.0000,  0.0000,  0.0000)
  49 H      6.802225    2.797615   17.727390    ( 0.0000,  0.0000,  0.0000)
  50 H      6.569822    2.423767   20.023154    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016376    4.602062   19.660553    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178139    4.538249   18.569613    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764404    3.893104   19.687538    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373004    4.806891   18.537369    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733349    1.516508   20.167587    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675302    3.103196   20.186425    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356850    6.097284   19.669056    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359404    6.997003   18.559707    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131092    6.802601   20.106732    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029723    8.978966   19.647048    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200011    8.939028   18.563078    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813924    8.365683   19.699576    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344159    9.291174   18.550345    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673600    5.905807   20.079821    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639150    7.620185   20.084776    ( 0.0000,  0.0000,  0.0000)
  66 O      7.518625    2.580581   19.636183    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032398    4.580723   19.563993    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375333    0.286973   19.551557    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164229    2.320219   20.572612    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498654    6.950843   19.560854    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048045    8.909890   19.557653    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327738    4.752062   19.542836    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132707    6.766488   20.461442    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:12:02  -3.87   +inf  -269.846266    4             
iter:   2  23:13:08  -4.10  -2.99  -269.835990    3             
iter:   3  23:14:14  -4.73  -3.09  -269.821544    3             
iter:   4  23:15:20  -4.71  -3.48  -269.817267    3             
iter:   5  23:16:26  -5.09  -3.62  -269.816543    2             
iter:   6  23:17:32  -5.25  -3.71  -269.815780    3             
iter:   7  23:18:38  -5.59  -3.88  -269.815549    3             
iter:   8  23:19:44  -6.66  -3.88  -269.815414    2             
iter:   9  23:20:50  -5.79  -4.03  -269.815520    3             
iter:  10  23:21:56  -7.04  -4.30  -269.815399    2             
iter:  11  23:23:02  -7.28  -4.56  -269.815414    2             
iter:  12  23:24:08  -7.53  -4.69  -269.815400    2             

Converged after 12 iterations.

Dipole moment: (46.112797, -8.672858, 0.102840) |e|*Ang

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

Kinetic:       -612.852776
Potential:     +459.126667
External:        +0.000000
XC:            -126.767386
Entropy (-ST):   -0.522539
Local:          +10.939364
--------------------------
Free energy:   -270.076670
Extrapolated:  -269.815400

Fermi level: -2.24293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51128    0.23401
  0   296     -2.47243    0.22712
  0   297     -2.32750    0.17492
  0   298     -1.99772    0.01982

  1   295     -2.56707    0.24059
  1   296     -2.53120    0.23675
  1   297     -2.42981    0.21658
  1   298     -2.33678    0.17970



Forces in eV/Ang:
  0 Cu    0.00361   -0.00890    0.03246
  1 Cu   -0.00397   -0.00244    0.04990
  2 Cu    0.00315   -0.00404    0.03914
  3 Cu   -0.00057    0.00218    0.03358
  4 Cu   -0.00222   -0.01271   -0.03621
  5 Cu   -0.01418    0.01485    0.05360
  6 Cu   -0.01545   -0.02326   -0.03259
  7 Cu   -0.00567   -0.01428   -0.03677
  8 Cu   -0.04320    0.03027    0.07276
  9 Cu   -0.00834   -0.00300   -0.01163
 10 Cu    0.02852    0.01443    0.02156
 11 Cu    0.01995   -0.00379    0.04245
 12 Cu    0.04643   -0.05928    0.16300
 13 Cu    0.02258   -0.01633    0.08936
 14 Cu    0.01471   -0.00074   -0.04040
 15 Cu    0.02806    0.00230   -0.03786
 16 Cu   -0.00327    0.00396    0.04760
 17 Cu    0.00974   -0.00031    0.03856
 18 Cu    0.00379    0.00844    0.02721
 19 Cu   -0.01491    0.00209    0.04005
 20 Cu   -0.01513   -0.03870    0.00103
 21 Cu   -0.00178   -0.00654   -0.02755
 22 Cu   -0.01611    0.00090   -0.05295
 23 Cu    0.00160    0.00163   -0.01102
 24 Cu    0.00318   -0.00217   -0.00713
 25 Cu    0.00255   -0.04130    0.04310
 26 Cu   -0.00276    0.00655   -0.01045
 27 Cu   -0.00889   -0.01523   -0.03459
 28 Cu    0.00529   -0.01875   -0.04111
 29 Cu    0.02152   -0.04376   -0.02560
 30 Cu   -0.00455   -0.00010    0.04828
 31 Cu    0.00523   -0.00080    0.04067
 32 Cu    0.00442   -0.00004   -0.05281
 33 Cu   -0.00238   -0.02485   -0.06739
 34 Cu    0.01589    0.01321    0.02377
 35 Cu   -0.00208   -0.01098    0.00772
 36 Cu    0.02902    0.01301   -0.04060
 37 Cu    0.07744   -0.05075    0.05093
 38 Cu    0.00218    0.00407    0.04082
 39 Cu    0.00698    0.00548    0.05154
 40 Cu   -0.00941   -0.00502   -0.04752
 41 Cu    0.00640   -0.01248   -0.04392
 42 Cu    0.00357   -0.00189   -0.01931
 43 Cu   -0.00309    0.00159   -0.00564
 44 Cu    0.00288    0.00518   -0.01648
 45 Cu    0.00842    0.00629   -0.03984
 46 Cu    0.00586    0.00288   -0.02332
 47 Cu   -0.00817    0.02182   -0.04877
 48 H     0.02739   -0.26831    0.10987
 49 H    -0.25174    0.17645   -0.95166
 50 H     0.12646    0.03790    0.16360
 51 H    -0.03921    0.00655    0.00623
 52 H    -0.00979    0.01329   -0.00879
 53 H    -0.19560   -0.10810    0.00507
 54 H    -0.03565   -0.05761    0.03993
 55 H    -0.07077   -0.05407    0.06439
 56 H    -0.02334    0.01130    0.06676
 57 H     0.00379   -0.00704    0.01686
 58 H     0.00984    0.00579    0.00761
 59 H    -0.02510   -0.00068    0.02720
 60 H    -0.02749   -0.03811    0.00197
 61 H    -0.00495   -0.02047   -0.00811
 62 H     0.02493   -0.02723    0.00002
 63 H    -0.01362   -0.00706    0.01463
 64 H    -0.01534   -0.02580   -0.00108
 65 H    -0.02263    0.02727   -0.01346
 66 O     0.29167    0.42650   -0.09251
 67 O     0.01956    0.11636    0.00749
 68 O     0.00896   -0.03233    0.00934
 69 O    -0.13181   -0.06070    0.41473
 70 O     0.03594    0.02348   -0.00598
 71 O     0.01243   -0.09572    0.01600
 72 O     0.01152   -0.01581   -0.01588
 73 O    -0.02987    0.00288    0.02547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143363    1.473499   14.209155    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439297    3.685532   14.186619    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737638    1.471909   14.204427    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014753    3.687610   14.197737    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293323    4.391832   16.365103    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018751    2.196392   16.351451    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708300    4.425284   16.270968    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438636    2.189376   16.293093    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728561    5.922541   14.196144    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013713    8.141897   14.195526    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294512    5.901692   14.210003    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577604    8.146244   14.187722    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578029    6.643402   16.277958    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287658    8.850253   16.306661    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006506    6.641182   16.312742    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297191    1.461419   14.201862    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578590    3.689003   14.190052    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158513    4.428087   16.259662    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.550524    2.211458   16.382356    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157235    5.919206   14.187474    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442017    8.139490   14.184506    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717806    8.870170   16.274779    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432943    6.648184   16.302588    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147258    8.866009   16.267363    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340739    1.750573   19.745713    ( 0.0000,  0.0000,  0.0000)
  49 H      6.805718    2.797239   17.723454    ( 0.0000,  0.0000,  0.0000)
  50 H      6.561423    2.421984   20.028229    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016075    4.601809   19.660475    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178050    4.537785   18.569178    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762638    3.893630   19.687450    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372710    4.807030   18.537871    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732070    1.515031   20.167002    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674465    3.103684   20.185957    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356667    6.098121   19.669136    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359455    6.997817   18.559572    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131113    6.802776   20.106559    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029287    8.978895   19.647055    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199767    8.938683   18.562736    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814134    8.366399   19.699425    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344384    9.291562   18.550109    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673710    5.905365   20.079571    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638817    7.620358   20.084448    ( 0.0000,  0.0000,  0.0000)
  66 O      7.529103    2.587590   19.630855    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032802    4.581377   19.564008    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375095    0.287861   19.551730    ( 0.0000,  0.0000,  0.0000)
  69 O      5.163210    2.319551   20.576362    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499014    6.951662   19.560740    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048377    8.908700   19.557810    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327404    4.752003   19.542483    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132465    6.766350   20.461593    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:25:54  -3.90   +inf  -269.836583    4             
iter:   2  23:27:00  -4.76  -3.24  -269.830551    3             
iter:   3  23:28:06  -4.92  -3.34  -269.828071    3             
iter:   4  23:29:12  -4.71  -3.41  -269.823158    3             
iter:   5  23:30:18  -5.08  -3.57  -269.822120    3             
iter:   6  23:31:24  -5.11  -3.74  -269.821486    3             
iter:   7  23:32:30  -5.56  -3.87  -269.821167    3             
iter:   8  23:33:36  -6.61  -3.89  -269.821051    2             
iter:   9  23:34:42  -5.93  -4.03  -269.821105    3             
iter:  10  23:35:48  -6.98  -4.46  -269.821021    2             
iter:  11  23:36:54  -7.35  -4.55  -269.821039    2             
iter:  12  23:38:00  -7.72  -4.76  -269.821024    2             

Converged after 12 iterations.

Dipole moment: (45.989184, -8.549639, 0.108681) |e|*Ang

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

Kinetic:       -613.727941
Potential:     +459.722884
External:        +0.000000
XC:            -126.504719
Entropy (-ST):   -0.522594
Local:          +10.950049
--------------------------
Free energy:   -270.082321
Extrapolated:  -269.821024

Fermi level: -2.23779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50628    0.23403
  0   296     -2.46736    0.22713
  0   297     -2.32235    0.17491
  0   298     -1.99248    0.01980

  1   295     -2.56207    0.24060
  1   296     -2.52608    0.23675
  1   297     -2.42480    0.21662
  1   298     -2.33176    0.17976



Forces in eV/Ang:
  0 Cu    0.00336   -0.00919    0.03390
  1 Cu   -0.00395   -0.00234    0.05137
  2 Cu    0.00316   -0.00429    0.04074
  3 Cu   -0.00087    0.00228    0.03521
  4 Cu   -0.00211   -0.01223   -0.03519
  5 Cu   -0.01476    0.01503    0.05463
  6 Cu   -0.01544   -0.02299   -0.03173
  7 Cu   -0.00554   -0.01450   -0.03592
  8 Cu   -0.04011    0.02849    0.06764
  9 Cu   -0.00716   -0.00252   -0.01270
 10 Cu    0.02757    0.01392    0.01928
 11 Cu    0.01950   -0.00388    0.04061
 12 Cu    0.04614   -0.06052    0.15879
 13 Cu    0.02447   -0.01619    0.08548
 14 Cu    0.01632   -0.00186   -0.03789
 15 Cu    0.02820    0.00232   -0.03482
 16 Cu   -0.00307    0.00422    0.04928
 17 Cu    0.00996   -0.00038    0.04019
 18 Cu    0.00358    0.00871    0.02884
 19 Cu   -0.01487    0.00205    0.04163
 20 Cu   -0.01485   -0.03954    0.00143
 21 Cu   -0.00160   -0.00657   -0.02646
 22 Cu   -0.01600    0.00121   -0.05240
 23 Cu    0.00139    0.00162   -0.01220
 24 Cu    0.00339   -0.00258   -0.00814
 25 Cu    0.00241   -0.03995    0.04007
 26 Cu   -0.00270    0.00549   -0.01171
 27 Cu   -0.00846   -0.01431   -0.03227
 28 Cu    0.00496   -0.01769   -0.03944
 29 Cu    0.02116   -0.04214   -0.02373
 30 Cu   -0.00431   -0.00041    0.04981
 31 Cu    0.00551   -0.00072    0.04220
 32 Cu    0.00498   -0.00002   -0.05186
 33 Cu   -0.00244   -0.02501   -0.06699
 34 Cu    0.01445    0.01249    0.02378
 35 Cu   -0.00241   -0.00998    0.00871
 36 Cu    0.02722    0.01052   -0.03919
 37 Cu    0.08588   -0.05797    0.02862
 38 Cu    0.00220    0.00433    0.04253
 39 Cu    0.00672    0.00541    0.05311
 40 Cu   -0.00938   -0.00550   -0.04766
 41 Cu    0.00609   -0.01281   -0.04416
 42 Cu    0.00324   -0.00154   -0.01955
 43 Cu   -0.00262    0.00207   -0.00735
 44 Cu    0.00256    0.00546   -0.01749
 45 Cu    0.00941    0.00560   -0.03702
 46 Cu    0.00636    0.00428   -0.02369
 47 Cu   -0.00784    0.02010   -0.04608
 48 H     0.02834   -0.14169    0.07468
 49 H    -0.26335    0.18699   -0.91775
 50 H     0.59188    0.18590   -0.05580
 51 H    -0.03256    0.00883    0.00566
 52 H    -0.00941    0.01609    0.00058
 53 H    -0.19745   -0.15018    0.00463
 54 H    -0.03522   -0.05655    0.01715
 55 H    -0.02976   -0.00352    0.09916
 56 H     0.02015   -0.02933    0.09583
 57 H     0.01550   -0.01988    0.01459
 58 H     0.01130    0.00428    0.00933
 59 H    -0.03251   -0.00084    0.03020
 60 H    -0.00946   -0.04109    0.00215
 61 H    -0.00399   -0.02303   -0.00071
 62 H     0.02382   -0.03655    0.00084
 63 H    -0.01374   -0.00423    0.02469
 64 H    -0.01403   -0.01838    0.00024
 65 H    -0.01845    0.01520   -0.01019
 66 O    -0.27698    0.15130    0.17459
 67 O     0.00668    0.09704   -0.00158
 68 O     0.01800   -0.03836   -0.00415
 69 O    -0.14898   -0.06844    0.31422
 70 O     0.02299    0.02803   -0.00810
 71 O    -0.01178   -0.07294    0.00586
 72 O     0.03897    0.03222    0.00517
 73 O    -0.02378    0.00711    0.01500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142849    1.473780   14.210127    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439166    3.685402   14.186591    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737942    1.471973   14.204750    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015062    3.687455   14.198500    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293967    4.391079   16.367203    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018847    2.195898   16.352445    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708643    4.425035   16.270680    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439013    2.189228   16.292807    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728577    5.922448   14.196089    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013760    8.141752   14.195563    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294553    5.901101   14.210607    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577559    8.146242   14.187712    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577880    6.643057   16.277696    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287730    8.850015   16.306405    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006823    6.640429   16.312590    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297427    1.461517   14.202323    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578551    3.688752   14.190258    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158755    4.427967   16.259491    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551451    2.210802   16.383624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157186    5.919100   14.187511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442051    8.139464   14.184412    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717911    8.870105   16.274446    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433021    6.647965   16.302450    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147144    8.866185   16.266911    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339652    1.747407   19.745583    ( 0.0000,  0.0000,  0.0000)
  49 H      6.810234    2.796767   17.718665    ( 0.0000,  0.0000,  0.0000)
  50 H      6.555449    2.421032   20.032553    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015725    4.601499   19.660371    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177937    4.537205   18.568691    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760289    3.893888   19.687345    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372331    4.807217   18.538350    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730763    1.513526   20.166515    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673735    3.104013   20.185562    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356531    6.099089   19.669228    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359534    6.998859   18.559417    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131085    6.803000   20.106360    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028861    8.978781   19.647068    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199459    8.938218   18.562349    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814404    8.367268   19.699241    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344673    9.292090   18.549906    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673865    5.904852   20.079260    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638421    7.620485   20.084052    ( 0.0000,  0.0000,  0.0000)
  66 O      7.536524    2.594509   19.626565    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033230    4.582065   19.563959    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374861    0.288947   19.551827    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161778    2.318591   20.580368    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499361    6.952778   19.560569    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048610    8.907350   19.557946    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327284    4.752447   19.542183    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132200    6.766209   20.461707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:45  -4.06   +inf  -269.829740    4             
iter:   2  23:40:51  -4.77  -3.27  -269.825059    3             
iter:   3  23:41:57  -5.10  -3.36  -269.822333    3             
iter:   4  23:43:03  -4.89  -3.52  -269.819154    3             
iter:   5  23:44:09  -5.22  -3.65  -269.818462    2             
iter:   6  23:45:15  -5.31  -3.81  -269.817968    3             
iter:   7  23:46:21  -5.80  -3.95  -269.817761    3             
iter:   8  23:47:27  -6.73  -3.97  -269.817681    2             
iter:   9  23:48:33  -6.16  -4.13  -269.817743    3             
iter:  10  23:49:39  -7.21  -4.50  -269.817684    2             
iter:  11  23:50:45  -7.28  -4.58  -269.817707    2             
iter:  12  23:51:51  -7.71  -4.76  -269.817695    2             

Converged after 12 iterations.

Dipole moment: (45.863361, -8.400561, 0.111656) |e|*Ang

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

Kinetic:       -614.705992
Potential:     +460.445419
External:        +0.000000
XC:            -126.248687
Entropy (-ST):   -0.522601
Local:          +10.952866
--------------------------
Free energy:   -270.078996
Extrapolated:  -269.817695

Fermi level: -2.23556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50416    0.23405
  0   296     -2.46513    0.22713
  0   297     -2.32000    0.17485
  0   298     -1.99021    0.01980

  1   295     -2.55999    0.24062
  1   296     -2.52391    0.23676
  1   297     -2.42247    0.21659
  1   298     -2.32968    0.17983



Forces in eV/Ang:
  0 Cu    0.00401   -0.00875    0.03280
  1 Cu   -0.00386   -0.00234    0.05048
  2 Cu    0.00315   -0.00379    0.03971
  3 Cu   -0.00031    0.00225    0.03424
  4 Cu   -0.00099   -0.01244   -0.03314
  5 Cu   -0.01474    0.01634    0.05692
  6 Cu   -0.01633   -0.02335   -0.02990
  7 Cu   -0.00517   -0.01391   -0.03435
  8 Cu   -0.03594    0.02676    0.06108
  9 Cu   -0.00568   -0.00259   -0.01289
 10 Cu    0.02633    0.01364    0.01639
 11 Cu    0.01881   -0.00432    0.03784
 12 Cu    0.04479   -0.05929    0.15084
 13 Cu    0.02400   -0.01644    0.08050
 14 Cu    0.01649   -0.00215   -0.03581
 15 Cu    0.02981    0.00243   -0.03286
 16 Cu   -0.00369    0.00382    0.04836
 17 Cu    0.00922   -0.00036    0.03897
 18 Cu    0.00417    0.00830    0.02764
 19 Cu   -0.01477    0.00204    0.04053
 20 Cu   -0.01546   -0.03988    0.00262
 21 Cu   -0.00107   -0.00745   -0.02457
 22 Cu   -0.01707    0.00068   -0.05085
 23 Cu    0.00163    0.00123   -0.01212
 24 Cu    0.00370   -0.00265   -0.00893
 25 Cu    0.00206   -0.03870    0.03735
 26 Cu   -0.00296    0.00471   -0.01239
 27 Cu   -0.00663   -0.01309   -0.03042
 28 Cu    0.00428   -0.01848   -0.03756
 29 Cu    0.01982   -0.04024   -0.02251
 30 Cu   -0.00496   -0.00008    0.04889
 31 Cu    0.00487   -0.00069    0.04132
 32 Cu    0.00471    0.00087   -0.04985
 33 Cu   -0.00258   -0.02610   -0.06543
 34 Cu    0.01232    0.01165    0.02176
 35 Cu   -0.00277   -0.00882    0.00892
 36 Cu    0.02781    0.01044   -0.04000
 37 Cu    0.09767   -0.06858   -0.00293
 38 Cu    0.00224    0.00390    0.04129
 39 Cu    0.00735    0.00534    0.05180
 40 Cu   -0.00962   -0.00515   -0.04709
 41 Cu    0.00695   -0.01243   -0.04409
 42 Cu    0.00375   -0.00210   -0.01925
 43 Cu   -0.00238    0.00209   -0.00708
 44 Cu    0.00251    0.00660   -0.01711
 45 Cu    0.00943    0.00374   -0.03421
 46 Cu    0.00655    0.00573   -0.02380
 47 Cu   -0.00589    0.01606   -0.04308
 48 H    -0.01118    0.03331    0.03670
 49 H    -0.27949    0.20056   -0.87594
 50 H     0.87789    0.29508   -0.19737
 51 H    -0.02197    0.01140    0.00577
 52 H    -0.00892    0.01879    0.01137
 53 H    -0.18288   -0.15891    0.00336
 54 H    -0.03355   -0.05355   -0.00462
 55 H     0.00661    0.04247    0.13195
 56 H     0.06172   -0.07353    0.12713
 57 H     0.02450   -0.02790    0.01257
 58 H     0.01237    0.00320    0.01033
 59 H    -0.04071   -0.00044    0.03444
 60 H     0.00858   -0.04356    0.00346
 61 H    -0.00331   -0.02543    0.00953
 62 H     0.02065   -0.04562    0.00294
 63 H    -0.01375   -0.00147    0.03037
 64 H    -0.01292   -0.01121    0.00242
 65 H    -0.01462    0.00423   -0.00623
 66 O    -0.59812   -0.13937    0.37176
 67 O    -0.00867    0.07860   -0.01029
 68 O     0.02106   -0.03588   -0.01039
 69 O    -0.15986   -0.06610    0.21635
 70 O     0.01391    0.02769   -0.00700
 71 O    -0.03357   -0.05156   -0.00644
 72 O     0.04333    0.04613    0.03289
 73 O    -0.01582    0.01013    0.00594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142831    1.473791   14.210161    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439162    3.685397   14.186589    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737954    1.471975   14.204759    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015075    3.687448   14.198529    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293993    4.391049   16.367282    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018851    2.195877   16.352480    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708659    4.425024   16.270670    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439030    2.189222   16.292797    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728577    5.922444   14.196086    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013763    8.141746   14.195563    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294554    5.901077   14.210629    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577557    8.146241   14.187710    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577876    6.643044   16.277687    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287733    8.850006   16.306395    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006835    6.640400   16.312585    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297436    1.461521   14.202342    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578548    3.688742   14.190268    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158765    4.427961   16.259483    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551501    2.210765   16.383651    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157185    5.919096   14.187511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442052    8.139464   14.184407    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717916    8.870100   16.274434    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433025    6.647958   16.302443    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147141    8.866189   16.266895    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339594    1.747454   19.745528    ( 0.0000,  0.0000,  0.0000)
  49 H      6.810416    2.796755   17.718504    ( 0.0000,  0.0000,  0.0000)
  50 H      6.555863    2.421193   20.032426    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015720    4.601490   19.660366    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177933    4.537185   18.568684    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760189    3.893851   19.687340    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372316    4.807226   18.538340    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730763    1.513530   20.166542    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673765    3.103970   20.185586    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356541    6.099113   19.669229    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359539    6.998901   18.559414    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131073    6.803009   20.106358    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028867    8.978771   19.647069    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199448    8.938195   18.562344    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814414    8.367293   19.699236    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344685    9.292117   18.549911    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673873    5.904840   20.079250    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638410    7.620474   20.084040    ( 0.0000,  0.0000,  0.0000)
  66 O      7.536042    2.594416   19.626758    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033230    4.582069   19.563945    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374859    0.288989   19.551815    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161696    2.318542   20.580399    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499359    6.952830   19.560560    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048587    8.907323   19.557938    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327312    4.752524   19.542203    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132197    6.766209   20.461699    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:36  -5.20   +inf  -269.822015    2             
iter:   2  23:54:42  -4.97  -3.49  -269.820689    2             
iter:   3  23:55:48  -5.76  -3.59  -269.818752    2             
iter:   4  23:56:54  -6.29  -4.49  -269.818681    2             
iter:   5  23:58:00  -7.41  -4.97  -269.818672    2             

Converged after 5 iterations.

Dipole moment: (45.869968, -8.396988, 0.111511) |e|*Ang

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

Kinetic:       -614.807944
Potential:     +460.530253
External:        +0.000000
XC:            -126.245722
Entropy (-ST):   -0.522590
Local:          +10.966037
--------------------------
Free energy:   -270.079967
Extrapolated:  -269.818672

Fermi level: -2.23547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50406    0.23405
  0   296     -2.46502    0.22713
  0   297     -2.31986    0.17482
  0   298     -1.99015    0.01980

  1   295     -2.55986    0.24061
  1   296     -2.52381    0.23676
  1   297     -2.42240    0.21659
  1   298     -2.32959    0.17984



Forces in eV/Ang:
  0 Cu    0.00385   -0.00873    0.03334
  1 Cu   -0.00388   -0.00231    0.05095
  2 Cu    0.00309   -0.00385    0.04022
  3 Cu   -0.00044    0.00223    0.03475
  4 Cu   -0.00105   -0.01243   -0.03260
  5 Cu   -0.01479    0.01626    0.05736
  6 Cu   -0.01619   -0.02325   -0.02914
  7 Cu   -0.00524   -0.01397   -0.03382
  8 Cu   -0.03542    0.02642    0.05950
  9 Cu   -0.00553   -0.00198   -0.01353
 10 Cu    0.02614    0.01357    0.01586
 11 Cu    0.01815   -0.00372    0.03649
 12 Cu    0.04390   -0.05891    0.15339
 13 Cu    0.02278   -0.01676    0.08313
 14 Cu    0.01649   -0.00192   -0.03362
 15 Cu    0.03183    0.00207   -0.03086
 16 Cu   -0.00353    0.00391    0.04879
 17 Cu    0.00933   -0.00033    0.03943
 18 Cu    0.00404    0.00833    0.02809
 19 Cu   -0.01468    0.00204    0.04103
 20 Cu   -0.01528   -0.03999    0.00320
 21 Cu   -0.00094   -0.00742   -0.02386
 22 Cu   -0.01699    0.00067   -0.05008
 23 Cu    0.00127    0.00133   -0.01208
 24 Cu    0.00352   -0.00308   -0.00929
 25 Cu    0.00223   -0.03839    0.03689
 26 Cu   -0.00267    0.00406   -0.01283
 27 Cu   -0.00649   -0.01232   -0.02837
 28 Cu    0.00395   -0.01913   -0.03410
 29 Cu    0.01962   -0.04021   -0.01944
 30 Cu   -0.00474   -0.00015    0.04938
 31 Cu    0.00501   -0.00071    0.04171
 32 Cu    0.00483    0.00079   -0.04937
 33 Cu   -0.00264   -0.02597   -0.06486
 34 Cu    0.01206    0.01103    0.01975
 35 Cu   -0.00233   -0.00788    0.00645
 36 Cu    0.02893    0.01170   -0.03961
 37 Cu    0.09527   -0.06795   -0.00014
 38 Cu    0.00221    0.00394    0.04172
 39 Cu    0.00715    0.00534    0.05231
 40 Cu   -0.00962   -0.00523   -0.04651
 41 Cu    0.00677   -0.01243   -0.04341
 42 Cu    0.00354   -0.00205   -0.01849
 43 Cu   -0.00221    0.00224   -0.00714
 44 Cu    0.00240    0.00610   -0.01728
 45 Cu    0.00978    0.00407   -0.03132
 46 Cu    0.00661    0.00553   -0.02238
 47 Cu   -0.00579    0.01531   -0.04113
 48 H    -0.01120    0.03592    0.03528
 49 H    -0.27929    0.20126   -0.87709
 50 H     0.86331    0.29399   -0.19196
 51 H    -0.02136    0.01231    0.00552
 52 H    -0.00891    0.01937    0.01059
 53 H    -0.18190   -0.15579    0.00251
 54 H    -0.03327   -0.05223   -0.00443
 55 H     0.00506    0.04124    0.13247
 56 H     0.06054   -0.07363    0.12813
 57 H     0.02462   -0.02713    0.01224
 58 H     0.01229    0.00340    0.00961
 59 H    -0.04121   -0.00027    0.03446
 60 H     0.00799   -0.04432    0.00333
 61 H    -0.00337   -0.02616    0.00903
 62 H     0.02140   -0.04598    0.00254
 63 H    -0.01329   -0.00267    0.02930
 64 H    -0.01306   -0.01088    0.00218
 65 H    -0.01488    0.00451   -0.00665
 66 O    -0.57975   -0.11697    0.36350
 67 O    -0.00819    0.07900   -0.00673
 68 O     0.01847   -0.03574   -0.00492
 69 O    -0.16350   -0.06518    0.23033
 70 O     0.01662    0.02928   -0.00363
 71 O    -0.03262   -0.05543   -0.00319
 72 O     0.04076    0.05085    0.03407
 73 O    -0.01401    0.00981    0.00779

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142796    1.473811   14.210229    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439154    3.685387   14.186584    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737976    1.471980   14.204778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015100    3.687435   14.198586    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294043    4.390989   16.367442    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018857    2.195835   16.352551    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708689    4.425002   16.270651    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439065    2.189210   16.292778    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728579    5.922436   14.196079    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013767    8.141733   14.195563    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294557    5.901030   14.210672    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577554    8.146239   14.187705    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577867    6.643019   16.277669    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287738    8.849986   16.306378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006859    6.640341   16.312576    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297452    1.461528   14.202378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578544    3.688724   14.190286    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158785    4.427949   16.259467    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551599    2.210692   16.383708    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157181    5.919088   14.187512    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442054    8.139464   14.184397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717926    8.870091   16.274413    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433032    6.647943   16.302431    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147134    8.866196   16.266863    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339477    1.747552   19.745416    ( 0.0000,  0.0000,  0.0000)
  49 H      6.810781    2.796730   17.718181    ( 0.0000,  0.0000,  0.0000)
  50 H      6.556680    2.421516   20.032177    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015711    4.601472   19.660357    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177924    4.537145   18.568671    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759990    3.893779   19.687331    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372285    4.807246   18.538320    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730763    1.513536   20.166596    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673823    3.103885   20.185635    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356560    6.099161   19.669233    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359550    6.998985   18.559406    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131048    6.803028   20.106353    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028880    8.978752   19.647072    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199424    8.938148   18.562335    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814435    8.367344   19.699225    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344709    9.292169   18.549921    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673888    5.904817   20.079229    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638387    7.620453   20.084017    ( 0.0000,  0.0000,  0.0000)
  66 O      7.535090    2.594244   19.627137    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033229    4.582079   19.563920    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374854    0.289074   19.551794    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161531    2.318444   20.580470    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499357    6.952936   19.560544    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048541    8.907266   19.557923    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327366    4.752683   19.542244    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132194    6.766208   20.461684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:00:43  -5.34   +inf  -269.823079    3             
iter:   2  00:01:49  -5.08  -3.54  -269.822078    2             
iter:   3  00:02:55  -5.90  -3.63  -269.820591    2             
iter:   4  00:04:02  -6.35  -4.54  -269.820560    2             
iter:   5  00:05:08  -7.39  -4.84  -269.820535    1             
iter:   6  00:06:14  -7.25  -4.65  -269.820529    2             
iter:   7  00:07:20  -7.61  -5.18  -269.820542    2             

Converged after 7 iterations.

Dipole moment: (45.883224, -8.386821, 0.109562) |e|*Ang

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

Kinetic:       -614.801842
Potential:     +460.531664
External:        +0.000000
XC:            -126.254550
Entropy (-ST):   -0.522578
Local:          +10.965474
--------------------------
Free energy:   -270.081831
Extrapolated:  -269.820542

Fermi level: -2.23605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50459    0.23404
  0   296     -2.46557    0.22712
  0   297     -2.32039    0.17479
  0   298     -1.99082    0.01982

  1   295     -2.56044    0.24061
  1   296     -2.52442    0.23676
  1   297     -2.42312    0.21664
  1   298     -2.33019    0.17985



Forces in eV/Ang:
  0 Cu    0.00327   -0.00880    0.03719
  1 Cu   -0.00386   -0.00214    0.05481
  2 Cu    0.00314   -0.00394    0.04405
  3 Cu   -0.00101    0.00231    0.03859
  4 Cu   -0.00140   -0.01230   -0.03207
  5 Cu   -0.01519    0.01621    0.05765
  6 Cu   -0.01604   -0.02302   -0.02880
  7 Cu   -0.00537   -0.01396   -0.03316
  8 Cu   -0.03494    0.02600    0.05885
  9 Cu   -0.00482   -0.00201   -0.01378
 10 Cu    0.02646    0.01337    0.01614
 11 Cu    0.01824   -0.00403    0.03711
 12 Cu    0.04326   -0.05847    0.15491
 13 Cu    0.02266   -0.01698    0.08487
 14 Cu    0.01728   -0.00219   -0.03012
 15 Cu    0.03218    0.00198   -0.02714
 16 Cu   -0.00302    0.00398    0.05269
 17 Cu    0.00989   -0.00045    0.04338
 18 Cu    0.00358    0.00844    0.03206
 19 Cu   -0.01467    0.00197    0.04482
 20 Cu   -0.01483   -0.04027    0.00359
 21 Cu   -0.00093   -0.00746   -0.02329
 22 Cu   -0.01666    0.00088   -0.05006
 23 Cu    0.00150    0.00125   -0.01204
 24 Cu    0.00340   -0.00288   -0.00857
 25 Cu    0.00202   -0.03830    0.03677
 26 Cu   -0.00282    0.00385   -0.01286
 27 Cu   -0.00667   -0.01228   -0.02496
 28 Cu    0.00327   -0.01883   -0.03144
 29 Cu    0.01941   -0.03962   -0.01674
 30 Cu   -0.00421   -0.00021    0.05310
 31 Cu    0.00556   -0.00062    0.04554
 32 Cu    0.00537    0.00062   -0.04930
 33 Cu   -0.00243   -0.02594   -0.06502
 34 Cu    0.01127    0.01114    0.02061
 35 Cu   -0.00301   -0.00776    0.00665
 36 Cu    0.02892    0.01155   -0.03518
 37 Cu    0.09622   -0.06925   -0.00088
 38 Cu    0.00217    0.00399    0.04564
 39 Cu    0.00660    0.00530    0.05621
 40 Cu   -0.00957   -0.00538   -0.04627
 41 Cu    0.00627   -0.01260   -0.04280
 42 Cu    0.00321   -0.00197   -0.01835
 43 Cu   -0.00221    0.00248   -0.00772
 44 Cu    0.00266    0.00625   -0.01727
 45 Cu    0.01029    0.00383   -0.02840
 46 Cu    0.00703    0.00604   -0.01934
 47 Cu   -0.00548    0.01497   -0.03766
 48 H    -0.01583    0.03869    0.03579
 49 H    -0.28077    0.20237   -0.87535
 50 H     0.82889    0.28364   -0.17642
 51 H    -0.02031    0.01213    0.00543
 52 H    -0.00905    0.01932    0.01090
 53 H    -0.17586   -0.14515    0.00163
 54 H    -0.03306   -0.05222   -0.00279
 55 H     0.00259    0.03913    0.13070
 56 H     0.05835   -0.07363    0.12766
 57 H     0.02337   -0.02539    0.01187
 58 H     0.01222    0.00321    0.00972
 59 H    -0.04107   -0.00018    0.03439
 60 H     0.00724   -0.04388    0.00332
 61 H    -0.00352   -0.02592    0.00961
 62 H     0.02110   -0.04556    0.00253
 63 H    -0.01317   -0.00260    0.02800
 64 H    -0.01320   -0.01096    0.00218
 65 H    -0.01506    0.00490   -0.00674
 66 O    -0.51555   -0.11443    0.33946
 67 O    -0.00901    0.07941   -0.00876
 68 O     0.01736   -0.03266   -0.00556
 69 O    -0.16022   -0.06195    0.23062
 70 O     0.01715    0.02628   -0.00527
 71 O    -0.03076   -0.05499   -0.00631
 72 O     0.03076    0.03265    0.03223
 73 O    -0.01475    0.00904    0.00749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142743    1.473841   14.210330    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439142    3.685372   14.186576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738010    1.471987   14.204806    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015137    3.687415   14.198672    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294119    4.390899   16.367686    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018867    2.195771   16.352661    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708737    4.424969   16.270625    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439118    2.189192   16.292753    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728580    5.922424   14.196068    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013775    8.141713   14.195562    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294562    5.900960   14.210736    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577548    8.146235   14.187698    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577853    6.642981   16.277645    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287744    8.849956   16.306356    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006896    6.640252   16.312566    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297477    1.461539   14.202433    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578538    3.688696   14.190313    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158816    4.427931   16.259446    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551746    2.210582   16.383795    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157177    5.919075   14.187513    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442058    8.139463   14.184382    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717941    8.870077   16.274385    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433044    6.647921   16.302414    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147125    8.866207   16.266818    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339298    1.747700   19.745249    ( 0.0000,  0.0000,  0.0000)
  49 H      6.811331    2.796694   17.717697    ( 0.0000,  0.0000,  0.0000)
  50 H      6.557877    2.421992   20.031814    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015698    4.601445   19.660343    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177911    4.537084   18.568650    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759695    3.893679   19.687317    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372239    4.807276   18.538292    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730760    1.513544   20.166676    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673908    3.103756   20.185709    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356589    6.099236   19.669237    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359567    6.999111   18.559394    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131009    6.803057   20.106345    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028898    8.978724   19.647077    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199389    8.938077   18.562322    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814466    8.367420   19.699209    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344745    9.292247   18.549935    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673912    5.904782   20.079197    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638353    7.620423   20.083981    ( 0.0000,  0.0000,  0.0000)
  66 O      7.533713    2.593997   19.627685    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033227    4.582093   19.563881    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374844    0.289203   19.551764    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161285    2.318298   20.580583    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499355    6.953094   19.560520    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048474    8.907180   19.557900    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327439    4.752910   19.542304    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132189    6.766207   20.461661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:09:05  -5.55   +inf  -269.823400    3             
iter:   2  00:10:11  -6.74  -4.14  -269.823240    3             
iter:   3  00:11:17  -6.10  -4.34  -269.823189    3             
iter:   4  00:12:23  -6.72  -4.49  -269.823144    2             
iter:   5  00:13:29  -7.05  -4.40  -269.823101    2             
iter:   6  00:14:35  -7.00  -4.91  -269.823105    2             
iter:   7  00:15:42  -7.06  -4.96  -269.823130    2             
iter:   8  00:16:48  -8.35  -4.90  -269.823124    2             

Converged after 8 iterations.

Dipole moment: (45.900173, -8.372352, 0.109196) |e|*Ang

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

Kinetic:       -614.729843
Potential:     +460.476711
External:        +0.000000
XC:            -126.274352
Entropy (-ST):   -0.522567
Local:          +10.965643
--------------------------
Free energy:   -270.084407
Extrapolated:  -269.823124

Fermi level: -2.23716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50571    0.23404
  0   296     -2.46667    0.22712
  0   297     -2.32149    0.17479
  0   298     -1.99190    0.01981

  1   295     -2.56160    0.24062
  1   296     -2.52558    0.23676
  1   297     -2.42408    0.21659
  1   298     -2.33131    0.17985



Forces in eV/Ang:
  0 Cu    0.00424   -0.00903    0.03275
  1 Cu   -0.00391   -0.00238    0.05049
  2 Cu    0.00318   -0.00395    0.03975
  3 Cu   -0.00013    0.00224    0.03425
  4 Cu   -0.00071   -0.01243   -0.03148
  5 Cu   -0.01470    0.01632    0.05859
  6 Cu   -0.01649   -0.02333   -0.02792
  7 Cu   -0.00510   -0.01411   -0.03275
  8 Cu   -0.03505    0.02615    0.05980
  9 Cu   -0.00559   -0.00219   -0.01226
 10 Cu    0.02591    0.01340    0.01660
 11 Cu    0.01864   -0.00398    0.03764
 12 Cu    0.04474   -0.05893    0.15210
 13 Cu    0.02336   -0.01676    0.08184
 14 Cu    0.01622   -0.00230   -0.03261
 15 Cu    0.03010    0.00248   -0.02893
 16 Cu   -0.00396    0.00406    0.04837
 17 Cu    0.00900   -0.00026    0.03892
 18 Cu    0.00433    0.00856    0.02753
 19 Cu   -0.01487    0.00213    0.04055
 20 Cu   -0.01559   -0.04007    0.00413
 21 Cu   -0.00091   -0.00737   -0.02282
 22 Cu   -0.01732    0.00078   -0.04905
 23 Cu    0.00150    0.00121   -0.01116
 24 Cu    0.00377   -0.00299   -0.00832
 25 Cu    0.00228   -0.03833    0.03757
 26 Cu   -0.00277    0.00423   -0.01160
 27 Cu   -0.00606   -0.01259   -0.02732
 28 Cu    0.00456   -0.01867   -0.03412
 29 Cu    0.01971   -0.03989   -0.01941
 30 Cu   -0.00521   -0.00032    0.04895
 31 Cu    0.00472   -0.00074    0.04133
 32 Cu    0.00462    0.00076   -0.04798
 33 Cu   -0.00267   -0.02619   -0.06358
 34 Cu    0.01206    0.01120    0.02116
 35 Cu   -0.00260   -0.00809    0.00843
 36 Cu    0.02828    0.01057   -0.03695
 37 Cu    0.09822   -0.06936   -0.00520
 38 Cu    0.00234    0.00411    0.04121
 39 Cu    0.00767    0.00539    0.05169
 40 Cu   -0.00961   -0.00517   -0.04556
 41 Cu    0.00707   -0.01246   -0.04266
 42 Cu    0.00384   -0.00192   -0.01782
 43 Cu   -0.00245    0.00207   -0.00595
 44 Cu    0.00226    0.00653   -0.01606
 45 Cu    0.00952    0.00368   -0.03115
 46 Cu    0.00624    0.00573   -0.02198
 47 Cu   -0.00592    0.01558   -0.03986
 48 H    -0.02410    0.04383    0.03645
 49 H    -0.28205    0.20382   -0.87283
 50 H     0.78194    0.26996   -0.15509
 51 H    -0.01874    0.01219    0.00545
 52 H    -0.00911    0.01936    0.01111
 53 H    -0.16869   -0.13111    0.00059
 54 H    -0.03278   -0.05172   -0.00110
 55 H    -0.00084    0.03607    0.12872
 56 H     0.05546   -0.07360    0.12740
 57 H     0.02186   -0.02289    0.01152
 58 H     0.01217    0.00318    0.00948
 59 H    -0.04112    0.00001    0.03455
 60 H     0.00607   -0.04357    0.00351
 61 H    -0.00378   -0.02587    0.01041
 62 H     0.02086   -0.04491    0.00257
 63 H    -0.01308   -0.00258    0.02594
 64 H    -0.01332   -0.01096    0.00232
 65 H    -0.01531    0.00541   -0.00671
 66 O    -0.44199   -0.10366    0.31166
 67 O    -0.00993    0.08024   -0.00801
 68 O     0.01583   -0.03047   -0.00335
 69 O    -0.16302   -0.05793    0.23725
 70 O     0.01913    0.02364   -0.00368
 71 O    -0.02877   -0.05629   -0.00648
 72 O     0.01893    0.01550    0.03166
 73 O    -0.01484    0.00824    0.00790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142672    1.473882   14.210465    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439127    3.685352   14.186566    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738056    1.471996   14.204844    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015187    3.687388   14.198788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294221    4.390778   16.368011    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018880    2.195686   16.352808    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708799    4.424925   16.270592    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439188    2.189168   16.292720    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728583    5.922408   14.196054    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013784    8.141687   14.195562    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294568    5.900866   14.210822    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577540    8.146230   14.187689    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577835    6.642930   16.277614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287754    8.849915   16.306326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006945    6.640134   16.312552    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297511    1.461553   14.202507    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578530    3.688658   14.190351    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158857    4.427907   16.259419    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551944    2.210434   16.383909    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157170    5.919058   14.187515    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442062    8.139463   14.184362    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717961    8.870059   16.274346    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433059    6.647891   16.302391    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147111    8.866222   16.266759    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339050    1.747904   19.745024    ( 0.0000,  0.0000,  0.0000)
  49 H      6.812068    2.796645   17.717052    ( 0.0000,  0.0000,  0.0000)
  50 H      6.559423    2.422613   20.031355    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015683    4.601410   19.660325    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177893    4.537004   18.568623    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759309    3.893564   19.687296    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372177    4.807316   18.538256    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730752    1.513550   20.166781    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674018    3.103584   20.185807    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356625    6.099339   19.669242    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359588    6.999280   18.559378    ( 0.0000,  0.0000,  0.0000)
  59 H      6.130958    6.803095   20.106334    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028920    8.978686   19.647084    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199342    8.937982   18.562305    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814508    8.367524   19.699187    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344793    9.292352   18.549950    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673943    5.904735   20.079155    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638306    7.620382   20.083933    ( 0.0000,  0.0000,  0.0000)
  66 O      7.531963    2.593683   19.628382    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033224    4.582113   19.563829    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374829    0.289381   19.551727    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160953    2.318109   20.580742    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499356    6.953302   19.560490    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048386    8.907062   19.557868    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327522    4.753193   19.542383    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132183    6.766203   20.461632    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:18:33  -5.12   +inf  -269.827455    3             
iter:   2  00:19:39  -5.63  -3.77  -269.826748    3             
iter:   3  00:20:45  -6.13  -3.87  -269.826369    2             
iter:   4  00:21:51  -5.61  -4.24  -269.826249    3             
iter:   5  00:22:57  -6.80  -4.41  -269.826152    2             
iter:   6  00:24:03  -6.60  -4.60  -269.826146    2             
iter:   7  00:25:09  -7.16  -4.79  -269.826164    2             
iter:   8  00:26:15  -7.95  -4.78  -269.826162    2             

Converged after 8 iterations.

Dipole moment: (45.920419, -8.351498, 0.106183) |e|*Ang

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

Kinetic:       -614.620057
Potential:     +460.390600
External:        +0.000000
XC:            -126.301872
Entropy (-ST):   -0.522570
Local:          +10.966452
--------------------------
Free energy:   -270.087447
Extrapolated:  -269.826162

Fermi level: -2.23820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50671    0.23403
  0   296     -2.46768    0.22711
  0   297     -2.32246    0.17475
  0   298     -1.99302    0.01983

  1   295     -2.56263    0.24062
  1   296     -2.52665    0.23677
  1   297     -2.42530    0.21664
  1   298     -2.33237    0.17986



Forces in eV/Ang:
  0 Cu    0.00331   -0.00882    0.03865
  1 Cu   -0.00381   -0.00217    0.05635
  2 Cu    0.00310   -0.00387    0.04565
  3 Cu   -0.00107    0.00228    0.04019
  4 Cu   -0.00126   -0.01224   -0.03140
  5 Cu   -0.01542    0.01639    0.05818
  6 Cu   -0.01612   -0.02298   -0.02814
  7 Cu   -0.00526   -0.01388   -0.03261
  8 Cu   -0.03390    0.02539    0.05691
  9 Cu   -0.00443   -0.00183   -0.01400
 10 Cu    0.02614    0.01320    0.01572
 11 Cu    0.01825   -0.00410    0.03685
 12 Cu    0.04331   -0.05865    0.15437
 13 Cu    0.02289   -0.01704    0.08493
 14 Cu    0.01762   -0.00266   -0.02824
 15 Cu    0.03220    0.00210   -0.02433
 16 Cu   -0.00303    0.00396    0.05433
 17 Cu    0.00984   -0.00039    0.04501
 18 Cu    0.00363    0.00844    0.03367
 19 Cu   -0.01465    0.00203    0.04630
 20 Cu   -0.01470   -0.04050    0.00398
 21 Cu   -0.00075   -0.00763   -0.02257
 22 Cu   -0.01674    0.00087   -0.04955
 23 Cu    0.00145    0.00107   -0.01203
 24 Cu    0.00348   -0.00293   -0.00848
 25 Cu    0.00215   -0.03800    0.03603
 26 Cu   -0.00272    0.00349   -0.01294
 27 Cu   -0.00637   -0.01211   -0.02304
 28 Cu    0.00328   -0.01836   -0.02945
 29 Cu    0.01934   -0.03906   -0.01519
 30 Cu   -0.00421   -0.00021    0.05459
 31 Cu    0.00558   -0.00068    0.04712
 32 Cu    0.00552    0.00066   -0.04876
 33 Cu   -0.00246   -0.02608   -0.06456
 34 Cu    0.01074    0.01107    0.02052
 35 Cu   -0.00324   -0.00732    0.00647
 36 Cu    0.02859    0.01084   -0.03261
 37 Cu    0.09800   -0.07091   -0.00567
 38 Cu    0.00212    0.00395    0.04736
 39 Cu    0.00664    0.00538    0.05767
 40 Cu   -0.00962   -0.00541   -0.04599
 41 Cu    0.00618   -0.01263   -0.04251
 42 Cu    0.00309   -0.00197   -0.01814
 43 Cu   -0.00224    0.00248   -0.00796
 44 Cu    0.00251    0.00639   -0.01714
 45 Cu    0.01051    0.00364   -0.02670
 46 Cu    0.00696    0.00632   -0.01832
 47 Cu   -0.00538    0.01449   -0.03530
 48 H    -0.03412    0.04869    0.03770
 49 H    -0.28475    0.20587   -0.86883
 50 H     0.71984    0.25217   -0.12706
 51 H    -0.01667    0.01231    0.00539
 52 H    -0.00911    0.01938    0.01128
 53 H    -0.15956   -0.11321   -0.00055
 54 H    -0.03229   -0.05087    0.00170
 55 H    -0.00513    0.03226    0.12608
 56 H     0.05178   -0.07361    0.12689
 57 H     0.01998   -0.01964    0.01101
 58 H     0.01201    0.00327    0.00936
 59 H    -0.04125    0.00032    0.03461
 60 H     0.00467   -0.04321    0.00356
 61 H    -0.00404   -0.02581    0.01112
 62 H     0.02064   -0.04395    0.00253
 63 H    -0.01283   -0.00272    0.02372
 64 H    -0.01349   -0.01093    0.00232
 65 H    -0.01566    0.00611   -0.00690
 66 O    -0.35334   -0.09130    0.27710
 67 O    -0.01114    0.08160   -0.00963
 68 O     0.01375   -0.02766   -0.00266
 69 O    -0.16727   -0.05303    0.24523
 70 O     0.02153    0.02065   -0.00444
 71 O    -0.02635   -0.05833   -0.00947
 72 O     0.00459   -0.00503    0.02917
 73 O    -0.01491    0.00723    0.00772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142584    1.473932   14.210634    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439108    3.685326   14.186552    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738113    1.472007   14.204892    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015251    3.687354   14.198934    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294348    4.390627   16.368422    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018896    2.195579   16.352994    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708879    4.424868   16.270553    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439277    2.189137   16.292683    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728586    5.922388   14.196037    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013796    8.141654   14.195562    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294576    5.900748   14.210930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577531    8.146223   14.187678    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577812    6.642866   16.277578    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287766    8.849865   16.306292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007006    6.639986   16.312538    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297552    1.461571   14.202600    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578519    3.688611   14.190397    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158908    4.427877   16.259390    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.552194    2.210245   16.384052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157162    5.919038   14.187517    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442068    8.139462   14.184337    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717987    8.870035   16.274302    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433079    6.647854   16.302366    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147095    8.866240   16.266688    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338720    1.748168   19.744741    ( 0.0000,  0.0000,  0.0000)
  49 H      6.812997    2.796586   17.716243    ( 0.0000,  0.0000,  0.0000)
  50 H      6.561274    2.423369   20.030819    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015666    4.601366   19.660301    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177870    4.536903   18.568589    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758836    3.893447   19.687267    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372100    4.807369   18.538215    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730734    1.513551   20.166908    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674152    3.103367   20.185931    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356668    6.099474   19.669248    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359616    6.999494   18.559357    ( 0.0000,  0.0000,  0.0000)
  59 H      6.130893    6.803144   20.106322    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028947    8.978639   19.647092    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199282    8.937863   18.562284    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814561    8.367655   19.699159    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344855    9.292484   18.549966    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673983    5.904676   20.079102    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638247    7.620332   20.083872    ( 0.0000,  0.0000,  0.0000)
  66 O      7.529908    2.593312   19.629200    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033217    4.582141   19.563763    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374805    0.289610   19.551683    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160528    2.317878   20.580959    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499360    6.953559   19.560452    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048280    8.906910   19.557824    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327602    4.753514   19.542480    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132174    6.766197   20.461594    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:00  -5.05   +inf  -269.830916    3             
iter:   2  00:29:06  -5.48  -3.67  -269.830397    3             
iter:   3  00:30:12  -6.11  -3.79  -269.829626    2             
iter:   4  00:31:18  -5.75  -4.21  -269.829488    3             
iter:   5  00:32:25  -6.50  -4.41  -269.829398    2             
iter:   6  00:33:31  -6.55  -4.67  -269.829379    2             
iter:   7  00:34:37  -6.67  -4.60  -269.829434    2             
iter:   8  00:35:43  -7.89  -4.69  -269.829419    2             

Converged after 8 iterations.

Dipole moment: (45.942059, -8.326692, 0.106306) |e|*Ang

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

Kinetic:       -614.544417
Potential:     +460.337945
External:        +0.000000
XC:            -126.329246
Entropy (-ST):   -0.522559
Local:          +10.967580
--------------------------
Free energy:   -270.090698
Extrapolated:  -269.829419

Fermi level: -2.23975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50832    0.23404
  0   296     -2.46923    0.22711
  0   297     -2.32399    0.17474
  0   298     -1.99450    0.01981

  1   295     -2.56421    0.24062
  1   296     -2.52824    0.23677
  1   297     -2.42649    0.21654
  1   298     -2.33390    0.17985



Forces in eV/Ang:
  0 Cu    0.00417   -0.00923    0.03172
  1 Cu   -0.00397   -0.00226    0.04953
  2 Cu    0.00330   -0.00410    0.03878
  3 Cu   -0.00015    0.00239    0.03326
  4 Cu   -0.00053   -0.01226   -0.03105
  5 Cu   -0.01479    0.01645    0.05915
  6 Cu   -0.01668   -0.02327   -0.02755
  7 Cu   -0.00506   -0.01421   -0.03232
  8 Cu   -0.03382    0.02552    0.05712
  9 Cu   -0.00530   -0.00203   -0.01310
 10 Cu    0.02560    0.01313    0.01538
 11 Cu    0.01848   -0.00396    0.03651
 12 Cu    0.04519   -0.05946    0.14866
 13 Cu    0.02394   -0.01675    0.07844
 14 Cu    0.01590   -0.00235   -0.03384
 15 Cu    0.02985    0.00258   -0.02949
 16 Cu   -0.00395    0.00421    0.04737
 17 Cu    0.00907   -0.00041    0.03788
 18 Cu    0.00416    0.00875    0.02645
 19 Cu   -0.01502    0.00204    0.03964
 20 Cu   -0.01572   -0.04038    0.00448
 21 Cu   -0.00091   -0.00740   -0.02238
 22 Cu   -0.01737    0.00086   -0.04902
 23 Cu    0.00158    0.00141   -0.01195
 24 Cu    0.00376   -0.00314   -0.00902
 25 Cu    0.00213   -0.03783    0.03623
 26 Cu   -0.00287    0.00409   -0.01234
 27 Cu   -0.00562   -0.01235   -0.02827
 28 Cu    0.00452   -0.01890   -0.03565
 29 Cu    0.01951   -0.03920   -0.02087
 30 Cu   -0.00527   -0.00050    0.04804
 31 Cu    0.00480   -0.00061    0.04026
 32 Cu    0.00472    0.00077   -0.04755
 33 Cu   -0.00261   -0.02629   -0.06355
 34 Cu    0.01144    0.01077    0.02003
 35 Cu   -0.00264   -0.00762    0.00755
 36 Cu    0.02821    0.01004   -0.03717
 37 Cu    0.10034   -0.07083   -0.01531
 38 Cu    0.00252    0.00424    0.04015
 39 Cu    0.00775    0.00520    0.05070
 40 Cu   -0.00951   -0.00528   -0.04577
 41 Cu    0.00709   -0.01255   -0.04281
 42 Cu    0.00389   -0.00180   -0.01814
 43 Cu   -0.00231    0.00216   -0.00679
 44 Cu    0.00241    0.00661   -0.01671
 45 Cu    0.00955    0.00306   -0.03267
 46 Cu    0.00626    0.00589   -0.02356
 47 Cu   -0.00551    0.01478   -0.04067
 48 H    -0.04490    0.05284    0.03949
 49 H    -0.28702    0.20825   -0.86472
 50 H     0.64365    0.23067   -0.09252
 51 H    -0.01448    0.01244    0.00541
 52 H    -0.00924    0.01949    0.01135
 53 H    -0.14895   -0.09258   -0.00185
 54 H    -0.03180   -0.04997    0.00473
 55 H    -0.01026    0.02779    0.12324
 56 H     0.04712   -0.07328    0.12638
 57 H     0.01789   -0.01595    0.01045
 58 H     0.01198    0.00330    0.00893
 59 H    -0.04134    0.00065    0.03484
 60 H     0.00278   -0.04277    0.00381
 61 H    -0.00445   -0.02584    0.01192
 62 H     0.02048   -0.04271    0.00256
 63 H    -0.01259   -0.00274    0.02083
 64 H    -0.01371   -0.01087    0.00250
 65 H    -0.01606    0.00683   -0.00688
 66 O    -0.24664   -0.07591    0.23973
 67 O    -0.01275    0.08308   -0.00799
 68 O     0.01125   -0.02426    0.00114
 69 O    -0.17192   -0.04753    0.25516
 70 O     0.02467    0.01714   -0.00177
 71 O    -0.02389   -0.06062   -0.00897
 72 O    -0.01212   -0.02878    0.02858
 73 O    -0.01516    0.00606    0.00809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142478    1.473993   14.210837    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439084    3.685296   14.186536    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738182    1.472021   14.204949    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015328    3.687313   14.199110    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294504    4.390443   16.368916    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018916    2.195448   16.353216    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708975    4.424800   16.270504    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439383    2.189101   16.292637    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728590    5.922364   14.196016    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013812    8.141614   14.195561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294585    5.900604   14.211061    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577519    8.146215   14.187664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577786    6.642788   16.277532    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287781    8.849805   16.306249    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007080    6.639806   16.312518    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297603    1.461592   14.202712    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578506    3.688554   14.190453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158970    4.427839   16.259354    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.552500    2.210016   16.384217    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157152    5.919012   14.187519    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442074    8.139462   14.184307    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718018    8.870006   16.274244    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433102    6.647809   16.302332    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147075    8.866262   16.266600    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338298    1.748498   19.744400    ( 0.0000,  0.0000,  0.0000)
  49 H      6.814122    2.796515   17.715267    ( 0.0000,  0.0000,  0.0000)
  50 H      6.563366    2.424243   20.030238    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015652    4.601312   19.660272    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177842    4.536781   18.568548    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758284    3.893349   19.687228    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372008    4.807434   18.538172    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730702    1.513543   20.167056    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674304    3.103104   20.186079    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356715    6.099646   19.669254    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359649    6.999752   18.559332    ( 0.0000,  0.0000,  0.0000)
  59 H      6.130814    6.803204   20.106307    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028974    8.978582   19.647102    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199208    8.937717   18.562262    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814625    8.367818   19.699126    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344930    9.292643   18.549979    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674030    5.904604   20.079038    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638174    7.620273   20.083799    ( 0.0000,  0.0000,  0.0000)
  66 O      7.527639    2.592900   19.630108    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033207    4.582179   19.563684    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374770    0.289896   19.551636    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160005    2.317608   20.581245    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499371    6.953864   19.560408    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048156    8.906721   19.557769    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327664    4.753853   19.542595    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132164    6.766188   20.461550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:28  -4.72   +inf  -269.838505    3             
iter:   2  00:38:35  -4.80  -3.38  -269.835982    3             
iter:   3  00:39:41  -5.46  -3.46  -269.832983    2             
iter:   4  00:40:47  -5.41  -4.11  -269.832701    3             
iter:   5  00:41:53  -6.40  -4.36  -269.832605    2             
iter:   6  00:43:00  -6.42  -4.36  -269.832557    2             
iter:   7  00:44:06  -6.59  -4.64  -269.832590    2             
iter:   8  00:45:12  -7.79  -4.63  -269.832593    2             

Converged after 8 iterations.

Dipole moment: (45.963039, -8.293707, 0.101654) |e|*Ang

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

Kinetic:       -614.415830
Potential:     +460.240971
External:        +0.000000
XC:            -126.365792
Entropy (-ST):   -0.522569
Local:          +10.969343
--------------------------
Free energy:   -270.093877
Extrapolated:  -269.832593

Fermi level: -2.24129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50977    0.23403
  0   296     -2.47072    0.22710
  0   297     -2.32542    0.17468
  0   298     -1.99616    0.01983

  1   295     -2.56576    0.24062
  1   296     -2.52984    0.23678
  1   297     -2.42833    0.21662
  1   298     -2.33546    0.17986



Forces in eV/Ang:
  0 Cu    0.00313   -0.00882    0.04080
  1 Cu   -0.00373   -0.00216    0.05866
  2 Cu    0.00309   -0.00381    0.04786
  3 Cu   -0.00128    0.00221    0.04252
  4 Cu   -0.00111   -0.01217   -0.03076
  5 Cu   -0.01586    0.01673    0.05870
  6 Cu   -0.01618   -0.02290   -0.02763
  7 Cu   -0.00512   -0.01374   -0.03222
  8 Cu   -0.03209    0.02446    0.05337
  9 Cu   -0.00380   -0.00162   -0.01471
 10 Cu    0.02573    0.01303    0.01471
 11 Cu    0.01798   -0.00424    0.03580
 12 Cu    0.04325   -0.05864    0.15244
 13 Cu    0.02280   -0.01695    0.08367
 14 Cu    0.01752   -0.00283   -0.02607
 15 Cu    0.03301    0.00226   -0.02178
 16 Cu   -0.00291    0.00397    0.05666
 17 Cu    0.00988   -0.00033    0.04726
 18 Cu    0.00356    0.00847    0.03592
 19 Cu   -0.01456    0.00207    0.04850
 20 Cu   -0.01442   -0.04089    0.00421
 21 Cu   -0.00045   -0.00795   -0.02199
 22 Cu   -0.01680    0.00085   -0.04933
 23 Cu    0.00134    0.00089   -0.01233
 24 Cu    0.00354   -0.00293   -0.00868
 25 Cu    0.00231   -0.03751    0.03466
 26 Cu   -0.00259    0.00304   -0.01351
 27 Cu   -0.00555   -0.01184   -0.02081
 28 Cu    0.00289   -0.01875   -0.02786
 29 Cu    0.01890   -0.03813   -0.01333
 30 Cu   -0.00402   -0.00026    0.05677
 31 Cu    0.00569   -0.00074    0.04935
 32 Cu    0.00587    0.00078   -0.04852
 33 Cu   -0.00250   -0.02634   -0.06449
 34 Cu    0.00971    0.01068    0.01933
 35 Cu   -0.00343   -0.00644    0.00520
 36 Cu    0.02887    0.01078   -0.02971
 37 Cu    0.10044   -0.07304   -0.01633
 38 Cu    0.00209    0.00391    0.04963
 39 Cu    0.00652    0.00544    0.05991
 40 Cu   -0.00975   -0.00539   -0.04608
 41 Cu    0.00603   -0.01263   -0.04267
 42 Cu    0.00286   -0.00204   -0.01826
 43 Cu   -0.00222    0.00259   -0.00859
 44 Cu    0.00237    0.00659   -0.01735
 45 Cu    0.01056    0.00298   -0.02484
 46 Cu    0.00684    0.00658   -0.01669
 47 Cu   -0.00448    0.01278   -0.03288
 48 H    -0.05589    0.05492    0.04197
 49 H    -0.29113    0.21141   -0.85834
 50 H     0.55553    0.20614   -0.05288
 51 H    -0.01196    0.01262    0.00531
 52 H    -0.00928    0.01953    0.01141
 53 H    -0.13768   -0.07048   -0.00303
 54 H    -0.03119   -0.04881    0.00896
 55 H    -0.01595    0.02276    0.11977
 56 H     0.04162   -0.07248    0.12530
 57 H     0.01560   -0.01182    0.00975
 58 H     0.01187    0.00347    0.00889
 59 H    -0.04144    0.00108    0.03489
 60 H     0.00075   -0.04229    0.00383
 61 H    -0.00481   -0.02582    0.01244
 62 H     0.02037   -0.04111    0.00245
 63 H    -0.01221   -0.00293    0.01825
 64 H    -0.01397   -0.01082    0.00244
 65 H    -0.01653    0.00772   -0.00716
 66 O    -0.13325   -0.05766    0.19512
 67 O    -0.01428    0.08493   -0.01087
 68 O     0.00844   -0.02082    0.00109
 69 O    -0.17718   -0.04181    0.26580
 70 O     0.02786    0.01380   -0.00387
 71 O    -0.02098   -0.06352   -0.01330
 72 O    -0.02927   -0.05248    0.02396
 73 O    -0.01522    0.00482    0.00764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142355    1.474065   14.211072    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439058    3.685261   14.186515    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738263    1.472037   14.205014    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015419    3.687264   14.199318    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294687    4.390227   16.369501    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018938    2.195294   16.353480    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709090    4.424719   16.270451    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439511    2.189058   16.292590    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728594    5.922334   14.195990    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013829    8.141567   14.195561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294597    5.900436   14.211213    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577506    8.146205   14.187646    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577755    6.642697   16.277485    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287798    8.849733   16.306203    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007168    6.639595   16.312500    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297661    1.461618   14.202845    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578489    3.688488   14.190518    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159045    4.427794   16.259318    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.552864    2.209742   16.384405    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157141    5.918982   14.187520    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442082    8.139462   14.184270    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718056    8.869970   16.274182    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433130    6.647756   16.302297    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147052    8.866285   16.266503    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337767    1.748895   19.744001    ( 0.0000,  0.0000,  0.0000)
  49 H      6.815448    2.796436   17.714117    ( 0.0000,  0.0000,  0.0000)
  50 H      6.565624    2.425217   20.029648    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015640    4.601250   19.660238    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177808    4.536637   18.568500    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757659    3.893292   19.687179    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371899    4.807513   18.538131    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730648    1.513519   20.167223    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674472    3.102793   20.186254    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356765    6.099859   19.669260    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359688    7.000058   18.559301    ( 0.0000,  0.0000,  0.0000)
  59 H      6.130719    6.803276   20.106290    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029002    8.978516   19.647114    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199120    8.937545   18.562237    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814701    8.368015   19.699087    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345020    9.292832   18.549987    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674085    5.904519   20.078962    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638086    7.620206   20.083711    ( 0.0000,  0.0000,  0.0000)
  66 O      7.525263    2.592465   19.631063    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033190    4.582230   19.563587    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374721    0.290246   19.551585    ( 0.0000,  0.0000,  0.0000)
  69 O      5.159371    2.317305   20.581616    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499394    6.954215   19.560356    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048018    8.906488   19.557697    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327689    4.754186   19.542723    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132150    6.766173   20.461498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:46:57  -4.71   +inf  -269.838501    3             
iter:   2  00:48:04  -5.26  -3.56  -269.837187    3             
iter:   3  00:49:10  -5.82  -3.70  -269.835926    2             
iter:   4  00:50:16  -5.39  -4.04  -269.835592    3             
iter:   5  00:51:22  -6.22  -4.31  -269.835471    2             
iter:   6  00:52:29  -6.35  -4.54  -269.835423    2             
iter:   7  00:53:35  -6.50  -4.53  -269.835484    2             
iter:   8  00:54:41  -7.62  -4.58  -269.835481    2             

Converged after 8 iterations.

Dipole moment: (45.981347, -8.256654, 0.102308) |e|*Ang

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

Kinetic:       -614.264355
Potential:     +460.127010
External:        +0.000000
XC:            -126.406975
Entropy (-ST):   -0.522560
Local:          +10.970119
--------------------------
Free energy:   -270.096761
Extrapolated:  -269.835481

Fermi level: -2.24329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51186    0.23404
  0   296     -2.47272    0.22710
  0   297     -2.32741    0.17468
  0   298     -1.99802    0.01981

  1   295     -2.56782    0.24063
  1   296     -2.53189    0.23679
  1   297     -2.42980    0.21647
  1   298     -2.33743    0.17985



Forces in eV/Ang:
  0 Cu    0.00419   -0.00928    0.03014
  1 Cu   -0.00397   -0.00220    0.04803
  2 Cu    0.00337   -0.00408    0.03726
  3 Cu   -0.00016    0.00249    0.03175
  4 Cu   -0.00018   -0.01216   -0.03037
  5 Cu   -0.01493    0.01678    0.05987
  6 Cu   -0.01694   -0.02330   -0.02699
  7 Cu   -0.00491   -0.01423   -0.03171
  8 Cu   -0.03189    0.02460    0.05386
  9 Cu   -0.00486   -0.00177   -0.01328
 10 Cu    0.02502    0.01279    0.01437
 11 Cu    0.01815   -0.00390    0.03556
 12 Cu    0.04572   -0.05982    0.14394
 13 Cu    0.02440   -0.01657    0.07426
 14 Cu    0.01533   -0.00226   -0.03488
 15 Cu    0.02984    0.00287   -0.02995
 16 Cu   -0.00396    0.00421    0.04584
 17 Cu    0.00905   -0.00050    0.03631
 18 Cu    0.00404    0.00881    0.02482
 19 Cu   -0.01510    0.00201    0.03824
 20 Cu   -0.01586   -0.04070    0.00498
 21 Cu   -0.00080   -0.00758   -0.02161
 22 Cu   -0.01751    0.00084   -0.04878
 23 Cu    0.00161    0.00151   -0.01200
 24 Cu    0.00377   -0.00340   -0.00922
 25 Cu    0.00201   -0.03707    0.03511
 26 Cu   -0.00295    0.00376   -0.01255
 27 Cu   -0.00480   -0.01217   -0.02906
 28 Cu    0.00446   -0.01941   -0.03708
 29 Cu    0.01906   -0.03836   -0.02229
 30 Cu   -0.00536   -0.00055    0.04660
 31 Cu    0.00480   -0.00054    0.03865
 32 Cu    0.00476    0.00093   -0.04696
 33 Cu   -0.00264   -0.02654   -0.06339
 34 Cu    0.01055    0.01017    0.01895
 35 Cu   -0.00259   -0.00687    0.00708
 36 Cu    0.02828    0.00964   -0.03740
 37 Cu    0.10355   -0.07306   -0.02961
 38 Cu    0.00264    0.00422    0.03853
 39 Cu    0.00785    0.00506    0.04914
 40 Cu   -0.00946   -0.00531   -0.04594
 41 Cu    0.00718   -0.01255   -0.04293
 42 Cu    0.00392   -0.00175   -0.01842
 43 Cu   -0.00213    0.00218   -0.00690
 44 Cu    0.00251    0.00675   -0.01665
 45 Cu    0.00941    0.00207   -0.03412
 46 Cu    0.00622    0.00593   -0.02508
 47 Cu   -0.00467    0.01321   -0.04117
 48 H    -0.06583    0.05507    0.04507
 49 H    -0.29443    0.21471   -0.85204
 50 H     0.45842    0.17914   -0.00908
 51 H    -0.00963    0.01273    0.00552
 52 H    -0.00932    0.01969    0.01118
 53 H    -0.12652   -0.04889   -0.00403
 54 H    -0.03079   -0.04795    0.01294
 55 H    -0.02205    0.01723    0.11624
 56 H     0.03508   -0.07056    0.12397
 57 H     0.01325   -0.00781    0.00923
 58 H     0.01184    0.00348    0.00846
 59 H    -0.04143    0.00148    0.03526
 60 H    -0.00173   -0.04169    0.00420
 61 H    -0.00516   -0.02583    0.01276
 62 H     0.02027   -0.03919    0.00259
 63 H    -0.01206   -0.00281    0.01514
 64 H    -0.01423   -0.01073    0.00272
 65 H    -0.01693    0.00851   -0.00701
 66 O    -0.00357   -0.03266    0.14789
 67 O    -0.01578    0.08649   -0.00772
 68 O     0.00541   -0.01785    0.00624
 69 O    -0.17885   -0.03612    0.27762
 70 O     0.03153    0.00978    0.00025
 71 O    -0.01775   -0.06598   -0.01095
 72 O    -0.04684   -0.07684    0.02312
 73 O    -0.01549    0.00354    0.00835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142197    1.474156   14.211373    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439024    3.685215   14.186488    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738367    1.472057   14.205098    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015537    3.687201   14.199585    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294926    4.389946   16.370246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018969    2.195095   16.353809    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709236    4.424615   16.270377    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439674    2.189004   16.292524    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728600    5.922297   14.195956    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013853    8.141505   14.195559    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294612    5.900218   14.211408    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577488    8.146191   14.187622    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577717    6.642580   16.277417    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287821    8.849640   16.306136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007281    6.639324   16.312470    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297736    1.461650   14.203016    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578468    3.688403   14.190603    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159141    4.427735   16.259268    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.553338    2.209387   16.384625    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157126    5.918943   14.187522    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442091    8.139463   14.184223    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718104    8.869923   16.274094    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433166    6.647688   16.302245    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147023    8.866315   16.266371    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337038    1.749414   19.743492    ( 0.0000,  0.0000,  0.0000)
  49 H      6.817151    2.796341   17.712644    ( 0.0000,  0.0000,  0.0000)
  50 H      6.568194    2.426380   20.029041    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015635    4.601171   19.660195    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177765    4.536453   18.568438    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756893    3.893304   19.687110    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371760    4.807618   18.538093    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730556    1.513468   20.167427    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674666    3.102395   20.186476    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356821    6.100150   19.669265    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359738    7.000452   18.559260    ( 0.0000,  0.0000,  0.0000)
  59 H      6.130595    6.803370   20.106270    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029028    8.978431   19.647131    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199004    8.937323   18.562207    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814800    8.368274   19.699037    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345136    9.293075   18.549985    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674154    5.904410   20.078865    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637970    7.620123   20.083597    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522674    2.591993   19.632113    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033162    4.582305   19.563464    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374645    0.290712   19.551531    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158537    2.316936   20.582148    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499438    6.954652   19.560296    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047850    8.906176   19.557602    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327650    4.754516   19.542881    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132131    6.766149   20.461432    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:56:27  -4.44   +inf  -269.851143    3             
iter:   2  00:57:33  -4.43  -3.20  -269.846047    3             
iter:   3  00:58:40  -5.12  -3.28  -269.838817    2             
iter:   4  00:59:46  -5.19  -3.99  -269.838300    3             
iter:   5  01:00:52  -6.19  -4.28  -269.838195    2             
iter:   6  01:01:59  -6.28  -4.22  -269.838102    2             
iter:   7  01:03:05  -6.38  -4.59  -269.838150    2             
iter:   8  01:04:12  -7.51  -4.55  -269.838158    2             

Converged after 8 iterations.

Dipole moment: (45.997068, -8.204353, 0.096275) |e|*Ang

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

Kinetic:       -614.116894
Potential:     +460.021309
External:        +0.000000
XC:            -126.453761
Entropy (-ST):   -0.522564
Local:          +10.972470
--------------------------
Free energy:   -270.099440
Extrapolated:  -269.838158

Fermi level: -2.24516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51360    0.23403
  0   296     -2.47453    0.22709
  0   297     -2.32911    0.17459
  0   298     -2.00006    0.01984

  1   295     -2.56969    0.24063
  1   296     -2.53385    0.23680
  1   297     -2.43207    0.21659
  1   298     -2.33935    0.17987



Forces in eV/Ang:
  0 Cu    0.00319   -0.00894    0.04221
  1 Cu   -0.00368   -0.00217    0.06028
  2 Cu    0.00311   -0.00381    0.04945
  3 Cu   -0.00128    0.00217    0.04422
  4 Cu   -0.00070   -0.01201   -0.02971
  5 Cu   -0.01623    0.01715    0.05973
  6 Cu   -0.01644   -0.02282   -0.02667
  7 Cu   -0.00490   -0.01366   -0.03148
  8 Cu   -0.02954    0.02317    0.04885
  9 Cu   -0.00316   -0.00129   -0.01519
 10 Cu    0.02491    0.01275    0.01340
 11 Cu    0.01762   -0.00430    0.03444
 12 Cu    0.04336   -0.05872    0.14875
 13 Cu    0.02295   -0.01680    0.08112
 14 Cu    0.01721   -0.00302   -0.02427
 15 Cu    0.03369    0.00247   -0.01950
 16 Cu   -0.00304    0.00406    0.05832
 17 Cu    0.00971   -0.00026    0.04885
 18 Cu    0.00365    0.00860    0.03745
 19 Cu   -0.01456    0.00210    0.05004
 20 Cu   -0.01434   -0.04142    0.00473
 21 Cu   -0.00012   -0.00829   -0.02102
 22 Cu   -0.01707    0.00085   -0.04865
 23 Cu    0.00113    0.00068   -0.01253
 24 Cu    0.00365   -0.00307   -0.00895
 25 Cu    0.00256   -0.03671    0.03292
 26 Cu   -0.00236    0.00243   -0.01390
 27 Cu   -0.00429   -0.01145   -0.01883
 28 Cu    0.00275   -0.01921   -0.02648
 29 Cu    0.01833   -0.03695   -0.01187
 30 Cu   -0.00410   -0.00041    0.05830
 31 Cu    0.00562   -0.00078    0.05093
 32 Cu    0.00609    0.00092   -0.04767
 33 Cu   -0.00257   -0.02668   -0.06386
 34 Cu    0.00854    0.01010    0.01789
 35 Cu   -0.00347   -0.00529    0.00411
 36 Cu    0.02914    0.01064   -0.02747
 37 Cu    0.10429   -0.07633   -0.03207
 38 Cu    0.00213    0.00396    0.05131
 39 Cu    0.00669    0.00547    0.06139
 40 Cu   -0.00985   -0.00541   -0.04593
 41 Cu    0.00605   -0.01268   -0.04280
 42 Cu    0.00279   -0.00204   -0.01824
 43 Cu   -0.00217    0.00264   -0.00897
 44 Cu    0.00208    0.00683   -0.01730
 45 Cu    0.01040    0.00199   -0.02337
 46 Cu    0.00652    0.00687   -0.01570
 47 Cu   -0.00333    0.01046   -0.03059
 48 H    -0.07295    0.04931    0.04904
 49 H    -0.30033    0.21949   -0.84221
 50 H     0.34513    0.14848    0.04144
 51 H    -0.00715    0.01287    0.00542
 52 H    -0.00942    0.01982    0.01084
 53 H    -0.11486   -0.02666   -0.00501
 54 H    -0.03030   -0.04686    0.01881
 55 H    -0.02917    0.01100    0.11198
 56 H     0.02669   -0.06747    0.12167
 57 H     0.01076   -0.00332    0.00832
 58 H     0.01187    0.00363    0.00865
 59 H    -0.04132    0.00197    0.03524
 60 H    -0.00456   -0.04105    0.00412
 61 H    -0.00552   -0.02587    0.01242
 62 H     0.02052   -0.03669    0.00234
 63 H    -0.01156   -0.00295    0.01258
 64 H    -0.01461   -0.01062    0.00257
 65 H    -0.01749    0.00943   -0.00737
 66 O     0.13719   -0.00145    0.08854
 67 O    -0.01714    0.08855   -0.01120
 68 O     0.00233   -0.01502    0.00521
 69 O    -0.18044   -0.03072    0.29020
 70 O     0.03501    0.00591   -0.00307
 71 O    -0.01387   -0.06902   -0.01565
 72 O    -0.06451   -0.10096    0.01556
 73 O    -0.01581    0.00212    0.00782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142001    1.474270   14.211746    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438983    3.685158   14.186450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738498    1.472082   14.205200    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015687    3.687120   14.199922    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295228    4.389590   16.371196    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019006    2.194841   16.354232    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709423    4.424481   16.270294    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439886    2.188935   16.292452    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728607    5.922249   14.195910    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013883    8.141427   14.195556    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294631    5.899943   14.211652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577466    8.146173   14.187590    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577671    6.642433   16.277343    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287848    8.849521   16.306061    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007423    6.638982   16.312442    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297829    1.461691   14.203231    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578441    3.688298   14.190707    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159264    4.427660   16.259217    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.553950    2.208926   16.384883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157107    5.918894   14.187521    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442103    8.139465   14.184162    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718165    8.869861   16.273993    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433212    6.647604   16.302187    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146989    8.866348   16.266216    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336055    1.750068   19.742858    ( 0.0000,  0.0000,  0.0000)
  49 H      6.819301    2.796235   17.710774    ( 0.0000,  0.0000,  0.0000)
  50 H      6.570963    2.427723   20.028497    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015640    4.601073   19.660140    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177708    4.536220   18.568360    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755974    3.893439   19.687015    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371585    4.807755   18.538070    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730404    1.513373   20.167669    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674880    3.101895   20.186755    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356879    6.100543   19.669268    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359803    7.000954   18.559208    ( 0.0000,  0.0000,  0.0000)
  59 H      6.130436    6.803492   20.106248    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029049    8.978325   19.647154    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198856    8.937038   18.562172    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814926    8.368615   19.698973    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345285    9.293384   18.549968    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674239    5.904271   20.078742    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637819    7.620023   20.083452    ( 0.0000,  0.0000,  0.0000)
  66 O      7.520067    2.591533   19.633176    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033117    4.582416   19.563304    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374529    0.291326   19.551472    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157451    2.316495   20.582903    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499513    6.955189   19.560218    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047653    8.905760   19.557470    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327502    4.754801   19.543060    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132104    6.766112   20.461349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:05:57  -4.52   +inf  -269.844780    3             
iter:   2  01:07:03  -5.18  -3.50  -269.842648    3             
iter:   3  01:08:09  -5.65  -3.67  -269.841187    3             
iter:   4  01:09:16  -5.27  -3.91  -269.840659    3             
iter:   5  01:10:22  -5.97  -4.21  -269.840498    2             
iter:   6  01:11:28  -6.25  -4.45  -269.840427    2             
iter:   7  01:12:35  -6.28  -4.45  -269.840511    2             
iter:   8  01:13:41  -7.42  -4.49  -269.840507    2             

Converged after 8 iterations.

Dipole moment: (46.006044, -8.139421, 0.097045) |e|*Ang

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

Kinetic:       -613.884442
Potential:     +459.844632
External:        +0.000000
XC:            -126.513205
Entropy (-ST):   -0.522561
Local:          +10.973788
--------------------------
Free energy:   -270.101788
Extrapolated:  -269.840507

Fermi level: -2.24775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51632    0.23404
  0   296     -2.47713    0.22709
  0   297     -2.33170    0.17459
  0   298     -2.00246    0.01981

  1   295     -2.57241    0.24064
  1   296     -2.53653    0.23681
  1   297     -2.43399    0.21639
  1   298     -2.34191    0.17985



Forces in eV/Ang:
  0 Cu    0.00422   -0.00936    0.02861
  1 Cu   -0.00394   -0.00215    0.04663
  2 Cu    0.00342   -0.00407    0.03590
  3 Cu   -0.00025    0.00260    0.03038
  4 Cu    0.00033   -0.01203   -0.02919
  5 Cu   -0.01525    0.01731    0.06102
  6 Cu   -0.01726   -0.02337   -0.02591
  7 Cu   -0.00463   -0.01421   -0.03063
  8 Cu   -0.02880    0.02310    0.04890
  9 Cu   -0.00417   -0.00144   -0.01322
 10 Cu    0.02406    0.01229    0.01304
 11 Cu    0.01770   -0.00391    0.03429
 12 Cu    0.04617   -0.06028    0.13768
 13 Cu    0.02509   -0.01632    0.06921
 14 Cu    0.01471   -0.00239   -0.03487
 15 Cu    0.02997    0.00325   -0.02915
 16 Cu   -0.00392    0.00424    0.04446
 17 Cu    0.00903   -0.00060    0.03483
 18 Cu    0.00388    0.00890    0.02327
 19 Cu   -0.01517    0.00201    0.03691
 20 Cu   -0.01595   -0.04121    0.00572
 21 Cu   -0.00054   -0.00792   -0.02033
 22 Cu   -0.01774    0.00080   -0.04827
 23 Cu    0.00163    0.00151   -0.01181
 24 Cu    0.00382   -0.00366   -0.00929
 25 Cu    0.00193   -0.03590    0.03349
 26 Cu   -0.00297    0.00327   -0.01261
 27 Cu   -0.00353   -0.01186   -0.02874
 28 Cu    0.00436   -0.01984   -0.03755
 29 Cu    0.01840   -0.03700   -0.02286
 30 Cu   -0.00544   -0.00064    0.04528
 31 Cu    0.00484   -0.00046    0.03717
 32 Cu    0.00490    0.00118   -0.04592
 33 Cu   -0.00273   -0.02698   -0.06294
 34 Cu    0.00918    0.00935    0.01764
 35 Cu   -0.00256   -0.00575    0.00672
 36 Cu    0.02833    0.00895   -0.03658
 37 Cu    0.10855   -0.07696   -0.05060
 38 Cu    0.00276    0.00421    0.03701
 39 Cu    0.00795    0.00491    0.04761
 40 Cu   -0.00945   -0.00533   -0.04612
 41 Cu    0.00725   -0.01253   -0.04306
 42 Cu    0.00388   -0.00169   -0.01877
 43 Cu   -0.00194    0.00215   -0.00686
 44 Cu    0.00255    0.00707   -0.01630
 45 Cu    0.00931    0.00081   -0.03470
 46 Cu    0.00613    0.00606   -0.02603
 47 Cu   -0.00342    0.01084   -0.04024
 48 H    -0.07592    0.03729    0.05436
 49 H    -0.30579    0.22487   -0.83119
 50 H     0.22365    0.11558    0.09572
 51 H    -0.00522    0.01290    0.00582
 52 H    -0.00945    0.02008    0.00988
 53 H    -0.10454   -0.00753   -0.00541
 54 H    -0.03022   -0.04628    0.02444
 55 H    -0.03664    0.00421    0.10774
 56 H     0.01647   -0.06214    0.11872
 57 H     0.00840    0.00066    0.00772
 58 H     0.01198    0.00362    0.00841
 59 H    -0.04097    0.00243    0.03566
 60 H    -0.00803   -0.04023    0.00452
 61 H    -0.00576   -0.02596    0.01133
 62 H     0.02082   -0.03354    0.00247
 63 H    -0.01142   -0.00252    0.00965
 64 H    -0.01496   -0.01043    0.00285
 65 H    -0.01791    0.01015   -0.00714
 66 O     0.28594    0.04073    0.02875
 67 O    -0.01808    0.08996   -0.00657
 68 O    -0.00087   -0.01327    0.01070
 69 O    -0.17672   -0.02603    0.30404
 70 O     0.03891    0.00169    0.00179
 71 O    -0.00971   -0.07134   -0.01109
 72 O    -0.08054   -0.12196    0.01276
 73 O    -0.01629    0.00073    0.00885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.141761    1.474411   14.212205    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438933    3.685087   14.186403    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738661    1.472113   14.205325    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015875    3.687020   14.200342    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295613    4.389142   16.372365    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019056    2.194524   16.354740    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709656    4.424315   16.270177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440147    2.188852   16.292354    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728617    5.922191   14.195853    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013922    8.141327   14.195550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294655    5.899599   14.211955    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577438    8.146150   14.187548    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577617    6.642249   16.277239    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287884    8.849370   16.305954    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007601    6.638555   16.312395    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297944    1.461742   14.203500    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578407    3.688167   14.190839    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159419    4.427564   16.259146    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.554731    2.208342   16.385155    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157084    5.918833   14.187520    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442118    8.139470   14.184084    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718241    8.869779   16.273851    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433268    6.647498   16.302101    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146949    8.866386   16.266012    ( 0.0000,  0.0000,  0.0000)
  48 H      0.334763    1.750858   19.742084    ( 0.0000,  0.0000,  0.0000)
  49 H      6.821970    2.796123   17.708439    ( 0.0000,  0.0000,  0.0000)
  50 H      6.573726    2.429216   20.028134    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015662    4.600952   19.660072    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177635    4.535933   18.568260    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754889    3.893756   19.686887    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371365    4.807928   18.538076    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730165    1.513212   20.167949    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675098    3.101285   20.187097    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356935    6.101062   19.669268    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359885    7.001582   18.559142    ( 0.0000,  0.0000,  0.0000)
  59 H      6.130232    6.803648   20.106225    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029054    8.978193   19.647183    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198667    8.936679   18.562129    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815089    8.369057   19.698895    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345473    9.293773   18.549927    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674342    5.904097   20.078590    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637626    7.619904   20.083269    ( 0.0000,  0.0000,  0.0000)
  66 O      7.517749    2.591178   19.634128    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033051    4.582574   19.563108    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374360    0.292118   19.551419    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156073    2.315978   20.583960    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499635    6.955833   19.560131    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047430    8.905215   19.557303    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327193    4.754986   19.543261    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132067    6.766057   20.461247    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:26  -4.25   +inf  -269.863027    3             
iter:   2  01:16:32  -4.22  -3.10  -269.855223    3             
iter:   3  01:17:39  -4.92  -3.19  -269.843526    2             
iter:   4  01:18:45  -5.06  -3.92  -269.842751    3             
iter:   5  01:19:51  -6.05  -4.24  -269.842666    2             
iter:   6  01:20:58  -6.24  -4.15  -269.842535    2             
iter:   7  01:22:04  -6.30  -4.56  -269.842583    2             
iter:   8  01:23:10  -7.29  -4.52  -269.842602    2             
iter:   9  01:24:16  -6.54  -4.50  -269.842537    2             
iter:  10  01:25:23  -7.81  -5.01  -269.842537    2             

Converged after 10 iterations.

Dipole moment: (46.006613, -8.052972, 0.092438) |e|*Ang

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

Kinetic:       -613.615125
Potential:     +459.646039
External:        +0.000000
XC:            -126.578851
Entropy (-ST):   -0.522593
Local:          +10.966696
--------------------------
Free energy:   -270.103833
Extrapolated:  -269.842537

Fermi level: -2.24979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51826    0.23403
  0   296     -2.47911    0.22708
  0   297     -2.33357    0.17450
  0   298     -2.00456    0.01982

  1   295     -2.57451    0.24064
  1   296     -2.53869    0.23683
  1   297     -2.43620    0.21644
  1   298     -2.34396    0.17986



Forces in eV/Ang:
  0 Cu    0.00386   -0.00911    0.03486
  1 Cu   -0.00378   -0.00214    0.05298
  2 Cu    0.00330   -0.00375    0.04218
  3 Cu   -0.00072    0.00240    0.03688
  4 Cu    0.00030   -0.01193   -0.02857
  5 Cu   -0.01620    0.01793    0.06131
  6 Cu   -0.01725   -0.02314   -0.02572
  7 Cu   -0.00446   -0.01368   -0.03052
  8 Cu   -0.02609    0.02167    0.04440
  9 Cu   -0.00273   -0.00097   -0.01406
 10 Cu    0.02342    0.01204    0.01201
 11 Cu    0.01737   -0.00419    0.03365
 12 Cu    0.04448   -0.05982    0.13949
 13 Cu    0.02453   -0.01663    0.07322
 14 Cu    0.01604   -0.00297   -0.02826
 15 Cu    0.03286    0.00303   -0.02171
 16 Cu   -0.00367    0.00402    0.05099
 17 Cu    0.00916   -0.00042    0.04146
 18 Cu    0.00392    0.00867    0.02983
 19 Cu   -0.01488    0.00207    0.04288
 20 Cu   -0.01518   -0.04182    0.00552
 21 Cu    0.00002   -0.00863   -0.01989
 22 Cu   -0.01772    0.00068   -0.04803
 23 Cu    0.00123    0.00072   -0.01154
 24 Cu    0.00378   -0.00376   -0.00880
 25 Cu    0.00245   -0.03552    0.03204
 26 Cu   -0.00242    0.00179   -0.01315
 27 Cu   -0.00247   -0.01139   -0.02251
 28 Cu    0.00326   -0.01985   -0.02963
 29 Cu    0.01768   -0.03576   -0.01616
 30 Cu   -0.00496   -0.00046    0.05127
 31 Cu    0.00514   -0.00059    0.04363
 32 Cu    0.00575    0.00142   -0.04617
 33 Cu   -0.00263   -0.02736   -0.06308
 34 Cu    0.00747    0.00918    0.01702
 35 Cu   -0.00310   -0.00420    0.00546
 36 Cu    0.02928    0.00971   -0.03050
 37 Cu    0.11216   -0.08216   -0.05859
 38 Cu    0.00249    0.00392    0.04372
 39 Cu    0.00756    0.00518    0.05387
 40 Cu   -0.00972   -0.00531   -0.04615
 41 Cu    0.00676   -0.01261   -0.04338
 42 Cu    0.00329   -0.00203   -0.01886
 43 Cu   -0.00193    0.00237   -0.00745
 44 Cu    0.00211    0.00722   -0.01597
 45 Cu    0.00984   -0.00016   -0.02791
 46 Cu    0.00627    0.00689   -0.02064
 47 Cu   -0.00203    0.00771   -0.03295
 48 H    -0.06832    0.01478    0.06126
 49 H    -0.31549    0.23241   -0.81513
 50 H     0.10065    0.08172    0.14878
 51 H    -0.00404    0.01299    0.00615
 52 H    -0.00934    0.02081    0.00855
 53 H    -0.09503    0.00592   -0.00544
 54 H    -0.03007   -0.04616    0.03116
 55 H    -0.04366   -0.00280    0.10248
 56 H     0.00407   -0.05344    0.11376
 57 H     0.00622    0.00353    0.00681
 58 H     0.01206    0.00281    0.00892
 59 H    -0.03988    0.00279    0.03568
 60 H    -0.01178   -0.03921    0.00448
 61 H    -0.00559   -0.02557    0.00893
 62 H     0.02129   -0.03042    0.00236
 63 H    -0.01127   -0.00273    0.00774
 64 H    -0.01546   -0.00994    0.00293
 65 H    -0.01813    0.01064   -0.00695
 66 O     0.45288    0.10424   -0.05159
 67 O    -0.01659    0.09118   -0.00646
 68 O    -0.00296   -0.01413    0.01065
 69 O    -0.15231   -0.02452    0.31434
 70 O     0.03933   -0.00389    0.00055
 71 O    -0.00315   -0.07042   -0.01059
 72 O    -0.08878   -0.13831    0.00411
 73 O    -0.01911   -0.00048    0.00994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.141474    1.474583   14.212756    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438874    3.685002   14.186342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738858    1.472151   14.205473    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016107    3.686895   14.200858    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296087    4.388588   16.373794    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019119    2.194133   16.355357    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709942    4.424109   16.270036    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440473    2.188751   16.292242    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728628    5.922118   14.195782    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013971    8.141204   14.195542    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294686    5.899177   14.212323    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577403    8.146118   14.187495    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577556    6.642024   16.277115    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287929    8.849184   16.305826    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007818    6.638034   16.312339    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298083    1.461804   14.203831    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578364    3.688009   14.191003    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159614    4.427444   16.259066    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.555715    2.207602   16.385429    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157057    5.918757   14.187519    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442136    8.139478   14.183989    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718335    8.869672   16.273678    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433338    6.647371   16.301994    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146903    8.866424   16.265768    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333131    1.751747   19.741164    ( 0.0000,  0.0000,  0.0000)
  49 H      6.825211    2.796020   17.705581    ( 0.0000,  0.0000,  0.0000)
  50 H      6.576198    2.430807   20.028103    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015705    4.600808   19.659991    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177544    4.535586   18.568134    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753634    3.894313   19.686723    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371093    4.808141   18.538133    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729809    1.512958   20.168266    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675292    3.100565   20.187502    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356985    6.101733   19.669262    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359987    7.002352   18.559062    ( 0.0000,  0.0000,  0.0000)
  59 H      6.129980    6.803843   20.106203    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029033    8.978032   19.647221    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198433    8.936236   18.562070    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815294    8.369622   19.698799    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345704    9.294251   18.549853    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674463    5.903884   20.078404    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637383    7.619765   20.083043    ( 0.0000,  0.0000,  0.0000)
  66 O      7.516177    2.591105   19.634755    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032963    4.582796   19.562872    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374122    0.293116   19.551373    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154412    2.315374   20.585404    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499813    6.956588   19.560029    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047192    8.904520   19.557098    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326676    4.755015   19.543466    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132009    6.765978   20.461129    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:08  -4.95   +inf  -269.847125    3             
iter:   2  01:28:14  -5.28  -3.58  -269.846077    3             
iter:   3  01:29:20  -5.90  -3.68  -269.845325    2             
iter:   4  01:30:27  -5.95  -4.03  -269.845069    3             
iter:   5  01:31:33  -6.34  -4.25  -269.844923    2             
iter:   6  01:32:39  -6.63  -4.37  -269.844935    2             
iter:   7  01:33:45  -6.73  -4.65  -269.845006    2             
iter:   8  01:34:52  -7.45  -4.60  -269.844975    2             

Converged after 8 iterations.

Dipole moment: (45.993055, -7.944577, 0.088321) |e|*Ang

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

Kinetic:       -613.524308
Potential:     +459.597728
External:        +0.000000
XC:            -126.626158
Entropy (-ST):   -0.522538
Local:          +10.969032
--------------------------
Free energy:   -270.106244
Extrapolated:  -269.844975

Fermi level: -2.25224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52066    0.23402
  0   296     -2.48150    0.22707
  0   297     -2.33588    0.17443
  0   298     -2.00706    0.01983

  1   295     -2.57706    0.24065
  1   296     -2.54125    0.23684
  1   297     -2.43862    0.21644
  1   298     -2.34652    0.17992



Forces in eV/Ang:
  0 Cu    0.00380   -0.00964    0.03709
  1 Cu   -0.00373   -0.00207    0.05519
  2 Cu    0.00329   -0.00413    0.04476
  3 Cu   -0.00100    0.00261    0.03931
  4 Cu    0.00051   -0.01156   -0.02645
  5 Cu   -0.01657    0.01784    0.06312
  6 Cu   -0.01728   -0.02301   -0.02338
  7 Cu   -0.00419   -0.01410   -0.02833
  8 Cu   -0.02371    0.02032    0.04032
  9 Cu   -0.00251   -0.00082   -0.01390
 10 Cu    0.02244    0.01147    0.01077
 11 Cu    0.01746   -0.00425    0.03260
 12 Cu    0.04479   -0.06009    0.13670
 13 Cu    0.02527   -0.01660    0.07221
 14 Cu    0.01583   -0.00407   -0.02375
 15 Cu    0.03148    0.00339   -0.01696
 16 Cu   -0.00350    0.00442    0.05355
 17 Cu    0.00937   -0.00052    0.04390
 18 Cu    0.00366    0.00914    0.03226
 19 Cu   -0.01501    0.00209    0.04565
 20 Cu   -0.01508   -0.04247    0.00705
 21 Cu    0.00014   -0.00846   -0.01763
 22 Cu   -0.01769    0.00109   -0.04657
 23 Cu    0.00134    0.00067   -0.01209
 24 Cu    0.00396   -0.00394   -0.00936
 25 Cu    0.00247   -0.03443    0.02993
 26 Cu   -0.00239    0.00169   -0.01343
 27 Cu   -0.00167   -0.01118   -0.01820
 28 Cu    0.00381   -0.01866   -0.02643
 29 Cu    0.01738   -0.03462   -0.01336
 30 Cu   -0.00490   -0.00088    0.05377
 31 Cu    0.00538   -0.00056    0.04598
 32 Cu    0.00598    0.00122   -0.04385
 33 Cu   -0.00275   -0.02750   -0.06134
 34 Cu    0.00690    0.00883    0.01679
 35 Cu   -0.00315   -0.00382    0.00611
 36 Cu    0.02873    0.00799   -0.02633
 37 Cu    0.11731   -0.08650   -0.07415
 38 Cu    0.00258    0.00434    0.04622
 39 Cu    0.00747    0.00507    0.05622
 40 Cu   -0.00961   -0.00563   -0.04528
 41 Cu    0.00653   -0.01290   -0.04220
 42 Cu    0.00313   -0.00151   -0.01832
 43 Cu   -0.00193    0.00223   -0.00815
 44 Cu    0.00196    0.00765   -0.01623
 45 Cu    0.00992   -0.00031   -0.02420
 46 Cu    0.00610    0.00699   -0.01805
 47 Cu   -0.00167    0.00726   -0.02772
 48 H    -0.05118   -0.01994    0.06828
 49 H    -0.32450    0.24070   -0.79624
 50 H     0.00777    0.05736    0.18888
 51 H    -0.00425    0.01287    0.00657
 52 H    -0.00940    0.02110    0.00701
 53 H    -0.09147    0.00922   -0.00442
 54 H    -0.03059   -0.04629    0.03769
 55 H    -0.04966   -0.00818    0.09928
 56 H    -0.00832   -0.04451    0.10935
 57 H     0.00531    0.00534    0.00601
 58 H     0.01261    0.00281    0.00997
 59 H    -0.03880    0.00318    0.03572
 60 H    -0.01552   -0.03824    0.00445
 61 H    -0.00562   -0.02577    0.00579
 62 H     0.02227   -0.02635    0.00216
 63 H    -0.01106   -0.00190    0.00726
 64 H    -0.01597   -0.00962    0.00281
 65 H    -0.01848    0.01084   -0.00689
 66 O     0.53157    0.15734   -0.09951
 67 O    -0.01510    0.09112   -0.00645
 68 O    -0.00396   -0.01587    0.00865
 69 O    -0.14092   -0.02422    0.32170
 70 O     0.04055   -0.00581   -0.00157
 71 O     0.00062   -0.07058   -0.00948
 72 O    -0.09055   -0.13815   -0.00589
 73 O    -0.01989   -0.00135    0.01032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.141137    1.474786   14.213403    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438805    3.684901   14.186265    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739093    1.472195   14.205643    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016391    3.686743   14.201481    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296665    4.387914   16.375516    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019198    2.193658   16.356099    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710291    4.423857   16.269879    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440869    2.188632   16.292126    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728641    5.922029   14.195692    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014032    8.141054   14.195529    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294725    5.898667   14.212761    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577362    8.146078   14.187426    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577490    6.641753   16.276979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287984    8.848960   16.305683    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008081    6.637406   16.312280    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298248    1.461879   14.204234    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578310    3.687821   14.191204    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159853    4.427295   16.258984    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.556946    2.206673   16.385672    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157023    5.918665   14.187513    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442156    8.139492   14.183871    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718450    8.869537   16.273477    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433423    6.647220   16.301870    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146852    8.866463   16.265490    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331150    1.752652   19.740095    ( 0.0000,  0.0000,  0.0000)
  49 H      6.829079    2.795949   17.702129    ( 0.0000,  0.0000,  0.0000)
  50 H      6.578092    2.432447   20.028564    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015770    4.600638   19.659896    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177431    4.535175   18.567974    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752184    3.895156   19.686517    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370758    4.808394   18.538267    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729301    1.512584   20.168619    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675426    3.099743   20.187976    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357025    6.102580   19.669249    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360116    7.003282   18.558971    ( 0.0000,  0.0000,  0.0000)
  59 H      6.129671    6.804084   20.106186    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028970    8.977839   19.647268    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198147    8.935694   18.561987    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815553    8.370340   19.698685    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345984    9.294834   18.549742    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674601    5.903628   20.078180    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637080    7.619606   20.082768    ( 0.0000,  0.0000,  0.0000)
  66 O      7.515707    2.591513   19.634863    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032854    4.583098   19.562591    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373799    0.294347   19.551331    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152448    2.314670   20.587334    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500061    6.957461   19.559906    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046945    8.903648   19.556852    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325912    4.754859   19.543647    ( 0.0000,  0.0000,  0.0000)
  73 O      5.131925    6.765870   20.460993    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:36:37  -4.90   +inf  -269.849437    3             
iter:   2  01:37:43  -5.63  -3.66  -269.848830    3             
iter:   3  01:38:49  -6.13  -3.91  -269.848488    2             
iter:   4  01:39:56  -6.25  -3.98  -269.848445    3             
iter:   5  01:41:02  -6.46  -4.25  -269.848360    2             
iter:   6  01:42:08  -6.90  -4.56  -269.848350    2             
iter:   7  01:43:15  -6.74  -4.59  -269.848347    2             
iter:   8  01:44:21  -7.89  -4.83  -269.848336    2             

Converged after 8 iterations.

Dipole moment: (45.964539, -7.810126, 0.087939) |e|*Ang

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

Kinetic:       -613.057537
Potential:     +459.208468
External:        +0.000000
XC:            -126.704051
Entropy (-ST):   -0.522647
Local:          +10.966108
--------------------------
Free energy:   -270.109659
Extrapolated:  -269.848336

Fermi level: -2.25361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52208    0.23403
  0   296     -2.48288    0.22707
  0   297     -2.33714    0.17437
  0   298     -2.00830    0.01980

  1   295     -2.57852    0.24066
  1   296     -2.54272    0.23685
  1   297     -2.43964    0.21633
  1   298     -2.34781    0.17987



Forces in eV/Ang:
  0 Cu    0.00395   -0.00919    0.03369
  1 Cu   -0.00360   -0.00229    0.05260
  2 Cu    0.00333   -0.00348    0.04141
  3 Cu   -0.00079    0.00208    0.03668
  4 Cu    0.00126   -0.01223   -0.02677
  5 Cu   -0.01752    0.01981    0.06296
  6 Cu   -0.01755   -0.02354   -0.02383
  7 Cu   -0.00363   -0.01267   -0.02962
  8 Cu   -0.02007    0.01922    0.03378
  9 Cu   -0.00177   -0.00137   -0.01467
 10 Cu    0.02149    0.01206    0.00850
 11 Cu    0.01689   -0.00540    0.02986
 12 Cu    0.04423   -0.06164    0.12776
 13 Cu    0.02529   -0.01580    0.06576
 14 Cu    0.01473   -0.00437   -0.02809
 15 Cu    0.03615    0.00349   -0.02149
 16 Cu   -0.00391    0.00406    0.05039
 17 Cu    0.00869   -0.00019    0.04038
 18 Cu    0.00412    0.00877    0.02868
 19 Cu   -0.01475    0.00220    0.04144
 20 Cu   -0.01480   -0.04251    0.00541
 21 Cu    0.00121   -0.01025   -0.01894
 22 Cu   -0.01854   -0.00020   -0.04730
 23 Cu    0.00072   -0.00045   -0.01192
 24 Cu    0.00427   -0.00282   -0.00997
 25 Cu    0.00370   -0.03462    0.02802
 26 Cu   -0.00165    0.00127   -0.01438
 27 Cu    0.00123   -0.01087   -0.02285
 28 Cu    0.00276   -0.02065   -0.02976
 29 Cu    0.01667   -0.03343   -0.01706
 30 Cu   -0.00509   -0.00064    0.05052
 31 Cu    0.00502   -0.00077    0.04338
 32 Cu    0.00643    0.00269   -0.04488
 33 Cu   -0.00309   -0.02899   -0.06211
 34 Cu    0.00479    0.00832    0.01255
 35 Cu   -0.00293   -0.00209    0.00288
 36 Cu    0.03083    0.01002   -0.03192
 37 Cu    0.12025   -0.09026   -0.09730
 38 Cu    0.00254    0.00378    0.04289
 39 Cu    0.00791    0.00533    0.05232
 40 Cu   -0.01036   -0.00448   -0.04724
 41 Cu    0.00702   -0.01195   -0.04564
 42 Cu    0.00288   -0.00296   -0.02023
 43 Cu   -0.00239    0.00179   -0.00752
 44 Cu    0.00102    0.00880   -0.01592
 45 Cu    0.00908   -0.00129   -0.02839
 46 Cu    0.00464    0.00712   -0.02163
 47 Cu    0.00141    0.00157   -0.03186
 48 H    -0.02132   -0.06400    0.07646
 49 H    -0.33774    0.25171   -0.77164
 50 H    -0.04057    0.04391    0.20777
 51 H    -0.00636    0.01282    0.00737
 52 H    -0.00927    0.02178    0.00413
 53 H    -0.09238   -0.00034   -0.00192
 54 H    -0.03111   -0.04673    0.04166
 55 H    -0.05256   -0.01147    0.09750
 56 H    -0.01986   -0.03425    0.10503
 57 H     0.00590    0.00438    0.00543
 58 H     0.01319    0.00229    0.01015
 59 H    -0.03713    0.00342    0.03587
 60 H    -0.01871   -0.03721    0.00443
 61 H    -0.00517   -0.02575    0.00062
 62 H     0.02289   -0.02304    0.00232
 63 H    -0.01102   -0.00117    0.00738
 64 H    -0.01655   -0.00899    0.00287
 65 H    -0.01853    0.01046   -0.00635
 66 O     0.54531    0.21003   -0.11989
 67 O    -0.01158    0.08932   -0.00084
 68 O    -0.00375   -0.01975    0.01007
 69 O    -0.11568   -0.02694    0.32071
 70 O     0.03914   -0.00680    0.00148
 71 O     0.00330   -0.06719   -0.00166
 72 O    -0.07909   -0.12173   -0.01026
 73 O    -0.02180   -0.00149    0.01183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.140753    1.475026   14.214145    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438728    3.684780   14.186166    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739371    1.472251   14.205832    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016734    3.686554   14.202222    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297365    4.387094   16.377555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019295    2.193085   16.356967    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710709    4.423549   16.269684    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441362    2.188494   16.291988    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728655    5.921918   14.195580    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014110    8.140875   14.195507    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294778    5.898053   14.213274    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577315    8.146027   14.187333    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577427    6.641431   16.276810    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288049    8.848686   16.305509    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008394    6.636659   16.312204    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298439    1.461970   14.204710    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578245    3.687603   14.191442    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160152    4.427117   16.258883    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.558475    2.205512   16.385813    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156981    5.918552   14.187503    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442175    8.139519   14.183726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718587    8.869365   16.273227    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433521    6.647042   16.301711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146804    8.866485   16.265158    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328851    1.753426   19.738874    ( 0.0000,  0.0000,  0.0000)
  49 H      6.833643    2.795942   17.698020    ( 0.0000,  0.0000,  0.0000)
  50 H      6.579157    2.434108   20.029659    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015853    4.600441   19.659789    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177291    4.534694   18.567765    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750497    3.896301   19.686270    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370344    4.808691   18.538507    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728603    1.512058   20.169014    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675451    3.098829   20.188519    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357056    6.103631   19.669226    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360279    7.004398   18.558867    ( 0.0000,  0.0000,  0.0000)
  59 H      6.129298    6.804380   20.106179    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028845    8.977608   19.647327    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197801    8.935034   18.561859    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815880    8.371247   19.698552    ( 0.0000,  0.0000,  0.0000)
  63 H      1.346321    9.295543   18.549587    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674755    5.903321   20.077913    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636705    7.619422   20.082438    ( 0.0000,  0.0000,  0.0000)
  66 O      7.516606    2.592676   19.634280    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032730    4.583497   19.562275    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373372    0.295843   19.551298    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150206    2.313838   20.589857    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500389    6.958469   19.559767    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046695    8.902574   19.556585    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324892    4.754533   19.543785    ( 0.0000,  0.0000,  0.0000)
  73 O      5.131800    6.765728   20.460844    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:46:06  -4.67   +inf  -269.858374    3             
iter:   2  01:47:12  -4.83  -3.39  -269.856229    3             
iter:   3  01:48:19  -5.62  -3.49  -269.853626    2             
iter:   4  01:49:25  -5.74  -4.05  -269.853351    3             
iter:   5  01:50:32  -6.26  -4.27  -269.853277    2             
iter:   6  01:51:38  -6.83  -4.31  -269.853242    2             
iter:   7  01:52:44  -6.45  -4.60  -269.853302    2             
iter:   8  01:53:51  -7.64  -4.78  -269.853309    2             

Converged after 8 iterations.

Dipole moment: (45.916836, -7.646353, 0.084774) |e|*Ang

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

Kinetic:       -613.164948
Potential:     +459.318498
External:        +0.000000
XC:            -126.711468
Entropy (-ST):   -0.522586
Local:          +10.965902
--------------------------
Free energy:   -270.114602
Extrapolated:  -269.853309

Fermi level: -2.25546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52395    0.23403
  0   296     -2.48470    0.22706
  0   297     -2.33887    0.17430
  0   298     -2.01006    0.01979

  1   295     -2.58054    0.24068
  1   296     -2.54471    0.23687
  1   297     -2.44143    0.21632
  1   298     -2.34982    0.17996



Forces in eV/Ang:
  0 Cu    0.00374   -0.00921    0.03606
  1 Cu   -0.00364   -0.00187    0.05410
  2 Cu    0.00332   -0.00372    0.04397
  3 Cu   -0.00118    0.00289    0.03846
  4 Cu    0.00161   -0.01111   -0.02463
  5 Cu   -0.01709    0.01893    0.06455
  6 Cu   -0.01822   -0.02297   -0.02189
  7 Cu   -0.00376   -0.01397   -0.02676
  8 Cu   -0.01610    0.01642    0.02768
  9 Cu   -0.00032    0.00060   -0.01474
 10 Cu    0.02066    0.01014    0.00628
 11 Cu    0.01578   -0.00351    0.02809
 12 Cu    0.04302   -0.05997    0.12155
 13 Cu    0.02633   -0.01590    0.06277
 14 Cu    0.01531   -0.00319   -0.02462
 15 Cu    0.03500    0.00329   -0.01803
 16 Cu   -0.00330    0.00403    0.05281
 17 Cu    0.00944   -0.00082    0.04315
 18 Cu    0.00330    0.00886    0.03140
 19 Cu   -0.01492    0.00195    0.04549
 20 Cu   -0.01530   -0.04383    0.00812
 21 Cu    0.00053   -0.00923   -0.01511
 22 Cu   -0.01824    0.00112   -0.04588
 23 Cu    0.00162    0.00090   -0.01229
 24 Cu    0.00349   -0.00524   -0.01062
 25 Cu    0.00166   -0.03131    0.02536
 26 Cu   -0.00243   -0.00026   -0.01469
 27 Cu    0.00096   -0.01014   -0.01905
 28 Cu    0.00225   -0.02084   -0.02699
 29 Cu    0.01519   -0.03181   -0.01553
 30 Cu   -0.00488   -0.00063    0.05297
 31 Cu    0.00547   -0.00041    0.04467
 32 Cu    0.00632    0.00172   -0.04262
 33 Cu   -0.00267   -0.02833   -0.06147
 34 Cu    0.00308    0.00661    0.01206
 35 Cu   -0.00314   -0.00049    0.00402
 36 Cu    0.03052    0.00990   -0.03066
 37 Cu    0.12537   -0.09618   -0.11998
 38 Cu    0.00276    0.00398    0.04521
 39 Cu    0.00735    0.00465    0.05544
 40 Cu   -0.00946   -0.00582   -0.04618
 41 Cu    0.00660   -0.01300   -0.04273
 42 Cu    0.00320   -0.00138   -0.01959
 43 Cu   -0.00100    0.00269   -0.00884
 44 Cu    0.00267    0.00727   -0.01658
 45 Cu    0.01013   -0.00359   -0.02506
 46 Cu    0.00671    0.00713   -0.02089
 47 Cu    0.00239   -0.00080   -0.02675
 48 H     0.01584   -0.10955    0.08196
 49 H    -0.34921    0.26263   -0.74523
 50 H    -0.02270    0.04789    0.19756
 51 H    -0.01010    0.01271    0.00845
 52 H    -0.00916    0.02238    0.00194
 53 H    -0.10014   -0.02280    0.00184
 54 H    -0.03259   -0.04755    0.04321
 55 H    -0.05219   -0.01112    0.09965
 56 H    -0.02838   -0.02659    0.10365
 57 H     0.00827    0.00136    0.00525
 58 H     0.01412    0.00257    0.01161
 59 H    -0.03536    0.00364    0.03603
 60 H    -0.02038   -0.03646    0.00450
 61 H    -0.00480   -0.02669   -0.00400
 62 H     0.02295   -0.01992    0.00284
 63 H    -0.01134    0.00087    0.00972
 64 H    -0.01716   -0.00854    0.00263
 65 H    -0.01858    0.00960   -0.00595
 66 O     0.46133    0.23426   -0.10132
 67 O    -0.00822    0.08532    0.00090
 68 O    -0.00278   -0.02368    0.00816
 69 O    -0.09419   -0.02766    0.31045
 70 O     0.03874   -0.00358   -0.00016
 71 O     0.00355   -0.06489    0.00174
 72 O    -0.06147   -0.08678   -0.01552
 73 O    -0.02067   -0.00100    0.01223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.140323    1.475302   14.214980    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438646    3.684641   14.186036    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739696    1.472312   14.206034    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017147    3.686330   14.203099    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298205    4.386106   16.379956    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019418    2.192396   16.357976    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711216    4.423179   16.269456    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441967    2.188331   16.291837    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728674    5.921787   14.195436    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014205    8.140652   14.195470    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294839    5.897323   14.213867    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577258    8.145956   14.187210    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577368    6.641048   16.276614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288125    8.848353   16.305305    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008765    6.635771   16.312112    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298656    1.462076   14.205277    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578165    3.687352   14.191729    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160523    4.426906   16.258760    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.560386    2.204046   16.385751    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156935    5.918418   14.187483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442200    8.139556   14.183543    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718754    8.869139   16.272929    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433644    6.646832   16.301512    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146762    8.866481   16.264777    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326308    1.753850   19.737481    ( 0.0000,  0.0000,  0.0000)
  49 H      6.839017    2.796045   17.693170    ( 0.0000,  0.0000,  0.0000)
  50 H      6.579313    2.435821   20.031472    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015942    4.600213   19.659672    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177119    4.534135   18.567490    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748476    3.897723   19.685988    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369826    4.809030   18.538887    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727674    1.511351   20.169477    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675313    3.097831   20.189150    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357086    6.104914   19.669191    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360488    7.005736   18.558756    ( 0.0000,  0.0000,  0.0000)
  59 H      6.128849    6.804741   20.106189    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028637    8.977332   19.647400    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197385    8.934225   18.561656    ( 0.0000,  0.0000,  0.0000)
  62 H      0.816293    8.372400   19.698398    ( 0.0000,  0.0000,  0.0000)
  63 H      1.346724    9.296413   18.549390    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674924    5.902956   20.077593    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636241    7.619207   20.082042    ( 0.0000,  0.0000,  0.0000)
  66 O      7.518856    2.594873   19.632915    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032602    4.584009   19.561925    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372816    0.297652   19.551269    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147700    2.312843   20.593094    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500818    6.959654   19.559603    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046443    8.901257   19.556305    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323630    4.754140   19.543847    ( 0.0000,  0.0000,  0.0000)
  73 O      5.131629    6.765548   20.460681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:36  -4.67   +inf  -269.860276    2             
iter:   2  01:59:42  -6.00  -3.80  -269.859767    3             
iter:   3  02:00:48  -5.75  -3.91  -269.859626    2             
iter:   4  02:01:55  -6.04  -4.02  -269.859577    2             
iter:   5  02:03:02  -6.30  -4.14  -269.859527    3             
iter:   6  02:04:08  -6.40  -4.33  -269.859451    2             
iter:   7  02:05:14  -6.35  -4.45  -269.859419    2             
iter:   8  02:06:20  -7.43  -4.63  -269.859401    2             

Converged after 8 iterations.

Dipole moment: (45.850127, -7.443449, 0.084805) |e|*Ang

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

Kinetic:       -612.964844
Potential:     +459.136993
External:        +0.000000
XC:            -126.730830
Entropy (-ST):   -0.522701
Local:          +10.960632
--------------------------
Free energy:   -270.120751
Extrapolated:  -269.859401

Fermi level: -2.25625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52470    0.23403
  0   296     -2.48549    0.22706
  0   297     -2.33946    0.17420
  0   298     -2.01077    0.01977

  1   295     -2.58150    0.24069
  1   296     -2.54565    0.23689
  1   297     -2.44190    0.21622
  1   298     -2.35057    0.17994



Forces in eV/Ang:
  0 Cu    0.00408   -0.00947    0.03233
  1 Cu   -0.00335   -0.00237    0.05200
  2 Cu    0.00325   -0.00355    0.04038
  3 Cu   -0.00073    0.00174    0.03629
  4 Cu    0.00281   -0.01200   -0.02343
  5 Cu   -0.01873    0.02169    0.06537
  6 Cu   -0.01809   -0.02356   -0.02047
  7 Cu   -0.00254   -0.01189   -0.02734
  8 Cu   -0.01049    0.01434    0.01991
  9 Cu    0.00041   -0.00039   -0.01319
 10 Cu    0.01865    0.01129    0.00596
 11 Cu    0.01417   -0.00525    0.02489
 12 Cu    0.04275   -0.06088    0.11183
 13 Cu    0.02534   -0.01459    0.05620
 14 Cu    0.01352   -0.00296   -0.02609
 15 Cu    0.04229    0.00307   -0.02066
 16 Cu   -0.00418    0.00455    0.04957
 17 Cu    0.00800   -0.00004    0.03901
 18 Cu    0.00451    0.00922    0.02726
 19 Cu   -0.01435    0.00216    0.03982
 20 Cu   -0.01440   -0.04397    0.00614
 21 Cu    0.00271   -0.01193   -0.01634
 22 Cu   -0.01962   -0.00097   -0.04528
 23 Cu   -0.00002   -0.00135   -0.00923
 24 Cu    0.00437   -0.00301   -0.00899
 25 Cu    0.00459   -0.03092    0.02452
 26 Cu   -0.00065   -0.00078   -0.01292
 27 Cu    0.00551   -0.00952   -0.02148
 28 Cu    0.00128   -0.02463   -0.02751
 29 Cu    0.01423   -0.02992   -0.01554
 30 Cu   -0.00517   -0.00120    0.04954
 31 Cu    0.00468   -0.00088    0.04287
 32 Cu    0.00686    0.00375   -0.04238
 33 Cu   -0.00379   -0.03020   -0.06015
 34 Cu    0.00044    0.00529    0.00647
 35 Cu   -0.00178    0.00225   -0.00013
 36 Cu    0.03271    0.01293   -0.03387
 37 Cu    0.12741   -0.09896   -0.14422
 38 Cu    0.00244    0.00405    0.04188
 39 Cu    0.00819    0.00540    0.05047
 40 Cu   -0.01106   -0.00422   -0.04778
 41 Cu    0.00731   -0.01162   -0.04728
 42 Cu    0.00239   -0.00355   -0.02108
 43 Cu   -0.00215    0.00202   -0.00511
 44 Cu    0.00018    0.00910   -0.01299
 45 Cu    0.00826   -0.00472   -0.02573
 46 Cu    0.00399    0.00761   -0.02146
 47 Cu    0.00708   -0.00955   -0.02921
 48 H     0.05382   -0.13796    0.08356
 49 H    -0.36560    0.27803   -0.71042
 50 H     0.06193    0.06998    0.15531
 51 H    -0.01536    0.01279    0.00967
 52 H    -0.00942    0.02341   -0.00009
 53 H    -0.11072   -0.05628    0.00607
 54 H    -0.03412   -0.04852    0.03866
 55 H    -0.04737   -0.00637    0.10578
 56 H    -0.03291   -0.02220    0.10598
 57 H     0.01295   -0.00528    0.00500
 58 H     0.01539    0.00225    0.01184
 59 H    -0.03317    0.00353    0.03625
 60 H    -0.01937   -0.03592    0.00443
 61 H    -0.00455   -0.02781   -0.00829
 62 H     0.02135   -0.01971    0.00391
 63 H    -0.01166    0.00315    0.01181
 64 H    -0.01795   -0.00782    0.00247
 65 H    -0.01853    0.00805   -0.00518
 66 O     0.31356    0.23082   -0.04848
 67 O    -0.00417    0.07825    0.00645
 68 O    -0.00071   -0.02610    0.00815
 69 O    -0.07216   -0.02794    0.28794
 70 O     0.03642    0.00115    0.00232
 71 O     0.00068   -0.05967    0.00879
 72 O    -0.03542   -0.03883   -0.01341
 73 O    -0.01974    0.00012    0.01320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.139862    1.475614   14.215896    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438562    3.684478   14.185876    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740071    1.472388   14.206248    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017641    3.686051   14.204132    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299220    4.384909   16.382755    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019563    2.191567   16.359125    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711824    4.422735   16.269175    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442750    2.188140   16.291654    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728689    5.921619   14.195268    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014328    8.140388   14.195421    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294928    5.896451   14.214557    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577198    8.145860   14.187056    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577338    6.640597   16.276370    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288209    8.847925   16.305060    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009202    6.634719   16.311997    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298896    1.462196   14.205934    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578071    3.687074   14.192061    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160998    4.426668   16.258592    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.562778    2.202189   16.385330    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156878    5.918252   14.187467    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442218    8.139616   14.183331    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718949    8.868840   16.272561    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433784    6.646587   16.301254    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146753    8.866399   16.264319    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323647    1.753677   19.735866    ( 0.0000,  0.0000,  0.0000)
  49 H      6.845357    2.796332   17.687527    ( 0.0000,  0.0000,  0.0000)
  50 H      6.578813    2.437733   20.033934    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016007    4.599951   19.659552    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176902    4.533490   18.567121    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745966    3.899313   19.685682    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369164    4.809412   18.539419    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726479    1.510444   20.170065    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674946    3.096743   20.189912    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357140    6.106450   19.669141    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360764    7.007351   18.558639    ( 0.0000,  0.0000,  0.0000)
  59 H      6.128311    6.805185   20.106228    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028325    8.976999   19.647492    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196881    8.933220   18.561340    ( 0.0000,  0.0000,  0.0000)
  62 H      0.816810    8.373866   19.698229    ( 0.0000,  0.0000,  0.0000)
  63 H      1.347205    9.297501   18.549151    ( 0.0000,  0.0000,  0.0000)
  64 H      4.675103    5.902520   20.077208    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635663    7.618946   20.081567    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522042    2.598370   19.630826    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032488    4.584640   19.561562    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372098    0.299853   19.551246    ( 0.0000,  0.0000,  0.0000)
  69 O      5.144970    2.311639   20.597147    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501365    6.961083   19.559422    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046168    8.899652   19.556048    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322197    4.753917   19.543825    ( 0.0000,  0.0000,  0.0000)
  73 O      5.131403    6.765327   20.460509    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:15  -4.38   +inf  -269.869042    3             
iter:   2  02:11:21  -5.47  -3.63  -269.867271    3             
iter:   3  02:12:28  -5.90  -3.71  -269.866583    2             
iter:   4  02:13:34  -5.00  -3.85  -269.866113    3             
iter:   5  02:14:40  -6.02  -4.04  -269.865803    2             
iter:   6  02:15:47  -6.13  -4.29  -269.865744    2             
iter:   7  02:16:53  -6.26  -4.37  -269.865760    2             
iter:   8  02:17:59  -7.35  -4.55  -269.865731    2             
iter:   9  02:19:06  -7.12  -4.66  -269.865694    2             
iter:  10  02:20:12  -7.19  -4.67  -269.865683    2             
iter:  11  02:21:18  -7.39  -4.88  -269.865682    2             
iter:  12  02:22:24  -8.75  -5.01  -269.865683    2             

Converged after 12 iterations.

Dipole moment: (45.758104, -7.190685, 0.083109) |e|*Ang

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

Kinetic:       -613.205079
Potential:     +459.326016
External:        +0.000000
XC:            -126.681436
Entropy (-ST):   -0.522662
Local:          +10.956147
--------------------------
Free energy:   -270.127014
Extrapolated:  -269.865683

Fermi level: -2.25720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52563    0.23402
  0   296     -2.48643    0.22706
  0   297     -2.34024    0.17411
  0   298     -2.01160    0.01975

  1   295     -2.58268    0.24071
  1   296     -2.54672    0.23690
  1   297     -2.44273    0.21619
  1   298     -2.35171    0.18003



Forces in eV/Ang:
  0 Cu    0.00389   -0.00914    0.03427
  1 Cu   -0.00331   -0.00199    0.05300
  2 Cu    0.00341   -0.00340    0.04205
  3 Cu   -0.00099    0.00237    0.03711
  4 Cu    0.00340   -0.01089   -0.02221
  5 Cu   -0.01856    0.02131    0.06646
  6 Cu   -0.01885   -0.02330   -0.01978
  7 Cu   -0.00237   -0.01286   -0.02553
  8 Cu   -0.00584    0.01113    0.01344
  9 Cu    0.00245    0.00098   -0.01377
 10 Cu    0.01798    0.00902    0.00353
 11 Cu    0.01331   -0.00417    0.02322
 12 Cu    0.04507   -0.06361    0.10687
 13 Cu    0.03000   -0.01488    0.05120
 14 Cu    0.01451   -0.00250   -0.02344
 15 Cu    0.04020    0.00293   -0.01662
 16 Cu   -0.00375    0.00400    0.05124
 17 Cu    0.00858   -0.00058    0.04118
 18 Cu    0.00385    0.00892    0.02936
 19 Cu   -0.01458    0.00200    0.04284
 20 Cu   -0.01516   -0.04522    0.00805
 21 Cu    0.00207   -0.01142   -0.01360
 22 Cu   -0.01930   -0.00011   -0.04490
 23 Cu    0.00118   -0.00026   -0.01017
 24 Cu    0.00391   -0.00518   -0.00958
 25 Cu    0.00240   -0.02804    0.02210
 26 Cu   -0.00181   -0.00230   -0.01375
 27 Cu    0.00479   -0.00998   -0.01915
 28 Cu    0.00119   -0.02506   -0.02641
 29 Cu    0.01355   -0.02850   -0.01532
 30 Cu   -0.00516   -0.00072    0.05118
 31 Cu    0.00493   -0.00044    0.04354
 32 Cu    0.00674    0.00340   -0.04095
 33 Cu   -0.00341   -0.02989   -0.06053
 34 Cu   -0.00170    0.00285    0.00585
 35 Cu   -0.00177    0.00359    0.00146
 36 Cu    0.03101    0.00929   -0.02987
 37 Cu    0.13718   -0.10624   -0.17064
 38 Cu    0.00268    0.00381    0.04358
 39 Cu    0.00787    0.00479    0.05315
 40 Cu   -0.01011   -0.00548   -0.04752
 41 Cu    0.00714   -0.01260   -0.04566
 42 Cu    0.00271   -0.00235   -0.02131
 43 Cu   -0.00061    0.00277   -0.00750
 44 Cu    0.00200    0.00794   -0.01420
 45 Cu    0.00953   -0.00801   -0.02466
 46 Cu    0.00674    0.00755   -0.02210
 47 Cu    0.00845   -0.01184   -0.02566
 48 H     0.08057   -0.12431    0.08088
 49 H    -0.38459    0.29405   -0.67026
 50 H     0.19133    0.10700    0.08398
 51 H    -0.02096    0.01366    0.01095
 52 H    -0.00931    0.02589    0.00171
 53 H    -0.11540   -0.09502    0.01023
 54 H    -0.03400   -0.04948    0.02600
 55 H    -0.03342    0.00645    0.11552
 56 H    -0.02872   -0.02432    0.11271
 57 H     0.01894   -0.01607    0.00384
 58 H     0.01604   -0.00121    0.01367
 59 H    -0.02947    0.00277    0.03590
 60 H    -0.01558   -0.03465    0.00429
 61 H    -0.00390   -0.02710   -0.00752
 62 H     0.01767   -0.02436    0.00502
 63 H    -0.01283    0.00434    0.01520
 64 H    -0.01859   -0.00618    0.00277
 65 H    -0.01751    0.00555   -0.00319
 66 O     0.09173    0.16414    0.03787
 67 O     0.00374    0.06998    0.00541
 68 O     0.00871   -0.02610   -0.00006
 69 O    -0.05415   -0.03215    0.23781
 70 O     0.02020    0.00416    0.00062
 71 O    -0.00538   -0.04348    0.00830
 72 O     0.00610    0.00753   -0.00271
 73 O    -0.02653    0.00290    0.01417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.139389    1.475956   14.216876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438488    3.684293   14.185671    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740503    1.472470   14.206459    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018231    3.685711   14.205349    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300465    4.383440   16.386014    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019763    2.190564   16.360413    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712565    4.422204   16.268840    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443737    2.187915   16.291453    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728709    5.921416   14.195060    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014484    8.140058   14.195352    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295036    5.895419   14.215348    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577125    8.145725   14.186854    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577341    6.640060   16.276075    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288305    8.847382   16.304765    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009717    6.633474   16.311849    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299154    1.462321   14.206706    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577962    3.686768   14.192464    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161590    4.426375   16.258392    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565831    2.199801   16.384304    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156817    5.918054   14.187439    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442239    8.139703   14.183070    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719187    8.868427   16.272109    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433964    6.646300   16.300916    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146791    8.866209   16.263785    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321011    1.752839   19.733934    ( 0.0000,  0.0000,  0.0000)
  49 H      6.852793    2.796924   17.681078    ( 0.0000,  0.0000,  0.0000)
  50 H      6.578459    2.440175   20.036673    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016001    4.599661   19.659438    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176627    4.532768   18.566651    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742791    3.900841   19.685372    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368318    4.809828   18.540057    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725049    1.509384   20.170895    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674328    3.095514   20.190903    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357269    6.108220   19.669066    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361132    7.009277   18.558531    ( 0.0000,  0.0000,  0.0000)
  59 H      6.127678    6.805726   20.106313    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027906    8.976597   19.647606    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196273    8.931971   18.560889    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817438    8.375696   19.698054    ( 0.0000,  0.0000,  0.0000)
  63 H      1.347771    9.298868   18.548886    ( 0.0000,  0.0000,  0.0000)
  64 H      4.675282    5.902008   20.076746    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634946    7.618614   20.081009    ( 0.0000,  0.0000,  0.0000)
  66 O      7.524902    2.603064   19.628408    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032447    4.585387   19.561178    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371228    0.302557   19.551172    ( 0.0000,  0.0000,  0.0000)
  69 O      5.142064    2.310137   20.601947    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501954    6.962834   19.559207    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045819    8.897786   19.555817    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320836    4.754225   19.543769    ( 0.0000,  0.0000,  0.0000)
  73 O      5.131053    6.765075   20.460339    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:09  -4.37   +inf  -269.873195    3             
iter:   2  02:25:15  -5.68  -3.66  -269.872390    3             
iter:   3  02:26:22  -5.67  -3.75  -269.871941    3             
iter:   4  02:27:28  -5.36  -3.75  -269.871578    3             
iter:   5  02:28:34  -5.91  -3.87  -269.871349    2             
iter:   6  02:29:40  -6.15  -4.10  -269.871259    3             
iter:   7  02:30:47  -6.31  -4.35  -269.871166    2             
iter:   8  02:31:53  -6.97  -4.32  -269.871131    2             
iter:   9  02:32:59  -6.67  -4.44  -269.871163    2             
iter:  10  02:34:05  -7.97  -4.74  -269.871151    2             

Converged after 10 iterations.

Dipole moment: (45.648863, -6.882598, 0.082475) |e|*Ang

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

Kinetic:       -613.479462
Potential:     +459.524576
External:        +0.000000
XC:            -126.607962
Entropy (-ST):   -0.522695
Local:          +10.953044
--------------------------
Free energy:   -270.132499
Extrapolated:  -269.871151

Fermi level: -2.25786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52625    0.23402
  0   296     -2.48708    0.22706
  0   297     -2.34067    0.17399
  0   298     -2.01208    0.01972

  1   295     -2.58357    0.24073
  1   296     -2.54752    0.23692
  1   297     -2.44316    0.21612
  1   298     -2.35251    0.18010



Forces in eV/Ang:
  0 Cu    0.00395   -0.00880    0.03384
  1 Cu   -0.00311   -0.00188    0.05287
  2 Cu    0.00344   -0.00308    0.04161
  3 Cu   -0.00097    0.00234    0.03679
  4 Cu    0.00470   -0.01047   -0.02080
  5 Cu   -0.01880    0.02236    0.06706
  6 Cu   -0.01975   -0.02324   -0.01856
  7 Cu   -0.00178   -0.01257   -0.02460
  8 Cu    0.00123    0.00721    0.00295
  9 Cu    0.00476    0.00225   -0.01338
 10 Cu    0.01707    0.00774    0.00093
 11 Cu    0.01122   -0.00342    0.01913
 12 Cu    0.04439   -0.06440    0.09662
 13 Cu    0.03234   -0.01359    0.04495
 14 Cu    0.01455   -0.00111   -0.02170
 15 Cu    0.04378    0.00256   -0.01526
 16 Cu   -0.00380    0.00374    0.05110
 17 Cu    0.00825   -0.00070    0.04079
 18 Cu    0.00395    0.00876    0.02903
 19 Cu   -0.01432    0.00193    0.04259
 20 Cu   -0.01539   -0.04638    0.00839
 21 Cu    0.00271   -0.01240   -0.01182
 22 Cu   -0.02005   -0.00038   -0.04451
 23 Cu    0.00171   -0.00011   -0.00889
 24 Cu    0.00332   -0.00605   -0.00932
 25 Cu    0.00157   -0.02483    0.01936
 26 Cu   -0.00204   -0.00401   -0.01352
 27 Cu    0.00622   -0.00983   -0.01787
 28 Cu   -0.00036   -0.02757   -0.02539
 29 Cu    0.01202   -0.02617   -0.01514
 30 Cu   -0.00526   -0.00058    0.05077
 31 Cu    0.00470   -0.00037    0.04308
 32 Cu    0.00664    0.00391   -0.04046
 33 Cu   -0.00352   -0.03043   -0.06091
 34 Cu   -0.00571    0.00018    0.00079
 35 Cu   -0.00150    0.00689   -0.00111
 36 Cu    0.03151    0.01022   -0.02954
 37 Cu    0.13693   -0.10835   -0.19583
 38 Cu    0.00265    0.00352    0.04316
 39 Cu    0.00796    0.00463    0.05274
 40 Cu   -0.01025   -0.00563   -0.04837
 41 Cu    0.00752   -0.01261   -0.04649
 42 Cu    0.00277   -0.00253   -0.02245
 43 Cu    0.00013    0.00334   -0.00714
 44 Cu    0.00311    0.00699   -0.01365
 45 Cu    0.01013   -0.01067   -0.02328
 46 Cu    0.00770    0.00739   -0.02244
 47 Cu    0.01235   -0.01898   -0.02341
 48 H     0.07092   -0.05087    0.06587
 49 H    -0.40145    0.31199   -0.63059
 50 H     0.31341    0.14745    0.01959
 51 H    -0.02303    0.01494    0.01183
 52 H    -0.00954    0.02728    0.00483
 53 H    -0.11275   -0.11260    0.01279
 54 H    -0.03386   -0.04761    0.00795
 55 H    -0.01942    0.02035    0.13047
 56 H    -0.01857   -0.03782    0.12818
 57 H     0.02504   -0.02327    0.00288
 58 H     0.01703   -0.00137    0.01333
 59 H    -0.02806    0.00243    0.03625
 60 H    -0.00838   -0.03395    0.00429
 61 H    -0.00473   -0.02874   -0.00285
 62 H     0.01217   -0.02855    0.00674
 63 H    -0.01323    0.00767    0.01495
 64 H    -0.01947   -0.00562    0.00246
 65 H    -0.01744    0.00326   -0.00186
 66 O    -0.05955    0.03710    0.13032
 67 O     0.00441    0.05709    0.00529
 68 O     0.01177   -0.01915   -0.00002
 69 O    -0.04852   -0.02219    0.17783
 70 O     0.01588    0.00799    0.00281
 71 O    -0.01345   -0.03195    0.00429
 72 O     0.02194    0.03878    0.01404
 73 O    -0.02291    0.00466    0.01456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.138953    1.476308   14.217852    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438445    3.684096   14.185412    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740993    1.472550   14.206641    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018920    3.685308   14.206744    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301967    4.381660   16.389714    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020043    2.189373   16.361808    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713461    4.421588   16.268446    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444985    2.187653   16.291239    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728739    5.921175   14.194810    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014676    8.139648   14.195256    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295162    5.894227   14.216232    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577036    8.145532   14.186593    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577396    6.639428   16.275724    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288403    8.846688   16.304416    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010312    6.632029   16.311659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299405    1.462436   14.207581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577835    3.686454   14.192937    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162325    4.426028   16.258155    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.569643    2.196784   16.382387    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156758    5.917822   14.187396    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442271    8.139817   14.182753    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719478    8.867859   16.271559    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434199    6.645967   16.300473    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146914    8.865844   16.263175    ( 0.0000,  0.0000,  0.0000)
  48 H      0.318319    1.751815   19.731487    ( 0.0000,  0.0000,  0.0000)
  49 H      6.861385    2.797969   17.673896    ( 0.0000,  0.0000,  0.0000)
  50 H      6.579406    2.443612   20.039128    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015890    4.599361   19.659345    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176280    4.531986   18.566093    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738832    3.902132   19.685079    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367250    4.810283   18.540671    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723461    1.508276   20.172159    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673506    3.093991   20.192321    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357540    6.110188   19.668957    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361621    7.011552   18.558437    ( 0.0000,  0.0000,  0.0000)
  59 H      6.126932    6.806375   20.106468    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027417    8.976115   19.647748    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195536    8.930418   18.560321    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818156    8.377919   19.697895    ( 0.0000,  0.0000,  0.0000)
  63 H      1.348426    9.300591   18.548592    ( 0.0000,  0.0000,  0.0000)
  64 H      4.675443    5.901411   20.076195    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634061    7.618185   20.080366    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526138    2.608127   19.626364    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032496    4.586194   19.560772    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370188    0.305920   19.551040    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138983    2.308366   20.607211    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502565    6.964986   19.558974    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045309    8.895699   19.555585    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319694    4.755416   19.543811    ( 0.0000,  0.0000,  0.0000)
  73 O      5.130583    6.764806   20.460179    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:51  -4.25   +inf  -269.879415    3             
iter:   2  02:36:57  -5.59  -3.59  -269.877705    3             
iter:   3  02:38:03  -5.18  -3.74  -269.876781    3             
iter:   4  02:39:09  -6.01  -3.82  -269.876622    3             
iter:   5  02:40:16  -5.84  -3.92  -269.876563    3             
iter:   6  02:41:22  -6.18  -4.02  -269.876448    3             
iter:   7  02:42:28  -6.19  -4.26  -269.876377    2             
iter:   8  02:43:34  -7.19  -4.32  -269.876344    2             
iter:   9  02:44:41  -6.57  -4.36  -269.876335    2             
iter:  10  02:45:47  -7.34  -4.60  -269.876311    2             
iter:  11  02:46:53  -7.43  -4.75  -269.876343    2             

Converged after 11 iterations.

Dipole moment: (45.535818, -6.507688, 0.079389) |e|*Ang

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

Kinetic:       -613.829849
Potential:     +459.784891
External:        +0.000000
XC:            -126.526457
Entropy (-ST):   -0.522657
Local:          +10.956400
--------------------------
Free energy:   -270.137672
Extrapolated:  -269.876343

Fermi level: -2.25965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52789    0.23400
  0   296     -2.48885    0.22705
  0   297     -2.34220    0.17385
  0   298     -2.01377    0.01970

  1   295     -2.58565    0.24076
  1   296     -2.54948    0.23694
  1   297     -2.44485    0.21609
  1   298     -2.35456    0.18024



Forces in eV/Ang:
  0 Cu    0.00381   -0.00863    0.03553
  1 Cu   -0.00284   -0.00192    0.05491
  2 Cu    0.00342   -0.00274    0.04359
  3 Cu   -0.00133    0.00222    0.03891
  4 Cu    0.00573   -0.01025   -0.01771
  5 Cu   -0.01973    0.02355    0.06904
  6 Cu   -0.01995   -0.02357   -0.01529
  7 Cu   -0.00080   -0.01209   -0.02193
  8 Cu    0.00839    0.00296   -0.00742
  9 Cu    0.00631    0.00211   -0.01239
 10 Cu    0.01531    0.00659   -0.00042
 11 Cu    0.00961   -0.00387    0.01575
 12 Cu    0.04607   -0.06869    0.08960
 13 Cu    0.03615   -0.01330    0.03958
 14 Cu    0.01494   -0.00187   -0.01686
 15 Cu    0.04584    0.00129   -0.01113
 16 Cu   -0.00363    0.00353    0.05318
 17 Cu    0.00821   -0.00064    0.04262
 18 Cu    0.00384    0.00867    0.03079
 19 Cu   -0.01418    0.00200    0.04432
 20 Cu   -0.01506   -0.04740    0.00994
 21 Cu    0.00355   -0.01376   -0.00854
 22 Cu   -0.02033   -0.00097   -0.04247
 23 Cu    0.00172   -0.00071   -0.00800
 24 Cu    0.00326   -0.00584   -0.00894
 25 Cu    0.00162   -0.02216    0.01668
 26 Cu   -0.00150   -0.00444   -0.01279
 27 Cu    0.00754   -0.00944   -0.01329
 28 Cu   -0.00033   -0.02839   -0.02169
 29 Cu    0.01143   -0.02391   -0.01146
 30 Cu   -0.00512   -0.00043    0.05272
 31 Cu    0.00480   -0.00039    0.04522
 32 Cu    0.00689    0.00484   -0.03767
 33 Cu   -0.00402   -0.03125   -0.05898
 34 Cu   -0.00828   -0.00247   -0.00342
 35 Cu   -0.00027    0.00860   -0.00324
 36 Cu    0.03084    0.00745   -0.02511
 37 Cu    0.13671   -0.10965   -0.21648
 38 Cu    0.00261    0.00329    0.04522
 39 Cu    0.00787    0.00464    0.05438
 40 Cu   -0.01041   -0.00562   -0.04782
 41 Cu    0.00736   -0.01245   -0.04620
 42 Cu    0.00221   -0.00282   -0.02244
 43 Cu    0.00068    0.00337   -0.00716
 44 Cu    0.00306    0.00717   -0.01285
 45 Cu    0.01066   -0.01179   -0.01845
 46 Cu    0.00844    0.00758   -0.02026
 47 Cu    0.01568   -0.02398   -0.01845
 48 H     0.03886    0.06383    0.04876
 49 H    -0.41954    0.33101   -0.59037
 50 H     0.36591    0.17186   -0.01786
 51 H    -0.01870    0.01768    0.01181
 52 H    -0.00956    0.02969    0.01131
 53 H    -0.08727   -0.09927    0.01266
 54 H    -0.03135   -0.04330   -0.01000
 55 H    -0.00504    0.03277    0.14362
 56 H    -0.00663   -0.05350    0.14517
 57 H     0.02856   -0.02695    0.00050
 58 H     0.01719   -0.00316    0.01269
 59 H    -0.02718    0.00197    0.03631
 60 H    -0.00104   -0.03245    0.00375
 61 H    -0.00623   -0.02918    0.00720
 62 H     0.00693   -0.03205    0.00736
 63 H    -0.01367    0.00940    0.01188
 64 H    -0.02039   -0.00451    0.00233
 65 H    -0.01733    0.00149   -0.00012
 66 O    -0.10376   -0.11428    0.18810
 67 O    -0.00120    0.04568   -0.00014
 68 O     0.01546   -0.01176   -0.00171
 69 O    -0.05401   -0.00702    0.11469
 70 O     0.01035    0.00448    0.00454
 71 O    -0.02007   -0.01892   -0.00837
 72 O     0.01161    0.02449    0.03228
 73 O    -0.02205    0.00592    0.01357

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu  HHCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H        H    |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.138621    1.476638   14.218730    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438451    3.683886   14.185098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741532    1.472620   14.206773    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019705    3.684830   14.208307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303768    4.379509   16.393825    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020442    2.187980   16.363262    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714533    4.420876   16.268024    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446537    2.187344   16.291046    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728779    5.920890   14.194517    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014911    8.139152   14.195130    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295309    5.892884   14.217189    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576934    8.145274   14.186269    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577526    6.638701   16.275343    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288505    8.845824   16.304032    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010990    6.630388   16.311447    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299630    1.462522   14.208542    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577700    3.686145   14.193478    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163213    4.425595   16.257912    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574296    2.193053   16.379275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156708    5.917553   14.187332    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442312    8.139969   14.182375    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719832    8.867108   16.270934    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434505    6.645592   16.299921    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147160    8.865243   16.262520    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315255    1.751674   19.728258    ( 0.0000,  0.0000,  0.0000)
  49 H      6.871113    2.799649   17.666127    ( 0.0000,  0.0000,  0.0000)
  50 H      6.582497    2.448472   20.040797    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015697    4.599093   19.659281    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175845    4.531189   18.565505    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734201    3.903264   19.684803    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365946    4.810800   18.541080    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721846    1.507264   20.174091    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672578    3.091954   20.194434    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358013    6.112324   19.668792    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362253    7.014184   18.558360    ( 0.0000,  0.0000,  0.0000)
  59 H      6.126050    6.807137   20.106726    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026914    8.975548   19.647917    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194640    8.928512   18.559723    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818931    8.380554   19.697772    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349165    9.302732   18.548240    ( 0.0000,  0.0000,  0.0000)
  64 H      4.675560    5.900731   20.075551    ( 0.0000,  0.0000,  0.0000)
  65 H      4.632983    7.617637   20.079648    ( 0.0000,  0.0000,  0.0000)
  66 O      7.525117    2.612158   19.625313    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032590    4.587001   19.560293    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368972    0.310116   19.550822    ( 0.0000,  0.0000,  0.0000)
  69 O      5.135631    2.306434   20.612507    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503155    6.967546   19.558740    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044540    8.893475   19.555231    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318704    4.757476   19.544145    ( 0.0000,  0.0000,  0.0000)
  73 O      5.129974    6.764536   20.460034    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:39  -4.18   +inf  -269.885895    3             
iter:   2  02:49:45  -5.22  -3.47  -269.884430    3             
iter:   3  02:50:51  -5.72  -3.60  -269.883308    3             
iter:   4  02:51:57  -5.14  -3.72  -269.882897    3             
iter:   5  02:53:04  -5.86  -3.90  -269.882719    3             
iter:   6  02:54:10  -6.05  -4.04  -269.882739    3             
iter:   7  02:55:16  -6.09  -4.25  -269.882566    2             
iter:   8  02:56:23  -6.81  -4.32  -269.882530    2             
iter:   9  02:57:29  -6.49  -4.42  -269.882564    2             
iter:  10  02:58:35  -7.87  -4.68  -269.882545    2             

Converged after 10 iterations.

Dipole moment: (45.422720, -6.062952, 0.076820) |e|*Ang

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

Kinetic:       -613.779803
Potential:     +459.710718
External:        +0.000000
XC:            -126.514296
Entropy (-ST):   -0.522697
Local:          +10.962184
--------------------------
Free energy:   -270.143894
Extrapolated:  -269.882545

Fermi level: -2.26202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53015    0.23398
  0   296     -2.49120    0.22705
  0   297     -2.34431    0.17371
  0   298     -2.01587    0.01965

  1   295     -2.58830    0.24078
  1   296     -2.55200    0.23696
  1   297     -2.44688    0.21599
  1   298     -2.35712    0.18033



Forces in eV/Ang:
  0 Cu    0.00387   -0.00838    0.03437
  1 Cu   -0.00260   -0.00185    0.05425
  2 Cu    0.00352   -0.00236    0.04246
  3 Cu   -0.00133    0.00212    0.03802
  4 Cu    0.00746   -0.00966   -0.01640
  5 Cu   -0.02000    0.02465    0.06885
  6 Cu   -0.02097   -0.02356   -0.01403
  7 Cu    0.00015   -0.01180   -0.02136
  8 Cu    0.01659   -0.00182   -0.02070
  9 Cu    0.00852    0.00341   -0.01277
 10 Cu    0.01452    0.00504   -0.00383
 11 Cu    0.00757   -0.00298    0.01024
 12 Cu    0.04663   -0.07335    0.07794
 13 Cu    0.04100   -0.01207    0.03113
 14 Cu    0.01528   -0.00107   -0.01816
 15 Cu    0.04954   -0.00011   -0.01231
 16 Cu   -0.00375    0.00326    0.05250
 17 Cu    0.00781   -0.00075    0.04167
 18 Cu    0.00395    0.00861    0.02981
 19 Cu   -0.01398    0.00196    0.04347
 20 Cu   -0.01536   -0.04886    0.00994
 21 Cu    0.00434   -0.01505   -0.00673
 22 Cu   -0.02117   -0.00132   -0.04230
 23 Cu    0.00247   -0.00071   -0.00765
 24 Cu    0.00245   -0.00692   -0.00976
 25 Cu    0.00082   -0.01884    0.01304
 26 Cu   -0.00151   -0.00615   -0.01334
 27 Cu    0.00845   -0.00962   -0.01484
 28 Cu   -0.00138   -0.03056   -0.02257
 29 Cu    0.01060   -0.02169   -0.01394
 30 Cu   -0.00531   -0.00029    0.05171
 31 Cu    0.00456   -0.00036    0.04411
 32 Cu    0.00658    0.00548   -0.03764
 33 Cu   -0.00425   -0.03168   -0.05997
 34 Cu   -0.01228   -0.00568   -0.01116
 35 Cu    0.00058    0.01209   -0.00845
 36 Cu    0.03118    0.00697   -0.02637
 37 Cu    0.12645   -0.10455   -0.23189
 38 Cu    0.00264    0.00301    0.04422
 39 Cu    0.00809    0.00448    0.05330
 40 Cu   -0.01052   -0.00587   -0.04941
 41 Cu    0.00784   -0.01258   -0.04792
 42 Cu    0.00221   -0.00302   -0.02423
 43 Cu    0.00147    0.00377   -0.00781
 44 Cu    0.00447    0.00535   -0.01355
 45 Cu    0.01181   -0.01378   -0.01980
 46 Cu    0.00984    0.00680   -0.02354
 47 Cu    0.01990   -0.03114   -0.01870
 48 H     0.01260    0.14352    0.03955
 49 H    -0.43466    0.34982   -0.55771
 50 H     0.31152    0.16399   -0.00255
 51 H    -0.00820    0.02093    0.01127
 52 H    -0.00916    0.03127    0.01622
 53 H    -0.04452   -0.05253    0.01065
 54 H    -0.02805   -0.03665   -0.01447
 55 H     0.00057    0.03300    0.14934
 56 H    -0.00561   -0.05798    0.15500
 57 H     0.02758   -0.02232   -0.00197
 58 H     0.01670   -0.00326    0.01074
 59 H    -0.02737    0.00196    0.03659
 60 H     0.00143   -0.02964    0.00303
 61 H    -0.00830   -0.02960    0.01508
 62 H     0.00482   -0.02706    0.00695
 63 H    -0.01352    0.01156    0.00607
 64 H    -0.02109   -0.00357    0.00246
 65 H    -0.01781    0.00111    0.00153
 66 O    -0.01985   -0.18447    0.18201
 67 O    -0.01364    0.03479    0.00023
 68 O     0.01317   -0.00786    0.00338
 69 O    -0.05128    0.00898    0.07139
 70 O     0.01257   -0.00580    0.01156
 71 O    -0.01988   -0.00892   -0.01479
 72 O    -0.02775   -0.02717    0.03957
 73 O    -0.01807    0.00487    0.01313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.138497    1.476897   14.219349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438541    3.683682   14.184711    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742112    1.472666   14.206801    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020580    3.684278   14.209995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305906    4.376903   16.398237    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021025    2.186380   16.364671    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715809    4.420071   16.267538    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448468    2.186976   16.290857    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728840    5.920561   14.194169    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015191    8.138551   14.194955    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295474    5.891410   14.218179    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576816    8.144927   14.185859    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577756    6.637875   16.274897    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288601    8.844751   16.303589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011753    6.628562   16.311169    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299784    1.462545   14.209528    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577566    3.685882   14.194049    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164280    4.425062   16.257644    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579785    2.188568   16.374595    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156677    5.917247   14.187233    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442378    8.140154   14.181913    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720269    8.866127   16.270190    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434907    6.645166   16.299192    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147594    8.864297   16.261803    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311454    1.753487   19.723966    ( 0.0000,  0.0000,  0.0000)
  49 H      6.882010    2.802183   17.657917    ( 0.0000,  0.0000,  0.0000)
  50 H      6.587616    2.454960   20.041600    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015529    4.598924   19.659256    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175308    4.530432   18.564951    ( 0.0000,  0.0000,  0.0000)
  53 H      0.729262    3.904741   19.684520    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364399    4.811442   18.541187    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720279    1.506405   20.176932    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671555    3.089229   20.197541    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358720    6.114681   19.668537    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363055    7.017201   18.558289    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124989    6.808029   20.107134    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026422    8.974910   19.648110    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193535    8.926182   18.559193    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819748    8.383731   19.697704    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349988    9.305386   18.547753    ( 0.0000,  0.0000,  0.0000)
  64 H      4.675596    5.899968   20.074809    ( 0.0000,  0.0000,  0.0000)
  65 H      4.631667    7.616954   20.078869    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522500    2.614162   19.625360    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032590    4.587728   19.559737    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367499    0.315350   19.550564    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131972    2.304504   20.617480    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503758    6.970445   19.558592    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043459    8.891198   19.554659    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317428    4.759942   19.544910    ( 0.0000,  0.0000,  0.0000)
  73 O      5.129236    6.764259   20.459912    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:02:30  -4.02   +inf  -269.897129    3             
iter:   2  03:03:37  -4.82  -3.35  -269.893545    2             
iter:   3  03:04:43  -5.49  -3.40  -269.891075    2             
iter:   4  03:05:49  -4.82  -3.69  -269.890530    2             
iter:   5  03:06:56  -5.60  -3.85  -269.889822    2             
iter:   6  03:08:02  -5.84  -4.07  -269.889909    2             
iter:   7  03:09:08  -6.04  -4.22  -269.889865    2             
iter:   8  03:10:14  -7.03  -4.38  -269.889815    2             
iter:   9  03:11:21  -6.84  -4.52  -269.889752    2             
iter:  10  03:12:27  -7.14  -4.63  -269.889744    2             
iter:  11  03:13:33  -7.44  -4.75  -269.889740    2             

Converged after 11 iterations.

Dipole moment: (45.300896, -5.537943, 0.071844) |e|*Ang

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

Kinetic:       -613.503259
Potential:     +459.486649
External:        +0.000000
XC:            -126.581500
Entropy (-ST):   -0.522652
Local:          +10.969697
--------------------------
Free energy:   -270.151066
Extrapolated:  -269.889740

Fermi level: -2.26590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53376    0.23394
  0   296     -2.49502    0.22703
  0   297     -2.34789    0.17355
  0   298     -2.01952    0.01961

  1   295     -2.59254    0.24081
  1   296     -2.55605    0.23698
  1   297     -2.45042    0.21589
  1   298     -2.36129    0.18047



Forces in eV/Ang:
  0 Cu    0.00380   -0.00907    0.03378
  1 Cu   -0.00243   -0.00191    0.05420
  2 Cu    0.00370   -0.00259    0.04254
  3 Cu   -0.00163    0.00212    0.03821
  4 Cu    0.00864   -0.00904   -0.01382
  5 Cu   -0.02111    0.02527    0.06968
  6 Cu   -0.02094   -0.02389   -0.01058
  7 Cu    0.00153   -0.01194   -0.01933
  8 Cu    0.02425   -0.00707   -0.03316
  9 Cu    0.00850    0.00296   -0.01239
 10 Cu    0.01211    0.00331   -0.00620
 11 Cu    0.00653   -0.00300    0.00480
 12 Cu    0.04945   -0.08057    0.07098
 13 Cu    0.04643   -0.01211    0.02615
 14 Cu    0.01460   -0.00313   -0.01436
 15 Cu    0.05012   -0.00250   -0.00932
 16 Cu   -0.00378    0.00368    0.05261
 17 Cu    0.00775   -0.00073    0.04148
 18 Cu    0.00376    0.00925    0.02942
 19 Cu   -0.01417    0.00195    0.04328
 20 Cu   -0.01499   -0.05026    0.01072
 21 Cu    0.00521   -0.01618   -0.00399
 22 Cu   -0.02132   -0.00156   -0.04081
 23 Cu    0.00225   -0.00113   -0.00849
 24 Cu    0.00233   -0.00672   -0.01147
 25 Cu    0.00169   -0.01595    0.00904
 26 Cu    0.00003   -0.00583   -0.01335
 27 Cu    0.01001   -0.00982   -0.01177
 28 Cu    0.00050   -0.02995   -0.01943
 29 Cu    0.01105   -0.01987   -0.01216
 30 Cu   -0.00544   -0.00081    0.05176
 31 Cu    0.00469   -0.00034    0.04425
 32 Cu    0.00678    0.00615   -0.03485
 33 Cu   -0.00493   -0.03227   -0.05829
 34 Cu   -0.01312   -0.00886   -0.01847
 35 Cu    0.00306    0.01337   -0.01351
 36 Cu    0.03118    0.00294   -0.02253
 37 Cu    0.11341   -0.09634   -0.23473
 38 Cu    0.00285    0.00347    0.04428
 39 Cu    0.00837    0.00435    0.05278
 40 Cu   -0.01052   -0.00593   -0.04974
 41 Cu    0.00753   -0.01270   -0.04889
 42 Cu    0.00153   -0.00289   -0.02531
 43 Cu    0.00178    0.00364   -0.00885
 44 Cu    0.00396    0.00481   -0.01435
 45 Cu    0.01215   -0.01299   -0.01674
 46 Cu    0.00969    0.00558   -0.02269
 47 Cu    0.02293   -0.03448   -0.01496
 48 H     0.03384    0.11277    0.05122
 49 H    -0.44676    0.36666   -0.53446
 50 H     0.15397    0.11671    0.06226
 51 H     0.00255    0.02450    0.01035
 52 H    -0.00850    0.03261    0.01887
 53 H     0.00372    0.00122    0.00924
 54 H    -0.02463   -0.03018    0.00602
 55 H    -0.00466    0.01627    0.14058
 56 H    -0.02449   -0.03495    0.14612
 57 H     0.02218   -0.01299   -0.00425
 58 H     0.01590   -0.00394    0.01247
 59 H    -0.02609    0.00192    0.03585
 60 H    -0.00522   -0.02479    0.00130
 61 H    -0.00994   -0.02795    0.01540
 62 H     0.00765   -0.01282    0.00444
 63 H    -0.01333    0.01197    0.00380
 64 H    -0.02110   -0.00172    0.00335
 65 H    -0.01798    0.00209    0.00349
 66 O     0.14004   -0.09462    0.09285
 67 O    -0.02590    0.02832    0.00237
 68 O     0.01233   -0.01706    0.00298
 69 O    -0.01841    0.01551    0.06545
 70 O     0.01629   -0.02209    0.01411
 71 O    -0.00956   -0.00207   -0.01262
 72 O    -0.07058   -0.09080    0.01755
 73 O    -0.01849    0.00151    0.01246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.138730    1.477005   14.219475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438730    3.683483   14.184235    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742699    1.472662   14.206658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021549    3.683640   14.211741    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308471    4.373688   16.402849    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021896    2.184547   16.365929    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717311    4.419137   16.267014    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450844    2.186515   16.290712    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728923    5.920182   14.193735    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015528    8.137838   14.194687    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295676    5.889828   14.219134    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576704    8.144485   14.185338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578138    6.636941   16.274399    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288721    8.843452   16.303111    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012622    6.626565   16.310817    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299848    1.462457   14.210448    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577470    3.685692   14.194595    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165559    4.424355   16.257392    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586072    2.183300   16.367921    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156678    5.916894   14.187068    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442457    8.140383   14.181331    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720802    8.864885   16.269329    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435421    6.644676   16.298239    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148292    8.862903   16.261056    ( 0.0000,  0.0000,  0.0000)
  48 H      0.307084    1.757226   19.718503    ( 0.0000,  0.0000,  0.0000)
  49 H      6.894143    2.805876   17.649339    ( 0.0000,  0.0000,  0.0000)
  50 H      6.593036    2.462815   20.042161    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015549    4.598963   19.659278    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174649    4.529805   18.564493    ( 0.0000,  0.0000,  0.0000)
  53 H      0.724654    3.907434   19.684208    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362599    4.812299   18.541218    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718728    1.505547   20.180857    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670160    3.085953   20.201839    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359644    6.117406   19.668146    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364062    7.020636   18.558263    ( 0.0000,  0.0000,  0.0000)
  59 H      6.123700    6.809070   20.107751    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025840    8.974253   19.648309    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192148    8.923351   18.558763    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820657    8.387783   19.697691    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350892    9.308671   18.547069    ( 0.0000,  0.0000,  0.0000)
  64 H      4.675505    5.899138   20.073973    ( 0.0000,  0.0000,  0.0000)
  65 H      4.630049    7.616134   20.078056    ( 0.0000,  0.0000,  0.0000)
  66 O      7.520454    2.615000   19.625444    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032288    4.588324   19.559124    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365676    0.321735   19.550246    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128408    2.302684   20.622169    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504445    6.973487   19.558599    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042130    8.888955   19.553849    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315155    4.761935   19.545879    ( 0.0000,  0.0000,  0.0000)
  73 O      5.128313    6.763934   20.459827    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:15:19  -3.96   +inf  -269.904471    3             
iter:   2  03:16:25  -4.64  -3.25  -269.901150    3             
iter:   3  03:17:31  -5.38  -3.32  -269.897538    2             
iter:   4  03:18:38  -4.85  -3.63  -269.896701    3             
iter:   5  03:19:44  -5.66  -3.83  -269.896070    3             
iter:   6  03:20:50  -5.79  -3.99  -269.896155    2             
iter:   7  03:21:56  -6.11  -4.18  -269.896155    3             
iter:   8  03:23:03  -6.73  -4.38  -269.896064    2             
iter:   9  03:24:09  -7.17  -4.48  -269.896008    2             
iter:  10  03:25:15  -7.35  -4.61  -269.895991    2             
iter:  11  03:26:22  -6.95  -4.63  -269.895964    2             
iter:  12  03:27:28  -8.10  -4.81  -269.895965    2             

Converged after 12 iterations.

Dipole moment: (45.143275, -4.928626, 0.067461) |e|*Ang

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

Kinetic:       -612.956699
Potential:     +459.074495
External:        +0.000000
XC:            -126.723761
Entropy (-ST):   -0.522631
Local:          +10.971315
--------------------------
Free energy:   -270.157281
Extrapolated:  -269.895965

Fermi level: -2.26929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53677    0.23388
  0   296     -2.49834    0.22702
  0   297     -2.35097    0.17339
  0   298     -2.02262    0.01956

  1   295     -2.59636    0.24085
  1   296     -2.55956    0.23699
  1   297     -2.45346    0.21579
  1   298     -2.36498    0.18062



Forces in eV/Ang:
  0 Cu    0.00378   -0.00883    0.03367
  1 Cu   -0.00218   -0.00204    0.05448
  2 Cu    0.00381   -0.00214    0.04248
  3 Cu   -0.00175    0.00188    0.03842
  4 Cu    0.01060   -0.00842   -0.01211
  5 Cu   -0.02120    0.02597    0.06826
  6 Cu   -0.02163   -0.02412   -0.00817
  7 Cu    0.00281   -0.01178   -0.01831
  8 Cu    0.03217   -0.01279   -0.04476
  9 Cu    0.00991    0.00309   -0.01037
 10 Cu    0.01141    0.00166   -0.00668
 11 Cu    0.00419   -0.00235   -0.00042
 12 Cu    0.05219   -0.08557    0.06305
 13 Cu    0.04918   -0.01158    0.01844
 14 Cu    0.01425   -0.00289   -0.01114
 15 Cu    0.05340   -0.00488   -0.00878
 16 Cu   -0.00381    0.00339    0.05286
 17 Cu    0.00746   -0.00064    0.04157
 18 Cu    0.00376    0.00918    0.02933
 19 Cu   -0.01407    0.00202    0.04335
 20 Cu   -0.01501   -0.05173    0.01090
 21 Cu    0.00617   -0.01783   -0.00155
 22 Cu   -0.02194   -0.00214   -0.04003
 23 Cu    0.00288   -0.00153   -0.00721
 24 Cu    0.00161   -0.00714   -0.01118
 25 Cu    0.00151   -0.01237    0.00696
 26 Cu    0.00090   -0.00605   -0.01133
 27 Cu    0.01072   -0.01146   -0.00915
 28 Cu    0.00124   -0.03302   -0.01815
 29 Cu    0.01120   -0.01917   -0.00961
 30 Cu   -0.00556   -0.00060    0.05183
 31 Cu    0.00455   -0.00042    0.04431
 32 Cu    0.00619    0.00677   -0.03423
 33 Cu   -0.00544   -0.03238   -0.05870
 34 Cu   -0.01509   -0.01305   -0.02723
 35 Cu    0.00561    0.01505   -0.01987
 36 Cu    0.03204    0.00139   -0.01952
 37 Cu    0.09155   -0.07832   -0.22028
 38 Cu    0.00292    0.00319    0.04439
 39 Cu    0.00857    0.00433    0.05261
 40 Cu   -0.01054   -0.00616   -0.05091
 41 Cu    0.00767   -0.01271   -0.05032
 42 Cu    0.00121   -0.00310   -0.02691
 43 Cu    0.00252    0.00389   -0.00846
 44 Cu    0.00505    0.00220   -0.01390
 45 Cu    0.01332   -0.01335   -0.01440
 46 Cu    0.01089    0.00232   -0.02040
 47 Cu    0.02727   -0.04004   -0.01322
 48 H     0.10758   -0.03339    0.08169
 49 H    -0.45378    0.38038   -0.52165
 50 H    -0.00970    0.05222    0.13306
 51 H     0.00266    0.02716    0.01016
 52 H    -0.00758    0.03296    0.01592
 53 H     0.02521    0.01278    0.01311
 54 H    -0.02291   -0.02560    0.03858
 55 H    -0.01645   -0.01286    0.12061
 56 H    -0.05871    0.01250    0.12046
 57 H     0.01625   -0.00652   -0.00444
 58 H     0.01500   -0.00432    0.01761
 59 H    -0.02292    0.00138    0.03394
 60 H    -0.01683   -0.01826   -0.00124
 61 H    -0.01024   -0.02493    0.00357
 62 H     0.01045    0.00444    0.00195
 63 H    -0.01374    0.01239    0.00672
 64 H    -0.02025    0.00063    0.00493
 65 H    -0.01774    0.00430    0.00557
 66 O     0.22314    0.12072   -0.00457
 67 O    -0.02576    0.02552    0.01103
 68 O     0.01533   -0.03196   -0.00083
 69 O     0.03280    0.01268    0.09169
 70 O     0.02054   -0.03058    0.01127
 71 O     0.00289   -0.00249    0.00632
 72 O    -0.07097   -0.08958   -0.02376
 73 O    -0.02076   -0.00181    0.01059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.139488    1.476863   14.218856    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439055    3.683300   14.183688    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743275    1.472584   14.206309    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022579    3.682924   14.213444    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311525    4.369771   16.407467    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023115    2.182494   16.366863    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719043    4.418085   16.266477    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453741    2.185931   16.290620    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729040    5.919752   14.193215    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015923    8.137008   14.194311    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295920    5.888205   14.219992    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576615    8.143945   14.184719    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578707    6.635887   16.273865    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288878    8.841870   16.302604    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013605    6.624425   16.310405    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299780    1.462184   14.211155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577460    3.685618   14.195016    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167081    4.423442   16.257201    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592853    2.177476   16.359164    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156726    5.916499   14.186829    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442564    8.140635   14.180617    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721454    8.863363   16.268352    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436077    6.644080   16.297054    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149350    8.860942   16.260300    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303410    1.760567   19.712238    ( 0.0000,  0.0000,  0.0000)
  49 H      6.907432    2.810974   17.640313    ( 0.0000,  0.0000,  0.0000)
  50 H      6.596119    2.471164   20.043544    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015786    4.599328   19.659370    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173862    4.529411   18.564112    ( 0.0000,  0.0000,  0.0000)
  53 H      0.720797    3.911692   19.683930    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360543    4.813431   18.541723    ( 0.0000,  0.0000,  0.0000)
  55 H      4.717033    1.504259   20.185806    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667787    3.082828   20.207191    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360726    6.120605   19.667610    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365294    7.024468   18.558396    ( 0.0000,  0.0000,  0.0000)
  59 H      6.122177    6.810261   20.108619    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024950    8.973684   19.648472    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190436    8.920005   18.558257    ( 0.0000,  0.0000,  0.0000)
  62 H      0.821704    8.393109   19.697726    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351844    9.312660   18.546212    ( 0.0000,  0.0000,  0.0000)
  64 H      4.675246    5.898283   20.073080    ( 0.0000,  0.0000,  0.0000)
  65 H      4.628088    7.615217   20.077260    ( 0.0000,  0.0000,  0.0000)
  66 O      7.520744    2.618229   19.623922    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031646    4.588805   19.558607    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363497    0.329135   19.549792    ( 0.0000,  0.0000,  0.0000)
  69 O      5.125821    2.300960   20.627230    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505321    6.976496   19.558742    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040728    8.886749   19.553100    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311732    4.763364   19.546355    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127116    6.763512   20.459776    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:29:13  -3.94   +inf  -269.905468    3             
iter:   2  03:30:19  -5.25  -3.46  -269.903745    3             
iter:   3  03:31:26  -5.64  -3.54  -269.903228    2             
iter:   4  03:32:32  -5.05  -3.61  -269.902676    3             
iter:   5  03:33:38  -5.76  -3.85  -269.902324    3             
iter:   6  03:34:45  -5.88  -4.04  -269.902331    2             
iter:   7  03:35:51  -6.11  -4.20  -269.902316    2             
iter:   8  03:36:57  -7.00  -4.34  -269.902276    2             
iter:   9  03:38:04  -6.92  -4.49  -269.902211    2             
iter:  10  03:39:10  -6.75  -4.48  -269.902195    2             
iter:  11  03:40:16  -7.36  -4.70  -269.902189    2             
iter:  12  03:41:23  -8.26  -4.89  -269.902188    2             

Converged after 12 iterations.

Dipole moment: (44.946070, -4.230725, 0.064982) |e|*Ang

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

Kinetic:       -612.608298
Potential:     +458.823269
External:        +0.000000
XC:            -126.825013
Entropy (-ST):   -0.522550
Local:          +10.969129
--------------------------
Free energy:   -270.163463
Extrapolated:  -269.902188

Fermi level: -2.27140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53840    0.23381
  0   296     -2.50045    0.22702
  0   297     -2.35286    0.17327
  0   298     -2.02436    0.01949

  1   295     -2.59905    0.24090
  1   296     -2.56167    0.23699
  1   297     -2.45517    0.21567
  1   298     -2.36751    0.18083



Forces in eV/Ang:
  0 Cu    0.00383   -0.00912    0.03307
  1 Cu   -0.00199   -0.00191    0.05412
  2 Cu    0.00406   -0.00215    0.04207
  3 Cu   -0.00172    0.00193    0.03808
  4 Cu    0.01246   -0.00713   -0.01119
  5 Cu   -0.02081    0.02591    0.06515
  6 Cu   -0.02222   -0.02392   -0.00615
  7 Cu    0.00399   -0.01232   -0.01825
  8 Cu    0.03861   -0.01807   -0.05359
  9 Cu    0.01022    0.00306   -0.00781
 10 Cu    0.01091   -0.00036   -0.00680
 11 Cu    0.00247   -0.00095   -0.00604
 12 Cu    0.05503   -0.08875    0.05537
 13 Cu    0.05181   -0.01110    0.01175
 14 Cu    0.01354   -0.00232   -0.00743
 15 Cu    0.05311   -0.00758   -0.00919
 16 Cu   -0.00401    0.00358    0.05263
 17 Cu    0.00708   -0.00093    0.04126
 18 Cu    0.00382    0.00967    0.02892
 19 Cu   -0.01409    0.00176    0.04327
 20 Cu   -0.01524   -0.05370    0.01033
 21 Cu    0.00690   -0.01902    0.00029
 22 Cu   -0.02244   -0.00230   -0.04006
 23 Cu    0.00384   -0.00168   -0.00654
 24 Cu    0.00047   -0.00794   -0.01121
 25 Cu    0.00116   -0.00889    0.00511
 26 Cu    0.00206   -0.00580   -0.00888
 27 Cu    0.01116   -0.01457   -0.00631
 28 Cu    0.00369   -0.03494   -0.01741
 29 Cu    0.01186   -0.01952   -0.00803
 30 Cu   -0.00591   -0.00086    0.05141
 31 Cu    0.00434   -0.00019    0.04377
 32 Cu    0.00536    0.00692   -0.03423
 33 Cu   -0.00578   -0.03164   -0.05975
 34 Cu   -0.01510   -0.01684   -0.03602
 35 Cu    0.00872    0.01560   -0.02617
 36 Cu    0.03239   -0.00070   -0.01746
 37 Cu    0.06544   -0.05574   -0.19051
 38 Cu    0.00309    0.00343    0.04416
 39 Cu    0.00899    0.00395    0.05218
 40 Cu   -0.01030   -0.00694   -0.05263
 41 Cu    0.00784   -0.01343   -0.05250
 42 Cu    0.00110   -0.00290   -0.02933
 43 Cu    0.00329    0.00394   -0.00811
 44 Cu    0.00672   -0.00151   -0.01388
 45 Cu    0.01417   -0.01336   -0.01193
 46 Cu    0.01187   -0.00217   -0.01716
 47 Cu    0.03064   -0.04305   -0.01192
 48 H     0.15347   -0.12042    0.10295
 49 H    -0.45406    0.38999   -0.51529
 50 H    -0.03825    0.01599    0.13972
 51 H    -0.01449    0.02815    0.01122
 52 H    -0.00697    0.03132    0.01271
 53 H     0.00521   -0.03978    0.02282
 54 H    -0.02266   -0.02360    0.04273
 55 H    -0.01718   -0.02871    0.10671
 56 H    -0.07896    0.04549    0.10149
 57 H     0.01489   -0.01143   -0.00205
 58 H     0.01398   -0.00453    0.02302
 59 H    -0.01838   -0.00071    0.03130
 60 H    -0.02122   -0.01082   -0.00337
 61 H    -0.00970   -0.02066   -0.00710
 62 H     0.00435    0.00975    0.00201
 63 H    -0.01491    0.01453    0.00939
 64 H    -0.01867    0.00171    0.00700
 65 H    -0.01675    0.00624    0.00851
 66 O     0.16001    0.22111   -0.01461
 67 O    -0.00787    0.01979    0.01906
 68 O     0.03182   -0.03811   -0.00873
 69 O     0.06506    0.01211    0.08637
 70 O     0.01556   -0.02528    0.00615
 71 O     0.00564    0.00119    0.02403
 72 O    -0.00759   -0.00892   -0.03883
 73 O    -0.02193   -0.00214    0.00878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.140925    1.476368   14.217267    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439533    3.683146   14.183105    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743814    1.472400   14.205731    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023632    3.682158   14.214967    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315105    4.365126   16.411833    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024730    2.180256   16.367296    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720984    4.416944   16.265977    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457153    2.185189   16.290573    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729210    5.919283   14.192605    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016362    8.136060   14.193811    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296206    5.886627   14.220682    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576577    8.143320   14.184035    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579492    6.634675   16.273323    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289116    8.839977   16.302074    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014713    6.622178   16.309936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299568    1.461652   14.211464    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577602    3.685689   14.195187    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168860    4.422290   16.257105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599631    2.171501   16.348586    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156841    5.916062   14.186510    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442720    8.140857   14.179756    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722235    8.861563   16.267276    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436896    6.643310   16.295656    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150849    8.858342   16.259554    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301494    1.761697   19.705532    ( 0.0000,  0.0000,  0.0000)
  49 H      6.921860    2.817583   17.630707    ( 0.0000,  0.0000,  0.0000)
  50 H      6.596258    2.479413   20.045815    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015933    4.600117   19.659582    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172944    4.529338   18.563769    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717390    3.916631   19.683886    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358220    4.814859   18.542829    ( 0.0000,  0.0000,  0.0000)
  55 H      4.715221    1.502260   20.191781    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663991    3.080482   20.213510    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361969    6.124173   19.666977    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366760    7.028657   18.558827    ( 0.0000,  0.0000,  0.0000)
  59 H      6.120451    6.811565   20.109760    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023631    8.973361   19.648557    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188378    8.916180   18.557475    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822760    8.399917   19.697844    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352785    9.317438   18.545221    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674792    5.897433   20.072188    ( 0.0000,  0.0000,  0.0000)
  65 H      4.625762    7.614257   20.076561    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522593    2.626000   19.620523    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030980    4.589125   19.558366    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361249    0.337460   19.549024    ( 0.0000,  0.0000,  0.0000)
  69 O      5.124941    2.299359   20.632824    ( 0.0000,  0.0000,  0.0000)
  70 O      7.506325    6.979519   19.558951    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039298    8.884672   19.552764    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308277    4.765697   19.545977    ( 0.0000,  0.0000,  0.0000)
  73 O      5.125573    6.762993   20.459752    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:08  -3.75   +inf  -269.922368    3             
iter:   2  03:44:14  -4.56  -3.15  -269.916546    3             
iter:   3  03:45:21  -5.14  -3.28  -269.912260    3             
iter:   4  03:46:27  -5.15  -3.47  -269.910569    3             
iter:   5  03:47:33  -5.21  -3.68  -269.910369    3             
iter:   6  03:48:39  -5.63  -3.76  -269.910037    3             
iter:   7  03:49:46  -5.59  -4.04  -269.909900    3             
iter:   8  03:50:52  -6.44  -4.06  -269.909762    2             
iter:   9  03:51:58  -5.91  -4.12  -269.909790    2             
iter:  10  03:53:05  -6.93  -4.39  -269.909718    2             
iter:  11  03:54:11  -7.09  -4.47  -269.909754    2             
iter:  12  03:55:17  -7.61  -4.71  -269.909745    2             

Converged after 12 iterations.

Dipole moment: (44.733039, -3.455024, 0.066137) |e|*Ang

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

Kinetic:       -612.715709
Potential:     +458.904601
External:        +0.000000
XC:            -126.803031
Entropy (-ST):   -0.522428
Local:          +10.965608
--------------------------
Free energy:   -270.170958
Extrapolated:  -269.909745

Fermi level: -2.27095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53747    0.23374
  0   296     -2.50014    0.22705
  0   297     -2.35238    0.17326
  0   298     -2.02339    0.01940

  1   295     -2.59928    0.24096
  1   296     -2.56107    0.23698
  1   297     -2.45434    0.21556
  1   298     -2.36759    0.18110



Forces in eV/Ang:
  0 Cu    0.00389   -0.00909    0.03139
  1 Cu   -0.00180   -0.00202    0.05252
  2 Cu    0.00432   -0.00179    0.04072
  3 Cu   -0.00172    0.00176    0.03681
  4 Cu    0.01390   -0.00641   -0.01109
  5 Cu   -0.01972    0.02542    0.05980
  6 Cu   -0.02252   -0.02424   -0.00487
  7 Cu    0.00478   -0.01314   -0.01944
  8 Cu    0.04188   -0.02223   -0.05749
  9 Cu    0.00880    0.00194   -0.00418
 10 Cu    0.01033   -0.00260   -0.00641
 11 Cu    0.00104    0.00016   -0.01162
 12 Cu    0.05682   -0.08815    0.04462
 13 Cu    0.05160   -0.01106    0.00105
 14 Cu    0.01306   -0.00142   -0.00587
 15 Cu    0.04903   -0.01159   -0.01455
 16 Cu   -0.00418    0.00350    0.05112
 17 Cu    0.00666   -0.00110    0.03959
 18 Cu    0.00387    0.00986    0.02730
 19 Cu   -0.01407    0.00161    0.04224
 20 Cu   -0.01548   -0.05514    0.00873
 21 Cu    0.00735   -0.02016    0.00130
 22 Cu   -0.02254   -0.00240   -0.04093
 23 Cu    0.00432   -0.00142   -0.00544
 24 Cu   -0.00140   -0.00801   -0.01135
 25 Cu    0.00095   -0.00520    0.00376
 26 Cu    0.00413   -0.00346   -0.00531
 27 Cu    0.01143   -0.01782   -0.00531
 28 Cu    0.00775   -0.03615   -0.02060
 29 Cu    0.01243   -0.02070   -0.00796
 30 Cu   -0.00628   -0.00081    0.04995
 31 Cu    0.00415   -0.00018    0.04196
 32 Cu    0.00453    0.00687   -0.03542
 33 Cu   -0.00578   -0.03091   -0.06175
 34 Cu   -0.01198   -0.01988   -0.04440
 35 Cu    0.01282    0.01316   -0.03216
 36 Cu    0.03100   -0.00355   -0.01941
 37 Cu    0.03616   -0.02852   -0.14815
 38 Cu    0.00319    0.00339    0.04275
 39 Cu    0.00938    0.00374    0.05070
 40 Cu   -0.00985   -0.00733   -0.05508
 41 Cu    0.00782   -0.01370   -0.05539
 42 Cu    0.00091   -0.00279   -0.03242
 43 Cu    0.00457    0.00405   -0.00679
 44 Cu    0.00872   -0.00574   -0.01364
 45 Cu    0.01463   -0.01244   -0.01056
 46 Cu    0.01275   -0.00669   -0.01528
 47 Cu    0.03223   -0.04201   -0.01504
 48 H     0.09627    0.00564    0.09471
 49 H    -0.44656    0.39637   -0.51462
 50 H     0.07263    0.02311    0.07833
 51 H    -0.03449    0.02972    0.01171
 52 H    -0.00683    0.02853    0.01439
 53 H    -0.02414   -0.10077    0.03230
 54 H    -0.02098   -0.01889   -0.00397
 55 H     0.00140   -0.01437    0.11181
 56 H    -0.06548    0.03297    0.10889
 57 H     0.01986   -0.02541    0.00115
 58 H     0.01225   -0.00373    0.02098
 59 H    -0.01526   -0.00401    0.02834
 60 H    -0.01143   -0.00423   -0.00418
 61 H    -0.01045   -0.01741    0.00047
 62 H    -0.01147    0.00100    0.00460
 63 H    -0.01634    0.01902    0.00147
 64 H    -0.01761   -0.00049    0.00807
 65 H    -0.01563    0.00724    0.01181
 66 O     0.05278    0.05444    0.07784
 67 O     0.00609    0.01064    0.02254
 68 O     0.04372   -0.02307   -0.00355
 69 O     0.03831    0.02649    0.03518
 70 O     0.00976   -0.00502    0.00840
 71 O    -0.00533    0.00448    0.02015
 72 O     0.05434    0.07987    0.00238
 73 O    -0.01597    0.00344    0.00711

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu  HHCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H        H    |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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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     1.143231    1.475376   14.214430    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440156    3.683012   14.182560    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744277    1.472053   14.204887    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024665    3.681373   14.216104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319271    4.359766   16.415492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026766    2.177860   16.366860    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723124    4.415761   16.265535    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461027    2.184200   16.290456    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729454    5.918796   14.191904    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016812    8.135003   14.193155    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296539    5.885226   14.221101    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576649    8.142670   14.183353    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580543    6.633247   16.272771    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289531    8.837724   16.301441    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015961    6.619852   16.309373    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299245    1.460757   14.211091    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578019    3.685892   14.194917    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170883    4.420826   16.257070    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605669    2.166021   16.336646    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157070    5.915588   14.186117    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442968    8.140971   14.178726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723157    8.859495   16.266093    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437917    6.642263   16.294030    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152891    8.855052   16.258752    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300521    1.763001   19.698181    ( 0.0000,  0.0000,  0.0000)
  49 H      6.937683    2.825865   17.620190    ( 0.0000,  0.0000,  0.0000)
  50 H      6.595710    2.487757   20.047541    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015506    4.601517   19.659980    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171868    4.529708   18.563528    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713857    3.920899   19.684365    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355633    4.816709   18.543542    ( 0.0000,  0.0000,  0.0000)
  55 H      4.713772    1.499792   20.199334    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658827    3.078797   20.221398    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363541    6.127794   19.666327    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368477    7.033202   18.559596    ( 0.0000,  0.0000,  0.0000)
  59 H      6.118515    6.812916   20.111218    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022023    8.973507   19.648531    ( 0.0000,  0.0000,  0.0000)
  61 H      4.185876    8.911860   18.556545    ( 0.0000,  0.0000,  0.0000)
  62 H      0.823399    8.408275   19.698160    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353621    9.323239   18.543885    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674076    5.896551   20.071350    ( 0.0000,  0.0000,  0.0000)
  65 H      4.623013    7.613302   20.076087    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523988    2.635246   19.617190    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030627    4.589120   19.558562    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359239    0.347123   19.547980    ( 0.0000,  0.0000,  0.0000)
  69 O      5.125550    2.298291   20.638051    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507366    6.982973   19.559308    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037582    8.882870   19.552852    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306289    4.771219   19.545519    ( 0.0000,  0.0000,  0.0000)
  73 O      5.123727    6.762509   20.459756    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:03  -3.62   +inf  -269.943033    4             
iter:   2  03:58:09  -4.19  -3.00  -269.930437    3             
iter:   3  03:59:16  -4.82  -3.13  -269.920548    3             
iter:   4  04:00:22  -5.08  -3.37  -269.917816    3             
iter:   5  04:01:29  -4.98  -3.62  -269.917609    3             
iter:   6  04:02:35  -5.62  -3.63  -269.916987    3             
iter:   7  04:03:41  -5.35  -3.91  -269.916608    3             
iter:   8  04:04:48  -6.69  -3.95  -269.916534    2             
iter:   9  04:05:54  -5.78  -4.01  -269.916615    3             
iter:  10  04:07:01  -6.64  -4.30  -269.916488    2             
iter:  11  04:08:07  -6.92  -4.46  -269.916533    2             
iter:  12  04:09:13  -7.58  -4.65  -269.916527    2             

Converged after 12 iterations.

Dipole moment: (44.536806, -2.601642, 0.067540) |e|*Ang

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

Kinetic:       -612.893547
Potential:     +459.005305
External:        +0.000000
XC:            -126.729172
Entropy (-ST):   -0.522252
Local:          +10.962014
--------------------------
Free energy:   -270.177653
Extrapolated:  -269.916527

Fermi level: -2.26990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53583    0.23365
  0   296     -2.49917    0.22707
  0   297     -2.35140    0.17329
  0   298     -2.02192    0.01932

  1   295     -2.59909    0.24104
  1   296     -2.55974    0.23694
  1   297     -2.45295    0.21546
  1   298     -2.36715    0.18141



Forces in eV/Ang:
  0 Cu    0.00364   -0.00869    0.03061
  1 Cu   -0.00147   -0.00236    0.05214
  2 Cu    0.00458   -0.00110    0.03991
  3 Cu   -0.00208    0.00116    0.03627
  4 Cu    0.01562   -0.00598   -0.01106
  5 Cu   -0.01771    0.02452    0.05179
  6 Cu   -0.02313   -0.02467   -0.00433
  7 Cu    0.00545   -0.01367   -0.02148
  8 Cu    0.04175   -0.02458   -0.05660
  9 Cu    0.00918    0.00091   -0.00119
 10 Cu    0.01276   -0.00435   -0.00543
 11 Cu    0.00062    0.00124   -0.01507
 12 Cu    0.05392   -0.08397    0.03822
 13 Cu    0.04812   -0.01297   -0.00597
 14 Cu    0.01672   -0.00184   -0.00366
 15 Cu    0.04604   -0.01658   -0.01858
 16 Cu   -0.00410    0.00309    0.05054
 17 Cu    0.00646   -0.00101    0.03874
 18 Cu    0.00388    0.00981    0.02642
 19 Cu   -0.01393    0.00169    0.04148
 20 Cu   -0.01523   -0.05619    0.00719
 21 Cu    0.00833   -0.02187    0.00257
 22 Cu   -0.02286   -0.00244   -0.04212
 23 Cu    0.00602   -0.00231   -0.00323
 24 Cu   -0.00297   -0.00812   -0.01022
 25 Cu    0.00076   -0.00345    0.00476
 26 Cu    0.00529   -0.00307   -0.00236
 27 Cu    0.00949   -0.02140   -0.00438
 28 Cu    0.01029   -0.03608   -0.02030
 29 Cu    0.01412   -0.02328   -0.00625
 30 Cu   -0.00633   -0.00032    0.04921
 31 Cu    0.00416   -0.00046    0.04110
 32 Cu    0.00326    0.00642   -0.03895
 33 Cu   -0.00545   -0.02987   -0.06549
 34 Cu   -0.00904   -0.02152   -0.05157
 35 Cu    0.01509    0.01058   -0.03929
 36 Cu    0.03110   -0.00545   -0.02060
 37 Cu    0.01542   -0.01266   -0.10593
 38 Cu    0.00310    0.00300    0.04205
 39 Cu    0.00947    0.00389    0.04970
 40 Cu   -0.00987   -0.00760   -0.05752
 41 Cu    0.00803   -0.01377   -0.05842
 42 Cu    0.00064   -0.00328   -0.03503
 43 Cu    0.00499    0.00390   -0.00511
 44 Cu    0.01211   -0.01121   -0.01326
 45 Cu    0.01811   -0.01118   -0.00632
 46 Cu    0.01551   -0.01100   -0.01226
 47 Cu    0.03134   -0.03714   -0.01615
 48 H     0.01252    0.19092    0.08484
 49 H    -0.44142    0.40379   -0.51073
 50 H     0.17669    0.03520    0.01815
 51 H    -0.03365    0.03366    0.00920
 52 H    -0.00556    0.02476    0.02458
 53 H    -0.00269   -0.08327    0.03297
 54 H    -0.01351   -0.00761   -0.05028
 55 H     0.02672    0.01620    0.11747
 56 H    -0.03641    0.00191    0.11797
 57 H     0.02228   -0.03190    0.00332
 58 H     0.00782   -0.00351    0.01356
 59 H    -0.01124   -0.00685    0.02285
 60 H    -0.00137    0.00214   -0.00287
 61 H    -0.01094   -0.01173    0.02594
 62 H    -0.02213   -0.00558    0.00468
 63 H    -0.01664    0.01984   -0.00520
 64 H    -0.01563   -0.00395    0.00905
 65 H    -0.01320    0.00854    0.01520
 66 O     0.00440   -0.14386    0.16050
 67 O    -0.00394    0.00081    0.01813
 68 O     0.05178   -0.01496   -0.00237
 69 O     0.00156    0.03909   -0.02882
 70 O     0.00186    0.00518    0.01867
 71 O    -0.00985    0.01276   -0.00393
 72 O     0.04908    0.06058    0.05075
 73 O    -0.01279    0.00860    0.00677

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146437    1.473822   14.210289    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440940    3.682889   14.182127    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744703    1.471511   14.203791    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025641    3.680613   14.216702    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323881    4.353912   16.418062    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029109    2.175323   16.365315    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725517    4.414573   16.265188    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465254    2.182865   16.290167    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729817    5.918297   14.191155    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017233    8.133868   14.192359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296915    5.884102   14.221216    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576871    8.142029   14.182748    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581824    6.631555   16.272208    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290175    8.835134   16.300710    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017373    6.617465   16.308728    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298858    1.459446   14.209782    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578778    3.686197   14.193980    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173136    4.419032   16.257058    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610359    2.161505   16.324129    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157431    5.915084   14.185680    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443385    8.140854   14.177529    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724291    8.857230   16.264890    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439205    6.640859   16.292219    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155462    8.851204   16.257867    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298604    1.769145   19.690055    ( 0.0000,  0.0000,  0.0000)
  49 H      6.954927    2.835797   17.608518    ( 0.0000,  0.0000,  0.0000)
  50 H      6.597345    2.496525   20.047020    ( 0.0000,  0.0000,  0.0000)
  51 H      3.014495    4.603742   19.660545    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170658    4.530592   18.563682    ( 0.0000,  0.0000,  0.0000)
  53 H      0.710778    3.924833   19.685453    ( 0.0000,  0.0000,  0.0000)
  54 H      1.352989    4.819265   18.542600    ( 0.0000,  0.0000,  0.0000)
  55 H      4.713423    1.497620   20.208973    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652958    3.077098   20.231462    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365554    6.131248   19.665743    ( 0.0000,  0.0000,  0.0000)
  58 H      7.370353    7.038040   18.560563    ( 0.0000,  0.0000,  0.0000)
  59 H      6.116416    6.814235   20.112932    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020369    8.974342   19.648421    ( 0.0000,  0.0000,  0.0000)
  61 H      4.182874    8.907170   18.556129    ( 0.0000,  0.0000,  0.0000)
  62 H      0.823222    8.418053   19.698722    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354275    9.330109   18.542005    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673076    5.895561   20.070624    ( 0.0000,  0.0000,  0.0000)
  65 H      4.619860    7.612426   20.075976    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523907    2.640814   19.616201    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030366    4.588593   19.559137    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357785    0.358234   19.546649    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126911    2.298176   20.641344    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508247    6.987097   19.560112    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035449    8.881632   19.552789    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305785    4.779654   19.546216    ( 0.0000,  0.0000,  0.0000)
  73 O      5.121606    6.762219   20.459816    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:42  -3.59   +inf  -269.946394    4             
iter:   2  04:12:48  -4.27  -3.02  -269.935579    3             
iter:   3  04:13:55  -4.91  -3.17  -269.927838    3             
iter:   4  04:15:01  -5.19  -3.37  -269.925867    3             
iter:   5  04:16:07  -4.99  -3.62  -269.926077    3             
iter:   6  04:17:13  -5.67  -3.64  -269.925648    3             
iter:   7  04:18:20  -5.28  -3.85  -269.925113    3             
iter:   8  04:19:26  -6.73  -3.97  -269.925073    2             
iter:   9  04:20:32  -5.82  -4.02  -269.925158    3             
iter:  10  04:21:38  -6.69  -4.34  -269.925036    2             
iter:  11  04:22:45  -7.13  -4.50  -269.925073    2             
iter:  12  04:23:51  -7.53  -4.67  -269.925060    2             

Converged after 12 iterations.

Dipole moment: (44.385880, -1.706560, 0.068484) |e|*Ang

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

Kinetic:       -612.686249
Potential:     +458.817609
External:        +0.000000
XC:            -126.761610
Entropy (-ST):   -0.522059
Local:          +10.966219
--------------------------
Free energy:   -270.186090
Extrapolated:  -269.925060

Fermi level: -2.26898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53428    0.23355
  0   296     -2.49827    0.22707
  0   297     -2.35065    0.17338
  0   298     -2.02060    0.01925

  1   295     -2.59920    0.24113
  1   296     -2.55847    0.23690
  1   297     -2.45153    0.21531
  1   298     -2.36681    0.18169



Forces in eV/Ang:
  0 Cu    0.00379   -0.00922    0.03100
  1 Cu   -0.00114   -0.00235    0.05277
  2 Cu    0.00485   -0.00113    0.04038
  3 Cu   -0.00217    0.00102    0.03696
  4 Cu    0.01722   -0.00481   -0.01248
  5 Cu   -0.01447    0.02214    0.04072
  6 Cu   -0.02397   -0.02433   -0.00628
  7 Cu    0.00570   -0.01525   -0.02585
  8 Cu    0.03558   -0.02349   -0.04675
  9 Cu    0.00905   -0.00095    0.00089
 10 Cu    0.01618   -0.00566   -0.00421
 11 Cu    0.00187    0.00185   -0.01697
 12 Cu    0.04911   -0.07636    0.03326
 13 Cu    0.04071   -0.01647   -0.01263
 14 Cu    0.02080   -0.00518   -0.00254
 15 Cu    0.03838   -0.02137   -0.02250
 16 Cu   -0.00440    0.00341    0.05126
 17 Cu    0.00601   -0.00131    0.03941
 18 Cu    0.00417    0.01058    0.02689
 19 Cu   -0.01404    0.00141    0.04221
 20 Cu   -0.01515   -0.05764    0.00455
 21 Cu    0.00917   -0.02267    0.00184
 22 Cu   -0.02327   -0.00146   -0.04522
 23 Cu    0.00802   -0.00370   -0.00279
 24 Cu   -0.00369   -0.00826   -0.00947
 25 Cu    0.00105   -0.00315    0.00551
 26 Cu    0.00624   -0.00272   -0.00028
 27 Cu    0.00685   -0.02466   -0.00367
 28 Cu    0.01361   -0.03248   -0.02069
 29 Cu    0.01648   -0.02579   -0.00483
 30 Cu   -0.00681   -0.00053    0.04972
 31 Cu    0.00389   -0.00033    0.04128
 32 Cu    0.00168    0.00469   -0.04510
 33 Cu   -0.00445   -0.02767   -0.07146
 34 Cu   -0.00346   -0.02078   -0.05464
 35 Cu    0.01647    0.00584   -0.04485
 36 Cu    0.03080   -0.00923   -0.01928
 37 Cu    0.00749   -0.00798   -0.07073
 38 Cu    0.00310    0.00333    0.04271
 39 Cu    0.01004    0.00363    0.05000
 40 Cu   -0.00992   -0.00865   -0.06096
 41 Cu    0.00867   -0.01486   -0.06305
 42 Cu    0.00080   -0.00340   -0.03848
 43 Cu    0.00492    0.00340   -0.00456
 44 Cu    0.01568   -0.01686   -0.01293
 45 Cu    0.02232   -0.00846   -0.00360
 46 Cu    0.01826   -0.01493   -0.00914
 47 Cu    0.02640   -0.02453   -0.01797
 48 H     0.04671    0.12526    0.10622
 49 H    -0.43764    0.41429   -0.50601
 50 H     0.14306    0.00900    0.03042
 51 H    -0.01285    0.03864    0.00424
 52 H    -0.00307    0.01921    0.03290
 53 H     0.06246    0.00811    0.02693
 54 H    -0.00576    0.00689   -0.00621
 55 H     0.02539    0.01870    0.09551
 56 H    -0.03896    0.00936    0.09336
 57 H     0.01351   -0.01529    0.00520
 58 H     0.00285   -0.00116    0.01379
 59 H    -0.00720   -0.00657    0.01559
 60 H    -0.00590    0.00897   -0.00147
 61 H    -0.00761   -0.00411    0.03045
 62 H    -0.01317    0.01341   -0.00125
 63 H    -0.01571    0.01822    0.00043
 64 H    -0.01259   -0.00451    0.01110
 65 H    -0.01057    0.01186    0.01602
 66 O     0.00811   -0.00140    0.12233
 67 O    -0.03643   -0.00001    0.01845
 68 O     0.04338   -0.04224   -0.00683
 69 O     0.01186    0.03370   -0.01115
 70 O     0.00850   -0.00632    0.02075
 71 O    -0.00110    0.01185   -0.00060
 72 O    -0.02630   -0.04828    0.00390
 73 O    -0.01148    0.00506    0.00637

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.150474    1.471676   14.204923    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441903    3.682745   14.181885    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745162    1.470733   14.202454    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026557    3.679928   14.216560    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328721    4.347927   16.418990    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031524    2.172618   16.362284    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728264    4.413349   16.264969    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469580    2.181036   16.289570    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730379    5.917778   14.190358    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017591    8.132685   14.191422    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297345    5.883367   14.220951    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577293    8.141442   14.182300    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583277    6.629528   16.271627    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291146    8.832319   16.299870    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019006    6.615045   16.308004    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298523    1.457690   14.207239    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579965    3.686521   14.192061    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175597    4.416812   16.257103    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613213    2.158308   16.311818    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157944    5.914548   14.185200    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444088    8.140321   14.176156    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725765    8.854893   16.263739    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440863    6.638978   16.290277    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158464    8.847159   16.256846    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296908    1.778792   19.682019    ( 0.0000,  0.0000,  0.0000)
  49 H      6.973705    2.847545   17.595308    ( 0.0000,  0.0000,  0.0000)
  50 H      6.600701    2.504903   20.044201    ( 0.0000,  0.0000,  0.0000)
  51 H      3.013459    4.607174   19.661186    ( 0.0000,  0.0000,  0.0000)
  52 H      4.169375    4.532063   18.564589    ( 0.0000,  0.0000,  0.0000)
  53 H      0.710347    3.931149   19.687108    ( 0.0000,  0.0000,  0.0000)
  54 H      1.350570    4.823080   18.541041    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714383    1.495854   20.220651    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646175    3.075748   20.243605    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367848    6.134979   19.665330    ( 0.0000,  0.0000,  0.0000)
  58 H      7.372264    7.043200   18.561797    ( 0.0000,  0.0000,  0.0000)
  59 H      6.114210    6.815516   20.114776    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018536    8.976228   19.648260    ( 0.0000,  0.0000,  0.0000)
  61 H      4.179369    8.902303   18.556482    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822221    8.429955   19.699404    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354667    9.338106   18.539652    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671782    5.894450   20.070125    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616298    7.611791   20.076360    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522577    2.646240   19.616851    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029225    4.587506   19.560195    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356885    0.369876   19.544824    ( 0.0000,  0.0000,  0.0000)
  69 O      5.129635    2.299102   20.642871    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509135    6.991600   19.561537    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033122    8.881108   19.552663    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304728    4.788068   19.546808    ( 0.0000,  0.0000,  0.0000)
  73 O      5.119158    6.762077   20.459967    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:36  -3.54   +inf  -269.948175    3             
iter:   2  04:26:43  -4.48  -3.10  -269.939903    3             
iter:   3  04:27:49  -5.06  -3.23  -269.936308    3             
iter:   4  04:28:55  -5.17  -3.35  -269.934624    3             
iter:   5  04:30:02  -5.12  -3.59  -269.934263    2             
iter:   6  04:31:08  -5.67  -3.72  -269.934002    2             
iter:   7  04:32:14  -5.36  -3.90  -269.933830    3             
iter:   8  04:33:21  -6.68  -3.96  -269.933705    2             
iter:   9  04:34:27  -5.83  -4.06  -269.933746    3             
iter:  10  04:35:33  -6.85  -4.39  -269.933664    2             
iter:  11  04:36:40  -6.95  -4.52  -269.933707    2             
iter:  12  04:37:46  -7.44  -4.62  -269.933690    2             

Converged after 12 iterations.

Dipole moment: (44.296138, -0.840909, 0.068814) |e|*Ang

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

Kinetic:       -612.138542
Potential:     +458.413100
External:        +0.000000
XC:            -126.917529
Entropy (-ST):   -0.521799
Local:          +10.970180
--------------------------
Free energy:   -270.194589
Extrapolated:  -269.933690

Fermi level: -2.26868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53330    0.23344
  0   296     -2.49794    0.22706
  0   297     -2.35058    0.17350
  0   298     -2.02000    0.01920

  1   295     -2.60017    0.24123
  1   296     -2.55772    0.23684
  1   297     -2.45057    0.21511
  1   298     -2.36712    0.18199



Forces in eV/Ang:
  0 Cu    0.00358   -0.00793    0.03034
  1 Cu   -0.00061   -0.00317    0.05243
  2 Cu    0.00493    0.00047    0.03958
  3 Cu   -0.00274   -0.00001    0.03656
  4 Cu    0.01817   -0.00497   -0.01370
  5 Cu   -0.01039    0.01990    0.02764
  6 Cu   -0.02480   -0.02503   -0.01028
  7 Cu    0.00539   -0.01626   -0.03194
  8 Cu    0.02395   -0.01843   -0.02795
  9 Cu    0.00901   -0.00218    0.00340
 10 Cu    0.01969   -0.00618   -0.00351
 11 Cu    0.00351    0.00330   -0.01656
 12 Cu    0.04201   -0.05985    0.03095
 13 Cu    0.02829   -0.01845   -0.01809
 14 Cu    0.02206   -0.00637   -0.00128
 15 Cu    0.02753   -0.02208   -0.02665
 16 Cu   -0.00411    0.00203    0.05080
 17 Cu    0.00588   -0.00080    0.03879
 18 Cu    0.00413    0.00966    0.02618
 19 Cu   -0.01379    0.00198    0.04167
 20 Cu   -0.01419   -0.05752    0.00293
 21 Cu    0.01024   -0.02434    0.00183
 22 Cu   -0.02325   -0.00070   -0.04822
 23 Cu    0.00949   -0.00639    0.00095
 24 Cu   -0.00365   -0.00960   -0.00647
 25 Cu    0.00240   -0.00447    0.00948
 26 Cu    0.00752   -0.00480    0.00238
 27 Cu    0.00638   -0.02940   -0.00102
 28 Cu    0.01678   -0.03140   -0.02242
 29 Cu    0.01801   -0.02997   -0.00203
 30 Cu   -0.00673    0.00101    0.04898
 31 Cu    0.00389   -0.00100    0.04041
 32 Cu    0.00053    0.00281   -0.05398
 33 Cu   -0.00240   -0.02620   -0.07888
 34 Cu    0.00368   -0.01772   -0.05400
 35 Cu    0.01733    0.00163   -0.04732
 36 Cu    0.03159   -0.00849   -0.01735
 37 Cu    0.01875   -0.01800   -0.05196
 38 Cu    0.00282    0.00194    0.04220
 39 Cu    0.00992    0.00423    0.04916
 40 Cu   -0.01053   -0.00861   -0.06319
 41 Cu    0.00936   -0.01506   -0.06704
 42 Cu    0.00064   -0.00482   -0.04003
 43 Cu    0.00447    0.00231   -0.00043
 44 Cu    0.01877   -0.02288   -0.00949
 45 Cu    0.02449   -0.01009   -0.00217
 46 Cu    0.01941   -0.02005   -0.00269
 47 Cu    0.02003   -0.01237   -0.02030
 48 H     0.11325   -0.02647    0.13494
 49 H    -0.43722    0.43072   -0.48525
 50 H     0.00489   -0.03626    0.09658
 51 H    -0.01371    0.04039    0.00123
 52 H    -0.00086    0.01055    0.03419
 53 H     0.07616    0.04145    0.02644
 54 H    -0.00222    0.01637    0.05827
 55 H     0.00325    0.00066    0.05354
 56 H    -0.05585    0.03112    0.05086
 57 H    -0.00242    0.00976    0.00937
 58 H    -0.00116    0.00210    0.02560
 59 H    -0.00598   -0.00452    0.00926
 60 H    -0.01163    0.01460    0.00056
 61 H     0.00147    0.00528    0.00724
 62 H    -0.00901    0.01904   -0.00606
 63 H    -0.01510    0.01526    0.01027
 64 H    -0.00835   -0.00016    0.01578
 65 H    -0.00763    0.01535    0.01472
 66 O     0.10102    0.23238    0.01776
 67 O    -0.03951    0.00869    0.02292
 68 O     0.04398   -0.06217   -0.01400
 69 O     0.03848    0.02673    0.05492
 70 O     0.01634   -0.02486    0.00651
 71 O     0.00286    0.00409    0.03453
 72 O    -0.03425   -0.07460   -0.06851
 73 O    -0.00805   -0.00556    0.00290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154983    1.469093   14.198864    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443045    3.682563   14.181940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745752    1.469721   14.200909    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027420    3.679412   14.215574    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333412    4.342586   16.417833    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033550    2.169779   16.357502    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731355    4.412134   16.264917    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473565    2.178714   16.288516    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731206    5.917188   14.189633    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017865    8.131454   14.190442    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297862    5.883079   14.220366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577970    8.140879   14.182127    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584875    6.627057   16.271097    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292531    8.829353   16.298872    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020878    6.612570   16.307266    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298434    1.455572   14.203301    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581627    3.686775   14.188927    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178252    4.414247   16.257260    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614487    2.156250   16.300209    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158607    5.913969   14.184805    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445191    8.139154   14.174724    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727643    8.852518   16.262700    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442935    6.636475   16.288409    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161673    8.843388   16.255615    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298157    1.786754   19.675662    ( 0.0000,  0.0000,  0.0000)
  49 H      6.993765    2.861430   17.580627    ( 0.0000,  0.0000,  0.0000)
  50 H      6.601382    2.511099   20.041198    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012381    4.612083   19.661837    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168111    4.534027   18.566410    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713445    3.941173   19.689399    ( 0.0000,  0.0000,  0.0000)
  54 H      1.348586    4.828599   18.541061    ( 0.0000,  0.0000,  0.0000)
  55 H      4.716050    1.493894   20.233325    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637774    3.075689   20.256794    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369929    6.139883   19.665296    ( 0.0000,  0.0000,  0.0000)
  58 H      7.374061    7.048748   18.563763    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111884    6.816826   20.116586    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016315    8.979476   19.648121    ( 0.0000,  0.0000,  0.0000)
  61 H      4.175617    8.897614   18.556905    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820286    8.444165   19.700026    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354709    9.347108   18.537136    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670264    5.893381   20.070071    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612373    7.611600   20.077286    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523404    2.659391   19.615646    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027011    4.586188   19.561980    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356843    0.380873   19.542199    ( 0.0000,  0.0000,  0.0000)
  69 O      5.134971    2.301040   20.644595    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510270    6.995806   19.563179    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030772    8.881186   19.553725    ( 0.0000,  0.0000,  0.0000)
  72 O      1.302808    4.795354   19.544707    ( 0.0000,  0.0000,  0.0000)
  73 O      5.116427    6.761756   20.460129    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:40:34  -3.39   +inf  -269.981857    4             
iter:   2  04:41:40  -4.00  -2.90  -269.963150    3             
iter:   3  04:42:46  -4.69  -3.04  -269.948214    3             
iter:   4  04:43:53  -4.99  -3.29  -269.945426    3             
iter:   5  04:44:59  -4.88  -3.53  -269.945073    3             
iter:   6  04:46:06  -5.53  -3.60  -269.944601    3             
iter:   7  04:47:12  -5.13  -3.77  -269.944151    3             
iter:   8  04:48:18  -6.64  -3.88  -269.944035    2             
iter:   9  04:49:25  -5.62  -3.94  -269.944095    3             
iter:  10  04:50:31  -6.53  -4.28  -269.943946    2             
iter:  11  04:51:37  -6.72  -4.43  -269.944002    2             
iter:  12  04:52:44  -7.21  -4.55  -269.943974    2             
iter:  13  04:53:50  -7.11  -4.68  -269.943989    2             
iter:  14  04:54:56  -7.49  -4.70  -269.943965    2             

Converged after 14 iterations.

Dipole moment: (44.223617, -0.072423, 0.072432) |e|*Ang

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

Kinetic:       -611.698338
Potential:     +458.085347
External:        +0.000000
XC:            -127.032210
Entropy (-ST):   -0.521469
Local:          +10.961971
--------------------------
Free energy:   -270.204699
Extrapolated:  -269.943965

Fermi level: -2.26510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52911    0.23335
  0   296     -2.49431    0.22705
  0   297     -2.34734    0.17369
  0   298     -2.01608    0.01914

  1   295     -2.59805    0.24136
  1   296     -2.55362    0.23678
  1   297     -2.44637    0.21492
  1   298     -2.36432    0.18238



Forces in eV/Ang:
  0 Cu    0.00381   -0.00899    0.03174
  1 Cu   -0.00029   -0.00227    0.05395
  2 Cu    0.00495   -0.00046    0.04127
  3 Cu   -0.00262    0.00069    0.03826
  4 Cu    0.01834   -0.00221   -0.01565
  5 Cu   -0.00580    0.01537    0.01418
  6 Cu   -0.02593   -0.02288   -0.01739
  7 Cu    0.00486   -0.01954   -0.03970
  8 Cu    0.00908   -0.01337   -0.00288
  9 Cu    0.01002   -0.00495    0.00213
 10 Cu    0.02223   -0.00725   -0.00069
 11 Cu    0.00573    0.00281   -0.01548
 12 Cu    0.03724   -0.04780    0.03053
 13 Cu    0.01523   -0.02348   -0.02480
 14 Cu    0.02203   -0.01208   -0.00086
 15 Cu    0.01697   -0.02546   -0.02785
 16 Cu   -0.00446    0.00314    0.05337
 17 Cu    0.00548   -0.00188    0.04149
 18 Cu    0.00440    0.01106    0.02879
 19 Cu   -0.01370    0.00090    0.04440
 20 Cu   -0.01301   -0.05967    0.00130
 21 Cu    0.01105   -0.02376   -0.00040
 22 Cu   -0.02312    0.00267   -0.05303
 23 Cu    0.01099   -0.00909   -0.00100
 24 Cu   -0.00022   -0.01033   -0.00305
 25 Cu    0.00394   -0.00515    0.00847
 26 Cu    0.00828   -0.00655    0.00383
 27 Cu    0.00720   -0.02509    0.00239
 28 Cu    0.02027   -0.02866   -0.02477
 29 Cu    0.02033   -0.02818    0.00147
 30 Cu   -0.00705    0.00012    0.05067
 31 Cu    0.00338   -0.00005    0.04145
 32 Cu   -0.00004   -0.00162   -0.06337
 33 Cu    0.00117   -0.02226   -0.08727
 34 Cu    0.01175   -0.01450   -0.04329
 35 Cu    0.01654   -0.00398   -0.04583
 36 Cu    0.02872   -0.01236   -0.01610
 37 Cu    0.04377   -0.04197   -0.04944
 38 Cu    0.00286    0.00318    0.04490
 39 Cu    0.01022    0.00296    0.05140
 40 Cu   -0.01158   -0.01137   -0.06501
 41 Cu    0.01079   -0.01895   -0.07241
 42 Cu    0.00107   -0.00507   -0.04188
 43 Cu    0.00412    0.00233   -0.00160
 44 Cu    0.01926   -0.02530   -0.00488
 45 Cu    0.02571   -0.01009    0.00362
 46 Cu    0.01849   -0.01805    0.00558
 47 Cu    0.01164   -0.00023   -0.02148
 48 H     0.03765    0.13122    0.12552
 49 H    -0.43844    0.45007   -0.44335
 50 H     0.01825   -0.01492    0.08558
 51 H    -0.04654    0.03750   -0.00022
 52 H     0.00030   -0.00096    0.03152
 53 H    -0.00074   -0.04737    0.03025
 54 H    -0.00110    0.01585   -0.01790
 55 H     0.00561    0.02437    0.03477
 56 H    -0.02206   -0.00451    0.03687
 57 H    -0.00215    0.00408    0.01439
 58 H    -0.00538    0.00297    0.02085
 59 H    -0.00970   -0.00528    0.00519
 60 H    -0.00485    0.01413    0.00623
 61 H     0.00987    0.01529    0.01831
 62 H    -0.02515   -0.02152   -0.00615
 63 H    -0.01611    0.01034   -0.00195
 64 H    -0.00625    0.00001    0.01818
 65 H    -0.00330    0.01268    0.01435
 66 O     0.15663    0.04146    0.04207
 67 O    -0.00704    0.02237    0.02595
 68 O     0.04766   -0.03432    0.00163
 69 O    -0.02594    0.02363    0.06659
 70 O     0.00339   -0.00182    0.00495
 71 O    -0.00051   -0.00324    0.01982
 72 O     0.06584    0.05224    0.01602
 73 O     0.00331    0.00071    0.00017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159362    1.466256   14.193045    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444415    3.682260   14.182297    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746558    1.468447   14.199297    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028254    3.679125   14.213608    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.337530    4.338768   16.413967    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034550    2.166734   16.350492    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734731    4.410811   16.265091    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476620    2.175769   16.286931    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732397    5.916457   14.188909    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018158    8.130198   14.189570    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298520    5.883374   14.219317    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578958    8.140321   14.182358    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586622    6.624365   16.270770    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294467    8.826415   16.297636    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023041    6.610264   16.306659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298897    1.453198   14.198124    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583772    3.686782   14.184377    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180915    4.411240   16.257593    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615032    2.154607   16.289470    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159423    5.913387   14.184452    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446753    8.137179   14.173443    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729986    8.850226   16.262078    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445403    6.633431   16.287004    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164710    8.840529   16.254135    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300148    1.799078   19.671739    ( 0.0000,  0.0000,  0.0000)
  49 H      7.014919    2.877946   17.565554    ( 0.0000,  0.0000,  0.0000)
  50 H      6.599879    2.515295   20.037475    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009881    4.618688   19.662458    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166956    4.536215   18.569241    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717598    3.951619   19.692594    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347239    4.836097   18.539745    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718681    1.492774   20.246454    ( 0.0000,  0.0000,  0.0000)
  56 H      4.628891    3.075772   20.270711    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371788    6.145982   19.665980    ( 0.0000,  0.0000,  0.0000)
  58 H      7.375518    7.054733   18.566411    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109204    6.818144   20.118209    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013945    8.984281   19.648265    ( 0.0000,  0.0000,  0.0000)
  61 H      4.171941    8.893635   18.557906    ( 0.0000,  0.0000,  0.0000)
  62 H      0.816356    8.458951   19.700486    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354202    9.356863   18.533973    ( 0.0000,  0.0000,  0.0000)
  64 H      4.668536    5.892400   20.070669    ( 0.0000,  0.0000,  0.0000)
  65 H      4.608186    7.611886   20.078870    ( 0.0000,  0.0000,  0.0000)
  66 O      7.529256    2.673048   19.613200    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024893    4.585298   19.564786    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358253    0.391561   19.539304    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140816    2.304132   20.646895    ( 0.0000,  0.0000,  0.0000)
  70 O      7.511094    7.000562   19.565024    ( 0.0000,  0.0000,  0.0000)
  71 O      4.028314    8.881733   19.555613    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304163    4.806437   19.542977    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113818    6.761529   20.460217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:57:23  -3.24   +inf  -270.047364    4             
iter:   2  04:58:29  -3.56  -2.71  -270.007072    3             
iter:   3  04:59:35  -4.30  -2.84  -269.960216    3             
iter:   4  05:00:41  -4.78  -3.22  -269.955722    3             
iter:   5  05:01:48  -4.70  -3.47  -269.955951    3             
iter:   6  05:02:54  -5.47  -3.47  -269.955111    3             
iter:   7  05:04:01  -4.96  -3.64  -269.954113    3             
iter:   8  05:05:07  -6.24  -3.89  -269.953978    2             
iter:   9  05:06:13  -5.49  -3.90  -269.953946    2             
iter:  10  05:07:20  -6.40  -4.25  -269.953812    2             
iter:  11  05:08:26  -6.40  -4.28  -269.953908    2             
iter:  12  05:09:32  -7.25  -4.42  -269.953861    2             
iter:  13  05:10:38  -7.43  -4.65  -269.953857    2             

Converged after 13 iterations.

Dipole moment: (44.093680, 0.553014, 0.078476) |e|*Ang

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

Kinetic:       -611.621367
Potential:     +458.027914
External:        +0.000000
XC:            -127.064449
Entropy (-ST):   -0.521048
Local:          +10.964569
--------------------------
Free energy:   -270.214381
Extrapolated:  -269.953857

Fermi level: -2.26026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52365    0.23325
  0   296     -2.48942    0.22705
  0   297     -2.34293    0.17391
  0   298     -2.01097    0.01909

  1   295     -2.59481    0.24149
  1   296     -2.54830    0.23672
  1   297     -2.44080    0.21470
  1   298     -2.36025    0.18276



Forces in eV/Ang:
  0 Cu    0.00361   -0.00955    0.03159
  1 Cu    0.00008   -0.00255    0.05343
  2 Cu    0.00545   -0.00039    0.04095
  3 Cu   -0.00297    0.00010    0.03807
  4 Cu    0.01798   -0.00191   -0.01888
  5 Cu   -0.00028    0.01016   -0.00017
  6 Cu   -0.02745   -0.02295   -0.02817
  7 Cu    0.00287   -0.02291   -0.04934
  8 Cu   -0.00544   -0.00458    0.02295
  9 Cu    0.00859   -0.00764    0.00324
 10 Cu    0.02255   -0.00821   -0.00124
 11 Cu    0.01059    0.00161   -0.00952
 12 Cu    0.02922   -0.03720    0.03512
 13 Cu    0.00965   -0.02263   -0.02080
 14 Cu    0.01973   -0.01683   -0.00065
 15 Cu    0.00530   -0.02184   -0.02814
 16 Cu   -0.00452    0.00338    0.05245
 17 Cu    0.00524   -0.00205    0.04097
 18 Cu    0.00444    0.01183    0.02814
 19 Cu   -0.01383    0.00093    0.04391
 20 Cu   -0.01159   -0.05880   -0.00113
 21 Cu    0.01185   -0.02340   -0.00470
 22 Cu   -0.02253    0.00640   -0.05989
 23 Cu    0.01115   -0.01239    0.00217
 24 Cu    0.00243   -0.01004   -0.00033
 25 Cu    0.00717   -0.01026    0.01319
 26 Cu    0.00921   -0.00956    0.00220
 27 Cu    0.00985   -0.02423    0.00452
 28 Cu    0.02165   -0.02158   -0.02398
 29 Cu    0.02074   -0.02981    0.00456
 30 Cu   -0.00740    0.00012    0.05022
 31 Cu    0.00329   -0.00012    0.04044
 32 Cu    0.00054   -0.00624   -0.07530
 33 Cu    0.00623   -0.02108   -0.09723
 34 Cu    0.01794   -0.00702   -0.02598
 35 Cu    0.01404   -0.00758   -0.03216
 36 Cu    0.02644   -0.01272   -0.01884
 37 Cu    0.06662   -0.07124   -0.05601
 38 Cu    0.00281    0.00341    0.04440
 39 Cu    0.01058    0.00309    0.05068
 40 Cu   -0.01210   -0.01209   -0.06729
 41 Cu    0.01215   -0.02020   -0.07833
 42 Cu    0.00152   -0.00599   -0.04353
 43 Cu    0.00310   -0.00086    0.00391
 44 Cu    0.01910   -0.02360    0.00164
 45 Cu    0.02304   -0.01411    0.00576
 46 Cu    0.01563   -0.01614    0.01126
 47 Cu    0.00586    0.00778   -0.01936
 48 H     0.07610    0.11952    0.11734
 49 H    -0.43680    0.47192   -0.40394
 50 H     0.20130    0.06191   -0.00384
 51 H    -0.04586    0.03578   -0.00338
 52 H     0.00340   -0.01204    0.03211
 53 H    -0.01819   -0.05916    0.02189
 54 H     0.00110    0.01981   -0.04043
 55 H     0.01290    0.04450    0.02150
 56 H     0.01215   -0.02560    0.02215
 57 H     0.01192   -0.00936    0.01804
 58 H    -0.01045    0.00512    0.00102
 59 H    -0.00651   -0.00452   -0.00068
 60 H    -0.00687    0.00954    0.01305
 61 H     0.01690    0.02287    0.04099
 62 H    -0.01111   -0.02695   -0.01289
 63 H    -0.01574    0.00661    0.00571
 64 H    -0.00644   -0.00509    0.01639
 65 H     0.00247    0.00518    0.01433
 66 O    -0.12222    0.00565    0.15611
 67 O    -0.01420    0.02383    0.02429
 68 O     0.03117   -0.06153    0.00083
 69 O    -0.04875    0.00779    0.03822
 70 O    -0.02617    0.02996    0.01769
 71 O     0.00935    0.00029   -0.00320
 72 O     0.08843    0.06005    0.04297
 73 O     0.00356    0.01674    0.00148

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162827    1.463617   14.188743    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445917    3.681738   14.183061    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747573    1.466904   14.197654    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029219    3.679092   14.210822    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340445    4.337364   16.407109    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034207    2.163701   16.341373    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738175    4.409284   16.265552    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478007    2.172433   16.284806    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733975    5.915476   14.188347    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018547    8.128995   14.188967    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299446    5.884163   14.217958    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580299    8.139694   14.182986    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588580    6.621576   16.270788    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296997    8.823964   16.296214    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025444    6.608212   16.306361    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300199    1.450958   14.192369    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586280    3.686399   14.178862    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183355    4.407872   16.257965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.616009    2.152110   16.279307    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160344    5.912710   14.184407    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448787    8.134430   14.172673    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732649    8.847988   16.262074    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448106    6.629993   16.286434    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167214    8.839150   16.252516    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305366    1.815374   19.671322    ( 0.0000,  0.0000,  0.0000)
  49 H      7.036772    2.897803   17.551348    ( 0.0000,  0.0000,  0.0000)
  50 H      6.605183    2.520440   20.028617    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005775    4.627174   19.662896    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166126    4.538193   18.573300    ( 0.0000,  0.0000,  0.0000)
  53 H      0.722138    3.961513   19.696328    ( 0.0000,  0.0000,  0.0000)
  54 H      1.346766    4.845972   18.535869    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722762    1.493777   20.259337    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621206    3.074960   20.284647    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374088    6.152850   19.667714    ( 0.0000,  0.0000,  0.0000)
  58 H      7.376287    7.061302   18.568855    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106204    6.819522   20.119343    ( 0.0000,  0.0000,  0.0000)
  60 H      3.011338    8.990477   19.649092    ( 0.0000,  0.0000,  0.0000)
  61 H      4.168744    8.890923   18.560709    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810681    8.473431   19.700259    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353005    9.366950   18.530591    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666545    5.891304   20.071931    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603967    7.612433   20.081203    ( 0.0000,  0.0000,  0.0000)
  66 O      7.527605    2.684776   19.614628    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022550    4.585133   19.568676    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360775    0.399724   19.536165    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146037    2.307851   20.648558    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510046    7.007414   19.567706    ( 0.0000,  0.0000,  0.0000)
  71 O      4.026291    8.882999   19.557358    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310408    4.821892   19.543012    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111348    6.762221   20.460302    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:13:27  -3.20   +inf  -270.060002    4             
iter:   2  05:14:33  -3.53  -2.70  -270.020165    3             
iter:   3  05:15:39  -4.28  -2.83  -269.970530    3             
iter:   4  05:16:46  -4.73  -3.20  -269.966265    3             
iter:   5  05:17:52  -4.71  -3.46  -269.966662    3             
iter:   6  05:18:58  -5.51  -3.46  -269.965875    3             
iter:   7  05:20:05  -4.90  -3.63  -269.965016    3             
iter:   8  05:21:11  -6.26  -3.80  -269.964879    2             
iter:   9  05:22:18  -5.48  -3.83  -269.964789    3             
iter:  10  05:23:24  -6.35  -4.24  -269.964654    2             
iter:  11  05:24:30  -6.39  -4.29  -269.964758    3             
iter:  12  05:25:37  -7.09  -4.40  -269.964706    2             
iter:  13  05:26:43  -7.47  -4.62  -269.964697    2             

Converged after 13 iterations.

Dipole moment: (44.031685, 0.906169, 0.079980) |e|*Ang

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

Kinetic:       -611.089556
Potential:     +457.604500
External:        +0.000000
XC:            -127.184618
Entropy (-ST):   -0.520648
Local:          +10.965301
--------------------------
Free energy:   -270.225021
Extrapolated:  -269.964697

Fermi level: -2.25918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52204    0.23317
  0   296     -2.48815    0.22701
  0   297     -2.34210    0.17405
  0   298     -2.00966    0.01905

  1   295     -2.59516    0.24161
  1   296     -2.54694    0.23668
  1   297     -2.43884    0.21443
  1   298     -2.35990    0.18312



Forces in eV/Ang:
  0 Cu    0.00342   -0.00961    0.03081
  1 Cu    0.00042   -0.00282    0.05221
  2 Cu    0.00579    0.00003    0.04002
  3 Cu   -0.00320   -0.00059    0.03743
  4 Cu    0.01691   -0.00178   -0.02260
  5 Cu    0.00349    0.00526   -0.01087
  6 Cu   -0.02897   -0.02322   -0.04294
  7 Cu    0.00122   -0.02619   -0.05988
  8 Cu   -0.01182    0.00069    0.03249
  9 Cu    0.00782   -0.00949   -0.00023
 10 Cu    0.01945   -0.00907   -0.00450
 11 Cu    0.01449   -0.00050   -0.00343
 12 Cu    0.02942   -0.04572    0.04611
 13 Cu    0.01033   -0.01958   -0.01587
 14 Cu    0.01544   -0.02161   -0.00632
 15 Cu    0.00562   -0.01797   -0.02701
 16 Cu   -0.00456    0.00325    0.05148
 17 Cu    0.00497   -0.00209    0.04032
 18 Cu    0.00447    0.01198    0.02728
 19 Cu   -0.01380    0.00109    0.04323
 20 Cu   -0.00984   -0.05743   -0.00306
 21 Cu    0.01291   -0.02264   -0.01030
 22 Cu   -0.02152    0.01048   -0.06774
 23 Cu    0.00981   -0.01527    0.00478
 24 Cu    0.00661   -0.00975    0.00084
 25 Cu    0.01052   -0.01588    0.01608
 26 Cu    0.00987   -0.01365   -0.00343
 27 Cu    0.01386   -0.01700    0.00252
 28 Cu    0.01865   -0.01730   -0.02452
 29 Cu    0.01931   -0.02812    0.00362
 30 Cu   -0.00761    0.00051    0.04919
 31 Cu    0.00312   -0.00032    0.03891
 32 Cu    0.00291   -0.01077   -0.08755
 33 Cu    0.01268   -0.02162   -0.10739
 34 Cu    0.01856   -0.00034   -0.00766
 35 Cu    0.00987   -0.00725   -0.01592
 36 Cu    0.02041   -0.01299   -0.01940
 37 Cu    0.06664   -0.07559   -0.04375
 38 Cu    0.00276    0.00325    0.04371
 39 Cu    0.01079    0.00325    0.04966
 40 Cu   -0.01253   -0.01271   -0.06826
 41 Cu    0.01394   -0.02177   -0.08374
 42 Cu    0.00195   -0.00753   -0.04371
 43 Cu    0.00321   -0.00466    0.00770
 44 Cu    0.01577   -0.01755    0.00711
 45 Cu    0.01785   -0.01875    0.00254
 46 Cu    0.01178   -0.01032    0.01104
 47 Cu    0.00589    0.00201   -0.01788
 48 H     0.08173    0.09043    0.11408
 49 H    -0.42600    0.48638   -0.39281
 50 H    -0.04106    0.04800    0.12376
 51 H    -0.00682    0.03306   -0.00681
 52 H     0.00703   -0.01990    0.03861
 53 H     0.04963    0.08244   -0.00051
 54 H     0.00605    0.02916    0.07535
 55 H    -0.01828    0.00777   -0.01366
 56 H     0.00589    0.00309   -0.01272
 57 H    -0.00839    0.03578    0.01706
 58 H    -0.01492    0.00733    0.00754
 59 H     0.00373    0.00412   -0.00766
 60 H     0.02000   -0.00383    0.01255
 61 H     0.03055    0.02948    0.00434
 62 H    -0.00190   -0.04787   -0.01740
 63 H    -0.01423   -0.00383    0.02046
 64 H    -0.00520    0.00146    0.01841
 65 H     0.00599    0.00747    0.00656
 66 O     0.20551    0.09271    0.00322
 67 O    -0.04858    0.03725    0.01362
 68 O     0.00261   -0.03986    0.00211
 69 O    -0.02895   -0.01283    0.09361
 70 O    -0.00060   -0.01215   -0.00064
 71 O    -0.02127   -0.00062    0.04419
 72 O    -0.05476   -0.13717   -0.06057
 73 O    -0.00869   -0.00540    0.01102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164820    1.461558   14.186696    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447450    3.680922   14.184110    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748601    1.465093   14.195881    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030465    3.679295   14.207467    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341881    4.338290   16.397396    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032560    2.161080   16.330381    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741310    4.407410   16.266047    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477506    2.169024   16.282199    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735870    5.914115   14.188124    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019204    8.127946   14.188748    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300813    5.885290   14.216412    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582025    8.138847   14.183762    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590884    6.619200   16.271109    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299936    8.822445   16.294557    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027917    6.606667   16.306388    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302428    1.449336   14.187007    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588894    3.685645   14.173130    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185056    4.404243   16.258298    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617680    2.148512   16.270243    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161352    5.911799   14.184920    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451135    8.131201   14.172806    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735312    8.845735   16.262646    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450763    6.626567   16.286854    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169053    8.839187   16.250831    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315350    1.833864   19.676155    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059108    2.921687   17.538105    ( 0.0000,  0.0000,  0.0000)
  50 H      6.605003    2.525210   20.021147    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001997    4.637675   19.662897    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165934    4.539490   18.579161    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730997    3.978163   19.699202    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347583    4.858994   18.535716    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726732    1.495440   20.269614    ( 0.0000,  0.0000,  0.0000)
  56 H      4.614747    3.074667   20.296271    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375740    6.163195   19.670656    ( 0.0000,  0.0000,  0.0000)
  58 H      7.375928    7.068688   18.571374    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103329    6.821476   20.119510    ( 0.0000,  0.0000,  0.0000)
  60 H      3.010031    8.997194   19.650733    ( 0.0000,  0.0000,  0.0000)
  61 H      4.166993    8.890156   18.563566    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803523    8.485408   19.698706    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351035    9.376364   18.528040    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664323    5.890474   20.074070    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599918    7.613506   20.083932    ( 0.0000,  0.0000,  0.0000)
  66 O      7.536349    2.698432   19.611431    ( 0.0000,  0.0000,  0.0000)
  67 O      4.017969    4.586840   19.573232    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363049    0.405291   19.533075    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151269    2.311053   20.653337    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508215    7.014263   19.570263    ( 0.0000,  0.0000,  0.0000)
  71 O      4.023125    8.884975   19.561651    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314086    4.830627   19.539336    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108301    6.762782   20.460948    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:29:11  -3.20   +inf  -270.042066    4             
iter:   2  05:30:17  -3.73  -2.78  -270.013234    3             
iter:   3  05:31:23  -4.45  -2.89  -269.983965    3             
iter:   4  05:32:29  -4.70  -3.19  -269.979159    3             
iter:   5  05:33:36  -4.70  -3.41  -269.978205    3             
iter:   6  05:34:42  -5.19  -3.51  -269.977593    3             
iter:   7  05:35:48  -4.95  -3.69  -269.977245    3             
iter:   8  05:36:55  -6.13  -3.77  -269.976951    2             
iter:   9  05:38:01  -5.36  -3.82  -269.976892    3             
iter:  10  05:39:07  -6.42  -4.18  -269.976706    2             
iter:  11  05:40:14  -6.52  -4.24  -269.976781    2             
iter:  12  05:41:20  -6.88  -4.38  -269.976736    2             
iter:  13  05:42:26  -7.28  -4.56  -269.976750    2             
iter:  14  05:43:33  -7.50  -4.60  -269.976715    2             

Converged after 14 iterations.

Dipole moment: (43.786981, 0.975107, 0.087235) |e|*Ang

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

Kinetic:       -610.431870
Potential:     +457.100783
External:        +0.000000
XC:            -127.351452
Entropy (-ST):   -0.520259
Local:          +10.965953
--------------------------
Free energy:   -270.236845
Extrapolated:  -269.976715

Fermi level: -2.25384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51596    0.23305
  0   296     -2.48262    0.22697
  0   297     -2.33690    0.17412
  0   298     -2.00392    0.01898

  1   295     -2.59096    0.24170
  1   296     -2.54121    0.23663
  1   297     -2.43276    0.21421
  1   298     -2.35541    0.18353



Forces in eV/Ang:
  0 Cu    0.00295   -0.00977    0.03078
  1 Cu    0.00036   -0.00311    0.05096
  2 Cu    0.00645    0.00004    0.03979
  3 Cu   -0.00317   -0.00132    0.03706
  4 Cu    0.01488   -0.00135   -0.02743
  5 Cu    0.00512   -0.00009   -0.01741
  6 Cu   -0.03063   -0.02371   -0.06035
  7 Cu   -0.00033   -0.02999   -0.06983
  8 Cu   -0.00629   -0.00122    0.02300
  9 Cu    0.00842   -0.01056   -0.00887
 10 Cu    0.01436   -0.01050   -0.00877
 11 Cu    0.01477   -0.00404    0.00069
 12 Cu    0.03914   -0.06911    0.06587
 13 Cu    0.01735   -0.01579   -0.00782
 14 Cu    0.00670   -0.02469   -0.01158
 15 Cu    0.01666   -0.01237   -0.02186
 16 Cu   -0.00467    0.00346    0.05041
 17 Cu    0.00485   -0.00215    0.04024
 18 Cu    0.00415    0.01233    0.02704
 19 Cu   -0.01381    0.00130    0.04310
 20 Cu   -0.00799   -0.05582   -0.00551
 21 Cu    0.01329   -0.02065   -0.01788
 22 Cu   -0.01931    0.01570   -0.07650
 23 Cu    0.00725   -0.01494    0.00390
 24 Cu    0.01015   -0.00855   -0.00052
 25 Cu    0.01186   -0.01982    0.01600
 26 Cu    0.00940   -0.01647   -0.01248
 27 Cu    0.01810   -0.00761    0.00169
 28 Cu    0.01161   -0.01617   -0.02669
 29 Cu    0.01761   -0.02425    0.00004
 30 Cu   -0.00785    0.00053    0.04852
 31 Cu    0.00311   -0.00060    0.03713
 32 Cu    0.00713   -0.01579   -0.09874
 33 Cu    0.02078   -0.02368   -0.11714
 34 Cu    0.01061    0.00157    0.00938
 35 Cu    0.00483   -0.00335    0.00057
 36 Cu    0.01259   -0.01375   -0.01967
 37 Cu    0.04511   -0.05463   -0.01259
 38 Cu    0.00313    0.00358    0.04362
 39 Cu    0.01087    0.00337    0.04938
 40 Cu   -0.01160   -0.01393   -0.06786
 41 Cu    0.01516   -0.02338   -0.08763
 42 Cu    0.00254   -0.00857   -0.04313
 43 Cu    0.00551   -0.00700    0.00555
 44 Cu    0.01101   -0.00836    0.00723
 45 Cu    0.01281   -0.02103   -0.00105
 46 Cu    0.00565   -0.00538    0.00990
 47 Cu    0.01053   -0.01583   -0.01554
 48 H     0.13276   -0.01738    0.10593
 49 H    -0.40567    0.49183   -0.39472
 50 H     0.17910    0.11031    0.03893
 51 H    -0.04075    0.02124   -0.00357
 52 H     0.00835   -0.02584    0.01939
 53 H    -0.06600   -0.08408   -0.00338
 54 H     0.00152    0.01336   -0.05104
 55 H    -0.02096   -0.01173   -0.02473
 56 H     0.04831   -0.01772   -0.00537
 57 H    -0.00902    0.03084    0.01474
 58 H    -0.01634    0.00391    0.00052
 59 H    -0.01403    0.00477    0.00180
 60 H    -0.04029   -0.01349    0.01802
 61 H     0.02423    0.03435    0.06396
 62 H     0.02413   -0.04430   -0.02160
 63 H    -0.01414   -0.00847    0.01839
 64 H    -0.01074    0.00456    0.01498
 65 H     0.00223    0.00265    0.00511
 66 O    -0.15398    0.12404    0.12992
 67 O     0.01336    0.03556    0.02285
 68 O    -0.02902   -0.04902    0.02914
 69 O    -0.06936    0.01946    0.04557
 70 O    -0.00762    0.00024   -0.00683
 71 O     0.07045   -0.00572   -0.03865
 72 O     0.07096    0.09323    0.08684
 73 O     0.02445   -0.00068    0.00775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164605    1.461653   14.186998    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447441    3.680871   14.184071    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748542    1.465051   14.195833    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030497    3.679310   14.207422    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341711    4.338444   16.397127    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032455    2.161235   16.330204    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741137    4.407345   16.265997    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477301    2.169101   16.282179    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735882    5.914066   14.188178    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019271    8.128003   14.188805    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300891    5.885320   14.216385    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582071    8.138798   14.183695    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590957    6.619392   16.271156    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299916    8.822648   16.294489    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027886    6.606816   16.306410    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302497    1.449485   14.187272    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588842    3.685630   14.173267    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184817    4.404226   16.258277    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617609    2.148565   16.270688    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161377    5.911753   14.184995    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451130    8.131230   14.172969    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735244    8.845747   16.262714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450666    6.626651   16.287021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168972    8.839258   16.250841    ( 0.0000,  0.0000,  0.0000)
  48 H      0.316814    1.833012   19.677204    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059190    2.922293   17.538204    ( 0.0000,  0.0000,  0.0000)
  50 H      6.606470    2.525681   20.020504    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001707    4.637885   19.662845    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166067    4.539299   18.579280    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730557    3.977491   19.698958    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347751    4.859335   18.535117    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726674    1.495389   20.268958    ( 0.0000,  0.0000,  0.0000)
  56 H      4.615502    3.074512   20.295861    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375598    6.163745   19.670845    ( 0.0000,  0.0000,  0.0000)
  58 H      7.375694    7.068792   18.571293    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103149    6.821587   20.119436    ( 0.0000,  0.0000,  0.0000)
  60 H      3.009660    8.997091   19.650947    ( 0.0000,  0.0000,  0.0000)
  61 H      4.167217    8.890567   18.564191    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803577    8.484780   19.698383    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350903    9.376096   18.528247    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664227    5.890563   20.074185    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599920    7.613566   20.083971    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534471    2.698818   19.611910    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018221    4.587198   19.573419    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362648    0.404615   19.533410    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150716    2.311293   20.653557    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508010    7.014359   19.570152    ( 0.0000,  0.0000,  0.0000)
  71 O      4.023891    8.885026   19.561235    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314876    4.831677   19.540212    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108541    6.762814   20.461016    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:18  -5.25   +inf  -269.978431    3             
iter:   2  05:46:24  -6.62  -4.05  -269.978299    2             
iter:   3  05:47:30  -6.05  -4.13  -269.978367    3             
iter:   4  05:48:36  -6.10  -3.99  -269.978177    2             
iter:   5  05:49:43  -6.51  -4.29  -269.978149    2             
iter:   6  05:50:49  -6.59  -4.52  -269.978135    2             
iter:   7  05:51:55  -7.11  -4.65  -269.978099    2             
iter:   8  05:53:01  -7.86  -4.74  -269.978097    2             

Converged after 8 iterations.

Dipole moment: (43.821675, 0.929295, 0.086457) |e|*Ang

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

Kinetic:       -610.604797
Potential:     +457.247952
External:        +0.000000
XC:            -127.318312
Entropy (-ST):   -0.520290
Local:          +10.957205
--------------------------
Free energy:   -270.238243
Extrapolated:  -269.978097

Fermi level: -2.25474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51692    0.23306
  0   296     -2.48353    0.22697
  0   297     -2.33780    0.17412
  0   298     -2.00477    0.01897

  1   295     -2.59178    0.24169
  1   296     -2.54211    0.23663
  1   297     -2.43364    0.21420
  1   298     -2.35627    0.18351



Forces in eV/Ang:
  0 Cu    0.00325   -0.00939    0.02996
  1 Cu    0.00055   -0.00315    0.04980
  2 Cu    0.00604    0.00042    0.03905
  3 Cu   -0.00316   -0.00130    0.03626
  4 Cu    0.01473   -0.00131   -0.02827
  5 Cu    0.00452    0.00019   -0.01729
  6 Cu   -0.03011   -0.02376   -0.06085
  7 Cu    0.00014   -0.02960   -0.07038
  8 Cu   -0.00615   -0.00162    0.02038
  9 Cu    0.00771   -0.00963   -0.00984
 10 Cu    0.01451   -0.00981   -0.00854
 11 Cu    0.01414   -0.00398    0.00134
 12 Cu    0.04029   -0.07159    0.06665
 13 Cu    0.01584   -0.01753   -0.01002
 14 Cu    0.00956   -0.02440   -0.01399
 15 Cu    0.02048   -0.01469   -0.02282
 16 Cu   -0.00465    0.00316    0.04948
 17 Cu    0.00446   -0.00212    0.03961
 18 Cu    0.00448    0.01191    0.02628
 19 Cu   -0.01332    0.00134    0.04208
 20 Cu   -0.00760   -0.05582   -0.00593
 21 Cu    0.01348   -0.02075   -0.01828
 22 Cu   -0.01895    0.01532   -0.07607
 23 Cu    0.00628   -0.01401    0.00386
 24 Cu    0.00958   -0.00863   -0.00115
 25 Cu    0.01189   -0.01978    0.01650
 26 Cu    0.00929   -0.01622   -0.01248
 27 Cu    0.01589   -0.00534   -0.00238
 28 Cu    0.01078   -0.01587   -0.02688
 29 Cu    0.01834   -0.02380   -0.00257
 30 Cu   -0.00778    0.00068    0.04736
 31 Cu    0.00291   -0.00068    0.03613
 32 Cu    0.00718   -0.01521   -0.09901
 33 Cu    0.02044   -0.02368   -0.11682
 34 Cu    0.00995    0.00105    0.00929
 35 Cu    0.00493   -0.00254   -0.00169
 36 Cu    0.01079   -0.01258   -0.01689
 37 Cu    0.04244   -0.05144   -0.01137
 38 Cu    0.00278    0.00329    0.04302
 39 Cu    0.01075    0.00351    0.04865
 40 Cu   -0.01165   -0.01419   -0.06749
 41 Cu    0.01497   -0.02348   -0.08712
 42 Cu    0.00213   -0.00882   -0.04265
 43 Cu    0.00535   -0.00658    0.00483
 44 Cu    0.01023   -0.00904    0.00534
 45 Cu    0.01383   -0.01946   -0.00392
 46 Cu    0.00564   -0.00428    0.00620
 47 Cu    0.00916   -0.01593   -0.01679
 48 H     0.07969    0.07238    0.10101
 49 H    -0.40407    0.49297   -0.39810
 50 H     0.09137    0.09367    0.08233
 51 H    -0.02820    0.02224   -0.00369
 52 H     0.00765   -0.02360    0.02405
 53 H    -0.04087   -0.04256   -0.00471
 54 H     0.00226    0.01559   -0.00019
 55 H    -0.01697    0.00318   -0.01582
 56 H     0.02977    0.00275   -0.01268
 57 H    -0.00293    0.02263    0.01486
 58 H    -0.01597    0.00315   -0.00069
 59 H    -0.00826    0.00477    0.00070
 60 H    -0.00156   -0.01625    0.01434
 61 H     0.03053    0.03454    0.02502
 62 H     0.01200   -0.05968   -0.01661
 63 H    -0.01455   -0.00826    0.02105
 64 H    -0.01093    0.00268    0.01469
 65 H     0.00664   -0.00002    0.00649
 66 O     0.03942    0.05235    0.08755
 67 O     0.00835    0.05071    0.00797
 68 O    -0.03541   -0.00981    0.02732
 69 O    -0.07536   -0.03246    0.07110
 70 O    -0.00217    0.01697   -0.00391
 71 O     0.01898    0.00420    0.00830
 72 O     0.01930    0.02469    0.04022
 73 O     0.01197    0.00604    0.01509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164169    1.461843   14.187582    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447415    3.680779   14.183981    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748424    1.464974   14.195739    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030554    3.679342   14.207338    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341377    4.338733   16.396586    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032220    2.161530   16.329818    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740817    4.407218   16.265870    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476927    2.169233   16.282127    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735896    5.913976   14.188287    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019401    8.128120   14.188916    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301050    5.885383   14.216336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582163    8.138703   14.183558    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591078    6.619810   16.271205    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299865    8.823067   16.294351    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027833    6.607128   16.306425    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302627    1.449783   14.187810    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588737    3.685608   14.173518    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184307    4.404206   16.258268    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617429    2.148715   16.271612    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161426    5.911664   14.185139    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451108    8.131283   14.173277    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735116    8.845793   16.262820    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450468    6.626838   16.287320    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168791    8.839404   16.250849    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319169    1.832313   19.679267    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059411    2.923496   17.538406    ( 0.0000,  0.0000,  0.0000)
  50 H      6.608384    2.526431   20.019716    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001273    4.638323   19.662737    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166330    4.538938   18.579568    ( 0.0000,  0.0000,  0.0000)
  53 H      0.729961    3.976614   19.698443    ( 0.0000,  0.0000,  0.0000)
  54 H      1.348101    4.860057   18.534496    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726605    1.495462   20.267737    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616818    3.074457   20.294938    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375379    6.164765   19.671228    ( 0.0000,  0.0000,  0.0000)
  58 H      7.375223    7.068993   18.571112    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102851    6.821814   20.119274    ( 0.0000,  0.0000,  0.0000)
  60 H      3.009365    8.996848   19.651341    ( 0.0000,  0.0000,  0.0000)
  61 H      4.167747    8.891404   18.564997    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803551    8.483322   19.697787    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350631    9.375555   18.528696    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664028    5.890720   20.074416    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599977    7.613658   20.084066    ( 0.0000,  0.0000,  0.0000)
  66 O      7.532963    2.698771   19.612357    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018671    4.588108   19.573625    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361746    0.403702   19.534080    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149530    2.311146   20.654311    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507659    7.014754   19.569960    ( 0.0000,  0.0000,  0.0000)
  71 O      4.024845    8.885248   19.560947    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315869    4.833001   19.541446    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108879    6.762959   20.461241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:47  -4.92   +inf  -269.980547    3             
iter:   2  05:55:53  -5.56  -3.65  -269.979842    3             
iter:   3  05:57:00  -6.23  -3.79  -269.979450    2             
iter:   4  05:58:06  -5.60  -3.99  -269.979188    3             
iter:   5  05:59:12  -6.40  -4.19  -269.979133    2             
iter:   6  06:00:19  -6.37  -4.42  -269.979152    2             
iter:   7  06:01:25  -6.63  -4.48  -269.979147    2             
iter:   8  06:02:31  -7.63  -4.68  -269.979132    2             

Converged after 8 iterations.

Dipole moment: (43.850397, 0.838591, 0.083004) |e|*Ang

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

Kinetic:       -610.807000
Potential:     +457.408851
External:        +0.000000
XC:            -127.276525
Entropy (-ST):   -0.520240
Local:          +10.955662
--------------------------
Free energy:   -270.239252
Extrapolated:  -269.979132

Fermi level: -2.25717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51919    0.23304
  0   296     -2.48585    0.22695
  0   297     -2.34017    0.17409
  0   298     -2.00734    0.01900

  1   295     -2.59411    0.24168
  1   296     -2.54460    0.23664
  1   297     -2.43612    0.21422
  1   298     -2.35882    0.18357



Forces in eV/Ang:
  0 Cu    0.00289   -0.00994    0.02962
  1 Cu    0.00047   -0.00221    0.05020
  2 Cu    0.00647   -0.00011    0.03833
  3 Cu   -0.00321   -0.00068    0.03575
  4 Cu    0.01606   -0.00170   -0.02660
  5 Cu    0.00412    0.00104   -0.01382
  6 Cu   -0.02998   -0.02430   -0.05761
  7 Cu    0.00125   -0.02832   -0.06636
  8 Cu   -0.00442   -0.00197    0.01919
  9 Cu    0.00717   -0.01117   -0.00740
 10 Cu    0.01414   -0.00942   -0.00662
 11 Cu    0.01394   -0.00404    0.00115
 12 Cu    0.04209   -0.07045    0.06963
 13 Cu    0.01352   -0.01879   -0.01006
 14 Cu    0.00860   -0.02278   -0.01109
 15 Cu    0.01916   -0.01507   -0.01938
 16 Cu   -0.00474    0.00357    0.04965
 17 Cu    0.00490   -0.00302    0.03853
 18 Cu    0.00434    0.01244    0.02541
 19 Cu   -0.01390    0.00058    0.04169
 20 Cu   -0.00870   -0.05565   -0.00435
 21 Cu    0.01402   -0.02141   -0.01693
 22 Cu   -0.01998    0.01375   -0.07518
 23 Cu    0.00836   -0.01338    0.00593
 24 Cu    0.00916   -0.00814   -0.00064
 25 Cu    0.00978   -0.02028    0.01860
 26 Cu    0.00759   -0.01323   -0.01016
 27 Cu    0.01328   -0.00732    0.00110
 28 Cu    0.01138   -0.01790   -0.02568
 29 Cu    0.01882   -0.02527   -0.00118
 30 Cu   -0.00783    0.00066    0.04748
 31 Cu    0.00303    0.00014    0.03666
 32 Cu    0.00611   -0.01330   -0.09487
 33 Cu    0.01894   -0.02450   -0.11417
 34 Cu    0.00955   -0.00038    0.00555
 35 Cu    0.00482   -0.00412   -0.00203
 36 Cu    0.01206   -0.01349   -0.00972
 37 Cu    0.04603   -0.05216   -0.01343
 38 Cu    0.00302    0.00364    0.04200
 39 Cu    0.01089    0.00276    0.04715
 40 Cu   -0.01125   -0.01398   -0.06681
 41 Cu    0.01582   -0.02326   -0.08485
 42 Cu    0.00282   -0.00925   -0.04279
 43 Cu    0.00476   -0.00743    0.00635
 44 Cu    0.01118   -0.00688    0.00586
 45 Cu    0.01279   -0.01829   -0.00299
 46 Cu    0.00702   -0.00543    0.00894
 47 Cu    0.01006   -0.01340   -0.01273
 48 H     0.02360    0.15119    0.09686
 49 H    -0.40331    0.49445   -0.39771
 50 H    -0.00138    0.07089    0.12902
 51 H    -0.00614    0.02233   -0.00312
 52 H     0.00904   -0.02124    0.02496
 53 H    -0.01053    0.00953   -0.00497
 54 H     0.00378    0.01974    0.06278
 55 H    -0.01689    0.01050   -0.01138
 56 H     0.01255    0.01894   -0.01826
 57 H     0.00305    0.01336    0.01433
 58 H    -0.01539    0.00168   -0.00058
 59 H    -0.00081    0.00474   -0.00061
 60 H     0.03971   -0.01936    0.00950
 61 H     0.03598    0.03401   -0.01403
 62 H     0.00190   -0.07006   -0.01107
 63 H    -0.01417   -0.00768    0.02791
 64 H    -0.00869    0.00181    0.01452
 65 H     0.01188   -0.00215    0.00817
 66 O     0.20948   -0.00140    0.04020
 67 O    -0.01622    0.05084    0.00501
 68 O    -0.02058    0.00922    0.01217
 69 O    -0.06291   -0.05330    0.07360
 70 O    -0.00583    0.02465   -0.00682
 71 O    -0.03806    0.00579    0.05146
 72 O    -0.02300   -0.04192   -0.02800
 73 O    -0.00493    0.00852    0.01519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163545    1.462118   14.188425    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447365    3.680627   14.183872    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748246    1.464869   14.195626    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030633    3.679390   14.207213    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340909    4.339164   16.395829    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031832    2.161941   16.329228    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740348    4.407049   16.265704    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476376    2.169411   16.282088    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735934    5.913855   14.188477    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019586    8.128300   14.189084    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301260    5.885472   14.216293    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582277    8.138601   14.183385    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591212    6.620420   16.271301    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299794    8.823667   16.294157    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027764    6.607576   16.306453    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302814    1.450206   14.188560    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588580    3.685563   14.173872    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183557    4.404170   16.258363    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.617190    2.148950   16.272969    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161488    5.911523   14.185371    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451083    8.131385   14.173733    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734920    8.845884   16.262975    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450187    6.627106   16.287782    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168525    8.839654   16.250904    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321683    1.832719   19.682223    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059767    2.925281   17.538729    ( 0.0000,  0.0000,  0.0000)
  50 H      6.609521    2.527153   20.019403    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000987    4.638979   19.662580    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166734    4.538443   18.580020    ( 0.0000,  0.0000,  0.0000)
  53 H      0.729590    3.976191   19.697661    ( 0.0000,  0.0000,  0.0000)
  54 H      1.348642    4.861195   18.534640    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726523    1.495740   20.266050    ( 0.0000,  0.0000,  0.0000)
  56 H      4.618459    3.074723   20.293461    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375154    6.166112   19.671789    ( 0.0000,  0.0000,  0.0000)
  58 H      7.374531    7.069267   18.570833    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102530    6.822153   20.119014    ( 0.0000,  0.0000,  0.0000)
  60 H      3.009666    8.996424   19.651849    ( 0.0000,  0.0000,  0.0000)
  61 H      4.168644    8.892641   18.565479    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803339    8.480938   19.697003    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350236    9.374763   18.529458    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663753    5.890934   20.074755    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600154    7.613756   20.084232    ( 0.0000,  0.0000,  0.0000)
  66 O      7.533991    2.697667   19.612154    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018999    4.589551   19.573819    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360538    0.402810   19.534897    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147902    2.310339   20.655618    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507127    7.015532   19.569650    ( 0.0000,  0.0000,  0.0000)
  71 O      4.025265    8.885649   19.561325    ( 0.0000,  0.0000,  0.0000)
  72 O      1.316525    4.833753   19.542172    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109100    6.763244   20.461622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:08  -4.80   +inf  -269.981528    2             
iter:   2  06:06:14  -6.08  -3.96  -269.981152    2             
iter:   3  06:07:20  -6.36  -4.03  -269.980920    2             
iter:   4  06:08:26  -5.25  -4.09  -269.981116    2             
iter:   5  06:09:33  -5.88  -4.27  -269.980787    2             
iter:   6  06:10:39  -6.52  -4.49  -269.980801    2             
iter:   7  06:11:45  -6.89  -4.55  -269.980781    2             
iter:   8  06:12:52  -7.18  -4.79  -269.980773    2             
iter:   9  06:13:58  -7.47  -4.96  -269.980770    2             

Converged after 9 iterations.

Dipole moment: (43.843443, 0.710227, 0.081731) |e|*Ang

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

Kinetic:       -610.794097
Potential:     +457.381422
External:        +0.000000
XC:            -127.267568
Entropy (-ST):   -0.520264
Local:          +10.959606
--------------------------
Free energy:   -270.240901
Extrapolated:  -269.980770

Fermi level: -2.25822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52016    0.23302
  0   296     -2.48686    0.22694
  0   297     -2.34114    0.17404
  0   298     -2.00841    0.01900

  1   295     -2.59496    0.24167
  1   296     -2.54555    0.23663
  1   297     -2.43724    0.21424
  1   298     -2.35986    0.18357



Forces in eV/Ang:
  0 Cu    0.00317   -0.00948    0.03043
  1 Cu    0.00052   -0.00280    0.05038
  2 Cu    0.00624    0.00033    0.03935
  3 Cu   -0.00310   -0.00103    0.03655
  4 Cu    0.01529   -0.00174   -0.02801
  5 Cu    0.00265    0.00071   -0.01296
  6 Cu   -0.02945   -0.02482   -0.05905
  7 Cu    0.00177   -0.02852   -0.06692
  8 Cu   -0.00166   -0.00343    0.01295
  9 Cu    0.00629   -0.00894   -0.00801
 10 Cu    0.01356   -0.00896   -0.00830
 11 Cu    0.01148   -0.00320   -0.00029
 12 Cu    0.04115   -0.07098    0.07264
 13 Cu    0.01312   -0.01834   -0.00557
 14 Cu    0.00822   -0.02073   -0.01186
 15 Cu    0.02298   -0.01448   -0.02061
 16 Cu   -0.00478    0.00327    0.04989
 17 Cu    0.00452   -0.00253    0.03947
 18 Cu    0.00450    0.01202    0.02620
 19 Cu   -0.01349    0.00102    0.04222
 20 Cu   -0.00861   -0.05549   -0.00553
 21 Cu    0.01356   -0.02054   -0.01784
 22 Cu   -0.01889    0.01412   -0.07505
 23 Cu    0.00622   -0.01170    0.00414
 24 Cu    0.00747   -0.00927   -0.00382
 25 Cu    0.00944   -0.01934    0.01747
 26 Cu    0.00825   -0.01328   -0.01195
 27 Cu    0.01313   -0.00895   -0.00135
 28 Cu    0.01051   -0.01884   -0.02426
 29 Cu    0.01784   -0.02698   -0.00227
 30 Cu   -0.00788    0.00074    0.04801
 31 Cu    0.00290   -0.00042    0.03693
 32 Cu    0.00659   -0.01322   -0.09505
 33 Cu    0.01912   -0.02497   -0.11405
 34 Cu    0.00822   -0.00251    0.00071
 35 Cu    0.00686   -0.00245   -0.00580
 36 Cu    0.01574   -0.01077   -0.01342
 37 Cu    0.04307   -0.05117   -0.01619
 38 Cu    0.00289    0.00337    0.04305
 39 Cu    0.01087    0.00325    0.04837
 40 Cu   -0.01030   -0.01413   -0.06599
 41 Cu    0.01504   -0.02300   -0.08389
 42 Cu    0.00246   -0.00869   -0.04183
 43 Cu    0.00635   -0.00655    0.00441
 44 Cu    0.01080   -0.00906    0.00099
 45 Cu    0.01330   -0.01721   -0.00221
 46 Cu    0.00713   -0.00832    0.00528
 47 Cu    0.01060   -0.01500   -0.01309
 48 H     0.01910    0.13087    0.09611
 49 H    -0.40414    0.49548   -0.39823
 50 H    -0.00761    0.05784    0.13708
 51 H     0.00756    0.02152   -0.00142
 52 H     0.01115   -0.01775    0.01981
 53 H     0.00746    0.03662   -0.00306
 54 H     0.00450    0.02253    0.08326
 55 H    -0.02516   -0.00173   -0.01401
 56 H     0.00783    0.01512   -0.01172
 57 H     0.00559    0.00670    0.01159
 58 H    -0.01424    0.00045   -0.00322
 59 H     0.00300    0.00478    0.00040
 60 H     0.04295   -0.01785    0.00685
 61 H     0.03293    0.03196   -0.01530
 62 H     0.00468   -0.05627   -0.00762
 63 H    -0.01357   -0.00457    0.03077
 64 H    -0.00577    0.00335    0.01408
 65 H     0.01369   -0.00150    0.00963
 66 O     0.20852    0.02591    0.02934
 67 O    -0.03389    0.04355    0.01060
 68 O    -0.01875   -0.00737    0.01156
 69 O    -0.03754   -0.02406    0.06737
 70 O    -0.00641    0.02409   -0.00480
 71 O    -0.04668    0.00043    0.04844
 72 O    -0.05271   -0.07692   -0.04876
 73 O    -0.01503    0.00378    0.01282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162779    1.462454   14.189433    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447281    3.680450   14.183739    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748007    1.464744   14.195470    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030698    3.679465   14.207030    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340304    4.339724   16.394915    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031292    2.162466   16.328502    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739734    4.406864   16.265490    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475713    2.169642   16.282041    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735966    5.913726   14.188722    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019801    8.128527   14.189267    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301513    5.885596   14.216242    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582420    8.138490   14.183152    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591353    6.621187   16.271410    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299695    8.824425   16.293924    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027669    6.608127   16.306478    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303036    1.450720   14.189444    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588400    3.685521   14.174267    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182631    4.404158   16.258507    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.616857    2.149282   16.274699    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161581    5.911347   14.185661    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451050    8.131503   14.174266    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734668    8.846035   16.263187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449829    6.627415   16.288351    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168186    8.839985   16.250997    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324286    1.833870   19.685963    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060244    2.927601   17.539198    ( 0.0000,  0.0000,  0.0000)
  50 H      6.609812    2.527669   20.019663    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001030    4.639826   19.662401    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167297    4.537867   18.580550    ( 0.0000,  0.0000,  0.0000)
  53 H      0.729666    3.976554   19.696645    ( 0.0000,  0.0000,  0.0000)
  54 H      1.349366    4.862764   18.535781    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726311    1.496029   20.263910    ( 0.0000,  0.0000,  0.0000)
  56 H      4.620366    3.075257   20.291567    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374949    6.167669   19.672474    ( 0.0000,  0.0000,  0.0000)
  58 H      7.373644    7.069590   18.570424    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102235    6.822600   20.118676    ( 0.0000,  0.0000,  0.0000)
  60 H      3.010583    8.995840   19.652436    ( 0.0000,  0.0000,  0.0000)
  61 H      4.169852    8.894227   18.565631    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803007    8.477852   19.696098    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349743    9.373779   18.530561    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663442    5.891223   20.075190    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600471    7.613870   20.084482    ( 0.0000,  0.0000,  0.0000)
  66 O      7.537431    2.695942   19.611183    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018984    4.591402   19.574074    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359048    0.401735   19.535855    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146206    2.309297   20.657370    ( 0.0000,  0.0000,  0.0000)
  70 O      7.506421    7.016667   19.569251    ( 0.0000,  0.0000,  0.0000)
  71 O      4.025070    8.886144   19.562292    ( 0.0000,  0.0000,  0.0000)
  72 O      1.316464    4.833501   19.542138    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109072    6.763596   20.462123    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:33  -4.66   +inf  -269.985695    3             
iter:   2  06:17:40  -5.07  -3.47  -269.984544    3             
iter:   3  06:18:46  -5.92  -3.58  -269.983270    2             
iter:   4  06:19:52  -5.97  -4.00  -269.983166    3             
iter:   5  06:20:59  -6.38  -4.17  -269.983050    2             
iter:   6  06:22:05  -6.73  -4.24  -269.983050    2             
iter:   7  06:23:11  -6.57  -4.47  -269.983110    2             
iter:   8  06:24:18  -7.62  -4.65  -269.983098    2             

Converged after 8 iterations.

Dipole moment: (43.801290, 0.549773, 0.079373) |e|*Ang

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

Kinetic:       -610.940623
Potential:     +457.509929
External:        +0.000000
XC:            -127.254760
Entropy (-ST):   -0.520192
Local:          +10.962452
--------------------------
Free energy:   -270.243194
Extrapolated:  -269.983098

Fermi level: -2.25913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52077    0.23298
  0   296     -2.48765    0.22691
  0   297     -2.34197    0.17400
  0   298     -2.00951    0.01903

  1   295     -2.59565    0.24165
  1   296     -2.54642    0.23662
  1   297     -2.43840    0.21432
  1   298     -2.36090    0.18363



Forces in eV/Ang:
  0 Cu    0.00312   -0.00946    0.03269
  1 Cu    0.00011   -0.00308    0.05275
  2 Cu    0.00632    0.00000    0.04150
  3 Cu   -0.00273   -0.00134    0.03867
  4 Cu    0.01587   -0.00133   -0.02673
  5 Cu    0.00142    0.00060   -0.00958
  6 Cu   -0.02947   -0.02467   -0.05575
  7 Cu    0.00290   -0.02791   -0.06359
  8 Cu    0.00119   -0.00522    0.01023
  9 Cu    0.00494   -0.00800   -0.00569
 10 Cu    0.01326   -0.00762   -0.00707
 11 Cu    0.01058   -0.00283   -0.00159
 12 Cu    0.04408   -0.07100    0.07910
 13 Cu    0.01196   -0.01915    0.00113
 14 Cu    0.00611   -0.01924   -0.00635
 15 Cu    0.02226   -0.01381   -0.01552
 16 Cu   -0.00499    0.00356    0.05317
 17 Cu    0.00460   -0.00212    0.04252
 18 Cu    0.00449    0.01187    0.02926
 19 Cu   -0.01337    0.00143    0.04515
 20 Cu   -0.00840   -0.05600   -0.00409
 21 Cu    0.01387   -0.02033   -0.01582
 22 Cu   -0.01888    0.01431   -0.07202
 23 Cu    0.00590   -0.01084    0.00301
 24 Cu    0.00736   -0.00962   -0.00587
 25 Cu    0.00943   -0.01946    0.01752
 26 Cu    0.00787   -0.01201   -0.00976
 27 Cu    0.01355   -0.01174    0.00217
 28 Cu    0.01299   -0.02003   -0.01880
 29 Cu    0.01836   -0.02944    0.00123
 30 Cu   -0.00793    0.00063    0.05022
 31 Cu    0.00294   -0.00084    0.03939
 32 Cu    0.00602   -0.01294   -0.09102
 33 Cu    0.01843   -0.02496   -0.11060
 34 Cu    0.00733   -0.00482   -0.00374
 35 Cu    0.00770   -0.00176   -0.00639
 36 Cu    0.01846   -0.01026   -0.01240
 37 Cu    0.04594   -0.05252   -0.01959
 38 Cu    0.00312    0.00363    0.04629
 39 Cu    0.01065    0.00360    0.05114
 40 Cu   -0.01008   -0.01503   -0.06360
 41 Cu    0.01490   -0.02329   -0.08083
 42 Cu    0.00252   -0.00833   -0.03980
 43 Cu    0.00539   -0.00633    0.00474
 44 Cu    0.00911   -0.00921   -0.00092
 45 Cu    0.01194   -0.01511    0.00459
 46 Cu    0.00496   -0.01079    0.00789
 47 Cu    0.01053   -0.01453   -0.00733
 48 H     0.06252    0.03752    0.10407
 49 H    -0.40400    0.49778   -0.39696
 50 H     0.08181    0.06079    0.10093
 51 H     0.00240    0.02150    0.00150
 52 H     0.01204   -0.01412    0.01727
 53 H     0.00014    0.01739    0.00013
 54 H     0.00441    0.02335    0.04539
 55 H    -0.03020   -0.01219   -0.01611
 56 H     0.01560   -0.00286    0.00161
 57 H     0.00129    0.00892    0.00795
 58 H    -0.01373   -0.00003   -0.00635
 59 H     0.00093    0.00506    0.00397
 60 H     0.00550   -0.01256    0.00836
 61 H     0.02373    0.03153    0.02095
 62 H     0.01377   -0.03309   -0.00692
 63 H    -0.01449   -0.00064    0.03014
 64 H    -0.00508    0.00527    0.01337
 65 H     0.01088    0.00185    0.01126
 66 O     0.03153    0.11590    0.07584
 67 O    -0.02004    0.03445    0.00852
 68 O    -0.01601   -0.03579    0.00974
 69 O    -0.01823    0.02387    0.03707
 70 O     0.00065    0.00845   -0.00042
 71 O     0.00282   -0.00433   -0.00318
 72 O    -0.03826   -0.03991   -0.00803
 73 O    -0.00829    0.00041    0.00937

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161904    1.462829   14.190588    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447137    3.680260   14.183613    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747700    1.464618   14.195286    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030733    3.679577   14.206762    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339593    4.340429   16.393932    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030569    2.163100   16.327726    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738933    4.406679   16.265308    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474915    2.169941   16.282062    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735984    5.913599   14.189010    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020048    8.128802   14.189437    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301815    5.885758   14.216182    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582589    8.138388   14.182888    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591506    6.622082   16.271590    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299609    8.825342   16.293727    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027556    6.608755   16.306556    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303286    1.451299   14.190404    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588209    3.685496   14.174696    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181555    4.404180   16.258721    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.616462    2.149706   16.276792    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161687    5.911136   14.186022    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450983    8.131636   14.174856    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734335    8.846283   16.263567    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449348    6.627728   16.289084    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167766    8.840417   16.251218    ( 0.0000,  0.0000,  0.0000)
  48 H      0.327665    1.834344   19.690600    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060878    2.930468   17.539931    ( 0.0000,  0.0000,  0.0000)
  50 H      6.610616    2.528018   20.019960    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001345    4.640878   19.662241    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168045    4.537258   18.581124    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730097    3.977446   19.695409    ( 0.0000,  0.0000,  0.0000)
  54 H      1.350284    4.864815   18.537398    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725867    1.496142   20.261274    ( 0.0000,  0.0000,  0.0000)
  56 H      4.622739    3.075802   20.289462    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374683    6.169480   19.673235    ( 0.0000,  0.0000,  0.0000)
  58 H      7.372548    7.069957   18.569818    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101927    6.823174   20.118316    ( 0.0000,  0.0000,  0.0000)
  60 H      3.011589    8.995152   19.653144    ( 0.0000,  0.0000,  0.0000)
  61 H      4.171263    8.896186   18.565994    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802714    8.474340   19.695084    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349142    9.372650   18.532043    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663093    5.891628   20.075718    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600900    7.614057   20.084844    ( 0.0000,  0.0000,  0.0000)
  66 O      7.540672    2.694923   19.610131    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018843    4.593558   19.574349    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357278    0.400048   19.536940    ( 0.0000,  0.0000,  0.0000)
  69 O      5.144739    2.308762   20.659123    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505639    7.017946   19.568816    ( 0.0000,  0.0000,  0.0000)
  71 O      4.025002    8.886664   19.563080    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315873    4.832769   19.541932    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108882    6.763972   20.462703    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:29:02  -4.57   +inf  -269.985867    3             
iter:   2  06:30:09  -5.55  -3.61  -269.985339    3             
iter:   3  06:31:15  -6.10  -3.79  -269.984967    2             
iter:   4  06:32:21  -6.03  -3.86  -269.984909    3             
iter:   5  06:33:27  -6.05  -4.04  -269.984776    2             
iter:   6  06:34:34  -6.30  -4.32  -269.984753    2             
iter:   7  06:35:40  -6.16  -4.37  -269.984758    2             
iter:   8  06:36:46  -7.40  -4.56  -269.984720    2             
iter:   9  06:37:53  -6.69  -4.64  -269.984713    2             
iter:  10  06:38:59  -7.72  -4.84  -269.984708    2             

Converged after 10 iterations.

Dipole moment: (43.760448, 0.347615, 0.080163) |e|*Ang

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

Kinetic:       -610.786831
Potential:     +457.374091
External:        +0.000000
XC:            -127.274880
Entropy (-ST):   -0.520267
Local:          +10.963046
--------------------------
Free energy:   -270.244841
Extrapolated:  -269.984708

Fermi level: -2.25934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52082    0.23295
  0   296     -2.48790    0.22692
  0   297     -2.34217    0.17400
  0   298     -2.00959    0.01901

  1   295     -2.59564    0.24163
  1   296     -2.54655    0.23661
  1   297     -2.43861    0.21431
  1   298     -2.36101    0.18358



Forces in eV/Ang:
  0 Cu    0.00301   -0.00935    0.03067
  1 Cu    0.00020   -0.00317    0.05033
  2 Cu    0.00641    0.00015    0.03941
  3 Cu   -0.00284   -0.00141    0.03639
  4 Cu    0.01550   -0.00165   -0.02911
  5 Cu   -0.00019    0.00053   -0.00883
  6 Cu   -0.02878   -0.02562   -0.05788
  7 Cu    0.00369   -0.02775   -0.06386
  8 Cu    0.00473   -0.00714    0.00368
  9 Cu    0.00488   -0.00680   -0.00569
 10 Cu    0.01347   -0.00788   -0.00727
 11 Cu    0.00818   -0.00222   -0.00169
 12 Cu    0.04299   -0.07157    0.08127
 13 Cu    0.01130   -0.01991    0.00181
 14 Cu    0.00753   -0.01491   -0.00776
 15 Cu    0.02650   -0.01440   -0.01777
 16 Cu   -0.00484    0.00345    0.05024
 17 Cu    0.00464   -0.00222    0.03996
 18 Cu    0.00440    0.01189    0.02652
 19 Cu   -0.01340    0.00142    0.04267
 20 Cu   -0.00905   -0.05556   -0.00598
 21 Cu    0.01347   -0.01944   -0.01790
 22 Cu   -0.01823    0.01413   -0.07365
 23 Cu    0.00597   -0.00779    0.00286
 24 Cu    0.00471   -0.01049   -0.00678
 25 Cu    0.00672   -0.01810    0.01805
 26 Cu    0.00672   -0.01075   -0.01013
 27 Cu    0.01052   -0.01336   -0.00066
 28 Cu    0.00984   -0.02319   -0.01999
 29 Cu    0.01679   -0.03039   -0.00163
 30 Cu   -0.00791    0.00074    0.04801
 31 Cu    0.00296   -0.00086    0.03701
 32 Cu    0.00607   -0.01193   -0.09134
 33 Cu    0.01795   -0.02613   -0.11166
 34 Cu    0.00481   -0.00773   -0.00881
 35 Cu    0.00834   -0.00130   -0.00972
 36 Cu    0.02204   -0.00795   -0.01632
 37 Cu    0.04303   -0.05141   -0.02514
 38 Cu    0.00308    0.00356    0.04359
 39 Cu    0.01064    0.00364    0.04875
 40 Cu   -0.00883   -0.01495   -0.06436
 41 Cu    0.01456   -0.02262   -0.08047
 42 Cu    0.00264   -0.00790   -0.04097
 43 Cu    0.00659   -0.00470    0.00297
 44 Cu    0.01071   -0.01024   -0.00446
 45 Cu    0.01368   -0.01550    0.00085
 46 Cu    0.00817   -0.01228    0.00367
 47 Cu    0.01211   -0.01636   -0.01054
 48 H     0.07183    0.00291    0.10179
 49 H    -0.40329    0.49902   -0.39746
 50 H     0.15591    0.06355    0.07067
 51 H    -0.01231    0.02002    0.00453
 52 H     0.01046   -0.00898    0.01539
 53 H    -0.02539   -0.02858    0.00612
 54 H     0.00273    0.02032   -0.01354
 55 H    -0.01867    0.00808    0.00042
 56 H     0.01310   -0.00904    0.01287
 57 H    -0.00421    0.00845    0.00336
 58 H    -0.01158   -0.00188   -0.00453
 59 H    -0.00468    0.00393    0.00982
 60 H    -0.03022   -0.00652    0.00822
 61 H     0.01449    0.02937    0.04238
 62 H     0.01418   -0.01814   -0.00241
 63 H    -0.01524    0.00562    0.02033
 64 H    -0.00640    0.00537    0.01073
 65 H     0.00598    0.00491    0.01224
 66 O    -0.08084    0.12742    0.11763
 67 O     0.00081    0.02530    0.00662
 68 O    -0.00682   -0.04335    0.02246
 69 O    -0.01677    0.01512    0.00269
 70 O     0.00397   -0.00524    0.00080
 71 O     0.04486   -0.00753   -0.03042
 72 O    -0.00091    0.02592    0.05122
 73 O     0.00615   -0.00074    0.00692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160994    1.463207   14.191769    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446938    3.680077   14.183496    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747338    1.464488   14.195073    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030704    3.679734   14.206416    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.338776    4.341252   16.392941    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029676    2.163814   16.326917    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737997    4.406560   16.265135    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474071    2.170291   16.282105    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735984    5.913520   14.189339    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020279    8.129104   14.189582    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302114    5.885975   14.216127    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582763    8.138313   14.182591    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591620    6.623056   16.271793    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299491    8.826350   16.293538    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027404    6.609428   16.306638    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303526    1.451889   14.191343    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588020    3.685496   14.175096    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180411    4.404267   16.258934    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615964    2.150238   16.279128    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161821    5.910923   14.186422    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450912    8.131762   14.175440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733963    8.846612   16.264041    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448806    6.628020   16.289900    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167299    8.840916   16.251502    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331842    1.833660   19.695861    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061663    2.933766   17.540964    ( 0.0000,  0.0000,  0.0000)
  50 H      6.613089    2.528266   20.019798    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001682    4.642078   19.662150    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168927    4.536702   18.581704    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730449    3.978092   19.694064    ( 0.0000,  0.0000,  0.0000)
  54 H      1.351338    4.867244   18.538513    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725386    1.496398   20.258520    ( 0.0000,  0.0000,  0.0000)
  56 H      4.625527    3.076263   20.287404    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374259    6.171482   19.673975    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371302    7.070327   18.569060    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101516    6.823844   20.118035    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012126    8.994454   19.653964    ( 0.0000,  0.0000,  0.0000)
  61 H      4.172713    8.898433   18.566881    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802496    8.470688   19.694065    ( 0.0000,  0.0000,  0.0000)
  63 H      1.348453    9.371500   18.533726    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662684    5.892142   20.076285    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601355    7.614359   20.085315    ( 0.0000,  0.0000,  0.0000)
  66 O      7.541896    2.694689   19.609715    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018931    4.595829   19.574596    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355401    0.397721   19.538336    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143536    2.308551   20.660302    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504851    7.019133   19.568363    ( 0.0000,  0.0000,  0.0000)
  71 O      4.025721    8.887147   19.563263    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315383    4.832634   19.542492    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108768    6.764355   20.463317    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:32  -4.58   +inf  -269.988446    3             
iter:   2  06:42:39  -5.17  -3.51  -269.987508    3             
iter:   3  06:43:45  -6.00  -3.61  -269.986600    2             
iter:   4  06:44:51  -6.01  -3.96  -269.986496    3             
iter:   5  06:45:57  -6.28  -4.11  -269.986360    2             
iter:   6  06:47:04  -6.71  -4.20  -269.986361    2             
iter:   7  06:48:10  -6.51  -4.45  -269.986433    2             
iter:   8  06:49:16  -7.61  -4.55  -269.986412    2             

Converged after 8 iterations.

Dipole moment: (43.759397, 0.113769, 0.076837) |e|*Ang

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

Kinetic:       -610.973726
Potential:     +457.539485
External:        +0.000000
XC:            -127.253961
Entropy (-ST):   -0.520193
Local:          +10.961887
--------------------------
Free energy:   -270.246509
Extrapolated:  -269.986412

Fermi level: -2.26095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52215    0.23291
  0   296     -2.48945    0.22691
  0   297     -2.34367    0.17394
  0   298     -2.01145    0.01905

  1   295     -2.59697    0.24161
  1   296     -2.54809    0.23660
  1   297     -2.44056    0.21442
  1   298     -2.36273    0.18364



Forces in eV/Ang:
  0 Cu    0.00344   -0.00940    0.03397
  1 Cu    0.00071   -0.00304    0.05356
  2 Cu    0.00598    0.00015    0.04264
  3 Cu   -0.00293   -0.00128    0.03968
  4 Cu    0.01533   -0.00195   -0.02740
  5 Cu   -0.00207    0.00140   -0.00408
  6 Cu   -0.02794   -0.02643   -0.05512
  7 Cu    0.00510   -0.02673   -0.06039
  8 Cu    0.00840   -0.00841   -0.00190
  9 Cu    0.00417   -0.00607   -0.00422
 10 Cu    0.01287   -0.00661   -0.00590
 11 Cu    0.00640   -0.00189   -0.00103
 12 Cu    0.04278   -0.07126    0.08751
 13 Cu    0.01081   -0.02091    0.00705
 14 Cu    0.00918   -0.01159   -0.00208
 15 Cu    0.02889   -0.01514   -0.01254
 16 Cu   -0.00484    0.00363    0.05294
 17 Cu    0.00410   -0.00241    0.04241
 18 Cu    0.00483    0.01202    0.02913
 19 Cu   -0.01288    0.00133    0.04506
 20 Cu   -0.00924   -0.05527   -0.00500
 21 Cu    0.01382   -0.01934   -0.01639
 22 Cu   -0.01811    0.01331   -0.07102
 23 Cu    0.00568   -0.00670    0.00380
 24 Cu    0.00311   -0.01081   -0.00649
 25 Cu    0.00550   -0.01806    0.01973
 26 Cu    0.00626   -0.00944   -0.00799
 27 Cu    0.00820   -0.01520    0.00424
 28 Cu    0.00895   -0.02655   -0.01422
 29 Cu    0.01632   -0.03171    0.00256
 30 Cu   -0.00792    0.00060    0.05111
 31 Cu    0.00256   -0.00074    0.04044
 32 Cu    0.00571   -0.01041   -0.08728
 33 Cu    0.01705   -0.02720   -0.10755
 34 Cu    0.00319   -0.00961   -0.01367
 35 Cu    0.00938   -0.00109   -0.01165
 36 Cu    0.02504   -0.00595   -0.01005
 37 Cu    0.04186   -0.05236   -0.02643
 38 Cu    0.00264    0.00366    0.04646
 39 Cu    0.01066    0.00356    0.05114
 40 Cu   -0.00851   -0.01506   -0.06143
 41 Cu    0.01473   -0.02218   -0.07671
 42 Cu    0.00259   -0.00845   -0.03828
 43 Cu    0.00630   -0.00431    0.00331
 44 Cu    0.01033   -0.01015   -0.00544
 45 Cu    0.01354   -0.01587    0.00324
 46 Cu    0.00960   -0.01272    0.00644
 47 Cu    0.01355   -0.01781   -0.00542
 48 H     0.02282    0.07284    0.09006
 49 H    -0.40126    0.50060   -0.39762
 50 H     0.13501    0.05450    0.08231
 51 H    -0.02026    0.01879    0.00653
 52 H     0.00843   -0.00393    0.01460
 53 H    -0.04390   -0.05605    0.01225
 54 H     0.00074    0.01782   -0.02681
 55 H    -0.00527    0.03528    0.01968
 56 H     0.00037   -0.00011    0.01567
 57 H    -0.00497    0.00053   -0.00002
 58 H    -0.00879   -0.00450    0.00379
 59 H    -0.00720    0.00222    0.01424
 60 H    -0.02284   -0.00532    0.00404
 61 H     0.01265    0.02776    0.02248
 62 H     0.00213   -0.02347    0.00497
 63 H    -0.01629    0.01013    0.01440
 64 H    -0.00788    0.00331    0.00736
 65 H     0.00324    0.00668    0.01236
 66 O     0.00217    0.04210    0.11049
 67 O     0.01087    0.01866    0.00151
 68 O     0.01645   -0.01934    0.02048
 69 O    -0.01769   -0.01961   -0.01795
 70 O    -0.00090   -0.00753   -0.00997
 71 O     0.02439   -0.00602   -0.00649
 72 O     0.02469    0.06279    0.04941
 73 O     0.01396    0.00256    0.00623

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160115    1.463566   14.192886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446674    3.679916   14.183411    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746923    1.464375   14.194852    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030583    3.679940   14.206006    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.337862    4.342187   16.392071    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028620    2.164579   16.326165    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736970    4.406550   16.265069    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473231    2.170677   16.282252    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735960    5.913504   14.189724    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020468    8.129426   14.189708    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302388    5.886242   14.216107    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582933    8.138283   14.182296    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591652    6.624063   16.272109    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299335    8.827387   16.293448    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027212    6.610112   16.306804    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303733    1.452460   14.192169    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587852    3.685527   14.175431    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179264    4.404449   16.259251    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.615343    2.150867   16.281697    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161973    5.910716   14.186867    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450834    8.131880   14.176002    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733559    8.847008   16.264651    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448233    6.628279   16.290849    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166815    8.841459   16.251930    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335910    1.833042   19.701368    ( 0.0000,  0.0000,  0.0000)
  49 H      7.062589    2.937452   17.542334    ( 0.0000,  0.0000,  0.0000)
  50 H      6.616842    2.528270   20.019382    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001926    4.643393   19.662159    ( 0.0000,  0.0000,  0.0000)
  52 H      4.169907    4.536280   18.582263    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730413    3.978033   19.692703    ( 0.0000,  0.0000,  0.0000)
  54 H      1.352481    4.869998   18.538912    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725085    1.497254   20.256055    ( 0.0000,  0.0000,  0.0000)
  56 H      4.628532    3.076818   20.285488    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373651    6.173511   19.674623    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369958    7.070648   18.568286    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100957    6.824579   20.117914    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012348    8.993755   19.654831    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174180    8.900927   18.567934    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802193    8.466814   19.693186    ( 0.0000,  0.0000,  0.0000)
  63 H      1.347689    9.370409   18.535511    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662183    5.892730   20.076827    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601796    7.614805   20.085885    ( 0.0000,  0.0000,  0.0000)
  66 O      7.542542    2.693755   19.609835    ( 0.0000,  0.0000,  0.0000)
  67 O      4.019413    4.598095   19.574721    ( 0.0000,  0.0000,  0.0000)
  68 O      1.353812    0.395198   19.540008    ( 0.0000,  0.0000,  0.0000)
  69 O      5.142612    2.308036   20.660553    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503985    7.020183   19.567706    ( 0.0000,  0.0000,  0.0000)
  71 O      4.026864    8.887615   19.563264    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315413    4.833682   19.543751    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108852    6.764802   20.463952    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:05  -4.49   +inf  -269.989810    3             
iter:   2  06:54:11  -5.19  -3.47  -269.989057    3             
iter:   3  06:55:17  -5.90  -3.63  -269.987920    2             
iter:   4  06:56:24  -6.07  -3.86  -269.987881    3             
iter:   5  06:57:30  -6.03  -4.04  -269.987796    2             
iter:   6  06:58:36  -6.43  -4.21  -269.987745    2             
iter:   7  06:59:43  -6.26  -4.39  -269.987722    2             
iter:   8  07:00:49  -7.66  -4.57  -269.987700    2             

Converged after 8 iterations.

Dipole moment: (43.770999, -0.137505, 0.078019) |e|*Ang

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

Kinetic:       -610.575734
Potential:     +457.177359
External:        +0.000000
XC:            -127.290695
Entropy (-ST):   -0.520315
Local:          +10.961528
--------------------------
Free energy:   -270.247857
Extrapolated:  -269.987700

Fermi level: -2.26123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52249    0.23292
  0   296     -2.48990    0.22694
  0   297     -2.34415    0.17405
  0   298     -2.01150    0.01901

  1   295     -2.59702    0.24159
  1   296     -2.54835    0.23660
  1   297     -2.44075    0.21439
  1   298     -2.36282    0.18354



Forces in eV/Ang:
  0 Cu    0.00198   -0.00803    0.02952
  1 Cu   -0.00058   -0.00246    0.04890
  2 Cu    0.00731    0.00113    0.03830
  3 Cu   -0.00262   -0.00097    0.03496
  4 Cu    0.01476   -0.00043   -0.03158
  5 Cu   -0.00350    0.00101   -0.00536
  6 Cu   -0.02765   -0.02558   -0.05805
  7 Cu    0.00497   -0.02564   -0.06152
  8 Cu    0.01030   -0.00984   -0.00654
  9 Cu    0.00538   -0.00418   -0.00687
 10 Cu    0.01507   -0.00667   -0.00429
 11 Cu    0.00596   -0.00122    0.00060
 12 Cu    0.04209   -0.07760    0.08534
 13 Cu    0.01488   -0.02386    0.00199
 14 Cu    0.01538   -0.01063   -0.01110
 15 Cu    0.03204   -0.01879   -0.01793
 16 Cu   -0.00486    0.00232    0.05014
 17 Cu    0.00567   -0.00316    0.03981
 18 Cu    0.00379    0.01066    0.02616
 19 Cu   -0.01398    0.00060    0.04220
 20 Cu   -0.00956   -0.05681   -0.00649
 21 Cu    0.01240   -0.01882   -0.01795
 22 Cu   -0.01643    0.01321   -0.07275
 23 Cu    0.00691   -0.00397   -0.00022
 24 Cu    0.00058   -0.01197   -0.00556
 25 Cu    0.00202   -0.01781    0.01889
 26 Cu    0.00433   -0.00865   -0.00748
 27 Cu    0.00143   -0.01473   -0.00695
 28 Cu    0.00568   -0.02554   -0.02027
 29 Cu    0.01700   -0.03045   -0.00783
 30 Cu   -0.00779    0.00218    0.04649
 31 Cu    0.00359   -0.00031    0.03612
 32 Cu    0.00639   -0.00897   -0.08870
 33 Cu    0.01697   -0.02640   -0.11073
 34 Cu    0.00051   -0.01081   -0.01328
 35 Cu    0.00734   -0.00137   -0.01402
 36 Cu    0.02545   -0.00831   -0.01306
 37 Cu    0.03547   -0.05321   -0.03581
 38 Cu    0.00372    0.00273    0.04379
 39 Cu    0.01018    0.00303    0.04870
 40 Cu   -0.00597   -0.01743   -0.06271
 41 Cu    0.01270   -0.02361   -0.07651
 42 Cu    0.00277   -0.00756   -0.04003
 43 Cu    0.00675   -0.00214   -0.00331
 44 Cu    0.01227   -0.01195   -0.00962
 45 Cu    0.01835   -0.01423   -0.00817
 46 Cu    0.01480   -0.01111   -0.00630
 47 Cu    0.01218   -0.01486   -0.01275
 48 H    -0.01802    0.12754    0.07932
 49 H    -0.39883    0.50134   -0.40322
 50 H     0.05786    0.03857    0.11803
 51 H    -0.01433    0.01792    0.00683
 52 H     0.00782    0.00077    0.00833
 53 H    -0.03704   -0.04197    0.01487
 54 H    -0.00113    0.01650    0.00721
 55 H    -0.01092    0.02763    0.01976
 56 H    -0.01176    0.00791    0.01693
 57 H    -0.00093   -0.01253   -0.00260
 58 H    -0.00691   -0.00689    0.00610
 59 H    -0.00358    0.00041    0.01566
 60 H     0.00717   -0.00715   -0.00309
 61 H     0.01417    0.02589   -0.01144
 62 H    -0.00549   -0.02495    0.01099
 63 H    -0.01650    0.01318    0.01432
 64 H    -0.00663    0.00233    0.00455
 65 H     0.00278    0.00794    0.01155
 66 O     0.13339    0.00778    0.08384
 67 O     0.00285    0.01564    0.01063
 68 O     0.03680   -0.00257    0.01325
 69 O    -0.00226   -0.00670   -0.01252
 70 O    -0.00590   -0.00206   -0.00443
 71 O    -0.02203   -0.00316    0.03481
 72 O     0.01447    0.03867    0.00470
 73 O     0.00757    0.00493    0.00853

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.159222    1.463911   14.193958    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446340    3.679799   14.183299    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746460    1.464267   14.194630    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030345    3.680236   14.205522    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336741    4.343208   16.391218    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027378    2.165407   16.325293    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735884    4.406669   16.264929    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472379    2.171063   16.282408    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735927    5.913606   14.190133    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020578    8.129774   14.189848    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302589    5.886593   14.216112    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583080    8.138314   14.181987    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591458    6.625207   16.272359    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299069    8.828583   16.293323    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026974    6.610894   16.306871    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303884    1.453046   14.192958    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587651    3.685587   14.175680    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178017    4.404699   16.259642    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.614390    2.151669   16.284626    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162165    5.910543   14.187275    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450783    8.131958   14.176515    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733186    8.847545   16.265244    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447675    6.628558   16.291785    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166237    8.842175   16.252402    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339388    1.833496   19.707247    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063795    2.941801   17.544196    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620742    2.527669   20.019380    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002244    4.644929   19.662281    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171081    4.536049   18.582709    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730096    3.977490   19.691225    ( 0.0000,  0.0000,  0.0000)
  54 H      1.353788    4.873353   18.539248    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724802    1.498680   20.253745    ( 0.0000,  0.0000,  0.0000)
  56 H      4.631858    3.077716   20.283618    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372839    6.175483   19.675166    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368408    7.070896   18.567459    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100248    6.825422   20.117990    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012880    8.992933   19.655702    ( 0.0000,  0.0000,  0.0000)
  61 H      4.175854    8.903898   18.568578    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801665    8.462298   19.692511    ( 0.0000,  0.0000,  0.0000)
  63 H      1.346802    9.369332   18.537580    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661554    5.893442   20.077335    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602260    7.615482   20.086592    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545279    2.691333   19.610013    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020204    4.600520   19.574920    ( 0.0000,  0.0000,  0.0000)
  68 O      1.352794    0.392556   19.542018    ( 0.0000,  0.0000,  0.0000)
  69 O      5.142276    2.307379   20.659932    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502857    7.021288   19.566870    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027657    8.888161   19.563905    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315787    4.835595   19.544974    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109021    6.765414   20.464721    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:44  -4.34   +inf  -269.995710    3             
iter:   2  07:05:50  -4.70  -3.29  -269.992894    3             
iter:   3  07:06:56  -5.49  -3.41  -269.989541    2             
iter:   4  07:08:03  -5.18  -3.84  -269.989189    3             
iter:   5  07:09:09  -6.21  -4.03  -269.988919    2             
iter:   6  07:10:15  -6.08  -4.07  -269.988871    2             
iter:   7  07:11:22  -6.20  -4.39  -269.989011    2             
iter:   8  07:12:28  -6.91  -4.37  -269.988981    2             
iter:   9  07:13:34  -6.78  -4.42  -269.988886    2             
iter:  10  07:14:40  -8.02  -4.72  -269.988890    2             

Converged after 10 iterations.

Dipole moment: (43.759534, -0.431025, 0.074646) |e|*Ang

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

Kinetic:       -610.986435
Potential:     +457.542884
External:        +0.000000
XC:            -127.245888
Entropy (-ST):   -0.520258
Local:          +10.960678
--------------------------
Free energy:   -270.249019
Extrapolated:  -269.988890

Fermi level: -2.26311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52409    0.23287
  0   296     -2.49168    0.22692
  0   297     -2.34587    0.17396
  0   298     -2.01373    0.01907

  1   295     -2.59863    0.24157
  1   296     -2.55020    0.23660
  1   297     -2.44296    0.21449
  1   298     -2.36467    0.18353



Forces in eV/Ang:
  0 Cu    0.00304   -0.00920    0.03302
  1 Cu    0.00048   -0.00307    0.05168
  2 Cu    0.00636    0.00039    0.04149
  3 Cu   -0.00300   -0.00141    0.03804
  4 Cu    0.01447   -0.00170   -0.02949
  5 Cu   -0.00505    0.00116   -0.00075
  6 Cu   -0.02719   -0.02722   -0.05576
  7 Cu    0.00625   -0.02594   -0.05843
  8 Cu    0.01297   -0.01064   -0.00720
  9 Cu    0.00472   -0.00400   -0.00211
 10 Cu    0.01368   -0.00549   -0.00269
 11 Cu    0.00437   -0.00131    0.00293
 12 Cu    0.04468   -0.07689    0.09515
 13 Cu    0.01274   -0.02370    0.00879
 14 Cu    0.01393   -0.00783   -0.00349
 15 Cu    0.03072   -0.01718   -0.01272
 16 Cu   -0.00480    0.00340    0.05105
 17 Cu    0.00441   -0.00249    0.04110
 18 Cu    0.00457    0.01180    0.02754
 19 Cu   -0.01314    0.00139    0.04349
 20 Cu   -0.01003   -0.05525   -0.00583
 21 Cu    0.01297   -0.01755   -0.01680
 22 Cu   -0.01695    0.01354   -0.07051
 23 Cu    0.00610   -0.00374    0.00234
 24 Cu   -0.00037   -0.01167   -0.00548
 25 Cu    0.00193   -0.01789    0.02116
 26 Cu    0.00449   -0.00757   -0.00374
 27 Cu    0.00345   -0.01711   -0.00064
 28 Cu    0.00649   -0.02974   -0.01337
 29 Cu    0.01486   -0.03182   -0.00094
 30 Cu   -0.00788    0.00092    0.04965
 31 Cu    0.00289   -0.00082    0.03873
 32 Cu    0.00564   -0.00868   -0.08531
 33 Cu    0.01625   -0.02854   -0.10690
 34 Cu   -0.00040   -0.01243   -0.01654
 35 Cu    0.00845   -0.00120   -0.01207
 36 Cu    0.02806   -0.00681   -0.00453
 37 Cu    0.03844   -0.05203   -0.03890
 38 Cu    0.00285    0.00343    0.04501
 39 Cu    0.01060    0.00373    0.04983
 40 Cu   -0.00639   -0.01618   -0.06023
 41 Cu    0.01391   -0.02178   -0.07370
 42 Cu    0.00312   -0.00763   -0.03730
 43 Cu    0.00550   -0.00122    0.00077
 44 Cu    0.01080   -0.01058   -0.00732
 45 Cu    0.01544   -0.01595   -0.00184
 46 Cu    0.01366   -0.01096   -0.00064
 47 Cu    0.01412   -0.01709   -0.00567
 48 H     0.00797    0.06929    0.07787
 49 H    -0.39680    0.50335   -0.40820
 50 H     0.02228    0.03111    0.13299
 51 H    -0.00274    0.01698    0.00617
 52 H     0.00626    0.00655    0.00850
 53 H    -0.00835    0.00001    0.01420
 54 H    -0.00240    0.01624    0.04099
 55 H    -0.02799   -0.00643    0.00722
 56 H    -0.02101    0.01194    0.01990
 57 H     0.00382   -0.02419   -0.00586
 58 H    -0.00451   -0.00887    0.00545
 59 H     0.00492   -0.00143    0.01487
 60 H     0.01115   -0.00692   -0.00791
 61 H     0.00834    0.02112   -0.00379
 62 H     0.00516    0.00078    0.01300
 63 H    -0.01516    0.01602    0.01943
 64 H    -0.00211    0.00367    0.00274
 65 H     0.00232    0.00935    0.01084
 66 O     0.12823    0.08695    0.06694
 67 O    -0.00915    0.01106    0.00729
 68 O     0.03619   -0.02480    0.00242
 69 O     0.03107    0.03769    0.00346
 70 O    -0.00693    0.00105   -0.00328
 71 O    -0.02748   -0.00417    0.01845
 72 O    -0.01815   -0.01463   -0.03362
 73 O    -0.00759    0.00267    0.00945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158386    1.464220   14.194963    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445912    3.679738   14.183270    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745925    1.464191   14.194442    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029942    3.680633   14.205013    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335464    4.344331   16.390656    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025899    2.166289   16.324442    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734729    4.406988   16.264887    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471500    2.171481   16.282678    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735859    5.913848   14.190637    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020573    8.130149   14.190010    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302697    5.887030   14.216209    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583204    8.138436   14.181753    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591050    6.626424   16.272693    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298713    8.829849   16.293300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026642    6.611731   16.307000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303965    1.453611   14.193609    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587444    3.685681   14.175878    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176746    4.405055   16.260306    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613121    2.152712   16.287934    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162370    5.910436   14.187741    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450737    8.132015   14.177025    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732798    8.848189   16.265967    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447119    6.628855   16.292846    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165608    8.843039   16.253084    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342674    1.833748   19.713176    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065255    2.946833   17.546553    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623808    2.526130   20.020271    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002939    4.646674   19.662522    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172451    4.536169   18.583009    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730133    3.977358   19.689582    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355239    4.877392   18.540292    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724072    1.499925   20.251444    ( 0.0000,  0.0000,  0.0000)
  56 H      4.635347    3.079119   20.281977    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371879    6.177047   19.675479    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366686    7.071001   18.566556    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099566    6.826338   20.118291    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013888    8.991972   19.656462    ( 0.0000,  0.0000,  0.0000)
  61 H      4.177641    8.907298   18.568923    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801187    8.457696   19.692160    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345867    9.368333   18.540080    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660882    5.894337   20.077745    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602737    7.616477   20.087422    ( 0.0000,  0.0000,  0.0000)
  66 O      7.550382    2.689222   19.609848    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021090    4.602992   19.575124    ( 0.0000,  0.0000,  0.0000)
  68 O      1.352484    0.389281   19.544159    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143545    2.307659   20.658670    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501404    7.022509   19.565843    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027923    8.888762   19.564911    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315782    4.837218   19.545205    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108916    6.766154   20.465666    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:17:21  -4.44   +inf  -269.990926    3             
iter:   2  07:18:27  -5.35  -3.57  -269.990763    3             
iter:   3  07:19:33  -6.16  -3.68  -269.990052    2             
iter:   4  07:20:40  -6.08  -3.90  -269.990050    3             
iter:   5  07:21:46  -6.21  -4.05  -269.989931    2             
iter:   6  07:22:52  -6.67  -4.31  -269.989905    2             
iter:   7  07:23:59  -6.34  -4.39  -269.989926    2             
iter:   8  07:25:05  -7.85  -4.63  -269.989907    2             

Converged after 8 iterations.

Dipole moment: (43.709837, -0.767792, 0.075824) |e|*Ang

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

Kinetic:       -610.799436
Potential:     +457.362077
External:        +0.000000
XC:            -127.251188
Entropy (-ST):   -0.520306
Local:          +10.958793
--------------------------
Free energy:   -270.250060
Extrapolated:  -269.989907

Fermi level: -2.26206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52300    0.23287
  0   296     -2.49062    0.22692
  0   297     -2.34495    0.17403
  0   298     -2.01279    0.01909

  1   295     -2.59724    0.24154
  1   296     -2.54907    0.23659
  1   297     -2.44211    0.21455
  1   298     -2.36344    0.18344



Forces in eV/Ang:
  0 Cu    0.00242   -0.00766    0.03367
  1 Cu   -0.00046   -0.00294    0.05278
  2 Cu    0.00697    0.00107    0.04156
  3 Cu   -0.00222   -0.00151    0.03859
  4 Cu    0.01474   -0.00041   -0.03162
  5 Cu   -0.00568    0.00149   -0.00081
  6 Cu   -0.02835   -0.02635   -0.05732
  7 Cu    0.00640   -0.02430   -0.05861
  8 Cu    0.01465   -0.01031   -0.00860
  9 Cu    0.00611   -0.00224   -0.00277
 10 Cu    0.01443   -0.00393   -0.00352
 11 Cu    0.00403   -0.00055    0.00212
 12 Cu    0.04667   -0.07889    0.09688
 13 Cu    0.01363   -0.02388    0.01001
 14 Cu    0.01427   -0.00689   -0.00455
 15 Cu    0.03076   -0.01636   -0.01412
 16 Cu   -0.00514    0.00227    0.05381
 17 Cu    0.00516   -0.00254    0.04332
 18 Cu    0.00431    0.01029    0.02997
 19 Cu   -0.01332    0.00131    0.04582
 20 Cu   -0.01042   -0.05661   -0.00613
 21 Cu    0.01225   -0.01745   -0.01663
 22 Cu   -0.01673    0.01388   -0.07016
 23 Cu    0.00658   -0.00408   -0.00262
 24 Cu   -0.00089   -0.01276   -0.00758
 25 Cu    0.00084   -0.01868    0.01876
 26 Cu    0.00299   -0.00852   -0.00312
 27 Cu    0.00334   -0.01941   -0.00523
 28 Cu    0.00569   -0.03204   -0.01424
 29 Cu    0.01509   -0.03280   -0.00343
 30 Cu   -0.00789    0.00227    0.04996
 31 Cu    0.00306   -0.00095    0.03955
 32 Cu    0.00511   -0.00767   -0.08615
 33 Cu    0.01644   -0.02785   -0.10834
 34 Cu   -0.00250   -0.01260   -0.01863
 35 Cu    0.00699    0.00015   -0.01295
 36 Cu    0.03020   -0.00644   -0.00867
 37 Cu    0.03836   -0.05174   -0.04594
 38 Cu    0.00351    0.00259    0.04740
 39 Cu    0.01005    0.00377    0.05187
 40 Cu   -0.00544   -0.01829   -0.06028
 41 Cu    0.01334   -0.02314   -0.07273
 42 Cu    0.00395   -0.00751   -0.03703
 43 Cu    0.00383   -0.00030   -0.00202
 44 Cu    0.01056   -0.01080   -0.00932
 45 Cu    0.01527   -0.01670   -0.00423
 46 Cu    0.01317   -0.01083   -0.00580
 47 Cu    0.01469   -0.01828   -0.00858
 48 H     0.06047   -0.01111    0.08038
 49 H    -0.39387    0.50392   -0.41472
 50 H     0.07713    0.04660    0.10254
 51 H     0.00217    0.01603    0.00510
 52 H     0.00431    0.01115    0.01205
 53 H     0.01027    0.01922    0.01207
 54 H    -0.00286    0.01545    0.01803
 55 H    -0.01802    0.00329    0.01629
 56 H    -0.02469    0.01831    0.02091
 57 H     0.00018   -0.02307   -0.00953
 58 H    -0.00527   -0.00892   -0.00171
 59 H     0.00882   -0.00250    0.01468
 60 H    -0.02001   -0.00421   -0.00804
 61 H    -0.00009    0.01798    0.02885
 62 H     0.01637    0.02439    0.01373
 63 H    -0.01490    0.01908    0.01784
 64 H     0.00178    0.00583    0.00201
 65 H     0.00116    0.00913    0.01137
 66 O    -0.00837    0.15216    0.09997
 67 O    -0.01501    0.00305    0.00485
 68 O     0.02875   -0.04164    0.00614
 69 O     0.03175    0.02357   -0.00557
 70 O     0.00136   -0.01307    0.01143
 71 O     0.01469   -0.00314   -0.02160
 72 O    -0.03173   -0.03606    0.00118
 73 O    -0.01392    0.00236    0.00762

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157670    1.464495   14.195859    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445428    3.679786   14.183312    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745354    1.464187   14.194268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029359    3.681159   14.204464    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334096    4.345499   16.390507    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024226    2.167194   16.323649    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733546    4.407539   16.264932    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470615    2.171940   16.283007    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735763    5.914228   14.191113    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020424    8.130509   14.190137    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302661    5.887531   14.216355    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583268    8.138626   14.181627    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590406    6.627622   16.273001    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298265    8.831109   16.293340    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026223    6.612569   16.307140    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303935    1.454146   14.194028    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587198    3.685844   14.176005    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175554    4.405534   16.261128    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611500    2.154042   16.291509    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162539    5.910438   14.188195    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450699    8.132032   14.177477    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732414    8.848907   16.266769    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446569    6.629161   16.293908    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164952    8.844037   16.253902    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347007    1.831508   19.718740    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066875    2.952454   17.549317    ( 0.0000,  0.0000,  0.0000)
  50 H      6.627308    2.523915   20.021345    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004191    4.648585   19.662869    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173997    4.536790   18.583258    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731084    3.978186   19.687684    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356819    4.882158   18.541472    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723046    1.501227   20.249574    ( 0.0000,  0.0000,  0.0000)
  56 H      4.638918    3.081257   20.280757    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370634    6.178099   19.675393    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364763    7.070932   18.565375    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099027    6.827289   20.118853    ( 0.0000,  0.0000,  0.0000)
  60 H      3.014586    8.990937   19.657093    ( 0.0000,  0.0000,  0.0000)
  61 H      4.179332    8.911083   18.569853    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801122    8.453727   19.692238    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344988    9.367474   18.542998    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660275    5.895499   20.078004    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603192    7.617835   20.088379    ( 0.0000,  0.0000,  0.0000)
  66 O      7.554301    2.689441   19.610241    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021960    4.605241   19.575251    ( 0.0000,  0.0000,  0.0000)
  68 O      1.352850    0.384891   19.546507    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146777    2.308626   20.656426    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499819    7.023444   19.565008    ( 0.0000,  0.0000,  0.0000)
  71 O      4.028790    8.889439   19.565231    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314989    4.837898   19.545233    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108312    6.767029   20.466750    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:42  -4.36   +inf  -269.992254    3             
iter:   2  07:31:48  -5.64  -3.65  -269.991465    3             
iter:   3  07:32:54  -5.63  -3.80  -269.991285    3             
iter:   4  07:34:01  -5.90  -3.89  -269.991195    2             
iter:   5  07:35:07  -6.02  -3.89  -269.990995    3             
iter:   6  07:36:13  -6.18  -4.22  -269.990945    2             
iter:   7  07:37:19  -5.99  -4.37  -269.991039    2             
iter:   8  07:38:26  -7.35  -4.47  -269.991002    2             
iter:   9  07:39:32  -6.29  -4.56  -269.990937    2             
iter:  10  07:40:38  -7.54  -4.85  -269.990936    2             

Converged after 10 iterations.

Dipole moment: (43.702198, -1.155724, 0.076837) |e|*Ang

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

Kinetic:       -611.158256
Potential:     +457.661856
External:        +0.000000
XC:            -127.191385
Entropy (-ST):   -0.520328
Local:          +10.957013
--------------------------
Free energy:   -270.251099
Extrapolated:  -269.990936

Fermi level: -2.26146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52242    0.23287
  0   296     -2.49019    0.22696
  0   297     -2.34443    0.17408
  0   298     -2.01236    0.01912

  1   295     -2.59632    0.24151
  1   296     -2.54839    0.23658
  1   297     -2.44173    0.21462
  1   298     -2.36261    0.18333



Forces in eV/Ang:
  0 Cu    0.00241   -0.00835    0.03367
  1 Cu   -0.00012   -0.00307    0.05182
  2 Cu    0.00689    0.00077    0.04173
  3 Cu   -0.00269   -0.00155    0.03824
  4 Cu    0.01350   -0.00093   -0.03134
  5 Cu   -0.00746    0.00095    0.00177
  6 Cu   -0.02733   -0.02716   -0.05623
  7 Cu    0.00686   -0.02473   -0.05666
  8 Cu    0.01319   -0.00986   -0.00756
  9 Cu    0.00526   -0.00229   -0.00065
 10 Cu    0.01466   -0.00378   -0.00236
 11 Cu    0.00576   -0.00208    0.00607
 12 Cu    0.04820   -0.07999    0.09722
 13 Cu    0.01451   -0.02441    0.00900
 14 Cu    0.01545   -0.00557   -0.00510
 15 Cu    0.02899   -0.01625   -0.01573
 16 Cu   -0.00482    0.00275    0.05209
 17 Cu    0.00508   -0.00253    0.04235
 18 Cu    0.00420    0.01089    0.02862
 19 Cu   -0.01334    0.00145    0.04469
 20 Cu   -0.01061   -0.05557   -0.00548
 21 Cu    0.01221   -0.01587   -0.01635
 22 Cu   -0.01631    0.01431   -0.06859
 23 Cu    0.00599   -0.00377   -0.00315
 24 Cu   -0.00085   -0.01128   -0.00670
 25 Cu    0.00104   -0.01946    0.01897
 26 Cu    0.00260   -0.00682   -0.00166
 27 Cu    0.00543   -0.02048   -0.00635
 28 Cu    0.00470   -0.03312   -0.01605
 29 Cu    0.01292   -0.03229   -0.00368
 30 Cu   -0.00779    0.00174    0.04981
 31 Cu    0.00319   -0.00091    0.03897
 32 Cu    0.00540   -0.00709   -0.08354
 33 Cu    0.01563   -0.02919   -0.10616
 34 Cu   -0.00219   -0.01219   -0.01610
 35 Cu    0.00601   -0.00126   -0.00930
 36 Cu    0.02971   -0.00602   -0.01236
 37 Cu    0.04012   -0.05263   -0.05640
 38 Cu    0.00329    0.00292    0.04619
 39 Cu    0.01016    0.00393    0.05088
 40 Cu   -0.00505   -0.01771   -0.05859
 41 Cu    0.01306   -0.02205   -0.07126
 42 Cu    0.00377   -0.00701   -0.03560
 43 Cu    0.00189    0.00062   -0.00111
 44 Cu    0.00903   -0.00875   -0.00805
 45 Cu    0.01372   -0.01841   -0.00966
 46 Cu    0.01282   -0.00860   -0.00752
 47 Cu    0.01552   -0.01955   -0.01200
 48 H     0.01573    0.08516    0.05654
 49 H    -0.38992    0.50303   -0.42093
 50 H     0.09237    0.06684    0.08550
 51 H    -0.00701    0.01309    0.00365
 52 H     0.00059    0.01430    0.01399
 53 H    -0.00722   -0.01021    0.01687
 54 H    -0.00574    0.00798   -0.01159
 55 H     0.01028    0.04101    0.04082
 56 H    -0.01674    0.00998    0.02912
 57 H    -0.00467   -0.02217   -0.01044
 58 H    -0.00378   -0.00900    0.00742
 59 H     0.00265   -0.00434    0.01776
 60 H    -0.02047   -0.00379   -0.01068
 61 H    -0.00077    0.01339    0.01391
 62 H     0.00331    0.01122    0.01987
 63 H    -0.01366    0.02125    0.00838
 64 H     0.00249    0.00557    0.00111
 65 H    -0.00079    0.00721    0.00951
 66 O     0.02851    0.00489    0.13864
 67 O    -0.00627    0.00040    0.00338
 68 O     0.04052    0.00415    0.00740
 69 O    -0.01633   -0.01345   -0.02844
 70 O     0.00758   -0.02636    0.00582
 71 O     0.00739    0.00572    0.00241
 72 O     0.00728    0.01588    0.02942
 73 O    -0.00121    0.00510    0.00430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157055    1.464744   14.196662    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444871    3.679955   14.183504    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744787    1.464260   14.194142    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028651    3.681773   14.204015    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332714    4.346663   16.390878    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022428    2.168059   16.322878    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732433    4.408374   16.265059    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469699    2.172427   16.283297    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735613    5.914770   14.191542    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020119    8.130876   14.190253    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302461    5.888061   14.216579    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583255    8.138941   14.181685    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589573    6.628712   16.273239    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297719    8.832285   16.293342    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025650    6.613384   16.307296    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303823    1.454654   14.194236    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586882    3.686020   14.176204    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174509    4.406163   16.261949    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609546    2.155670   16.295046    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162596    5.910609   14.188664    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450633    8.132059   14.177905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732019    8.849613   16.267468    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446042    6.629536   16.294911    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164318    8.845138   16.254729    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350752    1.829667   19.722373    ( 0.0000,  0.0000,  0.0000)
  49 H      7.068452    2.958498   17.552362    ( 0.0000,  0.0000,  0.0000)
  50 H      6.631780    2.521573   20.022005    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005812    4.650532   19.663288    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175658    4.538056   18.583541    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732559    3.979135   19.685615    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358439    4.887508   18.541762    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722599    1.503948   20.249302    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642850    3.083974   20.280475    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368859    6.178488   19.674760    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362663    7.070652   18.564170    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098465    6.828190   20.119840    ( 0.0000,  0.0000,  0.0000)
  60 H      3.014908    8.989856   19.657482    ( 0.0000,  0.0000,  0.0000)
  61 H      4.180914    8.915181   18.571027    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801157    8.450213   19.693082    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344384    9.366770   18.546023    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659783    5.896962   20.078025    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603546    7.619562   20.089405    ( 0.0000,  0.0000,  0.0000)
  66 O      7.557792    2.687514   19.612729    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023099    4.607049   19.575273    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354503    0.380810   19.549078    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150830    2.309088   20.652205    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498303    7.023539   19.564245    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030155    8.890525   19.565597    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314616    4.839187   19.545951    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107535    6.768171   20.467871    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:24  -4.29   +inf  -269.995189    3             
iter:   2  07:43:30  -5.08  -3.44  -269.993277    3             
iter:   3  07:44:36  -5.72  -3.56  -269.992448    3             
iter:   4  07:45:42  -5.90  -3.78  -269.992134    3             
iter:   5  07:46:48  -5.79  -3.99  -269.991899    3             
iter:   6  07:47:55  -6.41  -4.06  -269.991860    3             
iter:   7  07:49:01  -6.10  -4.27  -269.991954    3             
iter:   8  07:50:07  -7.16  -4.40  -269.991959    2             
iter:   9  07:51:14  -6.52  -4.40  -269.991880    2             
iter:  10  07:52:20  -7.89  -4.72  -269.991893    2             

Converged after 10 iterations.

Dipole moment: (43.714188, -1.572262, 0.077116) |e|*Ang

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

Kinetic:       -611.088117
Potential:     +457.607585
External:        +0.000000
XC:            -127.214109
Entropy (-ST):   -0.520374
Local:          +10.962934
--------------------------
Free energy:   -270.252079
Extrapolated:  -269.991893

Fermi level: -2.26120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52215    0.23287
  0   296     -2.49001    0.22697
  0   297     -2.34420    0.17408
  0   298     -2.01238    0.01917

  1   295     -2.59580    0.24149
  1   296     -2.54807    0.23657
  1   297     -2.44171    0.21469
  1   298     -2.36212    0.18321



Forces in eV/Ang:
  0 Cu    0.00245   -0.00888    0.03333
  1 Cu    0.00002   -0.00299    0.05095
  2 Cu    0.00685    0.00051    0.04156
  3 Cu   -0.00292   -0.00143    0.03778
  4 Cu    0.01232   -0.00079   -0.03107
  5 Cu   -0.00905    0.00064    0.00402
  6 Cu   -0.02664   -0.02725   -0.05533
  7 Cu    0.00718   -0.02470   -0.05544
  8 Cu    0.01105   -0.00865   -0.00523
  9 Cu    0.00469   -0.00210    0.00038
 10 Cu    0.01421   -0.00338   -0.00111
 11 Cu    0.00827   -0.00328    0.00998
 12 Cu    0.04963   -0.08256    0.10039
 13 Cu    0.01694   -0.02479    0.01131
 14 Cu    0.01732   -0.00771   -0.00276
 15 Cu    0.02607   -0.01597   -0.01294
 16 Cu   -0.00476    0.00312    0.05106
 17 Cu    0.00505   -0.00266    0.04161
 18 Cu    0.00425    0.01128    0.02757
 19 Cu   -0.01335    0.00143    0.04366
 20 Cu   -0.01050   -0.05514   -0.00458
 21 Cu    0.01217   -0.01468   -0.01604
 22 Cu   -0.01594    0.01468   -0.06669
 23 Cu    0.00498   -0.00492   -0.00437
 24 Cu    0.00028   -0.01024   -0.00597
 25 Cu    0.00222   -0.02080    0.01872
 26 Cu    0.00256   -0.00633   -0.00056
 27 Cu    0.00699   -0.02017   -0.00456
 28 Cu    0.00553   -0.03174   -0.01273
 29 Cu    0.01321   -0.03161   -0.00092
 30 Cu   -0.00775    0.00142    0.04933
 31 Cu    0.00329   -0.00082    0.03844
 32 Cu    0.00569   -0.00654   -0.08136
 33 Cu    0.01488   -0.02977   -0.10388
 34 Cu   -0.00112   -0.01109   -0.01178
 35 Cu    0.00522   -0.00189   -0.00580
 36 Cu    0.02830   -0.00805   -0.00891
 37 Cu    0.04218   -0.05601   -0.06081
 38 Cu    0.00319    0.00321    0.04550
 39 Cu    0.01020    0.00399    0.04993
 40 Cu   -0.00489   -0.01770   -0.05678
 41 Cu    0.01254   -0.02158   -0.07019
 42 Cu    0.00342   -0.00667   -0.03393
 43 Cu   -0.00023    0.00055   -0.00115
 44 Cu    0.00662   -0.00658   -0.00665
 45 Cu    0.01268   -0.01839   -0.00968
 46 Cu    0.01146   -0.00600   -0.00792
 47 Cu    0.01384   -0.01850   -0.01011
 48 H     0.01378    0.09689    0.05180
 49 H    -0.38488    0.50273   -0.42866
 50 H     0.04766    0.06583    0.09733
 51 H    -0.01708    0.01061    0.00102
 52 H    -0.00190    0.01522    0.00782
 53 H    -0.01983   -0.03124    0.02126
 54 H    -0.00911   -0.00047    0.01308
 55 H    -0.01059   -0.00569    0.01554
 56 H    -0.00846   -0.00456    0.03315
 57 H     0.00039   -0.03189   -0.00732
 58 H    -0.00213   -0.00874    0.02294
 59 H    -0.00470   -0.00476    0.01960
 60 H     0.00198   -0.00697   -0.01426
 61 H     0.00312    0.00958   -0.00837
 62 H     0.00623    0.01292    0.02021
 63 H    -0.01077    0.01904    0.00319
 64 H     0.00249    0.00714    0.00186
 65 H    -0.00333    0.00865    0.00389
 66 O     0.09409    0.00750    0.10504
 67 O     0.00062    0.00083    0.01076
 68 O     0.03414    0.01341    0.00148
 69 O    -0.01774    0.05701    0.02222
 70 O     0.00163   -0.01650   -0.00816
 71 O    -0.02918    0.00658    0.02792
 72 O     0.03025    0.03804   -0.01155
 73 O     0.01144    0.00212    0.00156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156477    1.465008   14.197454    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444247    3.680252   14.183881    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744257    1.464404   14.194116    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027945    3.682410   14.203840    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331423    4.347710   16.391936    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020684    2.168807   16.322229    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731536    4.409386   16.265396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468675    2.172923   16.283616    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735368    5.915426   14.191877    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019704    8.131263   14.190386    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302128    5.888546   14.216882    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583175    8.139392   14.181989    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588640    6.629642   16.273488    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297152    8.833372   16.293393    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024943    6.614157   16.307614    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303709    1.455162   14.194368    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586476    3.686164   14.176669    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173662    4.406855   16.262834    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607372    2.157441   16.298330    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162451    5.910972   14.189135    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450460    8.132176   14.178363    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731617    8.850252   16.268062    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445535    6.630066   16.295845    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163684    8.846371   16.255616    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353370    1.828896   19.722867    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069633    2.964653   17.555410    ( 0.0000,  0.0000,  0.0000)
  50 H      6.635423    2.519066   20.022608    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007460    4.652337   19.663669    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177416    4.539949   18.583684    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734190    3.979419   19.683476    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359979    4.893141   18.541977    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721940    1.506420   20.250019    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647527    3.086698   20.281554    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366676    6.177709   19.673610    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360448    7.070161   18.563591    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097607    6.828981   20.121358    ( 0.0000,  0.0000,  0.0000)
  60 H      3.015712    8.988659   19.657471    ( 0.0000,  0.0000,  0.0000)
  61 H      4.182587    8.919523   18.571707    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801458    8.447491   19.694813    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344452    9.365975   18.548798    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659453    5.898816   20.077794    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603680    7.621750   20.090263    ( 0.0000,  0.0000,  0.0000)
  66 O      7.563009    2.683469   19.616188    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024761    4.608247   19.575538    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357362    0.377553   19.551553    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155757    2.311784   20.647854    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496666    7.023020   19.563019    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030645    8.892132   19.567064    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315632    4.841930   19.545812    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107064    6.769471   20.468879    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:41  -4.23   +inf  -269.995413    3             
iter:   2  07:55:47  -5.33  -3.49  -269.993695    3             
iter:   3  07:56:54  -5.65  -3.64  -269.993514    3             
iter:   4  07:58:00  -5.77  -3.72  -269.993020    3             
iter:   5  07:59:06  -5.77  -3.91  -269.992680    3             
iter:   6  08:00:12  -6.18  -4.03  -269.992638    3             
iter:   7  08:01:19  -6.06  -4.28  -269.992762    3             
iter:   8  08:02:25  -7.07  -4.28  -269.992740    2             
iter:   9  08:03:31  -6.25  -4.32  -269.992650    2             
iter:  10  08:04:37  -7.36  -4.57  -269.992662    2             
iter:  11  08:05:44  -7.62  -4.69  -269.992634    2             

Converged after 11 iterations.

Dipole moment: (43.681846, -2.006915, 0.078662) |e|*Ang

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

Kinetic:       -610.912764
Potential:     +457.473496
External:        +0.000000
XC:            -127.257500
Entropy (-ST):   -0.520464
Local:          +10.964366
--------------------------
Free energy:   -270.252866
Extrapolated:  -269.992634

Fermi level: -2.26035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52141    0.23288
  0   296     -2.48913    0.22696
  0   297     -2.34337    0.17410
  0   298     -2.01183    0.01922

  1   295     -2.59454    0.24146
  1   296     -2.54706    0.23655
  1   297     -2.44100    0.21473
  1   298     -2.36090    0.18303



Forces in eV/Ang:
  0 Cu    0.00266   -0.00900    0.03322
  1 Cu   -0.00002   -0.00324    0.05050
  2 Cu    0.00689    0.00036    0.04114
  3 Cu   -0.00268   -0.00167    0.03739
  4 Cu    0.01167   -0.00042   -0.03084
  5 Cu   -0.00977    0.00047    0.00526
  6 Cu   -0.02708   -0.02695   -0.05554
  7 Cu    0.00698   -0.02457   -0.05552
  8 Cu    0.00962   -0.00679   -0.00487
  9 Cu    0.00598   -0.00095   -0.00097
 10 Cu    0.01411   -0.00257   -0.00310
 11 Cu    0.00916   -0.00346    0.01065
 12 Cu    0.05210   -0.08279    0.09938
 13 Cu    0.01660   -0.02439    0.00868
 14 Cu    0.01678   -0.00815   -0.00807
 15 Cu    0.02466   -0.01443   -0.01710
 16 Cu   -0.00500    0.00318    0.05029
 17 Cu    0.00476   -0.00241    0.04104
 18 Cu    0.00451    0.01136    0.02699
 19 Cu   -0.01332    0.00176    0.04300
 20 Cu   -0.01092   -0.05467   -0.00393
 21 Cu    0.01178   -0.01370   -0.01587
 22 Cu   -0.01614    0.01500   -0.06544
 23 Cu    0.00434   -0.00641   -0.00618
 24 Cu    0.00104   -0.01047   -0.00770
 25 Cu    0.00215   -0.02159    0.01730
 26 Cu    0.00163   -0.00773   -0.00277
 27 Cu    0.00966   -0.02074   -0.01025
 28 Cu    0.00513   -0.03309   -0.01605
 29 Cu    0.01335   -0.03167   -0.00526
 30 Cu   -0.00800    0.00129    0.04881
 31 Cu    0.00309   -0.00108    0.03783
 32 Cu    0.00564   -0.00638   -0.08125
 33 Cu    0.01458   -0.02998   -0.10280
 34 Cu   -0.00218   -0.01034   -0.01068
 35 Cu    0.00447   -0.00010   -0.00661
 36 Cu    0.02661   -0.00769   -0.01284
 37 Cu    0.04617   -0.05691   -0.06803
 38 Cu    0.00317    0.00321    0.04489
 39 Cu    0.01047    0.00435    0.04928
 40 Cu   -0.00476   -0.01753   -0.05580
 41 Cu    0.01235   -0.02105   -0.07004
 42 Cu    0.00364   -0.00634   -0.03243
 43 Cu   -0.00079   -0.00010   -0.00220
 44 Cu    0.00601   -0.00580   -0.00782
 45 Cu    0.01138   -0.01924   -0.01360
 46 Cu    0.00962   -0.00507   -0.01375
 47 Cu    0.01280   -0.02023   -0.01483
 48 H     0.09558   -0.04316    0.07597
 49 H    -0.38055    0.50222   -0.43793
 50 H     0.04605    0.06450    0.09489
 51 H    -0.01345    0.00821   -0.00188
 52 H    -0.00414    0.01428    0.01056
 53 H     0.00498   -0.00348    0.01934
 54 H    -0.00810   -0.00589    0.00424
 55 H     0.00295    0.01379    0.02071
 56 H    -0.04649    0.04710    0.00123
 57 H     0.00635   -0.03286   -0.00454
 58 H    -0.00453   -0.00665    0.00479
 59 H     0.00495   -0.00327    0.01310
 60 H    -0.02881   -0.00308   -0.00827
 61 H    -0.00021    0.00499    0.02846
 62 H     0.02573    0.03676    0.01457
 63 H    -0.00685    0.01535    0.00230
 64 H     0.00215    0.00320    0.00375
 65 H     0.00055    0.00335    0.00412
 66 O     0.02105    0.18095    0.07638
 67 O    -0.00976    0.01142    0.00751
 68 O     0.00666   -0.01235   -0.00493
 69 O    -0.00367   -0.03737    0.06596
 70 O     0.00836   -0.01369    0.02369
 71 O     0.01664    0.00685   -0.01898
 72 O    -0.00565   -0.01491    0.00442
 73 O    -0.00580    0.00995    0.00385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155900    1.465364   14.198222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443684    3.680720   14.184364    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743832    1.464627   14.194107    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027328    3.683019   14.204008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330406    4.348608   16.393657    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019125    2.169386   16.321623    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730939    4.410501   16.265771    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467543    2.173455   16.283751    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735011    5.916101   14.192033    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019252    8.131631   14.190458    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301666    5.888919   14.217202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583005    8.139889   14.182457    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587795    6.630319   16.273514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296616    8.834212   16.293332    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024145    6.614845   16.307973    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303579    1.455671   14.194446    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585955    3.686340   14.177453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173069    4.407619   16.263535    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605235    2.159234   16.300889    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162063    5.911519   14.189534    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450154    8.132424   14.178801    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731208    8.850714   16.268382    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445020    6.630784   16.296461    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163054    8.847606   16.256349    ( 0.0000,  0.0000,  0.0000)
  48 H      0.358004    1.823129   19.720067    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069755    2.970487   17.558018    ( 0.0000,  0.0000,  0.0000)
  50 H      6.637560    2.516320   20.023073    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009217    4.653755   19.663846    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179283    4.542271   18.583966    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737160    3.980212   19.681087    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361518    4.898823   18.541687    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721657    1.509450   20.252218    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651297    3.091790   20.282780    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364316    6.175539   19.671993    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357999    7.069561   18.562947    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096893    6.829675   20.123129    ( 0.0000,  0.0000,  0.0000)
  60 H      3.015647    8.987613   19.657313    ( 0.0000,  0.0000,  0.0000)
  61 H      4.184332    8.924063   18.573627    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802909    8.446991   19.697281    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345834    9.364584   18.550979    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659327    5.900909   20.077359    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603733    7.624191   20.090934    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566530    2.685260   19.619007    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026558    4.609058   19.575977    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360320    0.374321   19.553389    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162199    2.312629   20.645676    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495205    7.021896   19.562740    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032230    8.894409   19.567776    ( 0.0000,  0.0000,  0.0000)
  72 O      1.316671    4.843883   19.545345    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106188    6.771271   20.469787    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:29  -4.23   +inf  -269.994450    3             
iter:   2  08:08:35  -5.64  -3.69  -269.994151    2             
iter:   3  08:09:42  -5.10  -3.77  -269.993960    3             
iter:   4  08:10:48  -6.04  -3.93  -269.993684    3             
iter:   5  08:11:54  -6.49  -3.91  -269.993439    2             
iter:   6  08:13:01  -6.13  -4.12  -269.993398    3             
iter:   7  08:14:07  -6.58  -4.33  -269.993383    2             
iter:   8  08:15:13  -7.24  -4.42  -269.993355    2             
iter:   9  08:16:20  -6.82  -4.49  -269.993348    2             
iter:  10  08:17:26  -6.94  -4.67  -269.993396    2             
iter:  11  08:18:32  -7.75  -4.71  -269.993370    2             

Converged after 11 iterations.

Dipole moment: (43.692269, -2.477121, 0.077335) |e|*Ang

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

Kinetic:       -611.497360
Potential:     +457.942215
External:        +0.000000
XC:            -127.133438
Entropy (-ST):   -0.520517
Local:          +10.955472
--------------------------
Free energy:   -270.253628
Extrapolated:  -269.993370

Fermi level: -2.26171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52285    0.23290
  0   296     -2.49046    0.22696
  0   297     -2.34469    0.17408
  0   298     -2.01348    0.01928

  1   295     -2.59559    0.24143
  1   296     -2.54823    0.23653
  1   297     -2.44248    0.21477
  1   298     -2.36203    0.18292



Forces in eV/Ang:
  0 Cu    0.00255   -0.00906    0.03265
  1 Cu   -0.00005   -0.00320    0.04969
  2 Cu    0.00689    0.00027    0.04065
  3 Cu   -0.00276   -0.00170    0.03681
  4 Cu    0.01068    0.00030   -0.03024
  5 Cu   -0.01108    0.00077    0.00640
  6 Cu   -0.02662   -0.02617   -0.05441
  7 Cu    0.00711   -0.02410   -0.05563
  8 Cu    0.00794   -0.00494   -0.00436
  9 Cu    0.00594   -0.00166   -0.00174
 10 Cu    0.01299   -0.00147   -0.00267
 11 Cu    0.01077   -0.00448    0.01145
 12 Cu    0.05273   -0.08212    0.09596
 13 Cu    0.01690   -0.02453    0.00871
 14 Cu    0.01553   -0.00969   -0.00893
 15 Cu    0.02407   -0.01450   -0.01736
 16 Cu   -0.00487    0.00326    0.04970
 17 Cu    0.00481   -0.00248    0.04056
 18 Cu    0.00450    0.01133    0.02638
 19 Cu   -0.01322    0.00175    0.04229
 20 Cu   -0.01046   -0.05445   -0.00330
 21 Cu    0.01184   -0.01340   -0.01578
 22 Cu   -0.01613    0.01463   -0.06365
 23 Cu    0.00378   -0.00841   -0.00650
 24 Cu    0.00286   -0.00967   -0.00718
 25 Cu    0.00319   -0.02230    0.01701
 26 Cu    0.00118   -0.00807   -0.00462
 27 Cu    0.01173   -0.01918   -0.00861
 28 Cu    0.00521   -0.03235   -0.01599
 29 Cu    0.01418   -0.03068   -0.00592
 30 Cu   -0.00786    0.00120    0.04814
 31 Cu    0.00320   -0.00102    0.03736
 32 Cu    0.00604   -0.00593   -0.08006
 33 Cu    0.01373   -0.02966   -0.10035
 34 Cu   -0.00207   -0.00955   -0.00729
 35 Cu    0.00470    0.00058   -0.00692
 36 Cu    0.02504   -0.00745   -0.01415
 37 Cu    0.05026   -0.06042   -0.06985
 38 Cu    0.00307    0.00324    0.04445
 39 Cu    0.01032    0.00443    0.04859
 40 Cu   -0.00522   -0.01731   -0.05500
 41 Cu    0.01162   -0.02055   -0.07050
 42 Cu    0.00277   -0.00642   -0.03153
 43 Cu   -0.00127   -0.00210   -0.00295
 44 Cu    0.00441   -0.00401   -0.00823
 45 Cu    0.00926   -0.01871   -0.01443
 46 Cu    0.00800   -0.00386   -0.01365
 47 Cu    0.01194   -0.02132   -0.01574
 48 H    -0.02420    0.17958    0.05675
 49 H    -0.37530    0.49831   -0.44236
 50 H     0.06377    0.07816    0.08733
 51 H    -0.01484    0.00541   -0.00128
 52 H    -0.00327    0.00991    0.01130
 53 H    -0.00318   -0.01453    0.02641
 54 H    -0.00705   -0.01259    0.00656
 55 H    -0.00052   -0.00465    0.00861
 56 H     0.02489   -0.05661    0.04473
 57 H     0.00858   -0.02682    0.00176
 58 H    -0.00269   -0.00537    0.02500
 59 H     0.01120    0.00078    0.00845
 60 H     0.01181   -0.00222   -0.00594
 61 H     0.00996    0.00438   -0.00836
 62 H    -0.00097   -0.00630    0.01766
 63 H    -0.00541    0.01040   -0.00927
 64 H     0.00128    0.00384    0.01053
 65 H     0.00380    0.00405    0.00118
 66 O     0.16214   -0.09099    0.10334
 67 O    -0.01489    0.01282    0.00529
 68 O     0.01624    0.05641   -0.01252
 69 O    -0.10197    0.09729    0.03406
 70 O     0.01247   -0.01121    0.00096
 71 O    -0.04168    0.00406    0.02470
 72 O     0.00919   -0.00015   -0.00400
 73 O    -0.01066    0.00171    0.00342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155300    1.465883   14.198937    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443293    3.681296   14.184861    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743542    1.464936   14.194145    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026926    3.683483   14.204563    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329793    4.349338   16.395806    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017961    2.169737   16.321137    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730680    4.411560   16.266185    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466384    2.173963   16.283657    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734546    5.916646   14.192003    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018917    8.131986   14.190495    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301161    5.889114   14.217509    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582755    8.140369   14.182977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587258    6.630765   16.273401    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296192    8.834715   16.293165    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023372    6.615462   16.308395    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303440    1.456145   14.194610    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585367    3.686583   14.178598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172785    4.408461   16.263898    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603483    2.160735   16.302338    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161432    5.912141   14.189777    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449659    8.132898   14.179196    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730753    8.850957   16.268403    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444486    6.631726   16.296765    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162467    8.848670   16.256865    ( 0.0000,  0.0000,  0.0000)
  48 H      0.358331    1.823517   19.712081    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067834    2.975423   17.559801    ( 0.0000,  0.0000,  0.0000)
  50 H      6.638517    2.514154   20.023014    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010943    4.654446   19.663785    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181470    4.544436   18.584546    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741113    3.980984   19.678663    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363218    4.904208   18.540893    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721697    1.512026   20.255343    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657747    3.094131   20.286317    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361957    6.172203   19.670229    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355393    7.068970   18.563270    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096739    6.830437   20.124812    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016664    8.986953   19.657185    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186837    8.929020   18.575184    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804171    8.447048   19.700612    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349160    9.361845   18.551502    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659410    5.903213   20.077065    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603869    7.626874   20.091279    ( 0.0000,  0.0000,  0.0000)
  66 O      7.574503    2.679815   19.621874    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028164    4.609302   19.576742    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363659    0.374866   19.553877    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164956    2.318256   20.644701    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494140    7.020317   19.562435    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032008    8.897322   19.570053    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318620    4.845796   19.544130    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104684    6.773162   20.470493    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:21:20  -4.00   +inf  -270.009297    3             
iter:   2  08:22:27  -4.30  -3.10  -270.003165    3             
iter:   3  08:23:33  -5.12  -3.19  -269.994830    3             
iter:   4  08:24:39  -5.40  -3.68  -269.994147    3             
iter:   5  08:25:45  -5.51  -3.82  -269.993652    3             
iter:   6  08:26:52  -6.07  -3.87  -269.993503    2             
iter:   7  08:27:58  -5.64  -4.15  -269.993741    3             
iter:   8  08:29:04  -7.00  -4.17  -269.993647    2             
iter:   9  08:30:10  -6.12  -4.24  -269.993505    2             
iter:  10  08:31:17  -7.11  -4.63  -269.993513    2             
iter:  11  08:32:23  -7.10  -4.70  -269.993470    2             
iter:  12  08:33:29  -7.66  -4.70  -269.993491    2             

Converged after 12 iterations.

Dipole moment: (43.524937, -2.882612, 0.076891) |e|*Ang

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

Kinetic:       -611.143959
Potential:     +457.669981
External:        +0.000000
XC:            -127.226562
Entropy (-ST):   -0.520615
Local:          +10.967355
--------------------------
Free energy:   -270.253799
Extrapolated:  -269.993491

Fermi level: -2.26132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52231    0.23287
  0   296     -2.48988    0.22692
  0   297     -2.34417    0.17401
  0   298     -2.01345    0.01934

  1   295     -2.59484    0.24140
  1   296     -2.54762    0.23650
  1   297     -2.44247    0.21488
  1   298     -2.36138    0.18279



Forces in eV/Ang:
  0 Cu    0.00258   -0.00884    0.03580
  1 Cu    0.00010   -0.00335    0.05243
  2 Cu    0.00674    0.00037    0.04315
  3 Cu   -0.00284   -0.00175    0.03911
  4 Cu    0.01066    0.00017   -0.02774
  5 Cu   -0.01157    0.00103    0.00953
  6 Cu   -0.02706   -0.02641   -0.05163
  7 Cu    0.00710   -0.02371   -0.05368
  8 Cu    0.00852   -0.00520   -0.00713
  9 Cu    0.00744   -0.00176   -0.00344
 10 Cu    0.01263   -0.00192   -0.00418
 11 Cu    0.01047   -0.00433    0.01027
 12 Cu    0.05217   -0.08137    0.09814
 13 Cu    0.01435   -0.02292    0.01124
 14 Cu    0.01429   -0.01117   -0.00829
 15 Cu    0.02728   -0.01237   -0.01457
 16 Cu   -0.00482    0.00291    0.05158
 17 Cu    0.00493   -0.00220    0.04272
 18 Cu    0.00453    0.01112    0.02839
 19 Cu   -0.01319    0.00203    0.04440
 20 Cu   -0.01058   -0.05316   -0.00090
 21 Cu    0.01144   -0.01334   -0.01408
 22 Cu   -0.01659    0.01421   -0.06118
 23 Cu    0.00418   -0.00827   -0.00418
 24 Cu    0.00235   -0.00993   -0.00763
 25 Cu    0.00236   -0.02117    0.01800
 26 Cu    0.00014   -0.00964   -0.00832
 27 Cu    0.01091   -0.01964   -0.00677
 28 Cu    0.00314   -0.03254   -0.01446
 29 Cu    0.01611   -0.03184   -0.00666
 30 Cu   -0.00773    0.00154    0.05072
 31 Cu    0.00312   -0.00128    0.03974
 32 Cu    0.00581   -0.00597   -0.07806
 33 Cu    0.01305   -0.02996   -0.09700
 34 Cu   -0.00472   -0.01063   -0.00876
 35 Cu    0.00482    0.00297   -0.01143
 36 Cu    0.02403   -0.00713   -0.01188
 37 Cu    0.05105   -0.05753   -0.06150
 38 Cu    0.00302    0.00295    0.04617
 39 Cu    0.01019    0.00472    0.05065
 40 Cu   -0.00544   -0.01597   -0.05268
 41 Cu    0.01111   -0.01909   -0.06820
 42 Cu    0.00246   -0.00611   -0.02955
 43 Cu    0.00057   -0.00307   -0.00349
 44 Cu    0.00604   -0.00414   -0.01013
 45 Cu    0.00941   -0.01627   -0.01187
 46 Cu    0.00782   -0.00619   -0.01456
 47 Cu    0.01131   -0.02241   -0.01579
 48 H     0.15881   -0.14152    0.11123
 49 H    -0.37144    0.49533   -0.45480
 50 H     0.19900    0.09052    0.03629
 51 H    -0.01437    0.00563   -0.00203
 52 H    -0.00544    0.00725    0.01786
 53 H     0.00047   -0.02426    0.02413
 54 H    -0.00533   -0.02016   -0.00512
 55 H     0.03011    0.06729    0.03276
 56 H    -0.10915    0.12099   -0.05098
 57 H     0.00902   -0.00915    0.00563
 58 H    -0.00282   -0.00265    0.01401
 59 H    -0.00549    0.00340    0.01131
 60 H    -0.05265    0.00989    0.00240
 61 H     0.00164    0.00175    0.03403
 62 H     0.04468    0.05487   -0.00290
 63 H    -0.00542    0.00585   -0.02034
 64 H    -0.01233   -0.00789    0.00885
 65 H    -0.00003    0.00213    0.00006
 66 O    -0.18682    0.28385    0.10440
 67 O    -0.01629    0.03171   -0.01037
 68 O    -0.03154   -0.04707    0.00518
 69 O     0.02382   -0.19971    0.10645
 70 O     0.01825   -0.01971    0.02358
 71 O     0.05342    0.00081   -0.03455
 72 O    -0.00933   -0.00647    0.01140
 73 O     0.02986    0.00734    0.00261

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H        H    |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.155321    1.465900   14.198883    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443361    3.681306   14.184838    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743577    1.464934   14.194144    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026966    3.683446   14.204614    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329880    4.349295   16.395886    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018051    2.169707   16.321213    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730741    4.411523   16.266207    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466438    2.173966   16.283641    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734542    5.916616   14.192000    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018945    8.131975   14.190487    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301155    5.889091   14.217512    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582741    8.140342   14.182944    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587331    6.630713   16.273396    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296203    8.834631   16.293174    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023413    6.615435   16.308405    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303407    1.456106   14.194603    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585368    3.686623   14.178616    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172852    4.408477   16.263850    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603584    2.160687   16.302155    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161420    5.912140   14.189734    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449651    8.132935   14.179169    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730759    8.850935   16.268383    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444498    6.631737   16.296702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162490    8.848600   16.256826    ( 0.0000,  0.0000,  0.0000)
  48 H      0.359221    1.821640   19.711588    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067226    2.975187   17.559489    ( 0.0000,  0.0000,  0.0000)
  50 H      6.639526    2.514430   20.022423    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010926    4.654271   19.663727    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181535    4.544284   18.584735    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741324    3.980926   19.678596    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363299    4.904087   18.540689    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722107    1.512639   20.255716    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656949    3.095338   20.285779    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361975    6.172193   19.670255    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355364    7.069014   18.563364    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096704    6.830473   20.124788    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016231    8.987190   19.657292    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186926    8.929134   18.575579    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804542    8.447799   19.700546    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349607    9.361451   18.551014    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659321    5.903118   20.077087    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603851    7.626881   20.091218    ( 0.0000,  0.0000,  0.0000)
  66 O      7.571756    2.682086   19.621723    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028117    4.609330   19.576640    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363217    0.374639   19.553708    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165403    2.316208   20.645720    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494277    7.020160   19.562648    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032584    8.897420   19.569777    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318597    4.845701   19.544130    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104981    6.773216   20.470433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:35:45  -4.97   +inf  -269.996981    3             
iter:   2  08:36:52  -5.36  -3.61  -269.996570    3             
iter:   3  08:37:58  -6.12  -3.67  -269.995586    2             
iter:   4  08:39:04  -5.46  -4.12  -269.995447    3             
iter:   5  08:40:11  -6.27  -4.16  -269.995338    2             
iter:   6  08:41:17  -6.29  -4.36  -269.995285    2             
iter:   7  08:42:23  -6.67  -4.54  -269.995278    2             
iter:   8  08:43:29  -7.53  -4.62  -269.995258    2             

Converged after 8 iterations.

Dipole moment: (43.609354, -2.894424, 0.076353) |e|*Ang

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

Kinetic:       -611.289019
Potential:     +457.784274
External:        +0.000000
XC:            -127.184710
Entropy (-ST):   -0.520624
Local:          +10.954508
--------------------------
Free energy:   -270.255570
Extrapolated:  -269.995258

Fermi level: -2.26295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52405    0.23289
  0   296     -2.49159    0.22694
  0   297     -2.34585    0.17403
  0   298     -2.01497    0.01932

  1   295     -2.59654    0.24141
  1   296     -2.54925    0.23650
  1   297     -2.44382    0.21480
  1   298     -2.36301    0.18279



Forces in eV/Ang:
  0 Cu    0.00247   -0.00907    0.02978
  1 Cu   -0.00031   -0.00343    0.04707
  2 Cu    0.00707    0.00023    0.03785
  3 Cu   -0.00267   -0.00194    0.03434
  4 Cu    0.01005    0.00154   -0.02878
  5 Cu   -0.01209    0.00142    0.00763
  6 Cu   -0.02621   -0.02475   -0.05202
  7 Cu    0.00703   -0.02362   -0.05576
  8 Cu    0.00706   -0.00426   -0.00556
  9 Cu    0.00571   -0.00167   -0.00380
 10 Cu    0.01209   -0.00110   -0.00256
 11 Cu    0.01096   -0.00387    0.00962
 12 Cu    0.05222   -0.08250    0.09456
 13 Cu    0.01654   -0.02478    0.00927
 14 Cu    0.01372   -0.01028   -0.01304
 15 Cu    0.02521   -0.01456   -0.01712
 16 Cu   -0.00481    0.00334    0.04763
 17 Cu    0.00485   -0.00231    0.03831
 18 Cu    0.00448    0.01124    0.02427
 19 Cu   -0.01324    0.00197    0.03964
 20 Cu   -0.01024   -0.05489   -0.00216
 21 Cu    0.01180   -0.01343   -0.01453
 22 Cu   -0.01642    0.01386   -0.06140
 23 Cu    0.00395   -0.00837   -0.00510
 24 Cu    0.00291   -0.01055   -0.00567
 25 Cu    0.00297   -0.02143    0.01739
 26 Cu    0.00052   -0.00931   -0.00640
 27 Cu    0.01066   -0.01623   -0.00962
 28 Cu    0.00470   -0.03129   -0.01608
 29 Cu    0.01570   -0.02961   -0.00958
 30 Cu   -0.00792    0.00108    0.04521
 31 Cu    0.00338   -0.00108    0.03505
 32 Cu    0.00642   -0.00544   -0.07894
 33 Cu    0.01279   -0.02844   -0.09713
 34 Cu   -0.00258   -0.00971   -0.00585
 35 Cu    0.00565    0.00202   -0.01187
 36 Cu    0.02404   -0.00730   -0.01619
 37 Cu    0.05133   -0.06037   -0.06389
 38 Cu    0.00305    0.00322    0.04256
 39 Cu    0.01031    0.00475    0.04606
 40 Cu   -0.00558   -0.01728   -0.05406
 41 Cu    0.01089   -0.02041   -0.07018
 42 Cu    0.00183   -0.00651   -0.03014
 43 Cu    0.00032   -0.00359   -0.00426
 44 Cu    0.00503   -0.00489   -0.00895
 45 Cu    0.00977   -0.01669   -0.01420
 46 Cu    0.00816   -0.00442   -0.01633
 47 Cu    0.00932   -0.02125   -0.01788
 48 H     0.05300    0.03784    0.09309
 49 H    -0.37109    0.49256   -0.45409
 50 H     0.11174    0.07904    0.07484
 51 H    -0.01882    0.00464   -0.00044
 52 H    -0.00382    0.00478    0.00825
 53 H    -0.00630   -0.02358    0.02712
 54 H    -0.00639   -0.02266    0.00307
 55 H    -0.00067    0.00746    0.00648
 56 H    -0.03358    0.00409    0.00422
 57 H     0.01138   -0.01254    0.00708
 58 H    -0.00114   -0.00353    0.02052
 59 H     0.00238    0.00286    0.00872
 60 H    -0.01488    0.00850    0.00004
 61 H     0.00557    0.00143    0.00932
 62 H     0.01779    0.01885    0.00371
 63 H    -0.00657    0.00617   -0.01445
 64 H    -0.00694   -0.00252    0.01299
 65 H     0.00253    0.00168    0.00098
 66 O     0.02457    0.09579    0.07668
 67 O    -0.01066    0.02639    0.00561
 68 O    -0.00663    0.00750   -0.00569
 69 O    -0.04235   -0.00674    0.07581
 70 O     0.00882   -0.01530    0.01298
 71 O     0.00453    0.00015   -0.00682
 72 O     0.00067   -0.00368    0.00330
 73 O     0.01370    0.00049    0.00359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155349    1.465949   14.198788    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443484    3.681329   14.184785    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743645    1.464941   14.194163    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027057    3.683372   14.204716    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330070    4.349186   16.396016    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018271    2.169620   16.321356    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730864    4.411454   16.266194    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466529    2.173945   16.283578    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734531    5.916553   14.191982    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019009    8.131943   14.190496    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301149    5.889039   14.217512    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582715    8.140289   14.182897    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587483    6.630643   16.273348    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296245    8.834469   16.293174    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023495    6.615405   16.308391    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303361    1.456035   14.194622    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585382    3.686695   14.178646    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172996    4.408509   16.263694    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603802    2.160552   16.301734    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161393    5.912131   14.189632    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449621    8.133004   14.179127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730775    8.850885   16.268312    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444528    6.631782   16.296544    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162516    8.848465   16.256717    ( 0.0000,  0.0000,  0.0000)
  48 H      0.359842    1.819797   19.710323    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065919    2.974653   17.558821    ( 0.0000,  0.0000,  0.0000)
  50 H      6.640617    2.514879   20.021630    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010843    4.653879   19.663620    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181696    4.543924   18.585000    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741683    3.980806   19.678486    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363462    4.903800   18.540351    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722607    1.513208   20.256181    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656165    3.096484   20.285303    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362042    6.172134   19.670329    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355323    7.069098   18.563640    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096725    6.830544   20.124704    ( 0.0000,  0.0000,  0.0000)
  60 H      3.015765    8.987684   19.657491    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187163    8.929378   18.576113    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805012    8.448974   19.700481    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350546    9.360613   18.550030    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659197    5.902981   20.077186    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603844    7.626889   20.091100    ( 0.0000,  0.0000,  0.0000)
  66 O      7.568444    2.684666   19.621053    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028076    4.609325   19.576640    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362569    0.374806   19.553227    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165558    2.314202   20.647530    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494454    7.019879   19.562982    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033218    8.897621   19.569534    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318676    4.845539   19.544035    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105422    6.773248   20.470317    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:15  -4.77   +inf  -269.997239    3             
iter:   2  08:46:21  -5.44  -3.59  -269.995937    3             
iter:   3  08:47:27  -6.04  -3.72  -269.995377    2             
iter:   4  08:48:34  -5.58  -3.95  -269.995032    3             
iter:   5  08:49:40  -5.94  -4.10  -269.995013    2             
iter:   6  08:50:47  -6.18  -4.43  -269.994925    2             
iter:   7  08:51:53  -6.23  -4.44  -269.994909    2             
iter:   8  08:52:59  -7.54  -4.59  -269.994895    2             

Converged after 8 iterations.

Dipole moment: (43.697834, -2.903402, 0.072535) |e|*Ang

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

Kinetic:       -611.381154
Potential:     +457.843035
External:        +0.000000
XC:            -127.150291
Entropy (-ST):   -0.520621
Local:          +10.953825
--------------------------
Free energy:   -270.255205
Extrapolated:  -269.994895

Fermi level: -2.26426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52529    0.23288
  0   296     -2.49283    0.22692
  0   297     -2.34712    0.17402
  0   298     -2.01628    0.01932

  1   295     -2.59787    0.24141
  1   296     -2.55054    0.23649
  1   297     -2.44552    0.21492
  1   298     -2.36441    0.18284



Forces in eV/Ang:
  0 Cu    0.00237   -0.00888    0.03836
  1 Cu    0.00064   -0.00231    0.05446
  2 Cu    0.00620    0.00022    0.04530
  3 Cu   -0.00342   -0.00072    0.04073
  4 Cu    0.01100   -0.00064   -0.02839
  5 Cu   -0.01167    0.00126    0.00979
  6 Cu   -0.02690   -0.02738   -0.05198
  7 Cu    0.00741   -0.02344   -0.05325
  8 Cu    0.00906   -0.00608   -0.00821
  9 Cu    0.00706   -0.00288   -0.00223
 10 Cu    0.01262   -0.00222   -0.00411
 11 Cu    0.00999   -0.00482    0.01049
 12 Cu    0.05115   -0.07933    0.09897
 13 Cu    0.01301   -0.02090    0.01250
 14 Cu    0.01464   -0.01046   -0.00535
 15 Cu    0.02755   -0.01146   -0.01108
 16 Cu   -0.00442    0.00274    0.05245
 17 Cu    0.00531   -0.00295    0.04399
 18 Cu    0.00435    0.01123    0.02920
 19 Cu   -0.01296    0.00104    0.04558
 20 Cu   -0.01028   -0.05225   -0.00163
 21 Cu    0.01141   -0.01385   -0.01526
 22 Cu   -0.01655    0.01397   -0.06301
 23 Cu    0.00443   -0.00766   -0.00265
 24 Cu    0.00134   -0.00876   -0.00757
 25 Cu    0.00279   -0.02079    0.01953
 26 Cu    0.00067   -0.00895   -0.00859
 27 Cu    0.00963   -0.02137   -0.00339
 28 Cu    0.00345   -0.03294   -0.01432
 29 Cu    0.01633   -0.03368   -0.00427
 30 Cu   -0.00698    0.00163    0.05286
 31 Cu    0.00316   -0.00056    0.04162
 32 Cu    0.00561   -0.00585   -0.07818
 33 Cu    0.01278   -0.03046   -0.09807
 34 Cu   -0.00479   -0.01072   -0.01042
 35 Cu    0.00472    0.00203   -0.01054
 36 Cu    0.02328   -0.00667   -0.00811
 37 Cu    0.05225   -0.05642   -0.05761
 38 Cu    0.00282    0.00303    0.04672
 39 Cu    0.00961    0.00374    0.05195
 40 Cu   -0.00561   -0.01508   -0.05344
 41 Cu    0.01095   -0.01846   -0.06825
 42 Cu    0.00227   -0.00611   -0.03150
 43 Cu    0.00062   -0.00231   -0.00197
 44 Cu    0.00652   -0.00401   -0.01079
 45 Cu    0.00851   -0.01626   -0.01240
 46 Cu    0.00800   -0.00763   -0.01059
 47 Cu    0.01202   -0.02197   -0.01459
 48 H    -0.05611    0.22198    0.07076
 49 H    -0.37311    0.49413   -0.45212
 50 H     0.01263    0.06664    0.11910
 51 H    -0.02128    0.00484   -0.00009
 52 H    -0.00199    0.00395   -0.00024
 53 H    -0.01483   -0.02091    0.02868
 54 H    -0.00702   -0.02306    0.01091
 55 H    -0.02786   -0.04669   -0.01499
 56 H     0.04290   -0.10970    0.06052
 57 H     0.01393   -0.01813    0.00767
 58 H     0.00036   -0.00516    0.02572
 59 H     0.01155    0.00170    0.00597
 60 H     0.02805    0.00558   -0.00355
 61 H     0.01011    0.00226   -0.01809
 62 H    -0.01185   -0.02222    0.01117
 63 H    -0.00662    0.00328   -0.00515
 64 H    -0.00015    0.00429    0.01621
 65 H     0.00681    0.00026    0.00227
 66 O     0.23694   -0.07794    0.04759
 67 O    -0.00801    0.02011    0.01369
 68 O     0.01811    0.06012   -0.02077
 69 O    -0.10282    0.16745    0.04189
 70 O     0.00574   -0.00667    0.00329
 71 O    -0.04794   -0.00270    0.02274
 72 O     0.00985   -0.00362   -0.00736
 73 O    -0.00682   -0.00376    0.00308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155356    1.465950   14.198773    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443499    3.681329   14.184783    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743654    1.464940   14.194164    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027065    3.683362   14.204729    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330090    4.349178   16.396040    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018290    2.169618   16.321381    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730879    4.411447   16.266206    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466543    2.173948   16.283583    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734531    5.916548   14.191986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019013    8.131944   14.190494    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301149    5.889035   14.217517    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582713    8.140285   14.182889    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587497    6.630626   16.273355    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296248    8.834448   16.293178    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023505    6.615394   16.308398    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303352    1.456025   14.194615    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585382    3.686703   14.178651    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173010    4.408514   16.263693    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603828    2.160544   16.301700    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161391    5.912132   14.189625    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449621    8.133013   14.179118    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730774    8.850881   16.268306    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444531    6.631781   16.296538    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162524    8.848450   16.256710    ( 0.0000,  0.0000,  0.0000)
  48 H      0.359541    1.820214   19.710110    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065763    2.974595   17.558750    ( 0.0000,  0.0000,  0.0000)
  50 H      6.640408    2.514886   20.021687    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010827    4.653832   19.663610    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181721    4.543876   18.584992    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741692    3.980798   19.678478    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363479    4.903765   18.540339    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722565    1.513076   20.256151    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656340    3.096214   20.285443    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362058    6.172112   19.670341    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355323    7.069103   18.563689    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096758    6.830549   20.124685    ( 0.0000,  0.0000,  0.0000)
  60 H      3.015856    8.987734   19.657502    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187204    8.929409   18.576078    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804966    8.448974   19.700497    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350651    9.360512   18.549944    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659205    5.902987   20.077210    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603857    7.626885   20.091091    ( 0.0000,  0.0000,  0.0000)
  66 O      7.568799    2.684347   19.620872    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028081    4.609302   19.576683    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362580    0.375006   19.553129    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165363    2.314603   20.647623    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494457    7.019873   19.562988    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033112    8.897636   19.569610    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318719    4.845526   19.543991    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105406    6.773233   20.470303    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:58:01  -4.75   +inf  -269.998780    2             
iter:   2  08:59:07  -5.19  -3.62  -269.997332    2             
iter:   3  09:00:14  -5.93  -3.68  -269.995789    2             
iter:   4  09:01:20  -5.51  -4.34  -269.995307    2             
iter:   5  09:02:26  -6.82  -4.78  -269.995307    2             
iter:   6  09:03:33  -7.34  -4.95  -269.995286    2             
iter:   7  09:04:39  -7.77  -4.83  -269.995278    2             

Converged after 7 iterations.

Dipole moment: (43.684411, -2.900050, 0.074007) |e|*Ang

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

Kinetic:       -611.368641
Potential:     +457.828286
External:        +0.000000
XC:            -127.157352
Entropy (-ST):   -0.520624
Local:          +10.962741
--------------------------
Free energy:   -270.255590
Extrapolated:  -269.995278

Fermi level: -2.26410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52520    0.23289
  0   296     -2.49274    0.22694
  0   297     -2.34699    0.17403
  0   298     -2.01608    0.01931

  1   295     -2.59772    0.24141
  1   296     -2.55038    0.23649
  1   297     -2.44511    0.21484
  1   298     -2.36423    0.18283



Forces in eV/Ang:
  0 Cu    0.00246   -0.00899    0.03308
  1 Cu    0.00004   -0.00302    0.05012
  2 Cu    0.00677    0.00023    0.04081
  3 Cu   -0.00289   -0.00149    0.03691
  4 Cu    0.01066    0.00079   -0.02885
  5 Cu   -0.01177    0.00136    0.00829
  6 Cu   -0.02654   -0.02574   -0.05211
  7 Cu    0.00719   -0.02361   -0.05492
  8 Cu    0.00801   -0.00513   -0.00641
  9 Cu    0.00596   -0.00239   -0.00327
 10 Cu    0.01218   -0.00153   -0.00337
 11 Cu    0.01039   -0.00405    0.00904
 12 Cu    0.05206   -0.08234    0.09639
 13 Cu    0.01521   -0.02339    0.01032
 14 Cu    0.01354   -0.01099   -0.01035
 15 Cu    0.02651   -0.01361   -0.01688
 16 Cu   -0.00475    0.00310    0.04977
 17 Cu    0.00499   -0.00252    0.04063
 18 Cu    0.00447    0.01126    0.02646
 19 Cu   -0.01321    0.00163    0.04209
 20 Cu   -0.01041   -0.05395   -0.00214
 21 Cu    0.01157   -0.01366   -0.01499
 22 Cu   -0.01662    0.01389   -0.06237
 23 Cu    0.00426   -0.00789   -0.00486
 24 Cu    0.00198   -0.00992   -0.00718
 25 Cu    0.00282   -0.02127    0.01774
 26 Cu    0.00075   -0.00875   -0.00761
 27 Cu    0.01007   -0.01817   -0.00748
 28 Cu    0.00423   -0.03139   -0.01532
 29 Cu    0.01606   -0.03139   -0.00768
 30 Cu   -0.00761    0.00133    0.04831
 31 Cu    0.00325   -0.00092    0.03768
 32 Cu    0.00595   -0.00559   -0.07883
 33 Cu    0.01277   -0.02917   -0.09788
 34 Cu   -0.00301   -0.01021   -0.00833
 35 Cu    0.00564    0.00172   -0.01208
 36 Cu    0.02426   -0.00785   -0.01414
 37 Cu    0.05121   -0.05811   -0.06313
 38 Cu    0.00301    0.00314    0.04438
 39 Cu    0.01013    0.00436    0.04848
 40 Cu   -0.00557   -0.01649   -0.05419
 41 Cu    0.01104   -0.01974   -0.06960
 42 Cu    0.00221   -0.00629   -0.03105
 43 Cu    0.00075   -0.00307   -0.00376
 44 Cu    0.00577   -0.00470   -0.01021
 45 Cu    0.00908   -0.01547   -0.01329
 46 Cu    0.00815   -0.00584   -0.01411
 47 Cu    0.01092   -0.02062   -0.01599
 48 H    -0.03836    0.19442    0.07505
 49 H    -0.37235    0.49352   -0.45263
 50 H     0.02512    0.06743    0.11356
 51 H    -0.01977    0.00664   -0.00114
 52 H    -0.00298    0.00576    0.00176
 53 H    -0.01594   -0.02042    0.02805
 54 H    -0.00721   -0.02175    0.01000
 55 H    -0.02158   -0.03511   -0.01069
 56 H     0.03007   -0.08855    0.05100
 57 H     0.01389   -0.01729    0.00670
 58 H     0.00053   -0.00462    0.02357
 59 H     0.00995    0.00158    0.00596
 60 H     0.02222    0.00432   -0.00412
 61 H     0.00839    0.00119   -0.01487
 62 H    -0.00692   -0.01737    0.00845
 63 H    -0.00868    0.00354   -0.00450
 64 H    -0.00048    0.00389    0.01464
 65 H     0.00678    0.00005    0.00182
 66 O     0.22019   -0.06279    0.05067
 67 O    -0.01092    0.02678    0.00872
 68 O     0.01990    0.04544   -0.02254
 69 O    -0.08736    0.14551    0.03991
 70 O     0.00608   -0.00510    0.00632
 71 O    -0.04047   -0.00179    0.02118
 72 O     0.00637   -0.00090   -0.00666
 73 O    -0.00591   -0.00150    0.00167

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155368    1.465957   14.198746    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443526    3.681330   14.184777    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743669    1.464941   14.194167    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027083    3.683344   14.204752    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330132    4.349156   16.396078    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018335    2.169608   16.321424    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730906    4.411433   16.266217    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466568    2.173948   16.283579    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734530    5.916536   14.191986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019022    8.131941   14.190492    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301148    5.889024   14.217521    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582709    8.140277   14.182875    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587528    6.630601   16.273357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296257    8.834411   16.293183    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023526    6.615378   16.308405    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303339    1.456006   14.194608    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585386    3.686717   14.178657    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173041    4.408521   16.263673    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603879    2.160526   16.301615    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161387    5.912132   14.189606    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449618    8.133030   14.179104    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730772    8.850875   16.268292    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444538    6.631785   16.296516    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162537    8.848422   16.256693    ( 0.0000,  0.0000,  0.0000)
  48 H      0.358982    1.820980   19.709695    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065454    2.974472   17.558608    ( 0.0000,  0.0000,  0.0000)
  50 H      6.640021    2.514904   20.021786    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010797    4.653741   19.663588    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181769    4.543785   18.584983    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741707    3.980784   19.678461    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363513    4.903697   18.540313    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722499    1.512842   20.256102    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656657    3.095729   20.285698    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362090    6.172069   19.670362    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355325    7.069115   18.563782    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096820    6.830559   20.124645    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016022    8.987830   19.657524    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187282    8.929468   18.576016    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804887    8.448985   19.700523    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350855    9.360309   18.549772    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659222    5.903000   20.077254    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603883    7.626877   20.091072    ( 0.0000,  0.0000,  0.0000)
  66 O      7.569468    2.683744   19.620517    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028084    4.609275   19.576755    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362606    0.375368   19.552926    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165014    2.315350   20.647804    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494463    7.019867   19.563009    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032920    8.897669   19.569759    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318796    4.845507   19.543903    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105377    6.773210   20.470272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:06:24  -5.57   +inf  -269.997109    3             
iter:   2  09:07:31  -5.49  -3.70  -269.996503    2             
iter:   3  09:08:37  -6.29  -3.83  -269.995991    2             
iter:   4  09:09:43  -5.98  -4.38  -269.995848    3             
iter:   5  09:10:50  -7.32  -4.54  -269.995845    2             
iter:   6  09:11:56  -6.93  -4.49  -269.995862    2             
iter:   7  09:13:02  -7.13  -4.94  -269.995885    2             
iter:   8  09:14:09  -8.52  -5.07  -269.995886    2             

Converged after 8 iterations.

Dipole moment: (43.660206, -2.893524, 0.073160) |e|*Ang

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

Kinetic:       -611.510752
Potential:     +457.962709
External:        +0.000000
XC:            -127.151434
Entropy (-ST):   -0.520557
Local:          +10.963869
--------------------------
Free energy:   -270.256164
Extrapolated:  -269.995886

Fermi level: -2.26432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52534    0.23288
  0   296     -2.49294    0.22693
  0   297     -2.34717    0.17401
  0   298     -2.01642    0.01934

  1   295     -2.59794    0.24141
  1   296     -2.55059    0.23649
  1   297     -2.44541    0.21487
  1   298     -2.36453    0.18287



Forces in eV/Ang:
  0 Cu    0.00250   -0.00889    0.03393
  1 Cu   -0.00014   -0.00336    0.05097
  2 Cu    0.00688    0.00035    0.04183
  3 Cu   -0.00281   -0.00183    0.03802
  4 Cu    0.01043    0.00090   -0.02743
  5 Cu   -0.01171    0.00145    0.00898
  6 Cu   -0.02632   -0.02532   -0.05038
  7 Cu    0.00693   -0.02367   -0.05430
  8 Cu    0.00780   -0.00465   -0.00520
  9 Cu    0.00570   -0.00231   -0.00236
 10 Cu    0.01183   -0.00105   -0.00227
 11 Cu    0.01031   -0.00375    0.00961
 12 Cu    0.05136   -0.08231    0.09839
 13 Cu    0.01574   -0.02386    0.01359
 14 Cu    0.01337   -0.01116   -0.00721
 15 Cu    0.02562   -0.01364   -0.01403
 16 Cu   -0.00474    0.00312    0.05107
 17 Cu    0.00493   -0.00228    0.04179
 18 Cu    0.00451    0.01109    0.02768
 19 Cu   -0.01315    0.00197    0.04326
 20 Cu   -0.01035   -0.05439   -0.00098
 21 Cu    0.01179   -0.01368   -0.01301
 22 Cu   -0.01667    0.01382   -0.06050
 23 Cu    0.00431   -0.00830   -0.00420
 24 Cu    0.00190   -0.01042   -0.00628
 25 Cu    0.00271   -0.02149    0.01783
 26 Cu    0.00095   -0.00877   -0.00645
 27 Cu    0.01017   -0.01759   -0.00414
 28 Cu    0.00457   -0.03004   -0.01143
 29 Cu    0.01538   -0.03099   -0.00464
 30 Cu   -0.00776    0.00131    0.04924
 31 Cu    0.00334   -0.00114    0.03883
 32 Cu    0.00619   -0.00555   -0.07775
 33 Cu    0.01280   -0.02887   -0.09597
 34 Cu   -0.00237   -0.00951   -0.00696
 35 Cu    0.00594    0.00121   -0.01139
 36 Cu    0.02474   -0.00841   -0.01173
 37 Cu    0.05137   -0.05928   -0.06103
 38 Cu    0.00296    0.00306    0.04577
 39 Cu    0.01015    0.00475    0.04962
 40 Cu   -0.00555   -0.01671   -0.05295
 41 Cu    0.01099   -0.01988   -0.06818
 42 Cu    0.00203   -0.00642   -0.02920
 43 Cu    0.00088   -0.00350   -0.00350
 44 Cu    0.00566   -0.00495   -0.00933
 45 Cu    0.00953   -0.01524   -0.00877
 46 Cu    0.00863   -0.00566   -0.01120
 47 Cu    0.01028   -0.01962   -0.01243
 48 H    -0.00422    0.13649    0.08076
 49 H    -0.37250    0.49287   -0.45271
 50 H     0.05415    0.07187    0.10083
 51 H    -0.01820    0.00681   -0.00121
 52 H    -0.00365    0.00620    0.00584
 53 H    -0.01386   -0.02055    0.02702
 54 H    -0.00704   -0.02164    0.00787
 55 H    -0.00945   -0.01144    0.00041
 56 H     0.00284   -0.04794    0.03218
 57 H     0.01350   -0.01619    0.00641
 58 H     0.00034   -0.00440    0.02144
 59 H     0.00832    0.00131    0.00656
 60 H     0.00948    0.00561   -0.00333
 61 H     0.00650    0.00117   -0.00625
 62 H     0.00145   -0.00501    0.00606
 63 H    -0.00880    0.00430   -0.00616
 64 H    -0.00200    0.00172    0.01333
 65 H     0.00630   -0.00070    0.00233
 66 O     0.15205   -0.00699    0.05778
 67 O    -0.01131    0.02760    0.00229
 68 O     0.01381    0.02772   -0.01873
 69 O    -0.06805    0.07784    0.04429
 70 O     0.00669   -0.00591    0.00740
 71 O    -0.02320   -0.00004    0.01021
 72 O     0.00368   -0.00172   -0.00454
 73 O    -0.00260    0.00146    0.00180

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155383    1.465969   14.198711    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443566    3.681332   14.184769    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743691    1.464944   14.194177    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027111    3.683319   14.204786    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330196    4.349116   16.396142    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018409    2.169587   16.321498    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730946    4.411408   16.266237    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466602    2.173946   16.283572    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734529    5.916517   14.191985    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019037    8.131934   14.190493    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301147    5.889007   14.217525    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582704    8.140265   14.182858    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587576    6.630568   16.273365    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296272    8.834360   16.293203    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023555    6.615358   16.308419    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303323    1.455980   14.194604    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585394    3.686737   14.178665    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173093    4.408528   16.263641    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603956    2.160491   16.301482    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161382    5.912131   14.189576    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449612    8.133053   14.179084    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730773    8.850868   16.268283    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444551    6.631793   16.296486    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162553    8.848385   16.256676    ( 0.0000,  0.0000,  0.0000)
  48 H      0.358249    1.821942   19.709076    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064976    2.974278   17.558388    ( 0.0000,  0.0000,  0.0000)
  50 H      6.639531    2.514946   20.021889    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010758    4.653602   19.663552    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181839    4.543648   18.584988    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741735    3.980763   19.678429    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363566    4.903595   18.540265    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722447    1.512574   20.256068    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657041    3.095138   20.286018    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362140    6.172007   19.670393    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355328    7.069134   18.563916    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096908    6.830573   20.124585    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016231    8.987982   19.657558    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187394    8.929558   18.575953    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804798    8.449049   19.700550    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351168    9.359997   18.549504    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659242    5.903011   20.077316    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603921    7.626860   20.091043    ( 0.0000,  0.0000,  0.0000)
  66 O      7.570263    2.683007   19.619992    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028086    4.609243   19.576836    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362632    0.375852   19.552619    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164557    2.316255   20.648094    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494475    7.019857   19.563048    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032689    8.897729   19.569951    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318902    4.845479   19.543774    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105343    6.773187   20.470222    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:15:54  -5.56   +inf  -269.996532    3             
iter:   2  09:17:01  -5.99  -3.89  -269.996531    2             
iter:   3  09:18:07  -6.71  -4.04  -269.996271    2             
iter:   4  09:19:13  -5.93  -4.36  -269.996346    2             
iter:   5  09:20:19  -7.03  -4.56  -269.996273    2             
iter:   6  09:21:26  -6.78  -4.73  -269.996231    2             
iter:   7  09:22:32  -7.00  -4.91  -269.996231    2             
iter:   8  09:23:38  -8.46  -5.05  -269.996225    2             

Converged after 8 iterations.

Dipole moment: (43.630046, -2.887171, 0.074341) |e|*Ang

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

Kinetic:       -611.262747
Potential:     +457.748601
External:        +0.000000
XC:            -127.186525
Entropy (-ST):   -0.520604
Local:          +10.964749
--------------------------
Free energy:   -270.256527
Extrapolated:  -269.996225

Fermi level: -2.26351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52452    0.23288
  0   296     -2.49211    0.22693
  0   297     -2.34640    0.17403
  0   298     -2.01552    0.01932

  1   295     -2.59712    0.24141
  1   296     -2.54976    0.23649
  1   297     -2.44457    0.21486
  1   298     -2.36365    0.18283



Forces in eV/Ang:
  0 Cu    0.00246   -0.00920    0.03489
  1 Cu    0.00017   -0.00267    0.05183
  2 Cu    0.00667    0.00006    0.04239
  3 Cu   -0.00300   -0.00109    0.03837
  4 Cu    0.01085    0.00074   -0.02866
  5 Cu   -0.01175    0.00135    0.00887
  6 Cu   -0.02660   -0.02601   -0.05182
  7 Cu    0.00734   -0.02363   -0.05440
  8 Cu    0.00820   -0.00547   -0.00639
  9 Cu    0.00573   -0.00281   -0.00334
 10 Cu    0.01212   -0.00159   -0.00371
 11 Cu    0.01022   -0.00437    0.00846
 12 Cu    0.05211   -0.08249    0.09780
 13 Cu    0.01477   -0.02306    0.01130
 14 Cu    0.01349   -0.01161   -0.00872
 15 Cu    0.02692   -0.01303   -0.01622
 16 Cu   -0.00475    0.00314    0.05106
 17 Cu    0.00509   -0.00276    0.04202
 18 Cu    0.00444    0.01146    0.02780
 19 Cu   -0.01330    0.00129    0.04362
 20 Cu   -0.01045   -0.05372   -0.00205
 21 Cu    0.01136   -0.01375   -0.01522
 22 Cu   -0.01662    0.01389   -0.06271
 23 Cu    0.00417   -0.00775   -0.00543
 24 Cu    0.00177   -0.00937   -0.00820
 25 Cu    0.00304   -0.02123    0.01728
 26 Cu    0.00098   -0.00826   -0.00807
 27 Cu    0.01001   -0.01901   -0.00609
 28 Cu    0.00410   -0.03086   -0.01466
 29 Cu    0.01636   -0.03189   -0.00635
 30 Cu   -0.00753    0.00127    0.05001
 31 Cu    0.00320   -0.00066    0.03924
 32 Cu    0.00580   -0.00566   -0.07842
 33 Cu    0.01275   -0.02921   -0.09777
 34 Cu   -0.00300   -0.01032   -0.00947
 35 Cu    0.00576    0.00133   -0.01236
 36 Cu    0.02384   -0.00826   -0.01274
 37 Cu    0.05100   -0.05717   -0.06146
 38 Cu    0.00306    0.00325    0.04555
 39 Cu    0.01014    0.00401    0.04992
 40 Cu   -0.00553   -0.01631   -0.05404
 41 Cu    0.01105   -0.01978   -0.06933
 42 Cu    0.00238   -0.00622   -0.03129
 43 Cu    0.00088   -0.00294   -0.00393
 44 Cu    0.00582   -0.00445   -0.01084
 45 Cu    0.00928   -0.01475   -0.01189
 46 Cu    0.00770   -0.00634   -0.01294
 47 Cu    0.01107   -0.02040   -0.01628
 48 H     0.03891    0.06336    0.08823
 49 H    -0.37349    0.49401   -0.45299
 50 H     0.08955    0.07725    0.08547
 51 H    -0.01643    0.00711   -0.00133
 52 H    -0.00426    0.00674    0.00958
 53 H    -0.01130   -0.02069    0.02559
 54 H    -0.00693   -0.02148    0.00420
 55 H     0.00483    0.01684    0.01382
 56 H    -0.03039    0.00150    0.00934
 57 H     0.01300   -0.01492    0.00593
 58 H     0.00005   -0.00437    0.01787
 59 H     0.00610    0.00082    0.00740
 60 H    -0.00617    0.00716   -0.00233
 61 H     0.00408    0.00114    0.00379
 62 H     0.01151    0.00967    0.00323
 63 H    -0.00895    0.00536   -0.00911
 64 H    -0.00380   -0.00080    0.01170
 65 H     0.00556   -0.00165    0.00302
 66 O     0.06718    0.06407    0.07043
 67 O    -0.01239    0.02905   -0.00210
 68 O     0.00639    0.00555   -0.01042
 69 O    -0.04308   -0.00451    0.05049
 70 O     0.00819   -0.00758    0.01255
 71 O    -0.00310    0.00155    0.00036
 72 O    -0.00005   -0.00291    0.00082
 73 O     0.00182    0.00465    0.00231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155405    1.465986   14.198662    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443619    3.681333   14.184755    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743721    1.464948   14.194190    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027149    3.683282   14.204830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330289    4.349057   16.396230    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018513    2.169557   16.321601    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731000    4.411373   16.266261    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466652    2.173943   16.283556    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734527    5.916492   14.191979    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019057    8.131925   14.190490    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301147    5.888982   14.217528    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582698    8.140251   14.182832    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587643    6.630521   16.273371    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296293    8.834290   16.293227    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023598    6.615330   16.308436    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303302    1.455942   14.194594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585406    3.686763   14.178671    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173163    4.408536   16.263593    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604060    2.160448   16.301294    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161375    5.912129   14.189531    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449603    8.133086   14.179053    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730774    8.850861   16.268269    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444567    6.631805   16.296441    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162576    8.848334   16.256644    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357482    1.822852   19.708257    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064304    2.974006   17.558082    ( 0.0000,  0.0000,  0.0000)
  50 H      6.639059    2.515035   20.021940    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010714    4.653410   19.663500    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181931    4.543459   18.585022    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741786    3.980735   19.678373    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363642    4.903455   18.540177    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722464    1.512375   20.256102    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657376    3.094614   20.286326    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362206    6.171930   19.670433    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355331    7.069162   18.564085    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097018    6.830590   20.124505    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016429    8.988204   19.657613    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187534    8.929684   18.575928    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804733    8.449225   19.700570    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351602    9.359566   18.549115    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659260    5.903012   20.077392    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603970    7.626831   20.091006    ( 0.0000,  0.0000,  0.0000)
  66 O      7.570882    2.682383   19.619322    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028084    4.609212   19.576907    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362628    0.376393   19.552224    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164072    2.317029   20.648530    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494498    7.019838   19.563126    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032489    8.897824   19.570153    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319024    4.845435   19.543618    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105322    6.773177   20.470153    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:25:24  -5.35   +inf  -269.997282    3             
iter:   2  09:26:30  -5.68  -3.81  -269.996747    2             
iter:   3  09:27:36  -6.46  -3.90  -269.996428    2             
iter:   4  09:28:42  -5.72  -4.42  -269.996350    3             
iter:   5  09:29:48  -6.95  -4.55  -269.996269    2             
iter:   6  09:30:55  -6.87  -4.63  -269.996265    2             
iter:   7  09:32:01  -7.17  -4.96  -269.996289    2             
iter:   8  09:33:07  -7.90  -5.09  -269.996301    2             

Converged after 8 iterations.

Dipole moment: (43.602976, -2.882736, 0.074016) |e|*Ang

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

Kinetic:       -611.352743
Potential:     +457.839113
External:        +0.000000
XC:            -127.186791
Entropy (-ST):   -0.520550
Local:          +10.964395
--------------------------
Free energy:   -270.256576
Extrapolated:  -269.996301

Fermi level: -2.26355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52453    0.23287
  0   296     -2.49219    0.22694
  0   297     -2.34643    0.17402
  0   298     -2.01565    0.01933

  1   295     -2.59718    0.24141
  1   296     -2.54979    0.23649
  1   297     -2.44465    0.21487
  1   298     -2.36377    0.18287



Forces in eV/Ang:
  0 Cu    0.00262   -0.00884    0.03455
  1 Cu   -0.00020   -0.00339    0.05153
  2 Cu    0.00687    0.00033    0.04241
  3 Cu   -0.00266   -0.00182    0.03855
  4 Cu    0.01061    0.00079   -0.02722
  5 Cu   -0.01142    0.00138    0.00901
  6 Cu   -0.02644   -0.02528   -0.05005
  7 Cu    0.00672   -0.02386   -0.05424
  8 Cu    0.00786   -0.00497   -0.00546
  9 Cu    0.00565   -0.00212   -0.00273
 10 Cu    0.01204   -0.00123   -0.00287
 11 Cu    0.01008   -0.00327    0.00893
 12 Cu    0.05083   -0.08206    0.09729
 13 Cu    0.01591   -0.02378    0.01289
 14 Cu    0.01338   -0.01069   -0.00837
 15 Cu    0.02572   -0.01360   -0.01488
 16 Cu   -0.00479    0.00316    0.05153
 17 Cu    0.00483   -0.00231    0.04231
 18 Cu    0.00460    0.01105    0.02814
 19 Cu   -0.01310    0.00197    0.04380
 20 Cu   -0.01050   -0.05449   -0.00076
 21 Cu    0.01183   -0.01363   -0.01256
 22 Cu   -0.01687    0.01397   -0.06033
 23 Cu    0.00465   -0.00779   -0.00432
 24 Cu    0.00145   -0.01092   -0.00675
 25 Cu    0.00243   -0.02123    0.01763
 26 Cu    0.00093   -0.00897   -0.00665
 27 Cu    0.00968   -0.01758   -0.00553
 28 Cu    0.00446   -0.02989   -0.01249
 29 Cu    0.01509   -0.03110   -0.00605
 30 Cu   -0.00788    0.00128    0.04986
 31 Cu    0.00325   -0.00111    0.03931
 32 Cu    0.00613   -0.00573   -0.07770
 33 Cu    0.01289   -0.02880   -0.09590
 34 Cu   -0.00227   -0.00944   -0.00756
 35 Cu    0.00588    0.00112   -0.01210
 36 Cu    0.02506   -0.00823   -0.01290
 37 Cu    0.05095   -0.05893   -0.06038
 38 Cu    0.00293    0.00310    0.04621
 39 Cu    0.01019    0.00475    0.05013
 40 Cu   -0.00553   -0.01666   -0.05282
 41 Cu    0.01112   -0.01981   -0.06776
 42 Cu    0.00214   -0.00632   -0.02898
 43 Cu    0.00116   -0.00311   -0.00376
 44 Cu    0.00619   -0.00567   -0.00976
 45 Cu    0.01014   -0.01546   -0.00910
 46 Cu    0.00919   -0.00591   -0.01232
 47 Cu    0.01010   -0.01947   -0.01412
 48 H     0.07870   -0.00445    0.09504
 49 H    -0.37355    0.49256   -0.45354
 50 H     0.12170    0.08191    0.07161
 51 H    -0.01479    0.00745   -0.00124
 52 H    -0.00482    0.00723    0.01261
 53 H    -0.00893   -0.02090    0.02434
 54 H    -0.00673   -0.02127    0.00173
 55 H     0.01603    0.03955    0.02478
 56 H    -0.05956    0.04450   -0.01046
 57 H     0.01229   -0.01324    0.00561
 58 H    -0.00015   -0.00408    0.01507
 59 H     0.00391    0.00041    0.00836
 60 H    -0.01996    0.00863   -0.00154
 61 H     0.00172    0.00117    0.01335
 62 H     0.02030    0.02273    0.00072
 63 H    -0.00943    0.00663   -0.01149
 64 H    -0.00541   -0.00282    0.01025
 65 H     0.00455   -0.00202    0.00356
 66 O    -0.01254    0.13134    0.08036
 67 O    -0.01309    0.02952   -0.00636
 68 O    -0.00036   -0.01397   -0.00475
 69 O    -0.01968   -0.07575    0.05614
 70 O     0.00947   -0.00906    0.01505
 71 O     0.01531    0.00242   -0.01185
 72 O    -0.00294   -0.00391    0.00478
 73 O     0.00637    0.00688    0.00282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155431    1.466007   14.198605    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443683    3.681337   14.184740    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743757    1.464955   14.194207    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027196    3.683240   14.204884    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330399    4.348983   16.396337    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018645    2.169519   16.321732    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731065    4.411331   16.266289    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466709    2.173937   16.283536    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734526    5.916461   14.191972    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019080    8.131910   14.190488    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301145    5.888952   14.217531    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582691    8.140233   14.182805    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587724    6.630468   16.273379    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296320    8.834209   16.293262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023647    6.615298   16.308455    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303279    1.455899   14.194586    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585423    3.686795   14.178677    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173253    4.408545   16.263531    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604186    2.160392   16.301065    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161368    5.912126   14.189474    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449594    8.133123   14.179018    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730779    8.850854   16.268259    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444590    6.631820   16.296386    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162601    8.848275   16.256608    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356835    1.823468   19.707307    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063476    2.973667   17.557705    ( 0.0000,  0.0000,  0.0000)
  50 H      6.638720    2.515181   20.021896    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010673    4.653176   19.663436    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182038    4.543231   18.585095    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741864    3.980701   19.678294    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363738    4.903286   18.540050    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722582    1.512319   20.256231    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657562    3.094305   20.286550    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362284    6.171847   19.670480    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355333    7.069199   18.564271    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097138    6.830608   20.124413    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016567    8.988487   19.657685    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187688    8.929838   18.575969    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804719    8.449538   19.700575    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352130    9.359047   18.548625    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659270    5.902997   20.077474    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604025    7.626790   20.090965    ( 0.0000,  0.0000,  0.0000)
  66 O      7.571066    2.682096   19.618571    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028078    4.609181   19.576951    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362578    0.376906   19.551780    ( 0.0000,  0.0000,  0.0000)
  69 O      5.163652    2.317428   20.649101    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494535    7.019806   19.563243    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032383    8.897951   19.570317    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319148    4.845374   19.543457    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105327    6.773184   20.470071    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:53  -5.48   +inf  -269.996726    3             
iter:   2  09:35:59  -5.90  -3.89  -269.996646    2             
iter:   3  09:37:05  -6.62  -4.03  -269.996331    2             
iter:   4  09:38:12  -6.50  -4.49  -269.996317    2             
iter:   5  09:39:18  -6.51  -4.69  -269.996348    2             
iter:   6  09:40:24  -7.55  -4.80  -269.996328    2             

Converged after 6 iterations.

Dipole moment: (43.588240, -2.882613, 0.074574) |e|*Ang

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

Kinetic:       -611.402526
Potential:     +457.889250
External:        +0.000000
XC:            -127.187269
Entropy (-ST):   -0.520559
Local:          +10.964496
--------------------------
Free energy:   -270.256607
Extrapolated:  -269.996328

Fermi level: -2.26369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52466    0.23287
  0   296     -2.49234    0.22694
  0   297     -2.34656    0.17402
  0   298     -2.01572    0.01932

  1   295     -2.59736    0.24142
  1   296     -2.54992    0.23649
  1   297     -2.44464    0.21483
  1   298     -2.36386    0.18285



Forces in eV/Ang:
  0 Cu    0.00262   -0.00858    0.03296
  1 Cu   -0.00026   -0.00347    0.04992
  2 Cu    0.00686    0.00045    0.04077
  3 Cu   -0.00259   -0.00191    0.03694
  4 Cu    0.01068    0.00068   -0.02805
  5 Cu   -0.01131    0.00174    0.00779
  6 Cu   -0.02643   -0.02515   -0.05096
  7 Cu    0.00654   -0.02362   -0.05555
  8 Cu    0.00788   -0.00470   -0.00547
  9 Cu    0.00559   -0.00234   -0.00273
 10 Cu    0.01215   -0.00100   -0.00293
 11 Cu    0.00969   -0.00292    0.00842
 12 Cu    0.05007   -0.08058    0.09678
 13 Cu    0.01524   -0.02426    0.01221
 14 Cu    0.01337   -0.00947   -0.00883
 15 Cu    0.02662   -0.01385   -0.01627
 16 Cu   -0.00472    0.00303    0.04985
 17 Cu    0.00480   -0.00231    0.04053
 18 Cu    0.00460    0.01083    0.02640
 19 Cu   -0.01298    0.00200    0.04207
 20 Cu   -0.01058   -0.05463   -0.00184
 21 Cu    0.01200   -0.01393   -0.01326
 22 Cu   -0.01709    0.01369   -0.06140
 23 Cu    0.00517   -0.00773   -0.00388
 24 Cu    0.00103   -0.01121   -0.00628
 25 Cu    0.00205   -0.02133    0.01807
 26 Cu    0.00081   -0.00892   -0.00635
 27 Cu    0.00885   -0.01749   -0.00437
 28 Cu    0.00345   -0.03105   -0.01230
 29 Cu    0.01468   -0.03079   -0.00500
 30 Cu   -0.00787    0.00135    0.04822
 31 Cu    0.00324   -0.00108    0.03773
 32 Cu    0.00623   -0.00543   -0.07909
 33 Cu    0.01292   -0.02881   -0.09710
 34 Cu   -0.00216   -0.00914   -0.00805
 35 Cu    0.00592    0.00087   -0.01293
 36 Cu    0.02546   -0.00710   -0.01361
 37 Cu    0.05045   -0.05850   -0.06134
 38 Cu    0.00285    0.00296    0.04448
 39 Cu    0.01009    0.00477    0.04848
 40 Cu   -0.00556   -0.01653   -0.05415
 41 Cu    0.01122   -0.01972   -0.06895
 42 Cu    0.00216   -0.00663   -0.02996
 43 Cu    0.00126   -0.00317   -0.00349
 44 Cu    0.00677   -0.00604   -0.00954
 45 Cu    0.01107   -0.01632   -0.00783
 46 Cu    0.01013   -0.00588   -0.01108
 47 Cu    0.01031   -0.02019   -0.01464
 48 H     0.10298   -0.04660    0.09833
 49 H    -0.37450    0.49212   -0.45400
 50 H     0.13993    0.08459    0.06384
 51 H    -0.01354    0.00786   -0.00124
 52 H    -0.00483    0.00757    0.01339
 53 H    -0.00755   -0.02037    0.02339
 54 H    -0.00656   -0.02087   -0.00011
 55 H     0.02019    0.04863    0.02970
 56 H    -0.07562    0.06804   -0.02079
 57 H     0.01158   -0.01171    0.00527
 58 H    -0.00023   -0.00406    0.01315
 59 H     0.00230    0.00004    0.00899
 60 H    -0.02760    0.00965   -0.00119
 61 H     0.00021    0.00119    0.01904
 62 H     0.02535    0.03053   -0.00082
 63 H    -0.00922    0.00675   -0.01281
 64 H    -0.00632   -0.00378    0.00916
 65 H     0.00357   -0.00180    0.00365
 66 O    -0.06227    0.17010    0.08990
 67 O    -0.01258    0.02942   -0.00745
 68 O    -0.00381   -0.02737    0.00162
 69 O    -0.00388   -0.11088    0.05740
 70 O     0.01050   -0.01031    0.01662
 71 O     0.02627    0.00292   -0.01898
 72 O    -0.00544   -0.00435    0.00798
 73 O     0.00918    0.00762    0.00289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155461    1.466033   14.198543    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443754    3.681342   14.184724    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743799    1.464965   14.194229    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027247    3.683196   14.204942    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330521    4.348901   16.396457    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018797    2.169472   16.321884    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731138    4.411289   16.266319    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466775    2.173929   16.283510    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734528    5.916427   14.191966    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019104    8.131889   14.190489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301141    5.888918   14.217534    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582682    8.140212   14.182777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587813    6.630410   16.273391    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296348    8.834117   16.293308    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023700    6.615265   16.308479    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303255    1.455851   14.194577    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585443    3.686829   14.178679    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173360    4.408558   16.263456    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604326    2.160328   16.300802    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161362    5.912122   14.189409    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449587    8.133160   14.178979    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730789    8.850843   16.268259    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444623    6.631839   16.296326    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162628    8.848209   16.256566    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356375    1.823694   19.706271    ( 0.0000,  0.0000,  0.0000)
  49 H      7.062522    2.973276   17.557272    ( 0.0000,  0.0000,  0.0000)
  50 H      6.638556    2.515379   20.021746    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010639    4.652909   19.663364    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182157    4.542973   18.585200    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741966    3.980666   19.678190    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363849    4.903097   18.539884    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722796    1.512412   20.256453    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657568    3.094256   20.286667    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362367    6.171766   19.670531    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355335    7.069243   18.564465    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097260    6.830626   20.124313    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016630    8.988823   19.657774    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187844    8.930016   18.576083    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804764    8.449987   19.700560    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352731    9.358459   18.548051    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659270    5.902965   20.077557    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604081    7.626739   20.090922    ( 0.0000,  0.0000,  0.0000)
  66 O      7.570723    2.682217   19.617790    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028073    4.609149   19.576965    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362479    0.377347   19.551318    ( 0.0000,  0.0000,  0.0000)
  69 O      5.163345    2.317396   20.649782    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494586    7.019761   19.563397    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032393    8.898107   19.570422    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319262    4.845297   19.543301    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105363    6.773208   20.469979    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:44:20  -5.29   +inf  -269.997303    3             
iter:   2  09:45:27  -5.97  -4.05  -269.996848    2             
iter:   3  09:46:33  -6.77  -4.02  -269.996678    2             
iter:   4  09:47:40  -5.84  -4.47  -269.996615    2             
iter:   5  09:48:46  -7.38  -4.85  -269.996596    2             
iter:   6  09:49:52  -7.55  -5.03  -269.996607    2             

Converged after 6 iterations.

Dipole moment: (43.589671, -2.886613, 0.073802) |e|*Ang

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

Kinetic:       -611.345478
Potential:     +457.840908
External:        +0.000000
XC:            -127.194360
Entropy (-ST):   -0.520556
Local:          +10.962601
--------------------------
Free energy:   -270.256886
Extrapolated:  -269.996607

Fermi level: -2.26373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52463    0.23286
  0   296     -2.49236    0.22693
  0   297     -2.34664    0.17404
  0   298     -2.01575    0.01932

  1   295     -2.59744    0.24142
  1   296     -2.54999    0.23649
  1   297     -2.44482    0.21487
  1   298     -2.36393    0.18286



Forces in eV/Ang:
  0 Cu    0.00241   -0.00925    0.03505
  1 Cu    0.00016   -0.00271    0.05205
  2 Cu    0.00659   -0.00002    0.04261
  3 Cu   -0.00311   -0.00112    0.03858
  4 Cu    0.01088    0.00061   -0.02763
  5 Cu   -0.01161    0.00161    0.00926
  6 Cu   -0.02633   -0.02583   -0.05038
  7 Cu    0.00713   -0.02362   -0.05382
  8 Cu    0.00832   -0.00581   -0.00531
  9 Cu    0.00516   -0.00309   -0.00202
 10 Cu    0.01205   -0.00164   -0.00234
 11 Cu    0.00964   -0.00380    0.00869
 12 Cu    0.05007   -0.07996    0.09793
 13 Cu    0.01438   -0.02307    0.01357
 14 Cu    0.01316   -0.01054   -0.00575
 15 Cu    0.02678   -0.01332   -0.01292
 16 Cu   -0.00458    0.00327    0.05126
 17 Cu    0.00521   -0.00277    0.04210
 18 Cu    0.00436    0.01149    0.02796
 19 Cu   -0.01320    0.00130    0.04372
 20 Cu   -0.01031   -0.05397   -0.00146
 21 Cu    0.01159   -0.01405   -0.01393
 22 Cu   -0.01677    0.01373   -0.06191
 23 Cu    0.00466   -0.00752   -0.00336
 24 Cu    0.00122   -0.00962   -0.00627
 25 Cu    0.00311   -0.02087    0.01899
 26 Cu    0.00113   -0.00825   -0.00595
 27 Cu    0.00881   -0.01868   -0.00229
 28 Cu    0.00413   -0.03102   -0.01207
 29 Cu    0.01593   -0.03160   -0.00343
 30 Cu   -0.00738    0.00115    0.05024
 31 Cu    0.00332   -0.00059    0.03967
 32 Cu    0.00596   -0.00559   -0.07782
 33 Cu    0.01275   -0.02893   -0.09676
 34 Cu   -0.00231   -0.00988   -0.00879
 35 Cu    0.00605    0.00055   -0.01179
 36 Cu    0.02493   -0.00714   -0.01060
 37 Cu    0.05082   -0.05774   -0.05724
 38 Cu    0.00296    0.00340    0.04573
 39 Cu    0.00993    0.00404    0.05004
 40 Cu   -0.00560   -0.01622   -0.05375
 41 Cu    0.01099   -0.01980   -0.06845
 42 Cu    0.00221   -0.00639   -0.03066
 43 Cu    0.00102   -0.00273   -0.00213
 44 Cu    0.00633   -0.00513   -0.00904
 45 Cu    0.01002   -0.01542   -0.00751
 46 Cu    0.00856   -0.00648   -0.00921
 47 Cu    0.01087   -0.01999   -0.01367
 48 H     0.10661   -0.05330    0.09730
 49 H    -0.37577    0.49249   -0.45352
 50 H     0.14337    0.08516    0.06223
 51 H    -0.01348    0.00774   -0.00109
 52 H    -0.00445    0.00709    0.01164
 53 H    -0.00729   -0.02029    0.02250
 54 H    -0.00650   -0.02119   -0.00048
 55 H     0.01732    0.04444    0.02887
 56 H    -0.07596    0.06715   -0.01964
 57 H     0.01095   -0.01079    0.00511
 58 H    -0.00010   -0.00419    0.01239
 59 H     0.00151   -0.00032    0.00958
 60 H    -0.02814    0.01048   -0.00129
 61 H    -0.00050    0.00181    0.02012
 62 H     0.02528    0.03130   -0.00083
 63 H    -0.00916    0.00715   -0.01323
 64 H    -0.00632   -0.00354    0.00893
 65 H     0.00274   -0.00110    0.00384
 66 O    -0.07320    0.17707    0.08703
 67 O    -0.01181    0.02493   -0.00559
 68 O    -0.00428   -0.03064    0.00512
 69 O    -0.00228   -0.11024    0.05853
 70 O     0.01014   -0.01074    0.01603
 71 O     0.02724    0.00451   -0.02083
 72 O    -0.00443   -0.00687    0.00921
 73 O     0.00955    0.00642    0.00386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155495    1.466059   14.198476    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443831    3.681346   14.184710    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743845    1.464976   14.194257    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027302    3.683147   14.205007    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330654    4.348813   16.396594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018964    2.169421   16.322062    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731217    4.411244   16.266360    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466850    2.173920   16.283489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734531    5.916391   14.191962    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019129    8.131869   14.190494    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301138    5.888880   14.217542    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582673    8.140192   14.182751    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587909    6.630345   16.273414    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296379    8.834015   16.293365    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023760    6.615227   16.308512    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303228    1.455798   14.194566    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585467    3.686865   14.178680    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173478    4.408575   16.263380    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604479    2.160260   16.300523    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161356    5.912119   14.189342    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449579    8.133202   14.178939    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730801    8.850832   16.268268    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444659    6.631860   16.296269    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162660    8.848137   16.256524    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356096    1.823549   19.705163    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061454    2.972842   17.556791    ( 0.0000,  0.0000,  0.0000)
  50 H      6.638560    2.515626   20.021497    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010612    4.652611   19.663284    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182286    4.542686   18.585328    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742089    3.980631   19.678062    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363977    4.902891   18.539684    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723088    1.512624   20.256754    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657412    3.094434   20.286692    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362454    6.171691   19.670585    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355337    7.069292   18.564661    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097380    6.830642   20.124207    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016623    8.989208   19.657876    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188000    8.930216   18.576265    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804861    8.450557   19.700529    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353393    9.357816   18.547403    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659263    5.902919   20.077641    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604135    7.626681   20.090877    ( 0.0000,  0.0000,  0.0000)
  66 O      7.569876    2.682721   19.616974    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028071    4.609100   19.576959    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362335    0.377710   19.550854    ( 0.0000,  0.0000,  0.0000)
  69 O      5.163145    2.316981   20.650561    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494647    7.019702   19.563582    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032509    8.898294   19.570468    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319371    4.845198   19.543156    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105429    6.773244   20.469882    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:51:37  -5.47   +inf  -269.998351    3             
iter:   2  09:52:44  -5.31  -3.64  -269.998196    2             
iter:   3  09:53:50  -6.15  -3.76  -269.997148    2             
iter:   4  09:54:56  -6.64  -4.43  -269.997139    3             
iter:   5  09:56:02  -7.12  -4.74  -269.997192    2             
iter:   6  09:57:09  -7.50  -4.52  -269.997170    2             

Converged after 6 iterations.

Dipole moment: (43.605256, -2.896477, 0.073319) |e|*Ang

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

Kinetic:       -611.374510
Potential:     +457.865811
External:        +0.000000
XC:            -127.187905
Entropy (-ST):   -0.520529
Local:          +10.959698
--------------------------
Free energy:   -270.257435
Extrapolated:  -269.997170

Fermi level: -2.26401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52492    0.23286
  0   296     -2.49265    0.22694
  0   297     -2.34689    0.17403
  0   298     -2.01607    0.01933

  1   295     -2.59770    0.24142
  1   296     -2.55022    0.23649
  1   297     -2.44511    0.21487
  1   298     -2.36426    0.18289



Forces in eV/Ang:
  0 Cu    0.00261   -0.00900    0.03527
  1 Cu   -0.00001   -0.00291    0.05230
  2 Cu    0.00675    0.00020    0.04264
  3 Cu   -0.00272   -0.00135    0.03867
  4 Cu    0.01129    0.00087   -0.02720
  5 Cu   -0.01095    0.00152    0.00933
  6 Cu   -0.02685   -0.02542   -0.04999
  7 Cu    0.00680   -0.02389   -0.05370
  8 Cu    0.00860   -0.00618   -0.00602
  9 Cu    0.00575   -0.00222   -0.00315
 10 Cu    0.01251   -0.00199   -0.00327
 11 Cu    0.00903   -0.00258    0.00697
 12 Cu    0.04970   -0.07843    0.09702
 13 Cu    0.01349   -0.02331    0.01320
 14 Cu    0.01271   -0.00945   -0.00662
 15 Cu    0.02664   -0.01346   -0.01191
 16 Cu   -0.00489    0.00309    0.05192
 17 Cu    0.00493   -0.00259    0.04262
 18 Cu    0.00464    0.01124    0.02870
 19 Cu   -0.01327    0.00148    0.04441
 20 Cu   -0.01098   -0.05437   -0.00069
 21 Cu    0.01143   -0.01389   -0.01276
 22 Cu   -0.01728    0.01385   -0.06119
 23 Cu    0.00531   -0.00697   -0.00402
 24 Cu    0.00067   -0.01081   -0.00675
 25 Cu    0.00220   -0.02042    0.01825
 26 Cu    0.00071   -0.00908   -0.00644
 27 Cu    0.00838   -0.01844   -0.00295
 28 Cu    0.00412   -0.03207   -0.01273
 29 Cu    0.01544   -0.03166   -0.00466
 30 Cu   -0.00775    0.00134    0.05037
 31 Cu    0.00310   -0.00077    0.03976
 32 Cu    0.00566   -0.00578   -0.07789
 33 Cu    0.01298   -0.02858   -0.09669
 34 Cu   -0.00278   -0.01030   -0.01020
 35 Cu    0.00587    0.00131   -0.01357
 36 Cu    0.02577   -0.00672   -0.01026
 37 Cu    0.05223   -0.05836   -0.05580
 38 Cu    0.00300    0.00316    0.04629
 39 Cu    0.01027    0.00424    0.05069
 40 Cu   -0.00539   -0.01647   -0.05325
 41 Cu    0.01146   -0.02015   -0.06748
 42 Cu    0.00285   -0.00625   -0.02984
 43 Cu    0.00153   -0.00232   -0.00283
 44 Cu    0.00739   -0.00640   -0.00961
 45 Cu    0.00999   -0.01627   -0.00802
 46 Cu    0.00942   -0.00659   -0.00962
 47 Cu    0.01114   -0.01997   -0.01351
 48 H     0.09104   -0.02690    0.09488
 49 H    -0.37625    0.49226   -0.45254
 50 H     0.13144    0.08360    0.06813
 51 H    -0.01368    0.00823   -0.00070
 52 H    -0.00392    0.00712    0.00814
 53 H    -0.00909   -0.02027    0.02264
 54 H    -0.00674   -0.02097    0.00121
 55 H     0.00848    0.02809    0.02224
 56 H    -0.06160    0.04496   -0.00840
 57 H     0.01031   -0.01008    0.00519
 58 H     0.00021   -0.00442    0.01264
 59 H     0.00126   -0.00071    0.01022
 60 H    -0.02190    0.00993   -0.00200
 61 H    -0.00045    0.00201    0.01632
 62 H     0.02054    0.02453    0.00061
 63 H    -0.01010    0.00780   -0.01090
 64 H    -0.00550   -0.00215    0.00913
 65 H     0.00200    0.00025    0.00375
 66 O    -0.05026    0.15928    0.09002
 67 O    -0.01178    0.02323    0.00030
 68 O    -0.00141   -0.02141    0.00280
 69 O    -0.00665   -0.07274    0.05449
 70 O     0.01119   -0.01150    0.01640
 71 O     0.02000    0.00165   -0.01757
 72 O    -0.00342   -0.00635    0.00913
 73 O     0.01066    0.00335    0.00508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155540    1.466086   14.198394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443923    3.681351   14.184694    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743902    1.464987   14.194293    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027365    3.683093   14.205078    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330813    4.348715   16.396763    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019163    2.169361   16.322288    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731310    4.411196   16.266415    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466941    2.173910   16.283475    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734538    5.916350   14.191958    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019155    8.131840   14.190501    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301133    5.888838   14.217554    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582662    8.140166   14.182722    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588021    6.630265   16.273449    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296417    8.833886   16.293438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023834    6.615181   16.308554    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303195    1.455731   14.194544    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585498    3.686909   14.178672    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173627    4.408600   16.263297    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604669    2.160180   16.300199    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161352    5.912118   14.189262    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449576    8.133246   14.178891    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730815    8.850818   16.268286    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444706    6.631883   16.296206    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162701    8.848050   16.256477    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355928    1.823071   19.703838    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060132    2.972307   17.556209    ( 0.0000,  0.0000,  0.0000)
  50 H      6.638708    2.515948   20.021127    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010592    4.652245   19.663190    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182444    4.542332   18.585480    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742240    3.980592   19.677887    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364136    4.902642   18.539428    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723467    1.512928   20.257151    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657111    3.094800   20.286662    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362552    6.171618   19.670651    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355341    7.069353   18.564882    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097511    6.830657   20.124085    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016563    8.989692   19.658003    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188171    8.930467   18.576528    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805007    8.451305   19.700480    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354194    9.357040   18.546608    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659249    5.902857   20.077735    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604191    7.626614   20.090825    ( 0.0000,  0.0000,  0.0000)
  66 O      7.568450    2.683643   19.616035    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028074    4.609016   19.576953    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362136    0.378062   19.550327    ( 0.0000,  0.0000,  0.0000)
  69 O      5.163027    2.316241   20.651521    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494731    7.019620   19.563823    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032729    8.898526   19.570465    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319488    4.845064   19.543006    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105539    6.773283   20.469774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:58:54  -5.34   +inf  -269.998669    3             
iter:   2  10:00:01  -5.45  -3.66  -269.998583    2             
iter:   3  10:01:07  -6.20  -3.81  -269.997783    2             
iter:   4  10:02:14  -6.08  -4.23  -269.997871    3             
iter:   5  10:03:20  -7.03  -4.45  -269.997864    2             
iter:   6  10:04:27  -7.01  -4.37  -269.997795    2             
iter:   7  10:05:33  -7.21  -4.77  -269.997767    2             
iter:   8  10:06:39  -8.20  -5.00  -269.997759    2             

Converged after 8 iterations.

Dipole moment: (43.636162, -2.910073, 0.074369) |e|*Ang

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

Kinetic:       -611.132392
Potential:     +457.640301
External:        +0.000000
XC:            -127.203432
Entropy (-ST):   -0.520603
Local:          +10.958066
--------------------------
Free energy:   -270.258061
Extrapolated:  -269.997759

Fermi level: -2.26381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52484    0.23288
  0   296     -2.49259    0.22696
  0   297     -2.34684    0.17410
  0   298     -2.01565    0.01929

  1   295     -2.59756    0.24142
  1   296     -2.55001    0.23648
  1   297     -2.44481    0.21484
  1   298     -2.36401    0.18286



Forces in eV/Ang:
  0 Cu    0.00241   -0.00888    0.03280
  1 Cu   -0.00002   -0.00326    0.05008
  2 Cu    0.00668    0.00027    0.04058
  3 Cu   -0.00300   -0.00170    0.03688
  4 Cu    0.01086    0.00065   -0.02844
  5 Cu   -0.01147    0.00180    0.00770
  6 Cu   -0.02606   -0.02544   -0.05090
  7 Cu    0.00681   -0.02373   -0.05548
  8 Cu    0.00793   -0.00568   -0.00596
  9 Cu    0.00470   -0.00285   -0.00355
 10 Cu    0.01238   -0.00135   -0.00324
 11 Cu    0.00964   -0.00327    0.00736
 12 Cu    0.04986   -0.08092    0.09225
 13 Cu    0.01531   -0.02309    0.00944
 14 Cu    0.01295   -0.01060   -0.01197
 15 Cu    0.02604   -0.01373   -0.01622
 16 Cu   -0.00445    0.00314    0.04986
 17 Cu    0.00508   -0.00241    0.04057
 18 Cu    0.00445    0.01110    0.02660
 19 Cu   -0.01299    0.00173    0.04201
 20 Cu   -0.01029   -0.05445   -0.00252
 21 Cu    0.01180   -0.01417   -0.01418
 22 Cu   -0.01690    0.01363   -0.06255
 23 Cu    0.00489   -0.00718   -0.00451
 24 Cu    0.00085   -0.01028   -0.00695
 25 Cu    0.00293   -0.02106    0.01783
 26 Cu    0.00128   -0.00817   -0.00681
 27 Cu    0.00832   -0.01797   -0.00870
 28 Cu    0.00504   -0.02975   -0.01720
 29 Cu    0.01555   -0.03178   -0.00968
 30 Cu   -0.00748    0.00127    0.04816
 31 Cu    0.00341   -0.00099    0.03783
 32 Cu    0.00624   -0.00547   -0.07920
 33 Cu    0.01275   -0.02860   -0.09758
 34 Cu   -0.00155   -0.00931   -0.00909
 35 Cu    0.00619    0.00009   -0.01317
 36 Cu    0.02524   -0.00845   -0.01557
 37 Cu    0.05134   -0.05820   -0.05865
 38 Cu    0.00274    0.00315    0.04439
 39 Cu    0.00984    0.00456    0.04841
 40 Cu   -0.00567   -0.01632   -0.05513
 41 Cu    0.01104   -0.01991   -0.06963
 42 Cu    0.00209   -0.00654   -0.03122
 43 Cu    0.00155   -0.00265   -0.00357
 44 Cu    0.00670   -0.00628   -0.01019
 45 Cu    0.01025   -0.01506   -0.01307
 46 Cu    0.00935   -0.00676   -0.01453
 47 Cu    0.01021   -0.01820   -0.01843
 48 H     0.05671    0.03206    0.08880
 49 H    -0.37686    0.49150   -0.45272
 50 H     0.10240    0.07895    0.08139
 51 H    -0.01449    0.00885   -0.00041
 52 H    -0.00316    0.00699    0.00347
 53 H    -0.01250   -0.02033    0.02305
 54 H    -0.00712   -0.02069    0.00439
 55 H    -0.00605    0.00141    0.01036
 56 H    -0.03489    0.00454    0.01169
 57 H     0.01009   -0.01019    0.00524
 58 H     0.00070   -0.00464    0.01368
 59 H     0.00158   -0.00108    0.01060
 60 H    -0.00932    0.00866   -0.00331
 61 H     0.00050    0.00242    0.00706
 62 H     0.01155    0.01145    0.00296
 63 H    -0.01155    0.00852   -0.00652
 64 H    -0.00383    0.00029    0.00964
 65 H     0.00170    0.00167    0.00353
 66 O     0.01808    0.10107    0.08781
 67 O    -0.01134    0.02115    0.00804
 68 O     0.00608   -0.00326   -0.00233
 69 O    -0.02263    0.00176    0.04266
 70 O     0.01149   -0.01052    0.01602
 71 O     0.00385   -0.00084   -0.00601
 72 O    -0.00104   -0.00470    0.00721
 73 O     0.00965   -0.00027    0.00543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155596    1.466119   14.198290    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444032    3.681357   14.184671    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743975    1.465005   14.194340    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027444    3.683026   14.205163    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331012    4.348585   16.396949    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019422    2.169289   16.322565    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731423    4.411138   16.266456    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467053    2.173895   16.283448    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734549    5.916302   14.191950    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019184    8.131805   14.190511    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301129    5.888784   14.217567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582650    8.140139   14.182688    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588157    6.630167   16.273465    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296470    8.833733   16.293511    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023928    6.615121   16.308576    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303157    1.455648   14.194514    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585540    3.686960   14.178650    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173818    4.408626   16.263170    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604906    2.160085   16.299792    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161351    5.912117   14.189159    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449575    8.133296   14.178827    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730835    8.850808   16.268288    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444768    6.631911   16.296105    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162751    8.847954   16.256391    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355713    1.822457   19.702161    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058431    2.971613   17.555484    ( 0.0000,  0.0000,  0.0000)
  50 H      6.638888    2.516353   20.020655    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010582    4.651775   19.663075    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182650    4.541875   18.585632    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742406    3.980548   19.677642    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364342    4.902336   18.539109    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723887    1.513202   20.257612    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656761    3.095191   20.286674    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362663    6.171552   19.670733    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355350    7.069430   18.565148    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097663    6.830668   20.123940    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016502    8.990318   19.658158    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188369    8.930796   18.576851    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805171    8.452234   19.700418    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355190    9.356072   18.545618    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659238    5.902787   20.077849    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604246    7.626542   20.090763    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566586    2.684821   19.614893    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028083    4.608865   19.576998    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361901    0.378507   19.549675    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162938    2.315482   20.652674    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494851    7.019509   19.564149    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033005    8.898812   19.570460    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319631    4.844888   19.542835    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105711    6.773304   20.469652    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:08:24  -5.37   +inf  -269.998903    3             
iter:   2  10:09:31  -5.80  -3.80  -269.998494    2             
iter:   3  10:10:37  -6.54  -3.94  -269.998278    2             
iter:   4  10:11:43  -6.39  -4.27  -269.998176    3             
iter:   5  10:12:50  -6.84  -4.42  -269.998162    2             
iter:   6  10:13:56  -7.09  -4.68  -269.998172    2             
iter:   7  10:15:02  -7.10  -4.75  -269.998178    2             
iter:   8  10:16:08  -8.34  -4.93  -269.998178    2             

Converged after 8 iterations.

Dipole moment: (43.675490, -2.929543, 0.072312) |e|*Ang

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

Kinetic:       -611.481516
Potential:     +457.942993
External:        +0.000000
XC:            -127.156900
Entropy (-ST):   -0.520553
Local:          +10.957521
--------------------------
Free energy:   -270.258454
Extrapolated:  -269.998178

Fermi level: -2.26502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52597    0.23287
  0   296     -2.49375    0.22696
  0   297     -2.34799    0.17408
  0   298     -2.01691    0.01930

  1   295     -2.59882    0.24143
  1   296     -2.55123    0.23649
  1   297     -2.44611    0.21487
  1   298     -2.36529    0.18290



Forces in eV/Ang:
  0 Cu    0.00270   -0.00872    0.03485
  1 Cu   -0.00004   -0.00270    0.05178
  2 Cu    0.00668    0.00043    0.04203
  3 Cu   -0.00259   -0.00106    0.03791
  4 Cu    0.01159    0.00054   -0.02794
  5 Cu   -0.01049    0.00180    0.00887
  6 Cu   -0.02705   -0.02596   -0.05032
  7 Cu    0.00670   -0.02377   -0.05421
  8 Cu    0.00862   -0.00692   -0.00577
  9 Cu    0.00584   -0.00250   -0.00278
 10 Cu    0.01331   -0.00222   -0.00236
 11 Cu    0.00906   -0.00298    0.00806
 12 Cu    0.04859   -0.07840    0.09442
 13 Cu    0.01426   -0.02277    0.01173
 14 Cu    0.01414   -0.00965   -0.00765
 15 Cu    0.02768   -0.01359   -0.01292
 16 Cu   -0.00513    0.00269    0.05099
 17 Cu    0.00500   -0.00265    0.04194
 18 Cu    0.00461    0.01102    0.02782
 19 Cu   -0.01350    0.00132    0.04363
 20 Cu   -0.01113   -0.05396   -0.00126
 21 Cu    0.01105   -0.01426   -0.01355
 22 Cu   -0.01722    0.01372   -0.06222
 23 Cu    0.00546   -0.00661   -0.00290
 24 Cu    0.00028   -0.01019   -0.00578
 25 Cu    0.00256   -0.02032    0.01977
 26 Cu    0.00091   -0.00887   -0.00547
 27 Cu    0.00746   -0.01866   -0.00414
 28 Cu    0.00425   -0.03096   -0.01445
 29 Cu    0.01589   -0.03236   -0.00598
 30 Cu   -0.00778    0.00172    0.04985
 31 Cu    0.00301   -0.00071    0.03909
 32 Cu    0.00540   -0.00570   -0.07851
 33 Cu    0.01322   -0.02861   -0.09772
 34 Cu   -0.00280   -0.01005   -0.00935
 35 Cu    0.00538    0.00064   -0.01217
 36 Cu    0.02476   -0.00667   -0.01146
 37 Cu    0.05107   -0.05825   -0.05550
 38 Cu    0.00328    0.00286    0.04531
 39 Cu    0.01044    0.00395    0.05004
 40 Cu   -0.00530   -0.01613   -0.05397
 41 Cu    0.01153   -0.02001   -0.06807
 42 Cu    0.00313   -0.00636   -0.03097
 43 Cu    0.00176   -0.00161   -0.00160
 44 Cu    0.00780   -0.00684   -0.00904
 45 Cu    0.01072   -0.01602   -0.01001
 46 Cu    0.00961   -0.00688   -0.01068
 47 Cu    0.01097   -0.01980   -0.01493
 48 H     0.01281    0.10713    0.08079
 49 H    -0.37824    0.49175   -0.45097
 50 H     0.06288    0.07274    0.09948
 51 H    -0.01544    0.00974   -0.00011
 52 H    -0.00272    0.00730    0.00152
 53 H    -0.01665   -0.01971    0.02374
 54 H    -0.00751   -0.02003    0.00957
 55 H    -0.01982   -0.02404   -0.00062
 56 H    -0.00578   -0.03908    0.03382
 57 H     0.01045   -0.01114    0.00527
 58 H     0.00161   -0.00521    0.01692
 59 H     0.00298   -0.00160    0.01050
 60 H     0.00615    0.00694   -0.00478
 61 H     0.00173    0.00262   -0.00393
 62 H     0.00093   -0.00424    0.00573
 63 H    -0.01277    0.00859    0.00002
 64 H    -0.00185    0.00270    0.00999
 65 H     0.00209    0.00241    0.00348
 66 O     0.10896    0.02308    0.08005
 67 O    -0.00965    0.01947    0.00856
 68 O     0.01575    0.01831   -0.01235
 69 O    -0.04349    0.08065    0.02656
 70 O     0.01042   -0.00766    0.00799
 71 O    -0.01554   -0.00340    0.00471
 72 O     0.00187   -0.00229   -0.00033
 73 O     0.00574   -0.00290    0.00473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155671    1.466150   14.198162    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444168    3.681364   14.184649    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744073    1.465025   14.194408    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027535    3.682948   14.205269    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331249    4.348435   16.397172    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019743    2.169206   16.322923    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731568    4.411075   16.266512    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467201    2.173878   16.283430    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734570    5.916250   14.191950    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019212    8.131763   14.190533    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301126    5.888722   14.217596    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582635    8.140107   14.182659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588314    6.630041   16.273491    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296534    8.833546   16.293605    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024048    6.615041   16.308602    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303105    1.455542   14.194471    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585590    3.687021   14.178619    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174052    4.408666   16.263025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605193    2.159974   16.299314    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161356    5.912124   14.189043    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449585    8.133348   14.178754    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730863    8.850797   16.268293    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444852    6.631944   16.295987    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162815    8.847838   16.256287    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355135    1.822218   19.700032    ( 0.0000,  0.0000,  0.0000)
  49 H      7.056286    2.970737   17.554613    ( 0.0000,  0.0000,  0.0000)
  50 H      6.638821    2.516805   20.020191    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010583    4.651189   19.662939    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182914    4.541298   18.585760    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742553    3.980504   19.677316    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364602    4.901970   18.538753    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724256    1.513253   20.258063    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656563    3.095293   20.286894    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362794    6.171489   19.670838    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355374    7.069522   18.565483    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097846    6.830672   20.123766    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016554    8.991099   19.658334    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188604    8.931220   18.577159    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805279    8.453260   19.700359    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356397    9.354891   18.544454    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659245    5.902724   20.077989    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604304    7.626466   20.090686    ( 0.0000,  0.0000,  0.0000)
  66 O      7.564872    2.685727   19.613460    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028112    4.608619   19.577109    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361694    0.379207   19.548815    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162736    2.315277   20.653927    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495004    7.019388   19.564514    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033206    8.899142   19.570534    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319824    4.844683   19.542587    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105926    6.773284   20.469508    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:54  -5.21   +inf  -269.999484    3             
iter:   2  10:19:00  -5.51  -3.71  -269.999270    2             
iter:   3  10:20:06  -6.28  -3.82  -269.998560    2             
iter:   4  10:21:12  -6.07  -4.30  -269.998508    3             
iter:   5  10:22:19  -6.86  -4.51  -269.998551    2             
iter:   6  10:23:25  -7.06  -4.47  -269.998527    2             
iter:   7  10:24:31  -7.02  -4.81  -269.998492    2             
iter:   8  10:25:37  -7.79  -4.93  -269.998480    2             

Converged after 8 iterations.

Dipole moment: (43.705191, -2.948685, 0.072896) |e|*Ang

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

Kinetic:       -611.245980
Potential:     +457.722926
External:        +0.000000
XC:            -127.173468
Entropy (-ST):   -0.520603
Local:          +10.958344
--------------------------
Free energy:   -270.258782
Extrapolated:  -269.998480

Fermi level: -2.26506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52613    0.23289
  0   296     -2.49395    0.22699
  0   297     -2.34813    0.17412
  0   298     -2.01679    0.01927

  1   295     -2.59892    0.24143
  1   296     -2.55123    0.23648
  1   297     -2.44605    0.21484
  1   298     -2.36533    0.18290



Forces in eV/Ang:
  0 Cu    0.00263   -0.00894    0.03212
  1 Cu   -0.00041   -0.00347    0.04924
  2 Cu    0.00695   -0.00001    0.03995
  3 Cu   -0.00243   -0.00196    0.03615
  4 Cu    0.01111    0.00079   -0.02871
  5 Cu   -0.01067    0.00161    0.00696
  6 Cu   -0.02629   -0.02483   -0.05071
  7 Cu    0.00611   -0.02440   -0.05639
  8 Cu    0.00784   -0.00626   -0.00545
  9 Cu    0.00460   -0.00224   -0.00342
 10 Cu    0.01292   -0.00161   -0.00265
 11 Cu    0.00921   -0.00221    0.00740
 12 Cu    0.04802   -0.07956    0.09004
 13 Cu    0.01586   -0.02298    0.00946
 14 Cu    0.01355   -0.00952   -0.01201
 15 Cu    0.02657   -0.01395   -0.01634
 16 Cu   -0.00470    0.00350    0.04933
 17 Cu    0.00479   -0.00235    0.04015
 18 Cu    0.00476    0.01119    0.02625
 19 Cu   -0.01296    0.00185    0.04156
 20 Cu   -0.01071   -0.05514   -0.00278
 21 Cu    0.01184   -0.01386   -0.01390
 22 Cu   -0.01734    0.01411   -0.06285
 23 Cu    0.00533   -0.00664   -0.00364
 24 Cu    0.00026   -0.01116   -0.00593
 25 Cu    0.00257   -0.02076    0.01846
 26 Cu    0.00142   -0.00866   -0.00587
 27 Cu    0.00728   -0.01743   -0.00841
 28 Cu    0.00496   -0.02938   -0.01712
 29 Cu    0.01476   -0.03186   -0.00943
 30 Cu   -0.00796    0.00089    0.04741
 31 Cu    0.00323   -0.00101    0.03708
 32 Cu    0.00632   -0.00600   -0.07986
 33 Cu    0.01316   -0.02797   -0.09795
 34 Cu   -0.00104   -0.00901   -0.00814
 35 Cu    0.00611   -0.00004   -0.01279
 36 Cu    0.02553   -0.00779   -0.01639
 37 Cu    0.05062   -0.05835   -0.05740
 38 Cu    0.00267    0.00345    0.04390
 39 Cu    0.01008    0.00479    0.04808
 40 Cu   -0.00555   -0.01656   -0.05569
 41 Cu    0.01137   -0.02027   -0.06984
 42 Cu    0.00246   -0.00617   -0.03129
 43 Cu    0.00221   -0.00204   -0.00287
 44 Cu    0.00747   -0.00795   -0.00965
 45 Cu    0.01138   -0.01591   -0.01252
 46 Cu    0.01065   -0.00693   -0.01386
 47 Cu    0.00996   -0.01812   -0.01808
 48 H    -0.01591    0.15486    0.07447
 49 H    -0.37962    0.49010   -0.45115
 50 H     0.03527    0.06861    0.11209
 51 H    -0.01595    0.01052    0.00027
 52 H    -0.00281    0.00758    0.00306
 53 H    -0.02026   -0.01946    0.02404
 54 H    -0.00756   -0.01951    0.01271
 55 H    -0.02203   -0.02843   -0.00102
 56 H     0.00682   -0.05774    0.04449
 57 H     0.01144   -0.01262    0.00562
 58 H     0.00248   -0.00537    0.01913
 59 H     0.00464   -0.00225    0.01053
 60 H     0.01504    0.00608   -0.00566
 61 H     0.00261    0.00314   -0.01185
 62 H    -0.00527   -0.01313    0.00726
 63 H    -0.01361    0.00871    0.00300
 64 H    -0.00040    0.00371    0.00991
 65 H     0.00329    0.00170    0.00434
 66 O     0.16546   -0.02280    0.07643
 67 O    -0.00892    0.01835    0.00814
 68 O     0.02098    0.02688   -0.01322
 69 O    -0.05508    0.10461    0.01492
 70 O     0.00959   -0.00390    0.00561
 71 O    -0.02593   -0.00408    0.01503
 72 O     0.00337   -0.00177   -0.00153
 73 O     0.00067   -0.00232    0.00495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155760    1.466181   14.198015    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444319    3.681376   14.184625    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744193    1.465053   14.194499    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027641    3.682864   14.205392    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331519    4.348254   16.397404    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020139    2.169112   16.323351    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731738    4.411011   16.266550    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467375    2.173857   16.283397    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734600    5.916195   14.191950    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019237    8.131706   14.190569    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301122    5.888649   14.217633    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582621    8.140072   14.182634    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588489    6.629898   16.273497    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296616    8.833337   16.293704    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024188    6.614945   16.308603    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303052    1.455421   14.194425    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585655    3.687087   14.178569    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174334    4.408714   16.262825    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605525    2.159851   16.298751    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161372    5.912136   14.188905    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449604    8.133392   14.178666    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730904    8.850789   16.268283    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444963    6.631981   16.295828    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162888    8.847714   16.256141    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353977    1.822711   19.697412    ( 0.0000,  0.0000,  0.0000)
  49 H      7.053682    2.969665   17.553601    ( 0.0000,  0.0000,  0.0000)
  50 H      6.638294    2.517269   20.019822    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010595    4.650482   19.662785    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183235    4.540598   18.585868    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742646    3.980462   19.676903    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364920    4.901553   18.538383    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724560    1.513042   20.258495    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656611    3.094959   20.287408    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362950    6.171422   19.670967    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355418    7.069630   18.565904    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098075    6.830664   20.123563    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016788    8.992031   19.658526    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188878    8.931745   18.577385    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805282    8.454314   19.700312    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357800    9.353502   18.543137    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659283    5.902674   20.078155    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604374    7.626381   20.090604    ( 0.0000,  0.0000,  0.0000)
  66 O      7.563739    2.686002   19.611700    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028167    4.608260   19.577285    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361554    0.380226   19.547741    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162341    2.315822   20.655187    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495181    7.019286   19.564904    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033252    8.899516   19.570763    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320076    4.844454   19.542250    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106147    6.773226   20.469345    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:23  -5.18   +inf  -270.000586    3             
iter:   2  10:28:29  -5.49  -3.69  -269.999834    2             
iter:   3  10:29:35  -6.25  -3.81  -269.999321    2             
iter:   4  10:30:42  -6.40  -4.29  -269.999210    2             
iter:   5  10:31:48  -6.41  -4.47  -269.999208    2             
iter:   6  10:32:54  -7.35  -4.53  -269.999194    2             
iter:   7  10:34:00  -6.70  -4.79  -269.999193    2             
iter:   8  10:35:07  -7.83  -4.99  -269.999202    2             

Converged after 8 iterations.

Dipole moment: (43.713445, -2.966828, 0.071363) |e|*Ang

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

Kinetic:       -611.382899
Potential:     +457.843883
External:        +0.000000
XC:            -127.160433
Entropy (-ST):   -0.520554
Local:          +10.960524
--------------------------
Free energy:   -270.259479
Extrapolated:  -269.999202

Fermi level: -2.26573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52670    0.23287
  0   296     -2.49454    0.22697
  0   297     -2.34881    0.17413
  0   298     -2.01749    0.01928

  1   295     -2.59966    0.24144
  1   296     -2.55189    0.23648
  1   297     -2.44681    0.21487
  1   298     -2.36606    0.18293



Forces in eV/Ang:
  0 Cu    0.00243   -0.00898    0.03484
  1 Cu    0.00022   -0.00263    0.05210
  2 Cu    0.00631    0.00017    0.04202
  3 Cu   -0.00315   -0.00093    0.03802
  4 Cu    0.01178    0.00033   -0.02780
  5 Cu   -0.01055    0.00205    0.00857
  6 Cu   -0.02655   -0.02606   -0.04981
  7 Cu    0.00677   -0.02382   -0.05431
  8 Cu    0.00851   -0.00709   -0.00514
  9 Cu    0.00496   -0.00381   -0.00286
 10 Cu    0.01328   -0.00191   -0.00228
 11 Cu    0.00876   -0.00334    0.00658
 12 Cu    0.04882   -0.07674    0.09234
 13 Cu    0.01258   -0.02285    0.01019
 14 Cu    0.01298   -0.01061   -0.00688
 15 Cu    0.02699   -0.01328   -0.01328
 16 Cu   -0.00463    0.00288    0.05116
 17 Cu    0.00541   -0.00263    0.04192
 18 Cu    0.00430    0.01124    0.02792
 19 Cu   -0.01336    0.00120    0.04363
 20 Cu   -0.01070   -0.05398   -0.00171
 21 Cu    0.01126   -0.01465   -0.01371
 22 Cu   -0.01728    0.01366   -0.06317
 23 Cu    0.00565   -0.00670   -0.00362
 24 Cu    0.00035   -0.00923   -0.00672
 25 Cu    0.00346   -0.02053    0.01930
 26 Cu    0.00138   -0.00801   -0.00584
 27 Cu    0.00688   -0.01922   -0.00332
 28 Cu    0.00503   -0.03020   -0.01563
 29 Cu    0.01618   -0.03281   -0.00517
 30 Cu   -0.00714    0.00152    0.05005
 31 Cu    0.00331   -0.00066    0.03941
 32 Cu    0.00559   -0.00565   -0.07888
 33 Cu    0.01300   -0.02848   -0.09816
 34 Cu   -0.00159   -0.00947   -0.01026
 35 Cu    0.00581   -0.00071   -0.01193
 36 Cu    0.02446   -0.00816   -0.01145
 37 Cu    0.05335   -0.05722   -0.05526
 38 Cu    0.00308    0.00310    0.04526
 39 Cu    0.00989    0.00382    0.04998
 40 Cu   -0.00565   -0.01578   -0.05520
 41 Cu    0.01146   -0.02009   -0.06875
 42 Cu    0.00296   -0.00645   -0.03198
 43 Cu    0.00148   -0.00152   -0.00156
 44 Cu    0.00763   -0.00654   -0.00950
 45 Cu    0.01076   -0.01454   -0.00906
 46 Cu    0.00921   -0.00741   -0.00908
 47 Cu    0.01103   -0.01758   -0.01540
 48 H    -0.01110    0.14568    0.07481
 49 H    -0.38173    0.49047   -0.45018
 50 H     0.03486    0.06829    0.11292
 51 H    -0.01506    0.01177    0.00039
 52 H    -0.00364    0.00859    0.00887
 53 H    -0.02192   -0.01909    0.02354
 54 H    -0.00765   -0.01848    0.01310
 55 H    -0.01158   -0.00841    0.01007
 56 H    -0.00588   -0.03809    0.03681
 57 H     0.01251   -0.01366    0.00549
 58 H     0.00334   -0.00576    0.01927
 59 H     0.00569   -0.00311    0.01069
 60 H     0.01184    0.00582   -0.00554
 61 H     0.00155    0.00323   -0.01043
 62 H    -0.00301   -0.01058    0.00646
 63 H    -0.01447    0.00945    0.00454
 64 H    -0.00024    0.00253    0.00855
 65 H     0.00447   -0.00013    0.00577
 66 O     0.15711   -0.01112    0.08245
 67 O    -0.00887    0.02116   -0.00149
 68 O     0.02083    0.01814   -0.01233
 69 O    -0.04783    0.06044    0.00752
 70 O     0.00942   -0.00097    0.00194
 71 O    -0.02043   -0.00511    0.01240
 72 O     0.00139   -0.00091   -0.00284
 73 O    -0.00281    0.00157    0.00468

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155871    1.466207   14.197847    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444490    3.681379   14.184607    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744342    1.465090   14.194620    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027759    3.682765   14.205530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331838    4.348060   16.397668    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020593    2.169009   16.323874    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731934    4.410939   16.266612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467583    2.173838   16.283376    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734646    5.916136   14.191952    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019260    8.131652   14.190613    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301128    5.888564   14.217688    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582607    8.140041   14.182614    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588681    6.629718   16.273522    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296717    8.833097   16.293825    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024362    6.614821   16.308612    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302989    1.455277   14.194356    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585734    3.687154   14.178503    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174662    4.408767   16.262608    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605929    2.159728   16.298110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161395    5.912159   14.188754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449636    8.133440   14.178562    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730953    8.850798   16.268287    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445095    6.632021   16.295663    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162980    8.847590   16.255969    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352174    1.823990   19.694226    ( 0.0000,  0.0000,  0.0000)
  49 H      7.050516    2.968361   17.552448    ( 0.0000,  0.0000,  0.0000)
  50 H      6.637209    2.517739   20.019565    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010634    4.649633   19.662613    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183614    4.539754   18.585997    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742648    3.980428   19.676368    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365311    4.901089   18.538002    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724886    1.512696   20.259002    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656835    3.094276   20.288205    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363147    6.171346   19.671129    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355497    7.069753   18.566426    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098368    6.830633   20.123322    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017214    8.993148   19.658737    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189182    8.932395   18.577519    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805173    8.455416   19.700272    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359419    9.351882   18.541659    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659363    5.902631   20.078340    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604468    7.626265   20.090526    ( 0.0000,  0.0000,  0.0000)
  66 O      7.563240    2.685612   19.609595    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028259    4.607783   19.577446    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361497    0.381543   19.546422    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161787    2.316868   20.656376    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495382    7.019239   19.565286    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033165    8.899933   19.571153    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320377    4.844207   19.541794    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106345    6.773155   20.469159    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:36:52  -5.13   +inf  -270.000397    2             
iter:   2  10:37:58  -6.31  -4.01  -270.000286    2             
iter:   3  10:39:04  -6.76  -4.11  -270.000153    2             
iter:   4  10:40:10  -5.40  -4.20  -270.000319    2             
iter:   5  10:41:16  -6.10  -4.35  -270.000058    2             
iter:   6  10:42:23  -6.44  -4.67  -270.000057    2             
iter:   7  10:43:29  -7.39  -4.78  -270.000043    2             
iter:   8  10:44:35  -8.01  -4.99  -270.000045    2             

Converged after 8 iterations.

Dipole moment: (43.697676, -2.986470, 0.072337) |e|*Ang

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

Kinetic:       -611.294228
Potential:     +457.771993
External:        +0.000000
XC:            -127.179594
Entropy (-ST):   -0.520557
Local:          +10.962063
--------------------------
Free energy:   -270.260324
Extrapolated:  -270.000045

Fermi level: -2.26509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52608    0.23287
  0   296     -2.49402    0.22700
  0   297     -2.34824    0.17416
  0   298     -2.01677    0.01926

  1   295     -2.59908    0.24144
  1   296     -2.55119    0.23647
  1   297     -2.44617    0.21486
  1   298     -2.36545    0.18294



Forces in eV/Ang:
  0 Cu    0.00265   -0.00813    0.03402
  1 Cu   -0.00018   -0.00304    0.05113
  2 Cu    0.00654    0.00077    0.04167
  3 Cu   -0.00271   -0.00138    0.03761
  4 Cu    0.01150   -0.00015   -0.02824
  5 Cu   -0.01020    0.00255    0.00775
  6 Cu   -0.02623   -0.02582   -0.04988
  7 Cu    0.00602   -0.02382   -0.05561
  8 Cu    0.00806   -0.00693   -0.00505
  9 Cu    0.00425   -0.00354   -0.00335
 10 Cu    0.01316   -0.00171   -0.00273
 11 Cu    0.00897   -0.00312    0.00677
 12 Cu    0.04706   -0.07912    0.09034
 13 Cu    0.01584   -0.02226    0.01095
 14 Cu    0.01363   -0.01104   -0.00909
 15 Cu    0.02673   -0.01341   -0.01487
 16 Cu   -0.00457    0.00257    0.05057
 17 Cu    0.00508   -0.00259    0.04143
 18 Cu    0.00461    0.01039    0.02741
 19 Cu   -0.01296    0.00144    0.04296
 20 Cu   -0.01056   -0.05432   -0.00194
 21 Cu    0.01180   -0.01495   -0.01342
 22 Cu   -0.01743    0.01346   -0.06303
 23 Cu    0.00531   -0.00665   -0.00344
 24 Cu    0.00023   -0.00984   -0.00662
 25 Cu    0.00342   -0.02076    0.01864
 26 Cu    0.00188   -0.00776   -0.00571
 27 Cu    0.00698   -0.01790   -0.00592
 28 Cu    0.00573   -0.02728   -0.01593
 29 Cu    0.01503   -0.03247   -0.00707
 30 Cu   -0.00758    0.00187    0.04942
 31 Cu    0.00328   -0.00073    0.03885
 32 Cu    0.00615   -0.00544   -0.07936
 33 Cu    0.01325   -0.02844   -0.09802
 34 Cu   -0.00029   -0.00847   -0.00879
 35 Cu    0.00615   -0.00167   -0.01181
 36 Cu    0.02504   -0.00898   -0.01459
 37 Cu    0.05085   -0.05767   -0.05402
 38 Cu    0.00271    0.00262    0.04486
 39 Cu    0.00980    0.00428    0.04943
 40 Cu   -0.00579   -0.01557   -0.05551
 41 Cu    0.01147   -0.01969   -0.06901
 42 Cu    0.00260   -0.00691   -0.03150
 43 Cu    0.00227   -0.00161   -0.00190
 44 Cu    0.00749   -0.00733   -0.00949
 45 Cu    0.01183   -0.01443   -0.00916
 46 Cu    0.01015   -0.00731   -0.01127
 47 Cu    0.01001   -0.01661   -0.01660
 48 H     0.03062    0.07390    0.08277
 49 H    -0.38370    0.48896   -0.45044
 50 H     0.06651    0.07167    0.09876
 51 H    -0.01366    0.01331    0.00027
 52 H    -0.00435    0.00965    0.01285
 53 H    -0.02109   -0.01931    0.02206
 54 H    -0.00768   -0.01702    0.00988
 55 H     0.00388    0.02291    0.02521
 56 H    -0.03911    0.01193    0.01337
 57 H     0.01286   -0.01305    0.00478
 58 H     0.00353   -0.00547    0.01509
 59 H     0.00494   -0.00385    0.01142
 60 H    -0.00341    0.00587   -0.00485
 61 H    -0.00113    0.00302   -0.00021
 62 H     0.00744    0.00273    0.00324
 63 H    -0.01679    0.01216    0.00299
 64 H    -0.00090    0.00041    0.00634
 65 H     0.00492   -0.00192    0.00715
 66 O     0.07202    0.06406    0.09702
 67 O    -0.00950    0.02234   -0.00754
 68 O     0.01419   -0.00723   -0.00473
 69 O    -0.02398   -0.02830    0.00831
 70 O     0.00961   -0.00005    0.00544
 71 O     0.00055   -0.00443   -0.00099
 72 O    -0.00282   -0.00191    0.00307
 73 O    -0.00236    0.00539    0.00486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156009    1.466227   14.197653    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444678    3.681374   14.184594    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744532    1.465146   14.194787    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027897    3.682646   14.205695    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332204    4.347811   16.397960    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021177    2.168905   16.324561    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732172    4.410854   16.266678    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467837    2.173823   16.283353    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734711    5.916072   14.191955    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019277    8.131593   14.190675    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301149    5.888458   14.217760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582599    8.140024   14.182609    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588898    6.629504   16.273538    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296856    8.832856   16.293979    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024575    6.614661   16.308602    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302929    1.455117   14.194272    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585840    3.687208   14.178408    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175064    4.408818   16.262324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606399    2.159605   16.297375    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161440    5.912197   14.188581    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449687    8.133481   14.178434    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731028    8.850840   16.268311    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445271    6.632067   16.295458    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163086    8.847482   16.255742    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349987    1.825452   19.690338    ( 0.0000,  0.0000,  0.0000)
  49 H      7.046493    2.966696   17.551104    ( 0.0000,  0.0000,  0.0000)
  50 H      6.635721    2.518253   20.019265    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010735    4.648576   19.662414    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184062    4.538702   18.586213    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742506    3.980408   19.675615    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365815    4.900587   18.537562    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725471    1.512581   20.259824    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656855    3.093756   20.289108    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363410    6.171272   19.671331    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355631    7.069905   18.567043    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098747    6.830561   20.123035    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017721    8.994545   19.658987    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189483    8.933232   18.577648    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805032    8.456754   19.700195    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361304    9.349975   18.539940    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659499    5.902564   20.078523    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604606    7.626073   20.090474    ( 0.0000,  0.0000,  0.0000)
  66 O      7.562555    2.685225   19.607166    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028411    4.607122   19.577484    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361476    0.382954   19.544848    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161337    2.317440   20.657450    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495614    7.019291   19.565699    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033166    8.900436   19.571593    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320684    4.843921   19.541238    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106513    6.773115   20.468939    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:21  -5.10   +inf  -270.000922    2             
iter:   2  10:47:27  -6.23  -4.03  -270.000767    2             
iter:   3  10:48:33  -6.84  -4.07  -270.000748    2             
iter:   4  10:49:40  -5.78  -4.19  -270.000709    2             
iter:   5  10:50:46  -6.47  -4.34  -270.000609    2             
iter:   6  10:51:52  -6.81  -4.63  -270.000615    2             
iter:   7  10:52:59  -7.29  -4.72  -270.000620    2             
iter:   8  10:54:05  -8.04  -4.95  -270.000624    2             

Converged after 8 iterations.

Dipole moment: (43.681491, -3.021974, 0.072816) |e|*Ang

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

Kinetic:       -611.285102
Potential:     +457.775870
External:        +0.000000
XC:            -127.193749
Entropy (-ST):   -0.520531
Local:          +10.962623
--------------------------
Free energy:   -270.260890
Extrapolated:  -270.000624

Fermi level: -2.26467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52558    0.23286
  0   296     -2.49360    0.22700
  0   297     -2.34785    0.17418
  0   298     -2.01632    0.01926

  1   295     -2.59875    0.24145
  1   296     -2.55076    0.23647
  1   297     -2.44576    0.21487
  1   298     -2.36507    0.18296



Forces in eV/Ang:
  0 Cu    0.00254   -0.00843    0.03359
  1 Cu   -0.00004   -0.00323    0.05119
  2 Cu    0.00656    0.00076    0.04115
  3 Cu   -0.00293   -0.00153    0.03724
  4 Cu    0.01170    0.00023   -0.02778
  5 Cu   -0.00992    0.00239    0.00810
  6 Cu   -0.02621   -0.02585   -0.04938
  7 Cu    0.00609   -0.02417   -0.05522
  8 Cu    0.00827   -0.00753   -0.00428
  9 Cu    0.00466   -0.00340   -0.00371
 10 Cu    0.01352   -0.00220   -0.00186
 11 Cu    0.00845   -0.00295    0.00639
 12 Cu    0.04609   -0.07804    0.09007
 13 Cu    0.01497   -0.02226    0.01123
 14 Cu    0.01382   -0.01171   -0.00815
 15 Cu    0.02760   -0.01352   -0.01335
 16 Cu   -0.00469    0.00243    0.05093
 17 Cu    0.00522   -0.00218    0.04161
 18 Cu    0.00460    0.01060    0.02797
 19 Cu   -0.01339    0.00173    0.04317
 20 Cu   -0.01086   -0.05436   -0.00154
 21 Cu    0.01114   -0.01483   -0.01300
 22 Cu   -0.01728    0.01359   -0.06306
 23 Cu    0.00532   -0.00664   -0.00374
 24 Cu    0.00024   -0.00946   -0.00641
 25 Cu    0.00354   -0.02044    0.01859
 26 Cu    0.00185   -0.00797   -0.00532
 27 Cu    0.00649   -0.01771   -0.00458
 28 Cu    0.00560   -0.02681   -0.01557
 29 Cu    0.01543   -0.03223   -0.00607
 30 Cu   -0.00750    0.00195    0.04914
 31 Cu    0.00335   -0.00105    0.03884
 32 Cu    0.00598   -0.00561   -0.07938
 33 Cu    0.01338   -0.02803   -0.09831
 34 Cu   -0.00025   -0.00855   -0.00852
 35 Cu    0.00592   -0.00180   -0.01125
 36 Cu    0.02479   -0.00900   -0.01356
 37 Cu    0.05104   -0.05770   -0.05092
 38 Cu    0.00286    0.00251    0.04536
 39 Cu    0.01009    0.00452    0.04986
 40 Cu   -0.00549   -0.01565   -0.05551
 41 Cu    0.01151   -0.02041   -0.06869
 42 Cu    0.00315   -0.00656   -0.03145
 43 Cu    0.00253   -0.00121   -0.00173
 44 Cu    0.00790   -0.00756   -0.00881
 45 Cu    0.01231   -0.01400   -0.00748
 46 Cu    0.00985   -0.00701   -0.01014
 47 Cu    0.01033   -0.01637   -0.01588
 48 H     0.07814   -0.00865    0.09099
 49 H    -0.38667    0.48784   -0.45038
 50 H     0.10556    0.07512    0.08139
 51 H    -0.01202    0.01441    0.00001
 52 H    -0.00387    0.00962    0.00987
 53 H    -0.01937   -0.01971    0.02067
 54 H    -0.00755   -0.01543    0.00497
 55 H     0.00547    0.02920    0.02792
 56 H    -0.06125    0.04423   -0.00193
 57 H     0.01182   -0.01009    0.00383
 58 H     0.00336   -0.00510    0.00853
 59 H     0.00277   -0.00406    0.01270
 60 H    -0.01746    0.00587   -0.00377
 61 H    -0.00384    0.00283    0.01222
 62 H     0.01756    0.01570    0.00026
 63 H    -0.01821    0.01463    0.00027
 64 H    -0.00161   -0.00079    0.00455
 65 H     0.00346   -0.00094    0.00710
 66 O    -0.02440    0.14732    0.11636
 67 O    -0.01096    0.02282   -0.00415
 68 O     0.00813   -0.03018    0.00500
 69 O     0.00291   -0.06697    0.01694
 70 O     0.01119   -0.00332    0.01060
 71 O     0.01807   -0.00515   -0.01737
 72 O    -0.00745   -0.00332    0.01013
 73 O     0.00144    0.00437    0.00550

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156173    1.466232   14.197448    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444884    3.681362   14.184585    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744766    1.465219   14.195010    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028046    3.682514   14.205884    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332603    4.347521   16.398281    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021871    2.168803   16.325421    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732451    4.410752   16.266758    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468144    2.173813   16.283353    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734796    5.916006   14.191952    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019286    8.131537   14.190758    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301189    5.888336   14.217848    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582597    8.140018   14.182625    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589128    6.629260   16.273563    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297027    8.832627   16.294176    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024830    6.614470   16.308583    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302872    1.454941   14.194181    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585968    3.687247   14.178289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175529    4.408870   16.261993    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606926    2.159491   16.296604    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161511    5.912255   14.188389    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449763    8.133512   14.178292    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731134    8.850924   16.268380    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445484    6.632125   16.295229    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163209    8.847399   16.255474    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348093    1.825955   19.685925    ( 0.0000,  0.0000,  0.0000)
  49 H      7.041624    2.964680   17.549612    ( 0.0000,  0.0000,  0.0000)
  50 H      6.634380    2.518846   20.018662    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010919    4.647316   19.662191    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184575    4.537442   18.586471    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742234    3.980401   19.674610    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366440    4.900084   18.536997    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726341    1.512781   20.260987    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656365    3.093834   20.289910    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363721    6.171248   19.671564    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355818    7.070092   18.567661    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099179    6.830446   20.122718    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018120    8.996216   19.659289    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189729    8.934248   18.577935    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804990    8.458474   19.700041    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363393    9.347855   18.537979    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659687    5.902457   20.078681    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604765    7.625818   20.090447    ( 0.0000,  0.0000,  0.0000)
  66 O      7.560420    2.685932   19.604685    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028613    4.606267   19.577425    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361411    0.384131   19.543166    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161367    2.317020   20.658503    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495888    7.019404   19.566202    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033492    8.901018   19.571843    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320922    4.843579   19.540680    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106698    6.773090   20.468696    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:50  -5.00   +inf  -270.001840    3             
iter:   2  10:56:57  -5.91  -3.85  -270.001804    2             
iter:   3  10:58:03  -6.66  -3.95  -270.001552    2             
iter:   4  10:59:09  -5.68  -4.16  -270.001607    3             
iter:   5  11:00:15  -6.71  -4.30  -270.001526    2             
iter:   6  11:01:22  -6.57  -4.47  -270.001493    2             
iter:   7  11:02:28  -6.93  -4.71  -270.001464    2             
iter:   8  11:03:34  -7.76  -4.81  -270.001457    2             

Converged after 8 iterations.

Dipole moment: (43.700489, -3.080515, 0.074257) |e|*Ang

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

Kinetic:       -611.104013
Potential:     +457.616110
External:        +0.000000
XC:            -127.212782
Entropy (-ST):   -0.520581
Local:          +10.959518
--------------------------
Free energy:   -270.261748
Extrapolated:  -270.001457

Fermi level: -2.26387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52492    0.23288
  0   296     -2.49292    0.22702
  0   297     -2.34713    0.17423
  0   298     -2.01535    0.01923

  1   295     -2.59804    0.24146
  1   296     -2.54989    0.23646
  1   297     -2.44493    0.21486
  1   298     -2.36426    0.18296



Forces in eV/Ang:
  0 Cu    0.00279   -0.00800    0.03332
  1 Cu   -0.00052   -0.00349    0.05037
  2 Cu    0.00655    0.00061    0.04090
  3 Cu   -0.00232   -0.00176    0.03678
  4 Cu    0.01175   -0.00092   -0.02847
  5 Cu   -0.00902    0.00277    0.00709
  6 Cu   -0.02652   -0.02594   -0.04999
  7 Cu    0.00498   -0.02439   -0.05669
  8 Cu    0.00838   -0.00742   -0.00519
  9 Cu    0.00458   -0.00382   -0.00459
 10 Cu    0.01380   -0.00217   -0.00320
 11 Cu    0.00826   -0.00299    0.00571
 12 Cu    0.04451   -0.07692    0.08483
 13 Cu    0.01587   -0.02212    0.00745
 14 Cu    0.01401   -0.01035   -0.01270
 15 Cu    0.02824   -0.01374   -0.01730
 16 Cu   -0.00468    0.00269    0.04962
 17 Cu    0.00513   -0.00221    0.04061
 18 Cu    0.00464    0.01032    0.02669
 19 Cu   -0.01302    0.00174    0.04211
 20 Cu   -0.01080   -0.05430   -0.00223
 21 Cu    0.01181   -0.01504   -0.01360
 22 Cu   -0.01775    0.01392   -0.06405
 23 Cu    0.00566   -0.00634   -0.00327
 24 Cu    0.00032   -0.00973   -0.00659
 25 Cu    0.00344   -0.02031    0.01810
 26 Cu    0.00189   -0.00817   -0.00618
 27 Cu    0.00630   -0.01669   -0.00804
 28 Cu    0.00512   -0.02740   -0.01948
 29 Cu    0.01396   -0.03148   -0.00867
 30 Cu   -0.00775    0.00171    0.04868
 31 Cu    0.00323   -0.00105    0.03793
 32 Cu    0.00642   -0.00593   -0.08062
 33 Cu    0.01401   -0.02847   -0.09921
 34 Cu    0.00008   -0.00796   -0.00855
 35 Cu    0.00598   -0.00222   -0.01137
 36 Cu    0.02541   -0.00782   -0.01812
 37 Cu    0.05022   -0.05728   -0.05203
 38 Cu    0.00279    0.00279    0.04381
 39 Cu    0.00981    0.00461    0.04870
 40 Cu   -0.00586   -0.01487   -0.05701
 41 Cu    0.01186   -0.01941   -0.07013
 42 Cu    0.00305   -0.00684   -0.03230
 43 Cu    0.00256   -0.00096   -0.00169
 44 Cu    0.00823   -0.00774   -0.00916
 45 Cu    0.01346   -0.01559   -0.01063
 46 Cu    0.01129   -0.00675   -0.01224
 47 Cu    0.01041   -0.01740   -0.01961
 48 H     0.07584   -0.00556    0.09152
 49 H    -0.38945    0.48525   -0.45071
 50 H     0.10670    0.07255    0.08160
 51 H    -0.01224    0.01544    0.00000
 52 H    -0.00251    0.00892    0.00130
 53 H    -0.02021   -0.02008    0.02124
 54 H    -0.00755   -0.01361    0.00464
 55 H    -0.01135    0.00067    0.01367
 56 H    -0.04705    0.02174    0.00857
 57 H     0.01033   -0.00712    0.00318
 58 H     0.00332   -0.00482    0.00481
 59 H     0.00057   -0.00372    0.01417
 60 H    -0.01407    0.00374   -0.00363
 61 H    -0.00356    0.00270    0.01133
 62 H     0.01558    0.01073    0.00110
 63 H    -0.02002    0.01688    0.00110
 64 H    -0.00128    0.00030    0.00398
 65 H     0.00138    0.00225    0.00563
 66 O    -0.02050    0.14226    0.13007
 67 O    -0.01172    0.02176    0.00924
 68 O     0.01041   -0.02363    0.00874
 69 O     0.00197   -0.00725    0.01846
 70 O     0.01196   -0.00745    0.01377
 71 O     0.01137   -0.00841   -0.01603
 72 O    -0.00849   -0.00341    0.01315
 73 O     0.00548   -0.00127    0.00631

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156368    1.466225   14.197221    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445103    3.681339   14.184569    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745053    1.465317   14.195284    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028206    3.682368   14.206094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333013    4.347203   16.398560    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022703    2.168710   16.326431    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732780    4.410659   16.266779    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468520    2.173812   16.283316    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734911    5.915941   14.191946    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019288    8.131484   14.190864    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301251    5.888195   14.217949    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582600    8.140026   14.182658    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589369    6.629003   16.273543    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297226    8.832408   16.294364    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025109    6.614256   16.308508    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302821    1.454762   14.194083    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586123    3.687259   14.178138    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176072    4.408944   16.261537    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607490    2.159403   16.295792    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161613    5.912342   14.188179    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449873    8.133526   14.178129    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731292    8.851034   16.268450    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445761    6.632206   16.294939    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163352    8.847334   16.255097    ( 0.0000,  0.0000,  0.0000)
  48 H      0.346552    1.825330   19.680953    ( 0.0000,  0.0000,  0.0000)
  49 H      7.035758    2.962213   17.547998    ( 0.0000,  0.0000,  0.0000)
  50 H      6.633259    2.519477   20.017658    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011212    4.645808   19.661939    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185175    4.535918   18.586623    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741779    3.980414   19.673290    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367214    4.899630   18.536280    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727290    1.512884   20.262322    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655485    3.094255   20.290775    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364061    6.171342   19.671824    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356069    7.070326   18.568207    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099638    6.830289   20.122387    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018447    8.998177   19.659655    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189897    8.935471   18.578385    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805032    8.460541   19.699806    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365648    9.345564   18.535778    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659946    5.902316   20.078797    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604913    7.625536   20.090421    ( 0.0000,  0.0000,  0.0000)
  66 O      7.556661    2.687823   19.602376    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028863    4.605138   19.577457    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361328    0.385106   19.541445    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161978    2.316395   20.659526    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496218    7.019523   19.566861    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034100    8.901644   19.571871    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321045    4.843172   19.540170    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106966    6.772988   20.468439    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:05:19  -4.79   +inf  -270.003468    3             
iter:   2  11:06:26  -5.79  -3.75  -270.002861    3             
iter:   3  11:07:32  -6.39  -3.88  -270.002689    2             
iter:   4  11:08:39  -5.91  -4.01  -270.002460    3             
iter:   5  11:09:45  -6.24  -4.15  -270.002442    2             
iter:   6  11:10:51  -6.52  -4.44  -270.002419    2             
iter:   7  11:11:57  -6.23  -4.51  -270.002440    2             
iter:   8  11:13:04  -7.75  -4.65  -270.002430    2             

Converged after 8 iterations.

Dipole moment: (43.754426, -3.160160, 0.072995) |e|*Ang

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

Kinetic:       -611.335262
Potential:     +457.813215
External:        +0.000000
XC:            -127.174897
Entropy (-ST):   -0.520530
Local:          +10.954779
--------------------------
Free energy:   -270.262695
Extrapolated:  -270.002430

Fermi level: -2.26452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52551    0.23287
  0   296     -2.49356    0.22702
  0   297     -2.34782    0.17425
  0   298     -2.01602    0.01923

  1   295     -2.59881    0.24147
  1   296     -2.55058    0.23647
  1   297     -2.44567    0.21489
  1   298     -2.36502    0.18301



Forces in eV/Ang:
  0 Cu    0.00189   -0.01006    0.03206
  1 Cu    0.00059   -0.00284    0.05088
  2 Cu    0.00616   -0.00041    0.03962
  3 Cu   -0.00404   -0.00119    0.03610
  4 Cu    0.01204    0.00170   -0.02629
  5 Cu   -0.00996    0.00203    0.00911
  6 Cu   -0.02533   -0.02487   -0.04772
  7 Cu    0.00665   -0.02499   -0.05377
  8 Cu    0.00774   -0.00760   -0.00343
  9 Cu    0.00530   -0.00288   -0.00487
 10 Cu    0.01487   -0.00272   -0.00008
 11 Cu    0.00825   -0.00231    0.00556
 12 Cu    0.04421   -0.07299    0.08373
 13 Cu    0.01357   -0.02133    0.00620
 14 Cu    0.01467   -0.01147   -0.00995
 15 Cu    0.02925   -0.01354   -0.01391
 16 Cu   -0.00404    0.00325    0.05104
 17 Cu    0.00583   -0.00216    0.04132
 18 Cu    0.00437    0.01204    0.02844
 19 Cu   -0.01354    0.00147    0.04270
 20 Cu   -0.01048   -0.05550   -0.00079
 21 Cu    0.01085   -0.01461   -0.01213
 22 Cu   -0.01697    0.01400   -0.06352
 23 Cu    0.00577   -0.00733   -0.00383
 24 Cu    0.00135   -0.00898   -0.00506
 25 Cu    0.00426   -0.02042    0.01864
 26 Cu    0.00132   -0.00921   -0.00540
 27 Cu    0.00471   -0.01845   -0.00475
 28 Cu    0.00463   -0.02843   -0.02035
 29 Cu    0.01662   -0.03174   -0.00674
 30 Cu   -0.00647    0.00096    0.04795
 31 Cu    0.00378   -0.00087    0.03857
 32 Cu    0.00601   -0.00615   -0.07907
 33 Cu    0.01295   -0.02631   -0.09907
 34 Cu    0.00005   -0.00794   -0.00769
 35 Cu    0.00488   -0.00130   -0.00915
 36 Cu    0.02318   -0.00713   -0.01488
 37 Cu    0.05166   -0.05613   -0.04752
 38 Cu    0.00245    0.00348    0.04569
 39 Cu    0.00963    0.00431    0.04997
 40 Cu   -0.00576   -0.01658   -0.05626
 41 Cu    0.01149   -0.02282   -0.06877
 42 Cu    0.00336   -0.00572   -0.03191
 43 Cu    0.00173   -0.00110   -0.00142
 44 Cu    0.00832   -0.00819   -0.00747
 45 Cu    0.01351   -0.01477   -0.01077
 46 Cu    0.00954   -0.00700   -0.01020
 47 Cu    0.01127   -0.01718   -0.01798
 48 H     0.01539    0.09490    0.08015
 49 H    -0.39396    0.48300   -0.44981
 50 H     0.06085    0.06477    0.10259
 51 H    -0.01485    0.01555    0.00053
 52 H    -0.00180    0.00714    0.00031
 53 H    -0.02470   -0.01987    0.02321
 54 H    -0.00781   -0.01264    0.01245
 55 H    -0.02563   -0.02571    0.00204
 56 H    -0.01438   -0.02772    0.03250
 57 H     0.01033   -0.00733    0.00350
 58 H     0.00444   -0.00513    0.00933
 59 H     0.00035   -0.00343    0.01515
 60 H     0.00411    0.00103   -0.00421
 61 H     0.00005    0.00392   -0.00414
 62 H     0.00242   -0.00957    0.00555
 63 H    -0.02028    0.01705    0.00719
 64 H    -0.00031    0.00145    0.00424
 65 H     0.00122    0.00395    0.00454
 66 O     0.09799    0.04291    0.11292
 67 O    -0.01057    0.01565    0.01111
 68 O     0.01909    0.00263    0.00403
 69 O    -0.02935    0.06635    0.01314
 70 O     0.00930   -0.00684    0.00435
 71 O    -0.01373   -0.00620    0.00143
 72 O    -0.00437   -0.00352    0.00355
 73 O     0.00364   -0.00506    0.00627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156582    1.466199   14.197016    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445351    3.681321   14.184545    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745434    1.465442   14.195692    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028380    3.682221   14.206337    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333430    4.346931   16.398781    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023646    2.168649   16.327617    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733181    4.410562   16.266778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469001    2.173832   16.283309    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735071    5.915858   14.191916    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019304    8.131452   14.191035    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301363    5.888024   14.218080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582595    8.140029   14.182734    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589581    6.628693   16.273538    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297445    8.832187   16.294525    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025477    6.614007   16.308399    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302776    1.454585   14.194003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586284    3.687255   14.177992    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176658    4.409067   16.260996    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608119    2.159378   16.295053    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161737    5.912464   14.187955    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450032    8.133512   14.177974    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731518    8.851198   16.268519    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446084    6.632312   16.294617    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163537    8.847306   16.254619    ( 0.0000,  0.0000,  0.0000)
  48 H      0.344258    1.825322   19.675093    ( 0.0000,  0.0000,  0.0000)
  49 H      7.028556    2.959184   17.546294    ( 0.0000,  0.0000,  0.0000)
  50 H      6.631507    2.519975   20.016525    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011608    4.643951   19.661661    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185889    4.534004   18.586569    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740973    3.980463   19.671575    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368188    4.899290   18.535529    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728040    1.512280   20.263630    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654782    3.094052   20.292257    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364432    6.171600   19.672126    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356423    7.070616   18.568738    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100121    6.830086   20.122063    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019071    9.000449   19.660089    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190017    8.936984   18.578687    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804905    8.462589   19.699555    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368038    9.343127   18.533435    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660325    5.902150   20.078859    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605038    7.625253   20.090364    ( 0.0000,  0.0000,  0.0000)
  66 O      7.553377    2.689102   19.599951    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029182    4.603494   19.577657    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361396    0.386326   19.539627    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162707    2.317097   20.660366    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496556    7.019662   19.567518    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034535    8.902374   19.571972    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321088    4.842685   19.539517    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107297    6.772702   20.468163    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:17:34  -4.55   +inf  -270.005758    3             
iter:   2  11:18:40  -5.28  -3.59  -270.004820    3             
iter:   3  11:19:46  -6.03  -3.65  -270.003631    2             
iter:   4  11:20:52  -5.14  -4.02  -270.003405    3             
iter:   5  11:21:58  -6.34  -4.16  -270.003359    2             
iter:   6  11:23:05  -6.33  -4.32  -270.003241    2             
iter:   7  11:24:11  -6.08  -4.49  -270.003215    2             
iter:   8  11:25:17  -7.10  -4.63  -270.003213    2             
iter:   9  11:26:23  -6.92  -4.66  -270.003197    2             
iter:  10  11:27:29  -7.43  -4.86  -270.003188    2             

Converged after 10 iterations.

Dipole moment: (43.786216, -3.255359, 0.073213) |e|*Ang

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

Kinetic:       -611.304919
Potential:     +457.774811
External:        +0.000000
XC:            -127.168712
Entropy (-ST):   -0.520553
Local:          +10.955910
--------------------------
Free energy:   -270.263464
Extrapolated:  -270.003188

Fermi level: -2.26438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52552    0.23290
  0   296     -2.49348    0.22703
  0   297     -2.34768    0.17425
  0   298     -2.01579    0.01921

  1   295     -2.59875    0.24147
  1   296     -2.55029    0.23645
  1   297     -2.44554    0.21489
  1   298     -2.36494    0.18304



Forces in eV/Ang:
  0 Cu    0.00259   -0.00882    0.03390
  1 Cu   -0.00025   -0.00306    0.05155
  2 Cu    0.00615   -0.00019    0.04131
  3 Cu   -0.00281   -0.00134    0.03732
  4 Cu    0.01219   -0.00052   -0.02708
  5 Cu   -0.00801    0.00299    0.00848
  6 Cu   -0.02624   -0.02517   -0.04840
  7 Cu    0.00464   -0.02504   -0.05566
  8 Cu    0.00851   -0.00696   -0.00516
  9 Cu    0.00487   -0.00345   -0.00615
 10 Cu    0.01404   -0.00253   -0.00403
 11 Cu    0.00800   -0.00234    0.00344
 12 Cu    0.04264   -0.07339    0.08122
 13 Cu    0.01649   -0.02061    0.00693
 14 Cu    0.01366   -0.01022   -0.01123
 15 Cu    0.02837   -0.01319   -0.01652
 16 Cu   -0.00432    0.00331    0.05085
 17 Cu    0.00547   -0.00239    0.04155
 18 Cu    0.00458    0.01107    0.02811
 19 Cu   -0.01304    0.00137    0.04308
 20 Cu   -0.01068   -0.05520   -0.00090
 21 Cu    0.01200   -0.01512   -0.01254
 22 Cu   -0.01786    0.01427   -0.06396
 23 Cu    0.00574   -0.00695   -0.00382
 24 Cu    0.00147   -0.01011   -0.00749
 25 Cu    0.00402   -0.02016    0.01657
 26 Cu    0.00189   -0.00951   -0.00762
 27 Cu    0.00650   -0.01654   -0.00676
 28 Cu    0.00563   -0.02789   -0.02055
 29 Cu    0.01392   -0.03093   -0.00758
 30 Cu   -0.00717    0.00109    0.04943
 31 Cu    0.00341   -0.00076    0.03892
 32 Cu    0.00647   -0.00646   -0.08023
 33 Cu    0.01416   -0.02732   -0.09934
 34 Cu    0.00103   -0.00721   -0.00889
 35 Cu    0.00597   -0.00170   -0.00995
 36 Cu    0.02506   -0.00631   -0.01825
 37 Cu    0.05108   -0.05620   -0.04701
 38 Cu    0.00253    0.00345    0.04482
 39 Cu    0.00947    0.00428    0.04982
 40 Cu   -0.00631   -0.01519   -0.05743
 41 Cu    0.01237   -0.02075   -0.06985
 42 Cu    0.00337   -0.00649   -0.03228
 43 Cu    0.00206   -0.00127   -0.00166
 44 Cu    0.00833   -0.00784   -0.00894
 45 Cu    0.01376   -0.01654   -0.01083
 46 Cu    0.01073   -0.00687   -0.01084
 47 Cu    0.01134   -0.01804   -0.01728
 48 H    -0.00970    0.14027    0.08219
 49 H    -0.39630    0.47935   -0.44939
 50 H     0.03967    0.06014    0.11423
 51 H    -0.01739    0.01837    0.00064
 52 H    -0.00411    0.00877    0.01253
 53 H    -0.02750   -0.02065    0.02617
 54 H    -0.00876   -0.00996    0.01805
 55 H    -0.01192    0.00271    0.01415
 56 H    -0.01697   -0.02124    0.02693
 57 H     0.01205   -0.01025    0.00316
 58 H     0.00529   -0.00515    0.01349
 59 H     0.00046   -0.00313    0.01565
 60 H     0.00557   -0.00420   -0.00423
 61 H     0.00231    0.00290   -0.01272
 62 H    -0.00077   -0.02038    0.00742
 63 H    -0.02360    0.01950    0.01753
 64 H    -0.00151   -0.00079    0.00256
 65 H     0.00343    0.00078    0.00496
 66 O     0.16014    0.00116    0.11598
 67 O    -0.00898    0.02270   -0.00497
 68 O     0.02240    0.01344   -0.00856
 69 O    -0.04620    0.02274    0.00080
 70 O     0.00539   -0.00241   -0.00370
 71 O    -0.01661   -0.00978    0.01223
 72 O    -0.00332   -0.00114   -0.00194
 73 O     0.00249    0.00180    0.00553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156825    1.466174   14.196805    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445611    3.681301   14.184482    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745890    1.465608   14.196150    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028563    3.682076   14.206576    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333814    4.346708   16.398899    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024754    2.168641   16.329010    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733632    4.410501   16.266722    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469560    2.173891   16.283277    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735275    5.915765   14.191853    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019338    8.131424   14.191218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301525    5.887826   14.218194    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582589    8.140022   14.182805    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589801    6.628382   16.273505    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297704    8.831984   16.294656    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025872    6.613744   16.308230    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302757    1.454439   14.193928    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586473    3.687222   14.177845    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177320    4.409267   16.260297    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608777    2.159426   16.294451    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161889    5.912621   14.187714    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450238    8.133480   14.177796    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731816    8.851376   16.268581    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446476    6.632455   16.294249    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163761    8.847305   16.254056    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340684    1.826946   19.668420    ( 0.0000,  0.0000,  0.0000)
  49 H      7.020036    2.955513   17.544623    ( 0.0000,  0.0000,  0.0000)
  50 H      6.628662    2.520201   20.015451    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012059    4.641763   19.661358    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186645    4.531713   18.586541    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739728    3.980530   19.669480    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369357    4.899169   18.534876    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728902    1.511568   20.265201    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654193    3.093328   20.294298    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364865    6.171967   19.672463    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356905    7.070967   18.569329    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100621    6.829846   20.121761    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020045    9.002912   19.660590    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190118    8.938761   18.578592    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804523    8.464304   19.699333    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370403    9.340681   18.531239    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660808    5.901901   20.078813    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605179    7.624897   20.090266    ( 0.0000,  0.0000,  0.0000)
  66 O      7.552128    2.688724   19.597495    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029602    4.601446   19.577660    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361696    0.388019   19.537473    ( 0.0000,  0.0000,  0.0000)
  69 O      5.163212    2.318205   20.660696    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496795    7.019920   19.567979    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034719    8.903114   19.572395    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321058    4.842183   19.538577    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107666    6.772375   20.467847    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:15  -4.66   +inf  -270.005411    2             
iter:   2  11:30:21  -5.45  -3.65  -270.004875    2             
iter:   3  11:31:27  -6.24  -3.71  -270.004467    2             
iter:   4  11:32:34  -5.61  -3.99  -270.004328    2             
iter:   5  11:33:40  -6.41  -4.17  -270.004175    3             
iter:   6  11:34:46  -6.58  -4.32  -270.004176    2             
iter:   7  11:35:52  -6.66  -4.49  -270.004227    2             
iter:   8  11:36:59  -7.62  -4.70  -270.004216    2             

Converged after 8 iterations.

Dipole moment: (43.760042, -3.350974, 0.073376) |e|*Ang

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

Kinetic:       -611.357444
Potential:     +457.832245
External:        +0.000000
XC:            -127.179514
Entropy (-ST):   -0.520508
Local:          +10.960751
--------------------------
Free energy:   -270.264470
Extrapolated:  -270.004216

Fermi level: -2.26384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52491    0.23289
  0   296     -2.49293    0.22703
  0   297     -2.34711    0.17423
  0   298     -2.01531    0.01922

  1   295     -2.59833    0.24148
  1   296     -2.54974    0.23644
  1   297     -2.44511    0.21492
  1   298     -2.36450    0.18309



Forces in eV/Ang:
  0 Cu    0.00251   -0.00892    0.03420
  1 Cu   -0.00046   -0.00325    0.05239
  2 Cu    0.00639   -0.00000    0.04199
  3 Cu   -0.00276   -0.00139    0.03778
  4 Cu    0.01226   -0.00033   -0.02602
  5 Cu   -0.00754    0.00285    0.01013
  6 Cu   -0.02591   -0.02508   -0.04697
  7 Cu    0.00449   -0.02550   -0.05431
  8 Cu    0.00792   -0.00739   -0.00373
  9 Cu    0.00621   -0.00322   -0.00668
 10 Cu    0.01459   -0.00331   -0.00317
 11 Cu    0.00741   -0.00251    0.00297
 12 Cu    0.04206   -0.07167    0.08334
 13 Cu    0.01542   -0.02046    0.00894
 14 Cu    0.01379   -0.01187   -0.00728
 15 Cu    0.02849   -0.01274   -0.01295
 16 Cu   -0.00441    0.00301    0.05218
 17 Cu    0.00550   -0.00204    0.04288
 18 Cu    0.00479    0.01085    0.02975
 19 Cu   -0.01327    0.00164    0.04423
 20 Cu   -0.01081   -0.05538    0.00063
 21 Cu    0.01150   -0.01493   -0.01131
 22 Cu   -0.01749    0.01445   -0.06333
 23 Cu    0.00549   -0.00706   -0.00423
 24 Cu    0.00203   -0.00964   -0.00790
 25 Cu    0.00350   -0.01967    0.01558
 26 Cu    0.00214   -0.00940   -0.00815
 27 Cu    0.00647   -0.01619   -0.00330
 28 Cu    0.00589   -0.02666   -0.01825
 29 Cu    0.01381   -0.03022   -0.00357
 30 Cu   -0.00732    0.00118    0.05016
 31 Cu    0.00355   -0.00085    0.04021
 32 Cu    0.00666   -0.00680   -0.07904
 33 Cu    0.01425   -0.02693   -0.09922
 34 Cu    0.00143   -0.00739   -0.00787
 35 Cu    0.00528   -0.00200   -0.00827
 36 Cu    0.02437   -0.00784   -0.01426
 37 Cu    0.05307   -0.05558   -0.04278
 38 Cu    0.00240    0.00317    0.04663
 39 Cu    0.00969    0.00463    0.05165
 40 Cu   -0.00600   -0.01514   -0.05620
 41 Cu    0.01236   -0.02158   -0.06838
 42 Cu    0.00387   -0.00593   -0.03114
 43 Cu    0.00247   -0.00067   -0.00260
 44 Cu    0.00826   -0.00764   -0.00872
 45 Cu    0.01446   -0.01497   -0.00614
 46 Cu    0.01048   -0.00657   -0.00765
 47 Cu    0.01103   -0.01673   -0.01372
 48 H     0.04945    0.03841    0.09300
 49 H    -0.40233    0.47574   -0.45085
 50 H     0.08920    0.06659    0.09263
 51 H    -0.01655    0.01961   -0.00020
 52 H    -0.00467    0.00789    0.01690
 53 H    -0.02511   -0.02197    0.02615
 54 H    -0.00908   -0.00784    0.01053
 55 H     0.00063    0.02939    0.02481
 56 H    -0.04710    0.02466    0.00231
 57 H     0.01265   -0.01063    0.00216
 58 H     0.00482   -0.00461    0.00784
 59 H     0.00179   -0.00268    0.01494
 60 H    -0.01513   -0.00607   -0.00274
 61 H     0.00025    0.00206    0.00504
 62 H     0.01747    0.00161    0.00257
 63 H    -0.02337    0.02065    0.01180
 64 H    -0.00236   -0.00266    0.00113
 65 H     0.00456   -0.00188    0.00504
 66 O     0.03614    0.11638    0.13510
 67 O    -0.01258    0.02865   -0.01036
 68 O     0.00766   -0.02694    0.00720
 69 O    -0.01968   -0.06122    0.01631
 70 O     0.00718   -0.00255    0.00097
 71 O     0.01007   -0.01041   -0.01018
 72 O    -0.00743   -0.00175    0.00817
 73 O    -0.00261    0.00466    0.00455

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157068    1.466145   14.196649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445922    3.681289   14.184353    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746454    1.465810   14.196690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028744    3.681933   14.206809    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334134    4.346605   16.398978    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026002    2.168708   16.330718    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734147    4.410444   16.266720    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470203    2.174022   16.283325    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735528    5.915658   14.191725    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019415    8.131418   14.191398    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301737    5.887603   14.218258    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582584    8.140004   14.182855    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590023    6.628089   16.273548    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298015    8.831853   16.294818    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026292    6.613485   16.308104    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302785    1.454342   14.193910    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586666    3.687139   14.177767    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178042    4.409521   16.259526    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609499    2.159584   16.294215    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162080    5.912845   14.187428    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450500    8.133440   14.177594    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732223    8.851614   16.268769    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446942    6.632658   16.293918    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164014    8.847390   16.253509    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337363    1.827578   19.661139    ( 0.0000,  0.0000,  0.0000)
  49 H      7.009880    2.951030   17.543080    ( 0.0000,  0.0000,  0.0000)
  50 H      6.625987    2.520242   20.013737    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012568    4.639166   19.660992    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187397    4.528924   18.586683    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738009    3.980577   19.666882    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370769    4.899438   18.534125    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730297    1.511518   20.267468    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652836    3.093298   20.296367    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365388    6.172447   19.672807    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357527    7.071404   18.569821    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101171    6.829576   20.121476    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020844    9.005518   19.661211    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190109    8.940815   18.578487    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804351    8.466135   19.699011    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372614    9.338379   18.529161    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661399    5.901488   20.078575    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605359    7.624369   20.090088    ( 0.0000,  0.0000,  0.0000)
  66 O      7.549992    2.689585   19.595582    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030059    4.599045   19.577197    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361847    0.389090   19.535420    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164257    2.317291   20.660814    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496936    7.020325   19.568301    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035373    8.903818   19.572533    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320806    4.841673   19.537560    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107919    6.772084   20.467441    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:48  -4.60   +inf  -270.005909    2             
iter:   2  11:41:54  -5.61  -3.66  -270.005730    2             
iter:   3  11:43:00  -6.31  -3.77  -270.005312    2             
iter:   4  11:44:07  -5.47  -3.92  -270.005368    2             
iter:   5  11:45:13  -6.23  -4.09  -270.005229    3             
iter:   6  11:46:19  -6.43  -4.29  -270.005115    2             
iter:   7  11:47:26  -5.90  -4.39  -270.005107    2             
iter:   8  11:48:32  -7.43  -4.59  -270.005080    2             

Converged after 8 iterations.

Dipole moment: (43.751293, -3.473987, 0.076064) |e|*Ang

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

Kinetic:       -611.049096
Potential:     +457.564101
External:        +0.000000
XC:            -127.219245
Entropy (-ST):   -0.520629
Local:          +10.959475
--------------------------
Free energy:   -270.265395
Extrapolated:  -270.005080

Fermi level: -2.26263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52397    0.23293
  0   296     -2.49170    0.22703
  0   297     -2.34594    0.17426
  0   298     -2.01387    0.01918

  1   295     -2.59725    0.24149
  1   296     -2.54840    0.23643
  1   297     -2.44376    0.21488
  1   298     -2.36323    0.18306



Forces in eV/Ang:
  0 Cu    0.00288   -0.00860    0.03400
  1 Cu   -0.00054   -0.00256    0.05124
  2 Cu    0.00531   -0.00114    0.04064
  3 Cu   -0.00245   -0.00073    0.03653
  4 Cu    0.01346   -0.00227   -0.02735
  5 Cu   -0.00523    0.00454    0.00834
  6 Cu   -0.02735   -0.02454   -0.04802
  7 Cu    0.00294   -0.02492   -0.05649
  8 Cu    0.00857   -0.00461   -0.00381
  9 Cu    0.00556   -0.00495   -0.00697
 10 Cu    0.01447   -0.00204   -0.00737
 11 Cu    0.00750   -0.00298   -0.00097
 12 Cu    0.04250   -0.07011    0.07698
 13 Cu    0.01694   -0.01997    0.00357
 14 Cu    0.00965   -0.00935   -0.01414
 15 Cu    0.02589   -0.01161   -0.01777
 16 Cu   -0.00417    0.00400    0.04954
 17 Cu    0.00607   -0.00271    0.04019
 18 Cu    0.00420    0.01110    0.02667
 19 Cu   -0.01276    0.00065    0.04207
 20 Cu   -0.01079   -0.05573   -0.00129
 21 Cu    0.01365   -0.01622   -0.01343
 22 Cu   -0.01920    0.01441   -0.06566
 23 Cu    0.00705   -0.00760   -0.00358
 24 Cu    0.00331   -0.01037   -0.01002
 25 Cu    0.00300   -0.02013    0.01398
 26 Cu    0.00108   -0.00969   -0.00992
 27 Cu    0.00757   -0.01495   -0.00732
 28 Cu    0.00650   -0.02957   -0.02230
 29 Cu    0.01154   -0.02846   -0.00574
 30 Cu   -0.00663    0.00057    0.04914
 31 Cu    0.00334   -0.00040    0.03743
 32 Cu    0.00646   -0.00692   -0.08233
 33 Cu    0.01498   -0.02732   -0.10126
 34 Cu    0.00117   -0.00624   -0.01013
 35 Cu    0.00605   -0.00145   -0.00886
 36 Cu    0.02626   -0.00663   -0.01877
 37 Cu    0.05527   -0.05403   -0.04424
 38 Cu    0.00275    0.00425    0.04200
 39 Cu    0.00863    0.00348    0.04788
 40 Cu   -0.00762   -0.01418   -0.06142
 41 Cu    0.01420   -0.01986   -0.07280
 42 Cu    0.00383   -0.00722   -0.03488
 43 Cu    0.00068   -0.00304   -0.00213
 44 Cu    0.00880   -0.00565   -0.00934
 45 Cu    0.01468   -0.01758   -0.00933
 46 Cu    0.01160   -0.00687   -0.00768
 47 Cu    0.01101   -0.01816   -0.01536
 48 H     0.06530    0.01568    0.09907
 49 H    -0.40724    0.46928   -0.45330
 50 H     0.10577    0.06749    0.08841
 51 H    -0.01727    0.02043   -0.00139
 52 H    -0.00208    0.00469   -0.00193
 53 H    -0.02128   -0.02175    0.02758
 54 H    -0.01002   -0.00602    0.00508
 55 H    -0.03030   -0.02321   -0.00372
 56 H    -0.02234   -0.01265    0.01589
 57 H     0.01012   -0.00825    0.00024
 58 H     0.00317   -0.00417   -0.00075
 59 H     0.00129   -0.00150    0.01434
 60 H    -0.01085   -0.01113   -0.00339
 61 H     0.00052    0.00071    0.01199
 62 H     0.01828   -0.00172    0.00290
 63 H    -0.02389    0.02215    0.00586
 64 H    -0.00123    0.00102    0.00232
 65 H     0.00236    0.00138    0.00176
 66 O     0.01513    0.13401    0.14245
 67 O    -0.01714    0.02687    0.02059
 68 O     0.00824   -0.02168    0.01860
 69 O    -0.01845    0.04287    0.03398
 70 O     0.01016   -0.00866    0.01178
 71 O    -0.00150   -0.01277   -0.01445
 72 O    -0.00718   -0.00235    0.01733
 73 O    -0.00335   -0.00623    0.00467

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157315    1.466220   14.196574    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446260    3.681233   14.184137    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747120    1.466097   14.197162    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028930    3.681779   14.206918    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334401    4.346694   16.398846    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027408    2.168866   16.332577    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734585    4.410483   16.266554    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470826    2.174282   16.283305    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735882    5.915516   14.191538    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019588    8.131414   14.191495    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301984    5.887332   14.218215    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582537    8.139959   14.182818    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590282    6.627871   16.273552    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298399    8.831711   16.294878    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026653    6.613294   16.307956    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302858    1.454354   14.193907    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586880    3.687015   14.177784    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178874    4.409876   16.258538    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610333    2.159904   16.294414    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162245    5.913063   14.187114    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450832    8.133474   14.177345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732747    8.851816   16.268982    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447517    6.632916   16.293629    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164286    8.847532   16.252952    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335034    1.826292   19.653507    ( 0.0000,  0.0000,  0.0000)
  49 H      6.998091    2.945621   17.541744    ( 0.0000,  0.0000,  0.0000)
  50 H      6.624220    2.520083   20.011100    ( 0.0000,  0.0000,  0.0000)
  51 H      3.013078    4.636143   19.660506    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188180    4.525495   18.586375    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735961    3.980600   19.663772    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372409    4.900254   18.533064    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731241    1.510420   20.269607    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651474    3.092760   20.298988    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365908    6.173102   19.673073    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358232    7.071941   18.569903    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101746    6.829318   20.121205    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021580    9.008042   19.661925    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189965    8.943068   18.578603    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804461    8.467892   19.698598    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374485    9.336424   18.527119    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662142    5.901020   20.078144    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605492    7.623764   20.089668    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546364    2.692359   19.594516    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030375    4.596198   19.577235    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361814    0.389569   19.533951    ( 0.0000,  0.0000,  0.0000)
  69 O      5.166001    2.317635   20.661294    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497064    7.020672   19.568817    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036158    8.904354   19.572150    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320325    4.841163   19.536773    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107986    6.771467   20.466930    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:58  -4.28   +inf  -270.010713    3             
iter:   2  11:53:05  -5.08  -3.46  -270.008302    3             
iter:   3  11:54:11  -5.78  -3.55  -270.006818    2             
iter:   4  11:55:17  -4.91  -3.85  -270.006293    3             
iter:   5  11:56:24  -6.03  -4.00  -270.006154    2             
iter:   6  11:57:30  -5.92  -4.21  -270.005974    3             
iter:   7  11:58:37  -5.79  -4.31  -270.006007    2             
iter:   8  11:59:43  -7.23  -4.47  -270.005998    2             
iter:   9  12:00:49  -6.60  -4.56  -270.005925    2             
iter:  10  12:01:56  -6.90  -4.72  -270.005913    2             
iter:  11  12:03:02  -7.63  -4.93  -270.005907    2             

Converged after 11 iterations.

Dipole moment: (43.767351, -3.602684, 0.073414) |e|*Ang

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

Kinetic:       -611.412104
Potential:     +457.871223
External:        +0.000000
XC:            -127.158438
Entropy (-ST):   -0.520592
Local:          +10.953709
--------------------------
Free energy:   -270.266202
Extrapolated:  -270.005907

Fermi level: -2.26434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52569    0.23293
  0   296     -2.49342    0.22703
  0   297     -2.34762    0.17424
  0   298     -2.01563    0.01919

  1   295     -2.59905    0.24150
  1   296     -2.55020    0.23644
  1   297     -2.44562    0.21493
  1   298     -2.36502    0.18310



Forces in eV/Ang:
  0 Cu    0.00279   -0.00845    0.03341
  1 Cu   -0.00069   -0.00287    0.05145
  2 Cu    0.00578   -0.00039    0.04054
  3 Cu   -0.00241   -0.00098    0.03628
  4 Cu    0.01311   -0.00219   -0.02729
  5 Cu   -0.00504    0.00477    0.01087
  6 Cu   -0.02624   -0.02494   -0.04739
  7 Cu    0.00316   -0.02526   -0.05552
  8 Cu    0.00887   -0.00613   -0.00295
  9 Cu    0.00603   -0.00316   -0.00666
 10 Cu    0.01322   -0.00461   -0.00468
 11 Cu    0.00695   -0.00232    0.00067
 12 Cu    0.03900   -0.06878    0.07884
 13 Cu    0.01960   -0.01827    0.00988
 14 Cu    0.01153   -0.00922   -0.00876
 15 Cu    0.02911   -0.01343   -0.01547
 16 Cu   -0.00437    0.00320    0.05031
 17 Cu    0.00580   -0.00222    0.04089
 18 Cu    0.00475    0.01054    0.02795
 19 Cu   -0.01304    0.00117    0.04261
 20 Cu   -0.01104   -0.05556   -0.00022
 21 Cu    0.01259   -0.01603   -0.01318
 22 Cu   -0.01806    0.01392   -0.06491
 23 Cu    0.00459   -0.00645   -0.00098
 24 Cu    0.00267   -0.01055   -0.00790
 25 Cu    0.00322   -0.01835    0.01627
 26 Cu    0.00338   -0.00982   -0.00828
 27 Cu    0.00876   -0.01456   -0.00471
 28 Cu    0.00665   -0.02889   -0.01906
 29 Cu    0.01263   -0.02767   -0.00439
 30 Cu   -0.00703    0.00109    0.04909
 31 Cu    0.00340   -0.00062    0.03848
 32 Cu    0.00681   -0.00675   -0.08060
 33 Cu    0.01482   -0.02708   -0.10069
 34 Cu    0.00269   -0.00770   -0.00834
 35 Cu    0.00688   -0.00083   -0.00722
 36 Cu    0.02702   -0.00212   -0.01721
 37 Cu    0.05266   -0.05634   -0.04071
 38 Cu    0.00238    0.00338    0.04376
 39 Cu    0.00916    0.00415    0.04953
 40 Cu   -0.00675   -0.01391   -0.05944
 41 Cu    0.01391   -0.02083   -0.07084
 42 Cu    0.00432   -0.00658   -0.03352
 43 Cu    0.00276   -0.00185   -0.00015
 44 Cu    0.00815   -0.00622   -0.00608
 45 Cu    0.01341   -0.01746   -0.00943
 46 Cu    0.00986   -0.00593   -0.00750
 47 Cu    0.01328   -0.02056   -0.01194
 48 H    -0.00099    0.14364    0.10137
 49 H    -0.41133    0.46440   -0.45326
 50 H     0.05514    0.06411    0.11817
 51 H    -0.02318    0.02419   -0.00077
 52 H    -0.00543    0.00596    0.01610
 53 H    -0.01889   -0.01882    0.03328
 54 H    -0.01361   -0.00590    0.02392
 55 H    -0.01674    0.00723    0.00775
 56 H    -0.01572   -0.01721    0.01200
 57 H     0.01015   -0.01325   -0.00019
 58 H     0.00327   -0.00527    0.01163
 59 H    -0.00258   -0.00153    0.01516
 60 H     0.00344   -0.01885   -0.00547
 61 H     0.00571   -0.00047   -0.00812
 62 H     0.00099   -0.03166    0.00947
 63 H    -0.02628    0.02286    0.02119
 64 H    -0.00499   -0.00217    0.00152
 65 H     0.00326   -0.00135    0.00110
 66 O     0.16577   -0.00390    0.11346
 67 O    -0.01228    0.02861   -0.00382
 68 O     0.02084    0.02160   -0.00739
 69 O    -0.05545   -0.00046    0.01894
 70 O     0.00493   -0.00450   -0.00776
 71 O    -0.02255   -0.00901    0.01320
 72 O    -0.00142   -0.00030   -0.00653
 73 O     0.00491    0.00226    0.00416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157551    1.466361   14.196647    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446643    3.681208   14.183826    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747835    1.466375   14.197640    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029110    3.681642   14.206973    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334476    4.347040   16.398611    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029022    2.169177   16.334799    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735006    4.410626   16.266421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471523    2.174615   16.283296    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736241    5.915386   14.191384    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019843    8.131408   14.191565    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302273    5.887075   14.218147    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582529    8.139875   14.182739    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590628    6.627769   16.273628    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298861    8.831583   16.294941    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026981    6.613209   16.307835    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303042    1.454441   14.194025    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587136    3.686866   14.178018    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179836    4.410508   16.257395    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611141    2.160280   16.295294    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162450    5.913319   14.186849    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451202    8.133590   14.177174    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733336    8.851968   16.269194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448129    6.633268   16.293389    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164654    8.847648   16.252541    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331529    1.827688   19.645720    ( 0.0000,  0.0000,  0.0000)
  49 H      6.984843    2.939314   17.540784    ( 0.0000,  0.0000,  0.0000)
  50 H      6.621782    2.519570   20.008522    ( 0.0000,  0.0000,  0.0000)
  51 H      3.013339    4.632836   19.659882    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188825    4.521442   18.586214    ( 0.0000,  0.0000,  0.0000)
  53 H      0.733776    3.980714   19.660346    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374142    4.901733   18.532365    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732200    1.509303   20.272111    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650419    3.091454   20.302138    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366396    6.173714   19.673201    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359001    7.072523   18.569977    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102175    6.829075   20.121002    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022776    9.010063   19.662626    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189870    8.945409   18.578159    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804260    8.468327   19.698344    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375723    9.335020   18.525796    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662885    5.900375   20.077444    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605583    7.622976   20.088897    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546935    2.691979   19.593265    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030621    4.592953   19.576970    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362024    0.390951   19.532255    ( 0.0000,  0.0000,  0.0000)
  69 O      5.167188    2.317720   20.661627    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496992    7.021063   19.568813    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036246    8.904791   19.572250    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319841    4.840762   19.535325    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108128    6.770823   20.466273    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:47  -4.45   +inf  -270.007906    2             
iter:   2  12:05:53  -5.63  -3.70  -270.007502    2             
iter:   3  12:07:00  -6.26  -3.74  -270.007362    2             
iter:   4  12:08:06  -5.27  -3.85  -270.007173    3             
iter:   5  12:09:12  -6.02  -4.05  -270.006893    3             
iter:   6  12:10:18  -6.25  -4.26  -270.006920    2             
iter:   7  12:11:25  -6.73  -4.42  -270.006950    2             
iter:   8  12:12:31  -7.09  -4.56  -270.006929    2             
iter:   9  12:13:38  -6.77  -4.67  -270.006898    2             
iter:  10  12:14:44  -8.34  -4.91  -270.006900    2             

Converged after 10 iterations.

Dipole moment: (43.687705, -3.689252, 0.074034) |e|*Ang

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

Kinetic:       -611.243970
Potential:     +457.731288
External:        +0.000000
XC:            -127.193287
Entropy (-ST):   -0.520618
Local:          +10.959378
--------------------------
Free energy:   -270.267209
Extrapolated:  -270.006900

Fermi level: -2.26368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52515    0.23295
  0   296     -2.49271    0.22702
  0   297     -2.34693    0.17422
  0   298     -2.01500    0.01920

  1   295     -2.59841    0.24150
  1   296     -2.54956    0.23644
  1   297     -2.44507    0.21496
  1   298     -2.36442    0.18312



Forces in eV/Ang:
  0 Cu    0.00297   -0.00828    0.03375
  1 Cu   -0.00087   -0.00277    0.05201
  2 Cu    0.00560   -0.00044    0.04075
  3 Cu   -0.00219   -0.00084    0.03651
  4 Cu    0.01354   -0.00335   -0.02751
  5 Cu   -0.00404    0.00563    0.01301
  6 Cu   -0.02574   -0.02511   -0.04619
  7 Cu    0.00280   -0.02505   -0.05465
  8 Cu    0.00862   -0.00654   -0.00147
  9 Cu    0.00563   -0.00334   -0.00673
 10 Cu    0.01244   -0.00593   -0.00469
 11 Cu    0.00666   -0.00259   -0.00109
 12 Cu    0.04096   -0.06843    0.07953
 13 Cu    0.02018   -0.01796    0.01040
 14 Cu    0.00864   -0.00971   -0.00821
 15 Cu    0.02689   -0.01331   -0.01421
 16 Cu   -0.00443    0.00316    0.05059
 17 Cu    0.00584   -0.00217    0.04085
 18 Cu    0.00491    0.01026    0.02825
 19 Cu   -0.01304    0.00113    0.04288
 20 Cu   -0.01115   -0.05556    0.00006
 21 Cu    0.01288   -0.01638   -0.01356
 22 Cu   -0.01800    0.01321   -0.06464
 23 Cu    0.00326   -0.00517   -0.00076
 24 Cu    0.00235   -0.01004   -0.00884
 25 Cu    0.00316   -0.01730    0.01614
 26 Cu    0.00501   -0.00859   -0.00810
 27 Cu    0.01022   -0.01462   -0.00561
 28 Cu    0.00863   -0.02850   -0.01879
 29 Cu    0.01285   -0.02677   -0.00468
 30 Cu   -0.00703    0.00108    0.04968
 31 Cu    0.00336   -0.00054    0.03905
 32 Cu    0.00703   -0.00639   -0.07934
 33 Cu    0.01448   -0.02737   -0.10014
 34 Cu    0.00364   -0.00884   -0.00936
 35 Cu    0.00769   -0.00071   -0.00747
 36 Cu    0.02707   -0.00296   -0.01567
 37 Cu    0.05661   -0.05591   -0.04064
 38 Cu    0.00229    0.00331    0.04384
 39 Cu    0.00911    0.00415    0.04977
 40 Cu   -0.00663   -0.01318   -0.05945
 41 Cu    0.01440   -0.02044   -0.07047
 42 Cu    0.00457   -0.00646   -0.03355
 43 Cu    0.00345   -0.00153   -0.00036
 44 Cu    0.00750   -0.00552   -0.00539
 45 Cu    0.01197   -0.01550   -0.00958
 46 Cu    0.00816   -0.00589   -0.00759
 47 Cu    0.01328   -0.01928   -0.01075
 48 H     0.07621    0.01881    0.11692
 49 H    -0.41889    0.45798   -0.45757
 50 H     0.11528    0.07574    0.09646
 51 H    -0.02193    0.02642   -0.00149
 52 H    -0.00593    0.00443    0.01761
 53 H    -0.01069   -0.01909    0.03276
 54 H    -0.01534   -0.00562    0.00594
 55 H    -0.01417    0.01481    0.00844
 56 H    -0.03308    0.01166   -0.00600
 57 H     0.00833   -0.01276   -0.00200
 58 H     0.00117   -0.00466    0.00430
 59 H    -0.00193   -0.00160    0.01293
 60 H    -0.02601   -0.02014   -0.00591
 61 H     0.00244   -0.00219    0.01188
 62 H     0.02847    0.00673    0.00099
 63 H    -0.02481    0.02285    0.00467
 64 H    -0.00631   -0.00233    0.00185
 65 H     0.00242   -0.00221    0.00062
 66 O     0.00441    0.13610    0.12773
 67 O    -0.01762    0.02940   -0.00076
 68 O    -0.00668   -0.03767    0.02177
 69 O    -0.03069   -0.04340    0.03369
 70 O     0.01179   -0.00660    0.00397
 71 O     0.01417   -0.00896   -0.00782
 72 O    -0.00348    0.00051    0.01809
 73 O     0.00129    0.00162    0.00440

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157743    1.466570   14.196984    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447055    3.681216   14.183397    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748532    1.466557   14.198095    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029268    3.681513   14.206896    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334436    4.347695   16.398348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030798    2.169643   16.337370    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735260    4.410855   16.266381    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472166    2.175018   16.283359    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736520    5.915341   14.191290    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020174    8.131423   14.191550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302596    5.886893   14.218054    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582643    8.139799   14.182616    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591142    6.627816   16.273768    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299485    8.831478   16.295009    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027266    6.613300   16.307736    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303403    1.454561   14.194272    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587469    3.686693   14.178549    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180924    4.411400   16.256185    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612052    2.160684   16.296981    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162721    5.913636   14.186640    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451561    8.133856   14.177139    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733902    8.852124   16.269359    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448682    6.633718   16.293186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165124    8.847788   16.252395    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330401    1.826565   19.638633    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970355    2.932134   17.540229    ( 0.0000,  0.0000,  0.0000)
  50 H      6.621539    2.519167   20.005067    ( 0.0000,  0.0000,  0.0000)
  51 H      3.013234    4.629415   19.659040    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189220    4.516642   18.586392    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732039    3.980931   19.656602    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375858    4.904040   18.531275    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733340    1.508542   20.275184    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649067    3.090559   20.305114    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366741    6.174205   19.673038    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359700    7.073146   18.569741    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102419    6.828840   20.120805    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023106    9.011281   19.663231    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189711    8.947653   18.577968    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804934    8.468821   19.697921    ( 0.0000,  0.0000,  0.0000)
  63 H      1.376130    9.334361   18.524665    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663513    5.899525   20.076415    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605553    7.621948   20.087617    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545205    2.694245   19.592322    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030516    4.589300   19.576468    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361250    0.390700   19.531700    ( 0.0000,  0.0000,  0.0000)
  69 O      5.168914    2.315445   20.662543    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496997    7.021355   19.568718    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037177    8.905082   19.571971    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319331    4.840573   19.534198    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108172    6.770135   20.465428    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:16:29  -4.38   +inf  -270.009212    2             
iter:   2  12:17:35  -5.70  -3.68  -270.008712    2             
iter:   3  12:18:42  -6.08  -3.75  -270.008355    2             
iter:   4  12:19:48  -5.08  -3.82  -270.008514    2             
iter:   5  12:20:55  -5.82  -4.04  -270.007949    3             
iter:   6  12:22:01  -6.05  -4.28  -270.007941    2             
iter:   7  12:23:07  -6.48  -4.39  -270.007976    2             
iter:   8  12:24:14  -6.94  -4.55  -270.007935    2             
iter:   9  12:25:20  -6.84  -4.75  -270.007922    2             
iter:  10  12:26:27  -7.75  -4.94  -270.007919    2             

Converged after 10 iterations.

Dipole moment: (43.648620, -3.792423, 0.072445) |e|*Ang

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

Kinetic:       -611.385752
Potential:     +457.847981
External:        +0.000000
XC:            -127.165892
Entropy (-ST):   -0.520656
Local:          +10.956071
--------------------------
Free energy:   -270.268247
Extrapolated:  -270.007919

Fermi level: -2.26524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52698    0.23299
  0   296     -2.49424    0.22701
  0   297     -2.34845    0.17420
  0   298     -2.01660    0.01920

  1   295     -2.59992    0.24150
  1   296     -2.55120    0.23645
  1   297     -2.44663    0.21496
  1   298     -2.36601    0.18314



Forces in eV/Ang:
  0 Cu    0.00316   -0.00822    0.03300
  1 Cu   -0.00101   -0.00267    0.05155
  2 Cu    0.00534   -0.00062    0.04004
  3 Cu   -0.00195   -0.00063    0.03571
  4 Cu    0.01367   -0.00392   -0.02899
  5 Cu   -0.00369    0.00651    0.01441
  6 Cu   -0.02463   -0.02480   -0.04567
  7 Cu    0.00288   -0.02487   -0.05508
  8 Cu    0.00798   -0.00673   -0.00183
  9 Cu    0.00626   -0.00321   -0.00646
 10 Cu    0.01338   -0.00537   -0.00282
 11 Cu    0.00625   -0.00284    0.00007
 12 Cu    0.04010   -0.06802    0.07782
 13 Cu    0.02201   -0.01688    0.00923
 14 Cu    0.01058   -0.00918   -0.01040
 15 Cu    0.02973   -0.01407   -0.01632
 16 Cu   -0.00444    0.00318    0.05000
 17 Cu    0.00581   -0.00211    0.04021
 18 Cu    0.00512    0.01007    0.02792
 19 Cu   -0.01295    0.00102    0.04220
 20 Cu   -0.01103   -0.05602   -0.00097
 21 Cu    0.01289   -0.01635   -0.01481
 22 Cu   -0.01759    0.01239   -0.06470
 23 Cu    0.00284   -0.00467   -0.00044
 24 Cu    0.00228   -0.00943   -0.00786
 25 Cu    0.00273   -0.01695    0.01705
 26 Cu    0.00628   -0.00751   -0.00753
 27 Cu    0.00907   -0.01465   -0.00663
 28 Cu    0.00785   -0.02907   -0.01961
 29 Cu    0.01361   -0.02623   -0.00440
 30 Cu   -0.00698    0.00091    0.04903
 31 Cu    0.00324   -0.00040    0.03872
 32 Cu    0.00756   -0.00603   -0.07911
 33 Cu    0.01391   -0.02726   -0.10028
 34 Cu    0.00326   -0.00922   -0.00890
 35 Cu    0.00726   -0.00015   -0.00869
 36 Cu    0.02594   -0.00183   -0.01558
 37 Cu    0.05615   -0.05532   -0.04519
 38 Cu    0.00209    0.00336    0.04333
 39 Cu    0.00904    0.00409    0.04955
 40 Cu   -0.00630   -0.01293   -0.06020
 41 Cu    0.01458   -0.02075   -0.07111
 42 Cu    0.00475   -0.00608   -0.03437
 43 Cu    0.00386   -0.00109   -0.00193
 44 Cu    0.00672   -0.00659   -0.00610
 45 Cu    0.01327   -0.01413   -0.01092
 46 Cu    0.00858   -0.00522   -0.00753
 47 Cu    0.01310   -0.02035   -0.01142
 48 H     0.02363    0.11852    0.11993
 49 H    -0.42730    0.45060   -0.46149
 50 H     0.06572    0.06994    0.12666
 51 H    -0.02177    0.02789   -0.00117
 52 H    -0.00312    0.00102    0.00135
 53 H    -0.00920   -0.01888    0.03643
 54 H    -0.01853   -0.00747    0.01544
 55 H    -0.04509   -0.04143   -0.01962
 56 H     0.00961   -0.04813    0.01856
 57 H     0.00616   -0.01448   -0.00246
 58 H    -0.00034   -0.00544    0.00706
 59 H     0.00179   -0.00233    0.00937
 60 H     0.00271   -0.02551   -0.00927
 61 H     0.00504   -0.00308    0.00653
 62 H    -0.00048   -0.03295    0.00962
 63 H    -0.02452    0.01968    0.02354
 64 H    -0.00344    0.00251    0.00591
 65 H     0.00179    0.00118   -0.00028
 66 O     0.13274    0.02318    0.09957
 67 O    -0.01940    0.02759    0.02450
 68 O     0.02554    0.02302   -0.00829
 69 O    -0.05216    0.08762    0.03315
 70 O     0.01102   -0.00843    0.00178
 71 O    -0.03019   -0.01031    0.00245
 72 O     0.00461    0.00680    0.00603
 73 O    -0.00795   -0.00888    0.00290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157846    1.466835   14.197589    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447530    3.681276   14.182853    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749209    1.466631   14.198579    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029378    3.681381   14.206742    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334257    4.348655   16.398036    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032714    2.170289   16.340103    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735423    4.411172   16.266358    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472862    2.175427   16.283386    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736666    5.915433   14.191298    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020566    8.131480   14.191472    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302911    5.886831   14.217993    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582967    8.139784   14.182464    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591779    6.628036   16.273934    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300216    8.831347   16.295036    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027533    6.613612   16.307688    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303925    1.454674   14.194697    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587855    3.686532   14.179362    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182048    4.412577   16.254969    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612978    2.161083   16.299204    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163073    5.914028   14.186414    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451838    8.134242   14.177221    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734479    8.852329   16.269373    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449167    6.634272   16.293007    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165683    8.847876   16.252540    ( 0.0000,  0.0000,  0.0000)
  48 H      0.329310    1.828002   19.632700    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955220    2.924317   17.540022    ( 0.0000,  0.0000,  0.0000)
  50 H      6.621247    2.518561   20.002431    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012647    4.626153   19.657958    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189468    4.510909   18.586176    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731150    3.981263   19.652826    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377326    4.907163   18.530187    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733124    1.505194   20.277435    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649904    3.086964   20.309137    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366803    6.174362   19.672484    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360168    7.073720   18.569338    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102601    6.828554   20.120446    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023876    9.011162   19.663471    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189670    8.949614   18.577874    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805092    8.467335   19.697782    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375553    9.334361   18.524765    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664083    5.898721   20.075221    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605322    7.620871   20.085672    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547763    2.693473   19.590023    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029847    4.585148   19.577119    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361001    0.391718   19.530891    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170233    2.317464   20.664191    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497078    7.021384   19.568433    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036731    8.905121   19.571775    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319351    4.841032   19.532835    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107577    6.768858   20.464267    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:45  -4.29   +inf  -270.011028    3             
iter:   2  12:29:52  -5.26  -3.50  -270.009986    3             
iter:   3  12:30:58  -5.93  -3.58  -270.009359    2             
iter:   4  12:32:04  -5.10  -3.76  -270.009212    3             
iter:   5  12:33:11  -5.93  -3.96  -270.008717    3             
iter:   6  12:34:17  -6.01  -4.15  -270.008659    2             
iter:   7  12:35:23  -6.17  -4.33  -270.008749    2             
iter:   8  12:36:30  -7.19  -4.47  -270.008720    2             
iter:   9  12:37:36  -6.60  -4.54  -270.008653    2             
iter:  10  12:38:42  -7.83  -4.67  -270.008664    2             

Converged after 10 iterations.

Dipole moment: (43.511810, -3.816591, 0.071439) |e|*Ang

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

Kinetic:       -611.383837
Potential:     +457.840419
External:        +0.000000
XC:            -127.164689
Entropy (-ST):   -0.520695
Local:          +10.959791
--------------------------
Free energy:   -270.269012
Extrapolated:  -270.008664

Fermi level: -2.26568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52755    0.23301
  0   296     -2.49463    0.22700
  0   297     -2.34881    0.17415
  0   298     -2.01717    0.01923

  1   295     -2.60027    0.24149
  1   296     -2.55173    0.23646
  1   297     -2.44720    0.21500
  1   298     -2.36653    0.18318



Forces in eV/Ang:
  0 Cu    0.00330   -0.00812    0.03367
  1 Cu   -0.00113   -0.00275    0.05247
  2 Cu    0.00503   -0.00069    0.04084
  3 Cu   -0.00191   -0.00048    0.03617
  4 Cu    0.01404   -0.00481   -0.02929
  5 Cu   -0.00361    0.00729    0.01691
  6 Cu   -0.02332   -0.02452   -0.04303
  7 Cu    0.00316   -0.02449   -0.05387
  8 Cu    0.00796   -0.00690   -0.00046
  9 Cu    0.00686   -0.00384   -0.00368
 10 Cu    0.01500   -0.00379    0.00010
 11 Cu    0.00609   -0.00310    0.00196
 12 Cu    0.04243   -0.06966    0.07918
 13 Cu    0.02305   -0.01736    0.01137
 14 Cu    0.01093   -0.01089   -0.00776
 15 Cu    0.02930   -0.01423   -0.01378
 16 Cu   -0.00436    0.00307    0.05106
 17 Cu    0.00601   -0.00183    0.04118
 18 Cu    0.00513    0.00980    0.02916
 19 Cu   -0.01300    0.00119    0.04311
 20 Cu   -0.01064   -0.05633   -0.00070
 21 Cu    0.01280   -0.01611   -0.01425
 22 Cu   -0.01730    0.01147   -0.06293
 23 Cu    0.00379   -0.00483   -0.00050
 24 Cu    0.00247   -0.00853   -0.00650
 25 Cu    0.00218   -0.01711    0.01786
 26 Cu    0.00613   -0.00639   -0.00612
 27 Cu    0.00771   -0.01603   -0.00632
 28 Cu    0.00746   -0.02733   -0.01749
 29 Cu    0.01418   -0.02516   -0.00334
 30 Cu   -0.00682    0.00089    0.04984
 31 Cu    0.00333   -0.00049    0.03994
 32 Cu    0.00820   -0.00561   -0.07743
 33 Cu    0.01298   -0.02735   -0.09878
 34 Cu    0.00147   -0.00920   -0.00835
 35 Cu    0.00607    0.00024   -0.00904
 36 Cu    0.02387   -0.00642   -0.01131
 37 Cu    0.05957   -0.05347   -0.04835
 38 Cu    0.00198    0.00328    0.04432
 39 Cu    0.00887    0.00420    0.05088
 40 Cu   -0.00574   -0.01260   -0.05997
 41 Cu    0.01445   -0.02090   -0.07002
 42 Cu    0.00510   -0.00539   -0.03419
 43 Cu    0.00331   -0.00118   -0.00354
 44 Cu    0.00645   -0.00722   -0.00671
 45 Cu    0.01388   -0.00997   -0.00863
 46 Cu    0.00894   -0.00394   -0.00553
 47 Cu    0.01302   -0.01711   -0.00947
 48 H     0.09982   -0.00777    0.13266
 49 H    -0.43808    0.44305   -0.46748
 50 H     0.13353    0.08550    0.10101
 51 H    -0.02365    0.02951    0.00139
 52 H    -0.01025    0.00162    0.04583
 53 H    -0.00028   -0.01637    0.03573
 54 H    -0.01951   -0.00876    0.01480
 55 H     0.03755    0.10993    0.05214
 56 H    -0.09200    0.10472   -0.05230
 57 H     0.01086   -0.02210   -0.00116
 58 H    -0.00114   -0.00517    0.00838
 59 H    -0.00717   -0.00651    0.01068
 60 H    -0.03844   -0.02047   -0.00884
 61 H     0.00440   -0.00171    0.00568
 62 H     0.03553    0.02532   -0.00243
 63 H    -0.02266    0.01983   -0.00942
 64 H    -0.01357   -0.01461    0.00024
 65 H     0.00294   -0.00703    0.00502
 66 O    -0.04142    0.15570    0.12405
 67 O    -0.01070    0.02684   -0.03414
 68 O    -0.00989   -0.06226    0.03932
 69 O    -0.01960   -0.25903    0.02283
 70 O     0.00637    0.00251    0.00362
 71 O     0.02321   -0.00453    0.00918
 72 O    -0.00432    0.00540    0.00673
 73 O     0.00926    0.02049    0.00117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157832    1.466839   14.197644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447547    3.681279   14.182864    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749211    1.466619   14.198603    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029365    3.681379   14.206745    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334265    4.348675   16.398047    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032722    2.170303   16.340105    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735409    4.411161   16.266388    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472862    2.175412   16.283398    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736647    5.915460   14.191321    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020575    8.131494   14.191471    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302898    5.886858   14.218009    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583008    8.139807   14.182473    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591785    6.628055   16.273935    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300223    8.831355   16.295046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027534    6.613664   16.307706    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303930    1.454663   14.194731    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587851    3.686545   14.179401    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182021    4.412563   16.255027    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612996    2.161087   16.299214    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163080    5.914036   14.186392    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451814    8.134253   14.177234    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734481    8.852377   16.269359    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449152    6.634295   16.293024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165697    8.847893   16.252613    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330169    1.827142   19.633126    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955264    2.924307   17.540019    ( 0.0000,  0.0000,  0.0000)
  50 H      6.621994    2.518692   20.002371    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012527    4.626257   19.657941    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189372    4.510744   18.586589    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731468    3.981315   19.652845    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377253    4.907297   18.530182    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733783    1.506321   20.278029    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649320    3.088087   20.308536    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366796    6.174202   19.672417    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360096    7.073701   18.569327    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102489    6.828490   20.120426    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023522    9.010927   19.663383    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189710    8.949556   18.577881    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805357    8.467573   19.697718    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375388    9.334465   18.524646    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663945    5.898548   20.075130    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605292    7.620783   20.085597    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546662    2.694333   19.590005    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029817    4.585050   19.576753    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360745    0.391068   19.531339    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170533    2.314573   20.664232    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497048    7.021429   19.568430    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037001    8.905140   19.571903    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319384    4.841154   19.532797    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107617    6.769060   20.464184    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:03  -5.21   +inf  -270.010638    3             
iter:   2  12:43:09  -5.39  -3.63  -270.010522    2             
iter:   3  12:44:16  -6.24  -3.72  -270.009648    2             
iter:   4  12:45:22  -5.91  -4.21  -270.009586    3             
iter:   5  12:46:28  -6.69  -4.32  -270.009569    2             
iter:   6  12:47:35  -6.87  -4.46  -270.009528    2             
iter:   7  12:48:41  -7.18  -4.78  -270.009500    2             
iter:   8  12:49:47  -8.03  -4.84  -270.009502    2             

Converged after 8 iterations.

Dipole moment: (43.535651, -3.832707, 0.072303) |e|*Ang

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

Kinetic:       -611.372168
Potential:     +457.825813
External:        +0.000000
XC:            -127.159777
Entropy (-ST):   -0.520738
Local:          +10.956999
--------------------------
Free energy:   -270.269871
Extrapolated:  -270.009502

Fermi level: -2.26556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52755    0.23303
  0   296     -2.49454    0.22701
  0   297     -2.34873    0.17418
  0   298     -2.01695    0.01921

  1   295     -2.60012    0.24149
  1   296     -2.55159    0.23646
  1   297     -2.44697    0.21496
  1   298     -2.36635    0.18315



Forces in eV/Ang:
  0 Cu    0.00276   -0.00773    0.03218
  1 Cu   -0.00116   -0.00264    0.05097
  2 Cu    0.00511   -0.00036    0.03933
  3 Cu   -0.00229   -0.00050    0.03466
  4 Cu    0.01415   -0.00488   -0.02989
  5 Cu   -0.00358    0.00749    0.01584
  6 Cu   -0.02360   -0.02478   -0.04402
  7 Cu    0.00317   -0.02407   -0.05431
  8 Cu    0.00879   -0.00599   -0.00225
  9 Cu    0.00693   -0.00402   -0.00485
 10 Cu    0.01568   -0.00374   -0.00174
 11 Cu    0.00639   -0.00297    0.00064
 12 Cu    0.03819   -0.06910    0.07555
 13 Cu    0.02710   -0.01426    0.01207
 14 Cu    0.01117   -0.00961   -0.01303
 15 Cu    0.03096   -0.01314   -0.01738
 16 Cu   -0.00402    0.00273    0.04957
 17 Cu    0.00640   -0.00193    0.03996
 18 Cu    0.00470    0.00953    0.02777
 19 Cu   -0.01297    0.00108    0.04175
 20 Cu   -0.01044   -0.05606   -0.00142
 21 Cu    0.01269   -0.01651   -0.01499
 22 Cu   -0.01721    0.01150   -0.06439
 23 Cu    0.00465   -0.00490   -0.00086
 24 Cu    0.00247   -0.00847   -0.00714
 25 Cu    0.00227   -0.01721    0.01798
 26 Cu    0.00516   -0.00686   -0.00774
 27 Cu    0.00671   -0.01735   -0.00870
 28 Cu    0.00611   -0.02865   -0.02064
 29 Cu    0.01475   -0.02574   -0.00710
 30 Cu   -0.00638    0.00127    0.04827
 31 Cu    0.00371   -0.00052    0.03818
 32 Cu    0.00822   -0.00545   -0.07870
 33 Cu    0.01326   -0.02750   -0.10039
 34 Cu    0.00069   -0.00912   -0.01024
 35 Cu    0.00617    0.00073   -0.01035
 36 Cu    0.02767   -0.00180   -0.01762
 37 Cu    0.05431   -0.05541   -0.05013
 38 Cu    0.00209    0.00291    0.04281
 39 Cu    0.00845    0.00411    0.04962
 40 Cu   -0.00578   -0.01244   -0.06169
 41 Cu    0.01435   -0.02063   -0.07119
 42 Cu    0.00515   -0.00573   -0.03574
 43 Cu    0.00308   -0.00154   -0.00379
 44 Cu    0.00794   -0.00682   -0.00793
 45 Cu    0.01511   -0.01212   -0.01226
 46 Cu    0.01005   -0.00573   -0.00753
 47 Cu    0.01398   -0.01846   -0.01317
 48 H     0.05338    0.07251    0.13500
 49 H    -0.43354    0.44476   -0.46699
 50 H     0.09202    0.07669    0.12124
 51 H    -0.02135    0.03098    0.00218
 52 H    -0.00508    0.00396    0.01671
 53 H    -0.00197   -0.01632    0.03894
 54 H    -0.02108   -0.01106    0.01334
 55 H    -0.02421   -0.00150   -0.00395
 56 H    -0.01335   -0.00989   -0.00235
 57 H     0.00706   -0.01712   -0.00140
 58 H    -0.00189   -0.00619    0.00936
 59 H    -0.00336   -0.00529    0.00918
 60 H    -0.01761   -0.02259   -0.01040
 61 H     0.00364   -0.00470    0.01025
 62 H     0.01267   -0.00596    0.00514
 63 H    -0.02238    0.01904    0.01086
 64 H    -0.00737   -0.00344    0.00625
 65 H     0.00036    0.00080    0.00384
 66 O     0.05802    0.07248    0.10374
 67 O    -0.01145    0.01230    0.00944
 68 O     0.01099   -0.01156    0.01022
 69 O    -0.04917    0.00304    0.03168
 70 O     0.00946   -0.00714    0.00300
 71 O    -0.00897   -0.01325   -0.00060
 72 O    -0.00039    0.00559    0.00903
 73 O     0.00205   -0.00100   -0.00053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157812    1.466861   14.197741    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447586    3.681284   14.182872    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749225    1.466593   14.198631    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029339    3.681376   14.206734    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334218    4.348731   16.398011    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032799    2.170384   16.340116    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735381    4.411156   16.266380    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472885    2.175397   16.283373    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736616    5.915520   14.191367    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020593    8.131525   14.191460    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302871    5.886917   14.218048    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583086    8.139853   14.182469    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591785    6.628076   16.273901    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300217    8.831354   16.295022    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027545    6.613775   16.307693    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303928    1.454639   14.194777    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587842    3.686582   14.179467    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182014    4.412601   16.255067    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612957    2.161071   16.299207    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163093    5.914049   14.186340    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451781    8.134285   14.177245    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734504    8.852454   16.269276    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449135    6.634320   16.293033    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165740    8.847910   16.252725    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331400    1.826418   19.634122    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955459    2.924291   17.540038    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623043    2.518851   20.002542    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012289    4.626511   19.657917    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189230    4.510401   18.587104    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732163    3.981435   19.652932    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377065    4.907569   18.530150    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734365    1.507220   20.278536    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649176    3.088928   20.307909    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366726    6.173913   19.672263    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359922    7.073642   18.569322    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102286    6.828362   20.120356    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023016    9.010366   19.663163    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189789    8.949382   18.577985    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805621    8.467660   19.697685    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375023    9.334684   18.524673    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663723    5.898319   20.075014    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605184    7.620700   20.085413    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545682    2.695005   19.589651    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029748    4.584605   19.576556    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360463    0.390346   19.531923    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170774    2.311914   20.664452    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497020    7.021396   19.568408    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037152    8.905053   19.572027    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319514    4.841431   19.532741    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107607    6.769201   20.463967    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:33  -5.24   +inf  -270.010208    2             
iter:   2  12:52:39  -5.55  -3.68  -270.009627    2             
iter:   3  12:53:45  -6.33  -3.81  -270.009218    2             
iter:   4  12:54:52  -5.94  -4.17  -270.009057    2             
iter:   5  12:55:58  -6.62  -4.35  -270.009023    2             
iter:   6  12:57:04  -6.96  -4.44  -270.009025    2             
iter:   7  12:58:10  -6.84  -4.75  -270.009050    2             
iter:   8  12:59:17  -8.07  -4.91  -270.009057    2             

Converged after 8 iterations.

Dipole moment: (43.558620, -3.835596, 0.070448) |e|*Ang

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

Kinetic:       -611.588427
Potential:     +458.015428
External:        +0.000000
XC:            -127.133571
Entropy (-ST):   -0.520668
Local:          +10.957846
--------------------------
Free energy:   -270.269391
Extrapolated:  -270.009057

Fermi level: -2.26634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52829    0.23303
  0   296     -2.49529    0.22700
  0   297     -2.34942    0.17413
  0   298     -2.01788    0.01924

  1   295     -2.60089    0.24149
  1   296     -2.55239    0.23646
  1   297     -2.44789    0.21500
  1   298     -2.36726    0.18321



Forces in eV/Ang:
  0 Cu    0.00386   -0.00879    0.03390
  1 Cu   -0.00097   -0.00283    0.05300
  2 Cu    0.00514   -0.00112    0.04106
  3 Cu   -0.00145   -0.00062    0.03654
  4 Cu    0.01462   -0.00528   -0.02835
  5 Cu   -0.00308    0.00735    0.01835
  6 Cu   -0.02357   -0.02496   -0.04205
  7 Cu    0.00336   -0.02470   -0.05296
  8 Cu    0.00892   -0.00601   -0.00178
  9 Cu    0.00511   -0.00410   -0.00326
 10 Cu    0.01418   -0.00386   -0.00176
 11 Cu    0.00686   -0.00236    0.00088
 12 Cu    0.03952   -0.06746    0.07847
 13 Cu    0.02633   -0.01455    0.01553
 14 Cu    0.00995   -0.00858   -0.00875
 15 Cu    0.02849   -0.01279   -0.01296
 16 Cu   -0.00475    0.00364    0.05090
 17 Cu    0.00526   -0.00191    0.04081
 18 Cu    0.00578    0.01044    0.02898
 19 Cu   -0.01290    0.00126    0.04291
 20 Cu   -0.01126   -0.05587   -0.00003
 21 Cu    0.01311   -0.01590   -0.01388
 22 Cu   -0.01816    0.01146   -0.06228
 23 Cu    0.00432   -0.00473    0.00035
 24 Cu    0.00250   -0.00919   -0.00689
 25 Cu    0.00312   -0.01707    0.01868
 26 Cu    0.00554   -0.00717   -0.00595
 27 Cu    0.00819   -0.01753   -0.00472
 28 Cu    0.00817   -0.02919   -0.01700
 29 Cu    0.01439   -0.02645   -0.00329
 30 Cu   -0.00750    0.00033    0.05020
 31 Cu    0.00268   -0.00040    0.04040
 32 Cu    0.00749   -0.00542   -0.07595
 33 Cu    0.01275   -0.02773   -0.09688
 34 Cu    0.00220   -0.00907   -0.01082
 35 Cu    0.00745    0.00051   -0.00954
 36 Cu    0.02765   -0.00156   -0.01414
 37 Cu    0.05731   -0.05613   -0.04773
 38 Cu    0.00174    0.00381    0.04399
 39 Cu    0.00950    0.00434    0.05045
 40 Cu   -0.00592   -0.01213   -0.05954
 41 Cu    0.01539   -0.02030   -0.06952
 42 Cu    0.00564   -0.00553   -0.03381
 43 Cu    0.00268   -0.00169   -0.00082
 44 Cu    0.00730   -0.00677   -0.00610
 45 Cu    0.01306   -0.01328   -0.00760
 46 Cu    0.00889   -0.00557   -0.00378
 47 Cu    0.01408   -0.01844   -0.00840
 48 H     0.00692    0.14876    0.13118
 49 H    -0.43346    0.44491   -0.46566
 50 H     0.05302    0.06631    0.13798
 51 H    -0.01722    0.02942    0.00128
 52 H    -0.00081    0.00116   -0.01000
 53 H    -0.00705   -0.01689    0.03980
 54 H    -0.02072   -0.01052    0.01051
 55 H    -0.07822   -0.10362   -0.05181
 56 H     0.05157   -0.10851    0.04258
 57 H     0.00330   -0.01111   -0.00163
 58 H    -0.00174   -0.00609    0.01039
 59 H     0.00167   -0.00391    0.00706
 60 H     0.00386   -0.02473   -0.01062
 61 H     0.00394   -0.00513    0.01303
 62 H    -0.00965   -0.03830    0.01219
 63 H    -0.02328    0.01735    0.03102
 64 H    -0.00106    0.00645    0.01050
 65 H    -0.00190    0.00791    0.00113
 66 O     0.15272    0.00226    0.08921
 67 O    -0.01795    0.01069    0.03913
 68 O     0.03217    0.03078   -0.02091
 69 O    -0.06444    0.21921    0.03674
 70 O     0.01144   -0.01381    0.00011
 71 O    -0.03423   -0.01783   -0.00787
 72 O     0.00425    0.00497    0.00951
 73 O    -0.00708   -0.01985    0.00056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157812    1.466863   14.197750    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447585    3.681284   14.182877    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749223    1.466590   14.198631    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029339    3.681378   14.206732    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334212    4.348741   16.398010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032809    2.170395   16.340126    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735376    4.411160   16.266385    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472883    2.175398   16.283379    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736613    5.915526   14.191375    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020595    8.131527   14.191458    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302871    5.886923   14.218054    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583095    8.139857   14.182472    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591788    6.628076   16.273906    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300221    8.831352   16.295026    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027546    6.613783   16.307698    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303931    1.454637   14.194777    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587845    3.686586   14.179473    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182017    4.412610   16.255074    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612956    2.161066   16.299208    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163093    5.914049   14.186343    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451778    8.134288   14.177250    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734502    8.852457   16.269277    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449131    6.634320   16.293042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165746    8.847910   16.252746    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331349    1.826641   19.634222    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955486    2.924296   17.540040    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622998    2.518831   20.002631    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012277    4.626536   19.657914    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189233    4.510358   18.587060    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732220    3.981447   19.652946    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377044    4.907596   18.530138    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734218    1.506922   20.278397    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649422    3.088630   20.308013    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366706    6.173904   19.672246    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359903    7.073636   18.569326    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102281    6.828353   20.120341    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023038    9.010300   19.663138    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189798    8.949360   18.578013    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805566    8.467553   19.697708    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374985    9.334700   18.524749    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663723    5.898332   20.075020    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605164    7.620719   20.085386    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545949    2.694790   19.589553    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029726    4.584537   19.576657    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360510    0.390436   19.531870    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170727    2.312493   20.664496    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497024    7.021366   19.568396    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037071    8.905022   19.572006    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319544    4.841458   19.532739    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107575    6.769143   20.463944    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:01:02  -5.41   +inf  -270.010478    2             
iter:   2  13:02:08  -5.37  -3.67  -270.010291    2             
iter:   3  13:03:15  -6.19  -3.81  -270.009351    2             
iter:   4  13:04:21  -6.24  -4.47  -270.009332    2             
iter:   5  13:05:27  -7.22  -4.76  -270.009350    2             
iter:   6  13:06:34  -7.74  -4.83  -270.009344    2             

Converged after 6 iterations.

Dipole moment: (43.552430, -3.828913, 0.070890) |e|*Ang

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

Kinetic:       -611.611506
Potential:     +458.035907
External:        +0.000000
XC:            -127.132881
Entropy (-ST):   -0.520679
Local:          +10.959475
--------------------------
Free energy:   -270.269684
Extrapolated:  -270.009344

Fermi level: -2.26640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52834    0.23303
  0   296     -2.49535    0.22700
  0   297     -2.34950    0.17414
  0   298     -2.01789    0.01923

  1   295     -2.60096    0.24149
  1   296     -2.55243    0.23646
  1   297     -2.44784    0.21497
  1   298     -2.36727    0.18319



Forces in eV/Ang:
  0 Cu    0.00322   -0.00823    0.03287
  1 Cu   -0.00117   -0.00255    0.05197
  2 Cu    0.00531   -0.00069    0.03983
  3 Cu   -0.00187   -0.00041    0.03531
  4 Cu    0.01441   -0.00517   -0.02924
  5 Cu   -0.00318    0.00785    0.01709
  6 Cu   -0.02365   -0.02491   -0.04306
  7 Cu    0.00319   -0.02412   -0.05376
  8 Cu    0.00906   -0.00565   -0.00196
  9 Cu    0.00585   -0.00443   -0.00389
 10 Cu    0.01478   -0.00341   -0.00180
 11 Cu    0.00663   -0.00280    0.00063
 12 Cu    0.03878   -0.06857    0.07918
 13 Cu    0.02630   -0.01473    0.01625
 14 Cu    0.01085   -0.00956   -0.00728
 15 Cu    0.02994   -0.01283   -0.01449
 16 Cu   -0.00435    0.00311    0.05004
 17 Cu    0.00590   -0.00214    0.03982
 18 Cu    0.00520    0.00993    0.02805
 19 Cu   -0.01306    0.00103    0.04208
 20 Cu   -0.01113   -0.05591   -0.00081
 21 Cu    0.01284   -0.01647   -0.01451
 22 Cu   -0.01784    0.01106   -0.06348
 23 Cu    0.00476   -0.00513   -0.00036
 24 Cu    0.00237   -0.00875   -0.00707
 25 Cu    0.00249   -0.01750    0.01818
 26 Cu    0.00509   -0.00671   -0.00663
 27 Cu    0.00752   -0.01731   -0.00458
 28 Cu    0.00717   -0.02820   -0.01639
 29 Cu    0.01437   -0.02629   -0.00301
 30 Cu   -0.00701    0.00088    0.04913
 31 Cu    0.00331   -0.00021    0.03920
 32 Cu    0.00772   -0.00497   -0.07732
 33 Cu    0.01304   -0.02765   -0.09853
 34 Cu    0.00148   -0.00868   -0.01073
 35 Cu    0.00688    0.00023   -0.01020
 36 Cu    0.02761   -0.00233   -0.01417
 37 Cu    0.05596   -0.05571   -0.04886
 38 Cu    0.00194    0.00327    0.04288
 39 Cu    0.00902    0.00409    0.04950
 40 Cu   -0.00574   -0.01220   -0.06090
 41 Cu    0.01505   -0.02037   -0.07040
 42 Cu    0.00557   -0.00601   -0.03499
 43 Cu    0.00286   -0.00198   -0.00210
 44 Cu    0.00790   -0.00640   -0.00684
 45 Cu    0.01402   -0.01219   -0.00864
 46 Cu    0.00960   -0.00544   -0.00355
 47 Cu    0.01411   -0.01796   -0.00905
 48 H     0.01501    0.13271    0.13031
 49 H    -0.43405    0.44517   -0.46591
 50 H     0.06020    0.06704    0.13401
 51 H    -0.01661    0.02929    0.00087
 52 H    -0.00197    0.00257   -0.00496
 53 H    -0.00813   -0.01711    0.03968
 54 H    -0.02011   -0.01085    0.01088
 55 H    -0.06494   -0.07803   -0.04083
 56 H     0.03530   -0.08393    0.03263
 57 H     0.00418   -0.01142   -0.00132
 58 H    -0.00155   -0.00575    0.00978
 59 H     0.00120   -0.00379    0.00719
 60 H     0.00041   -0.02359   -0.00978
 61 H     0.00457   -0.00484    0.01094
 62 H    -0.00545   -0.03159    0.01026
 63 H    -0.02271    0.01697    0.02696
 64 H    -0.00172    0.00490    0.00952
 65 H    -0.00117    0.00703    0.00158
 66 O     0.14268    0.00944    0.09154
 67 O    -0.02074    0.01624    0.03034
 68 O     0.03102    0.02097   -0.01666
 69 O    -0.05777    0.18486    0.03365
 70 O     0.01185   -0.01107    0.00133
 71 O    -0.02699   -0.01361   -0.00238
 72 O     0.00329    0.00636    0.00858
 73 O    -0.00642   -0.01510    0.00005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157811    1.466870   14.197768    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447586    3.681284   14.182884    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749221    1.466585   14.198633    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029336    3.681380   14.206727    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334199    4.348758   16.398011    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032829    2.170417   16.340149    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735367    4.411164   16.266400    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472882    2.175398   16.283385    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736608    5.915538   14.191389    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020599    8.131530   14.191455    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302868    5.886935   14.218066    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583110    8.139865   14.182476    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591792    6.628076   16.273915    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300226    8.831349   16.295036    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027548    6.613800   16.307708    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303934    1.454633   14.194778    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587849    3.686594   14.179483    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182023    4.412626   16.255089    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612948    2.161058   16.299208    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163094    5.914049   14.186344    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451773    8.134296   14.177258    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734502    8.852466   16.269275    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449126    6.634322   16.293062    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165758    8.847912   16.252785    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331271    1.827040   19.634421    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955541    2.924305   17.540045    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622930    2.518792   20.002797    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012257    4.626583   19.657907    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189235    4.510275   18.586985    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732331    3.981470   19.652976    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377005    4.907651   18.530115    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733961    1.506399   20.278151    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649869    3.088103   20.308191    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366666    6.173886   19.672214    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359865    7.073623   18.569333    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102270    6.828335   20.120310    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023075    9.010170   19.663090    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189817    8.949318   18.578064    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805466    8.467358   19.697749    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374909    9.334730   18.524891    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663720    5.898354   20.075029    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605124    7.620754   20.085333    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546453    2.694381   19.589363    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029673    4.584416   19.576835    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360602    0.390586   19.531775    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170653    2.313554   20.664576    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497033    7.021314   19.568375    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036929    8.904972   19.571979    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319602    4.841517   19.532730    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107514    6.769039   20.463898    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:10:08  -5.79   +inf  -270.009773    3             
iter:   2  13:11:14  -7.17  -4.30  -270.009696    2             
iter:   3  13:12:20  -6.51  -4.39  -270.009701    2             
iter:   4  13:13:26  -6.46  -4.52  -270.009711    2             
iter:   5  13:14:32  -6.96  -4.65  -270.009703    2             
iter:   6  13:15:39  -7.39  -4.69  -270.009687    2             
iter:   7  13:16:45  -7.33  -4.87  -270.009662    2             
iter:   8  13:17:51  -8.79  -5.27  -270.009662    2             

Converged after 8 iterations.

Dipole moment: (43.541582, -3.819011, 0.071772) |e|*Ang

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

Kinetic:       -611.404836
Potential:     +457.851822
External:        +0.000000
XC:            -127.156065
Entropy (-ST):   -0.520712
Local:          +10.959773
--------------------------
Free energy:   -270.270018
Extrapolated:  -270.009662

Fermi level: -2.26551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52749    0.23303
  0   296     -2.49449    0.22701
  0   297     -2.34866    0.17417
  0   298     -2.01695    0.01922

  1   295     -2.60004    0.24149
  1   296     -2.55154    0.23646
  1   297     -2.44701    0.21499
  1   298     -2.36636    0.18318



Forces in eV/Ang:
  0 Cu    0.00280   -0.00786    0.03339
  1 Cu   -0.00109   -0.00269    0.05202
  2 Cu    0.00505   -0.00039    0.04067
  3 Cu   -0.00233   -0.00054    0.03583
  4 Cu    0.01416   -0.00469   -0.02926
  5 Cu   -0.00379    0.00729    0.01662
  6 Cu   -0.02352   -0.02459   -0.04309
  7 Cu    0.00325   -0.02421   -0.05366
  8 Cu    0.00901   -0.00613   -0.00207
  9 Cu    0.00644   -0.00393   -0.00445
 10 Cu    0.01536   -0.00344   -0.00140
 11 Cu    0.00660   -0.00270    0.00082
 12 Cu    0.03906   -0.06953    0.07736
 13 Cu    0.02640   -0.01520    0.01397
 14 Cu    0.01110   -0.00993   -0.00975
 15 Cu    0.03060   -0.01302   -0.01647
 16 Cu   -0.00407    0.00283    0.05099
 17 Cu    0.00633   -0.00185    0.04149
 18 Cu    0.00477    0.00965    0.02916
 19 Cu   -0.01296    0.00112    0.04318
 20 Cu   -0.01022   -0.05625   -0.00080
 21 Cu    0.01267   -0.01625   -0.01415
 22 Cu   -0.01731    0.01175   -0.06355
 23 Cu    0.00467   -0.00525   -0.00131
 24 Cu    0.00245   -0.00863   -0.00715
 25 Cu    0.00262   -0.01749    0.01738
 26 Cu    0.00506   -0.00704   -0.00733
 27 Cu    0.00719   -0.01710   -0.00715
 28 Cu    0.00655   -0.02766   -0.01833
 29 Cu    0.01449   -0.02596   -0.00522
 30 Cu   -0.00636    0.00120    0.04940
 31 Cu    0.00369   -0.00059    0.03938
 32 Cu    0.00834   -0.00568   -0.07789
 33 Cu    0.01316   -0.02732   -0.09933
 34 Cu    0.00096   -0.00878   -0.01007
 35 Cu    0.00627    0.00065   -0.01032
 36 Cu    0.02719   -0.00279   -0.01631
 37 Cu    0.05504   -0.05538   -0.05023
 38 Cu    0.00206    0.00300    0.04431
 39 Cu    0.00850    0.00418    0.05116
 40 Cu   -0.00578   -0.01262   -0.06108
 41 Cu    0.01420   -0.02091   -0.07039
 42 Cu    0.00522   -0.00547   -0.03507
 43 Cu    0.00290   -0.00160   -0.00347
 44 Cu    0.00780   -0.00677   -0.00761
 45 Cu    0.01482   -0.01166   -0.01099
 46 Cu    0.00979   -0.00529   -0.00608
 47 Cu    0.01382   -0.01795   -0.01192
 48 H     0.03364    0.10032    0.13158
 49 H    -0.43413    0.44519   -0.46661
 50 H     0.07590    0.07071    0.12632
 51 H    -0.01693    0.02920    0.00106
 52 H    -0.00359    0.00343    0.00473
 53 H    -0.00725   -0.01723    0.03910
 54 H    -0.01994   -0.01097    0.01097
 55 H    -0.03843   -0.02968   -0.01745
 56 H     0.00312   -0.03693    0.01098
 57 H     0.00560   -0.01314   -0.00113
 58 H    -0.00161   -0.00567    0.00855
 59 H    -0.00010   -0.00431    0.00768
 60 H    -0.00758   -0.02231   -0.00945
 61 H     0.00486   -0.00440    0.00781
 62 H     0.00298   -0.01920    0.00767
 63 H    -0.02265    0.01764    0.01847
 64 H    -0.00397    0.00066    0.00759
 65 H     0.00008    0.00385    0.00293
 66 O     0.09885    0.04395    0.10103
 67 O    -0.01860    0.01780    0.01750
 68 O     0.02206    0.00277   -0.00207
 69 O    -0.04930    0.06808    0.03058
 70 O     0.01058   -0.00862    0.00358
 71 O    -0.01644   -0.01152    0.00267
 72 O     0.00101    0.00570    0.00925
 73 O    -0.00373   -0.00630    0.00061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157811    1.466880   14.197794    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447590    3.681283   14.182892    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749221    1.466578   14.198636    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029331    3.681383   14.206719    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334176    4.348780   16.398007    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032862    2.170450   16.340176    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735355    4.411167   16.266417    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472886    2.175399   16.283385    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736601    5.915555   14.191406    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020605    8.131538   14.191450    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302863    5.886953   14.218079    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583134    8.139878   14.182479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591796    6.628078   16.273920    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300229    8.831349   16.295047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027552    6.613830   16.307718    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303937    1.454627   14.194781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587851    3.686607   14.179498    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182030    4.412648   16.255104    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612929    2.161046   16.299200    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163095    5.914049   14.186339    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451766    8.134307   14.177266    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734505    8.852484   16.269262    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449119    6.634325   16.293084    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165775    8.847916   16.252835    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331233    1.827522   19.634741    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955634    2.924315   17.540055    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622894    2.518744   20.003025    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012225    4.626659   19.657896    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189231    4.510148   18.586909    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732509    3.981506   19.653019    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376944    4.907737   18.530079    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733677    1.505792   20.277864    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650433    3.087484   20.308375    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366610    6.173849   19.672164    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359805    7.073603   18.569337    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102246    6.828303   20.120264    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023098    9.009971   19.663016    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189850    8.949254   18.578127    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805345    8.467105   19.697802    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374791    9.334780   18.525077    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663706    5.898370   20.075034    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605068    7.620797   20.085255    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547067    2.693875   19.589100    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029591    4.584238   19.577057    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360714    0.390742   19.531684    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170580    2.314746   20.664687    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497044    7.021245   19.568352    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036753    8.904907   19.571968    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319683    4.841610   19.532718    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107426    6.768915   20.463825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:36  -5.81   +inf  -270.009896    2             
iter:   2  13:20:43  -7.11  -4.35  -270.009819    2             
iter:   3  13:21:49  -6.95  -4.45  -270.009816    2             
iter:   4  13:22:55  -5.85  -4.39  -270.009826    2             
iter:   5  13:24:02  -6.39  -4.55  -270.009736    2             
iter:   6  13:25:08  -6.99  -4.89  -270.009740    2             
iter:   7  13:26:14  -7.98  -5.09  -270.009743    2             

Converged after 7 iterations.

Dipole moment: (43.528935, -3.806863, 0.072014) |e|*Ang

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

Kinetic:       -611.450563
Potential:     +457.895164
External:        +0.000000
XC:            -127.154060
Entropy (-ST):   -0.520703
Local:          +10.960067
--------------------------
Free energy:   -270.270094
Extrapolated:  -270.009743

Fermi level: -2.26539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52733    0.23303
  0   296     -2.49436    0.22701
  0   297     -2.34853    0.17416
  0   298     -2.01684    0.01922

  1   295     -2.59992    0.24149
  1   296     -2.55142    0.23646
  1   297     -2.44687    0.21499
  1   298     -2.36624    0.18318



Forces in eV/Ang:
  0 Cu    0.00279   -0.00795    0.03324
  1 Cu   -0.00112   -0.00257    0.05213
  2 Cu    0.00516   -0.00051    0.04032
  3 Cu   -0.00230   -0.00044    0.03566
  4 Cu    0.01417   -0.00480   -0.02917
  5 Cu   -0.00367    0.00761    0.01687
  6 Cu   -0.02344   -0.02463   -0.04295
  7 Cu    0.00327   -0.02409   -0.05363
  8 Cu    0.00901   -0.00585   -0.00206
  9 Cu    0.00615   -0.00407   -0.00411
 10 Cu    0.01520   -0.00317   -0.00139
 11 Cu    0.00669   -0.00269    0.00110
 12 Cu    0.03896   -0.06939    0.07802
 13 Cu    0.02632   -0.01519    0.01489
 14 Cu    0.01147   -0.00975   -0.00852
 15 Cu    0.03081   -0.01270   -0.01662
 16 Cu   -0.00398    0.00289    0.05070
 17 Cu    0.00638   -0.00204    0.04081
 18 Cu    0.00475    0.00971    0.02880
 19 Cu   -0.01299    0.00103    0.04281
 20 Cu   -0.01047   -0.05619   -0.00064
 21 Cu    0.01277   -0.01639   -0.01405
 22 Cu   -0.01748    0.01138   -0.06337
 23 Cu    0.00480   -0.00539   -0.00086
 24 Cu    0.00247   -0.00878   -0.00695
 25 Cu    0.00258   -0.01768    0.01772
 26 Cu    0.00491   -0.00702   -0.00685
 27 Cu    0.00717   -0.01715   -0.00645
 28 Cu    0.00656   -0.02776   -0.01747
 29 Cu    0.01442   -0.02622   -0.00434
 30 Cu   -0.00645    0.00114    0.04938
 31 Cu    0.00369   -0.00037    0.03936
 32 Cu    0.00819   -0.00526   -0.07765
 33 Cu    0.01307   -0.02738   -0.09887
 34 Cu    0.00112   -0.00850   -0.01012
 35 Cu    0.00647    0.00046   -0.01023
 36 Cu    0.02714   -0.00269   -0.01617
 37 Cu    0.05494   -0.05511   -0.05044
 38 Cu    0.00198    0.00308    0.04374
 39 Cu    0.00848    0.00408    0.05049
 40 Cu   -0.00577   -0.01251   -0.06097
 41 Cu    0.01447   -0.02076   -0.07021
 42 Cu    0.00528   -0.00578   -0.03491
 43 Cu    0.00284   -0.00183   -0.00277
 44 Cu    0.00788   -0.00675   -0.00720
 45 Cu    0.01500   -0.01179   -0.01018
 46 Cu    0.00986   -0.00539   -0.00552
 47 Cu    0.01369   -0.01832   -0.01209
 48 H     0.05584    0.06180    0.13321
 49 H    -0.43442    0.44536   -0.46662
 50 H     0.09414    0.07477    0.11742
 51 H    -0.01747    0.02907    0.00136
 52 H    -0.00560    0.00447    0.01649
 53 H    -0.00617   -0.01725    0.03848
 54 H    -0.01969   -0.01096    0.01154
 55 H    -0.00891    0.02486    0.00868
 56 H    -0.03377    0.01732   -0.01370
 57 H     0.00729   -0.01507   -0.00087
 58 H    -0.00157   -0.00564    0.00769
 59 H    -0.00159   -0.00494    0.00823
 60 H    -0.01684   -0.02084   -0.00896
 61 H     0.00504   -0.00401    0.00531
 62 H     0.01290   -0.00468    0.00460
 63 H    -0.02259    0.01840    0.00911
 64 H    -0.00659   -0.00423    0.00539
 65 H     0.00133    0.00029    0.00441
 66 O     0.05010    0.08209    0.11084
 67 O    -0.01585    0.02039    0.00097
 68 O     0.01252   -0.01809    0.01255
 69 O    -0.03839   -0.05729    0.02736
 70 O     0.00899   -0.00545    0.00407
 71 O    -0.00396   -0.00900    0.00611
 72 O    -0.00144    0.00530    0.00845
 73 O    -0.00060    0.00335    0.00095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157811    1.466881   14.197796    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447590    3.681283   14.182893    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749221    1.466577   14.198637    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029331    3.681383   14.206719    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334175    4.348781   16.398006    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032864    2.170453   16.340178    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735355    4.411167   16.266418    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472887    2.175399   16.283384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736601    5.915556   14.191408    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020606    8.131538   14.191450    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302863    5.886954   14.218080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583135    8.139879   14.182479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591796    6.628078   16.273920    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300229    8.831349   16.295048    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027552    6.613832   16.307719    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303936    1.454627   14.194781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587851    3.686608   14.179499    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182031    4.412650   16.255104    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612927    2.161046   16.299199    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163096    5.914049   14.186338    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451765    8.134308   14.177266    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734506    8.852486   16.269260    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449118    6.634325   16.293085    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165777    8.847916   16.252838    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331254    1.827516   19.634767    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955641    2.924315   17.540056    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622911    2.518745   20.003032    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012223    4.626664   19.657896    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189229    4.510139   18.586915    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732523    3.981508   19.653022    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376940    4.907743   18.530076    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733687    1.505804   20.277870    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650437    3.087495   20.308362    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366608    6.173845   19.672160    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359800    7.073602   18.569336    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102242    6.828300   20.120260    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023090    9.009957   19.663011    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189853    8.949250   18.578128    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805346    8.467101   19.697802    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374782    9.334784   18.525081    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663703    5.898366   20.075032    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605065    7.620796   20.085251    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547061    2.693877   19.589090    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029586    4.584228   19.577057    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360713    0.390732   19.531693    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170587    2.314703   20.664691    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497044    7.021243   19.568352    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036753    8.904906   19.571974    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319686    4.841617   19.532717    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107422    6.768916   20.463820    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:29:03  -6.87   +inf  -270.009777    2             
iter:   2  13:30:10  -7.06  -4.50  -270.009787    2             
iter:   3  13:31:16  -7.80  -4.63  -270.009750    2             

Converged after 3 iterations.

Dipole moment: (43.529635, -3.807228, 0.072121) |e|*Ang

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

Kinetic:       -611.373758
Potential:     +457.827397
External:        +0.000000
XC:            -127.161874
Entropy (-ST):   -0.520705
Local:          +10.958836
--------------------------
Free energy:   -270.270102
Extrapolated:  -270.009750

Fermi level: -2.26524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52722    0.23303
  0   296     -2.49421    0.22701
  0   297     -2.34836    0.17415
  0   298     -2.01671    0.01922

  1   295     -2.59974    0.24149
  1   296     -2.55125    0.23646
  1   297     -2.44671    0.21498
  1   298     -2.36610    0.18319



Forces in eV/Ang:
  0 Cu    0.00367   -0.00875    0.03353
  1 Cu   -0.00109   -0.00305    0.05225
  2 Cu    0.00511   -0.00106    0.04095
  3 Cu   -0.00153   -0.00084    0.03624
  4 Cu    0.01454   -0.00501   -0.02910
  5 Cu   -0.00329    0.00670    0.01735
  6 Cu   -0.02382   -0.02483   -0.04296
  7 Cu    0.00318   -0.02497   -0.05361
  8 Cu    0.00907   -0.00672   -0.00241
  9 Cu    0.00586   -0.00385   -0.00499
 10 Cu    0.01488   -0.00405   -0.00264
 11 Cu    0.00661   -0.00244   -0.00047
 12 Cu    0.04101   -0.06922    0.07656
 13 Cu    0.02595   -0.01562    0.01237
 14 Cu    0.00952   -0.00953   -0.01222
 15 Cu    0.02826   -0.01369   -0.01504
 16 Cu   -0.00485    0.00364    0.05075
 17 Cu    0.00540   -0.00161    0.04131
 18 Cu    0.00558    0.01043    0.02897
 19 Cu   -0.01301    0.00141    0.04296
 20 Cu   -0.01084   -0.05599   -0.00084
 21 Cu    0.01269   -0.01547   -0.01451
 22 Cu   -0.01782    0.01229   -0.06328
 23 Cu    0.00438   -0.00448   -0.00215
 24 Cu    0.00234   -0.00884   -0.00854
 25 Cu    0.00289   -0.01687    0.01655
 26 Cu    0.00529   -0.00707   -0.00781
 27 Cu    0.00829   -0.01691   -0.00821
 28 Cu    0.00804   -0.02831   -0.02018
 29 Cu    0.01432   -0.02555   -0.00728
 30 Cu   -0.00730    0.00036    0.04968
 31 Cu    0.00289   -0.00081    0.03971
 32 Cu    0.00789   -0.00622   -0.07707
 33 Cu    0.01310   -0.02760   -0.09845
 34 Cu    0.00141   -0.00943   -0.01153
 35 Cu    0.00678    0.00065   -0.01088
 36 Cu    0.02701   -0.00323   -0.01607
 37 Cu    0.05772   -0.05563   -0.04859
 38 Cu    0.00203    0.00378    0.04431
 39 Cu    0.00947    0.00449    0.05092
 40 Cu   -0.00573   -0.01234   -0.06055
 41 Cu    0.01481   -0.02058   -0.07047
 42 Cu    0.00570   -0.00488   -0.03470
 43 Cu    0.00295   -0.00105   -0.00347
 44 Cu    0.00764   -0.00681   -0.00801
 45 Cu    0.01291   -0.01226   -0.01119
 46 Cu    0.00888   -0.00444   -0.00717
 47 Cu    0.01423   -0.01724   -0.01166
 48 H     0.05524    0.06346    0.13260
 49 H    -0.43367    0.44521   -0.46653
 50 H     0.09510    0.07567    0.11713
 51 H    -0.01853    0.02851    0.00212
 52 H    -0.00527    0.00422    0.01587
 53 H    -0.00643   -0.01811    0.03853
 54 H    -0.01980   -0.01151    0.01159
 55 H    -0.00955    0.02460    0.00873
 56 H    -0.03344    0.01659   -0.01285
 57 H     0.00721   -0.01520   -0.00069
 58 H    -0.00134   -0.00584    0.00779
 59 H    -0.00148   -0.00533    0.00849
 60 H    -0.01633   -0.02055   -0.00933
 61 H     0.00421   -0.00413    0.00591
 62 H     0.01254   -0.00499    0.00477
 63 H    -0.02221    0.01904    0.00804
 64 H    -0.00643   -0.00427    0.00588
 65 H     0.00103    0.00011    0.00456
 66 O     0.05245    0.08514    0.11136
 67 O    -0.01486    0.01650    0.00557
 68 O     0.01257   -0.01518    0.01039
 69 O    -0.04191   -0.05370    0.02948
 70 O     0.00879   -0.00694    0.00501
 71 O    -0.00764   -0.01235    0.00478
 72 O    -0.00042    0.00453    0.01014
 73 O    -0.00105    0.00054    0.00166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157811    1.466882   14.197800    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447591    3.681284   14.182894    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749221    1.466576   14.198637    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029330    3.681384   14.206717    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334172    4.348784   16.398004    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032869    2.170457   16.340180    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735353    4.411167   16.266418    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472887    2.175398   16.283383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736600    5.915559   14.191409    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020606    8.131539   14.191448    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302862    5.886957   14.218081    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583139    8.139881   14.182479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591797    6.628079   16.273919    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300229    8.831350   16.295047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027552    6.613837   16.307718    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303937    1.454626   14.194781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587851    3.686610   14.179500    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182031    4.412652   16.255106    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612924    2.161045   16.299197    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163096    5.914049   14.186337    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451764    8.134309   14.177267    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734506    8.852489   16.269257    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449117    6.634327   16.293087    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165779    8.847917   16.252843    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331295    1.827507   19.634819    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955658    2.924316   17.540058    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622945    2.518747   20.003047    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012217    4.626675   19.657895    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189224    4.510121   18.586927    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732552    3.981513   19.653027    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376931    4.907756   18.530072    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733708    1.505830   20.277882    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650445    3.087517   20.308337    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366603    6.173836   19.672154    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359791    7.073599   18.569334    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102236    6.828294   20.120254    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023076    9.009930   19.663001    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189858    8.949241   18.578131    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805348    8.467093   19.697804    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374765    9.334793   18.525089    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663695    5.898358   20.075028    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605059    7.620795   20.085243    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547051    2.693884   19.589072    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029579    4.584204   19.577061    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360711    0.390713   19.531709    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170597    2.314620   20.664701    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497042    7.021238   19.568352    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036749    8.904900   19.571983    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319694    4.841630   19.532716    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107415    6.768916   20.463810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:35:13  -5.94   +inf  -270.010086    3             
iter:   2  13:36:19  -6.15  -4.06  -270.009855    2             
iter:   3  13:37:26  -6.90  -4.19  -270.009780    2             
iter:   4  13:38:32  -7.02  -4.77  -270.009766    2             
iter:   5  13:39:38  -7.40  -5.12  -270.009756    2             
iter:   6  13:40:44  -8.51  -5.44  -270.009758    2             

Converged after 6 iterations.

Dipole moment: (43.529733, -3.806483, 0.072007) |e|*Ang

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

Kinetic:       -611.407674
Potential:     +457.857333
External:        +0.000000
XC:            -127.157924
Entropy (-ST):   -0.520706
Local:          +10.958860
--------------------------
Free energy:   -270.270111
Extrapolated:  -270.009758

Fermi level: -2.26537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52732    0.23303
  0   296     -2.49434    0.22701
  0   297     -2.34850    0.17416
  0   298     -2.01682    0.01922

  1   295     -2.59990    0.24149
  1   296     -2.55140    0.23646
  1   297     -2.44685    0.21499
  1   298     -2.36622    0.18318



Forces in eV/Ang:
  0 Cu    0.00344   -0.00830    0.03318
  1 Cu   -0.00109   -0.00273    0.05188
  2 Cu    0.00510   -0.00064    0.04050
  3 Cu   -0.00180   -0.00053    0.03579
  4 Cu    0.01439   -0.00483   -0.02916
  5 Cu   -0.00347    0.00731    0.01712
  6 Cu   -0.02366   -0.02465   -0.04296
  7 Cu    0.00322   -0.02438   -0.05371
  8 Cu    0.00906   -0.00615   -0.00186
  9 Cu    0.00595   -0.00406   -0.00417
 10 Cu    0.01489   -0.00347   -0.00159
 11 Cu    0.00666   -0.00267    0.00063
 12 Cu    0.03994   -0.06933    0.07758
 13 Cu    0.02609   -0.01535    0.01386
 14 Cu    0.01046   -0.00968   -0.00989
 15 Cu    0.02963   -0.01289   -0.01595
 16 Cu   -0.00463    0.00323    0.05058
 17 Cu    0.00564   -0.00191    0.04097
 18 Cu    0.00534    0.01002    0.02872
 19 Cu   -0.01299    0.00110    0.04271
 20 Cu   -0.01071   -0.05619   -0.00091
 21 Cu    0.01273   -0.01604   -0.01445
 22 Cu   -0.01776    0.01170   -0.06338
 23 Cu    0.00447   -0.00516   -0.00121
 24 Cu    0.00239   -0.00867   -0.00744
 25 Cu    0.00286   -0.01746    0.01733
 26 Cu    0.00523   -0.00692   -0.00692
 27 Cu    0.00783   -0.01712   -0.00677
 28 Cu    0.00729   -0.02783   -0.01830
 29 Cu    0.01432   -0.02608   -0.00512
 30 Cu   -0.00705    0.00079    0.04925
 31 Cu    0.00315   -0.00049    0.03935
 32 Cu    0.00804   -0.00558   -0.07731
 33 Cu    0.01308   -0.02745   -0.09860
 34 Cu    0.00140   -0.00878   -0.01038
 35 Cu    0.00667    0.00041   -0.01010
 36 Cu    0.02706   -0.00295   -0.01590
 37 Cu    0.05626   -0.05534   -0.04964
 38 Cu    0.00202    0.00333    0.04395
 39 Cu    0.00921    0.00419    0.05063
 40 Cu   -0.00575   -0.01245   -0.06073
 41 Cu    0.01469   -0.02078   -0.07050
 42 Cu    0.00560   -0.00545   -0.03489
 43 Cu    0.00290   -0.00161   -0.00273
 44 Cu    0.00763   -0.00660   -0.00719
 45 Cu    0.01414   -0.01193   -0.01034
 46 Cu    0.00931   -0.00519   -0.00589
 47 Cu    0.01379   -0.01791   -0.01199
 48 H     0.05451    0.06398    0.13263
 49 H    -0.43404    0.44529   -0.46660
 50 H     0.09348    0.07502    0.11763
 51 H    -0.01798    0.02863    0.00181
 52 H    -0.00529    0.00434    0.01582
 53 H    -0.00642   -0.01770    0.03847
 54 H    -0.01971   -0.01127    0.01158
 55 H    -0.01107    0.02116    0.00710
 56 H    -0.03143    0.01351   -0.01166
 57 H     0.00727   -0.01507   -0.00076
 58 H    -0.00141   -0.00575    0.00789
 59 H    -0.00152   -0.00510    0.00837
 60 H    -0.01634   -0.02055   -0.00913
 61 H     0.00454   -0.00408    0.00595
 62 H     0.01241   -0.00517    0.00486
 63 H    -0.02234    0.01873    0.00909
 64 H    -0.00642   -0.00412    0.00568
 65 H     0.00109    0.00032    0.00445
 66 O     0.05264    0.08195    0.11128
 67 O    -0.01467    0.01814    0.00360
 68 O     0.01256   -0.01580    0.01118
 69 O    -0.04069   -0.04865    0.02819
 70 O     0.00874   -0.00627    0.00394
 71 O    -0.00614   -0.01127    0.00426
 72 O    -0.00090    0.00504    0.00886
 73 O    -0.00077    0.00183    0.00114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157811    1.466883   14.197805    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447592    3.681284   14.182895    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749221    1.466574   14.198637    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029329    3.681385   14.206714    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334169    4.348788   16.398001    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032876    2.170464   16.340183    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735349    4.411168   16.266419    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472887    2.175398   16.283381    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736598    5.915563   14.191411    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020608    8.131541   14.191446    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302861    5.886961   14.218082    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583144    8.139884   14.182479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591798    6.628080   16.273917    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300230    8.831350   16.295047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027553    6.613845   16.307717    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303937    1.454624   14.194781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587852    3.686613   14.179502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182032    4.412656   16.255108    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612921    2.161043   16.299194    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163096    5.914049   14.186334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451763    8.134312   14.177268    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734507    8.852494   16.269252    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449115    6.634328   16.293089    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165783    8.847918   16.252851    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331357    1.827494   19.634896    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955682    2.924317   17.540062    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622996    2.518749   20.003070    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012209    4.626691   19.657894    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189218    4.510095   18.586944    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732595    3.981520   19.653035    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376918    4.907774   18.530065    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733737    1.505865   20.277898    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650458    3.087547   20.308301    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366595    6.173822   19.672143    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359778    7.073595   18.569332    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102226    6.828285   20.120245    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023053    9.009890   19.662985    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189866    8.949228   18.578135    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805351    8.467081   19.697806    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374739    9.334806   18.525100    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663685    5.898346   20.075023    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605050    7.620794   20.085230    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547038    2.693893   19.589045    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029568    4.584169   19.577066    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360708    0.390686   19.531733    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170612    2.314500   20.664716    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497040    7.021230   19.568352    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036743    8.904891   19.571996    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319706    4.841650   19.532713    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107403    6.768916   20.463794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:30  -6.44   +inf  -270.009822    2             
iter:   2  13:43:36  -7.31  -4.70  -270.009811    2             
iter:   3  13:44:42  -7.89  -4.75  -270.009786    2             

Converged after 3 iterations.

Dipole moment: (43.530281, -3.805827, 0.071874) |e|*Ang

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

Kinetic:       -611.473576
Potential:     +457.916515
External:        +0.000000
XC:            -127.151060
Entropy (-ST):   -0.520695
Local:          +10.958683
--------------------------
Free energy:   -270.270133
Extrapolated:  -270.009786

Fermi level: -2.26538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52735    0.23303
  0   296     -2.49434    0.22700
  0   297     -2.34852    0.17416
  0   298     -2.01686    0.01923

  1   295     -2.59988    0.24149
  1   296     -2.55138    0.23646
  1   297     -2.44685    0.21498
  1   298     -2.36625    0.18319



Forces in eV/Ang:
  0 Cu    0.00167   -0.00779    0.03392
  1 Cu   -0.00117   -0.00249    0.05345
  2 Cu    0.00533   -0.00082    0.04049
  3 Cu   -0.00308   -0.00050    0.03604
  4 Cu    0.01390   -0.00503   -0.02900
  5 Cu   -0.00379    0.00765    0.01673
  6 Cu   -0.02313   -0.02487   -0.04279
  7 Cu    0.00335   -0.02408   -0.05313
  8 Cu    0.00902   -0.00577   -0.00319
  9 Cu    0.00625   -0.00391   -0.00490
 10 Cu    0.01564   -0.00321   -0.00223
 11 Cu    0.00679   -0.00244    0.00096
 12 Cu    0.03819   -0.06896    0.07726
 13 Cu    0.02635   -0.01495    0.01469
 14 Cu    0.01251   -0.00960   -0.01014
 15 Cu    0.03117   -0.01310   -0.01568
 16 Cu   -0.00284    0.00274    0.05120
 17 Cu    0.00770   -0.00209    0.04078
 18 Cu    0.00372    0.00957    0.02931
 19 Cu   -0.01301    0.00120    0.04336
 20 Cu   -0.01017   -0.05585    0.00024
 21 Cu    0.01285   -0.01652   -0.01319
 22 Cu   -0.01703    0.01120   -0.06312
 23 Cu    0.00545   -0.00499   -0.00094
 24 Cu    0.00252   -0.00930   -0.00709
 25 Cu    0.00208   -0.01734    0.01774
 26 Cu    0.00414   -0.00752   -0.00747
 27 Cu    0.00632   -0.01708   -0.00719
 28 Cu    0.00626   -0.02825   -0.01826
 29 Cu    0.01459   -0.02607   -0.00566
 30 Cu   -0.00550    0.00129    0.05038
 31 Cu    0.00453   -0.00032    0.04001
 32 Cu    0.00822   -0.00514   -0.07783
 33 Cu    0.01303   -0.02740   -0.09895
 34 Cu    0.00067   -0.00853   -0.01084
 35 Cu    0.00628    0.00073   -0.01116
 36 Cu    0.02727   -0.00254   -0.01661
 37 Cu    0.05491   -0.05543   -0.04945
 38 Cu    0.00189    0.00313    0.04362
 39 Cu    0.00722    0.00414    0.05036
 40 Cu   -0.00580   -0.01247   -0.06117
 41 Cu    0.01422   -0.02034   -0.06940
 42 Cu    0.00473   -0.00596   -0.03466
 43 Cu    0.00272   -0.00175   -0.00333
 44 Cu    0.00858   -0.00726   -0.00773
 45 Cu    0.01518   -0.01229   -0.00991
 46 Cu    0.01053   -0.00505   -0.00621
 47 Cu    0.01381   -0.01819   -0.01146
 48 H     0.05369    0.06560    0.13307
 49 H    -0.43450    0.44537   -0.46649
 50 H     0.09262    0.07475    0.11814
 51 H    -0.01815    0.02859    0.00187
 52 H    -0.00517    0.00407    0.01537
 53 H    -0.00631   -0.01749    0.03861
 54 H    -0.01974   -0.01113    0.01193
 55 H    -0.01289    0.01698    0.00544
 56 H    -0.02890    0.00942   -0.01019
 57 H     0.00719   -0.01505   -0.00071
 58 H    -0.00153   -0.00581    0.00809
 59 H    -0.00158   -0.00512    0.00832
 60 H    -0.01599   -0.02080   -0.00911
 61 H     0.00455   -0.00418    0.00648
 62 H     0.01206   -0.00580    0.00508
 63 H    -0.02245    0.01870    0.00968
 64 H    -0.00629   -0.00382    0.00578
 65 H     0.00091    0.00055    0.00431
 66 O     0.05289    0.08257    0.11409
 67 O    -0.01413    0.01676    0.00396
 68 O     0.01247   -0.01471    0.01092
 69 O    -0.04056   -0.04770    0.02796
 70 O     0.00808   -0.00669    0.00395
 71 O    -0.00636   -0.01315    0.00319
 72 O    -0.00098    0.00426    0.00985
 73 O    -0.00067    0.00094    0.00104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157811    1.466886   14.197812    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447594    3.681284   14.182896    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749222    1.466572   14.198637    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029328    3.681386   14.206711    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334163    4.348793   16.397996    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032885    2.170473   16.340188    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735347    4.411168   16.266421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472889    2.175398   16.283379    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736597    5.915569   14.191415    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020609    8.131543   14.191443    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302859    5.886967   14.218085    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583150    8.139888   14.182478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591799    6.628081   16.273915    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300231    8.831351   16.295047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027554    6.613855   16.307716    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303937    1.454622   14.194781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587852    3.686618   14.179505    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182033    4.412661   16.255110    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612914    2.161041   16.299191    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163097    5.914050   14.186331    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451761    8.134314   14.177269    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734508    8.852500   16.269246    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449113    6.634330   16.293092    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165788    8.847920   16.252862    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331437    1.827479   19.635000    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955714    2.924318   17.540066    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623062    2.518752   20.003100    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012197    4.626711   19.657893    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189210    4.510059   18.586967    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732652    3.981529   19.653045    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376901    4.907800   18.530056    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733774    1.505906   20.277917    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650479    3.087581   20.308254    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366584    6.173804   19.672130    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359759    7.073589   18.569328    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102213    6.828272   20.120233    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023024    9.009836   19.662965    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189877    8.949211   18.578141    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805354    8.467064   19.697809    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374705    9.334824   18.525116    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663670    5.898331   20.075016    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605037    7.620792   20.085212    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547020    2.693904   19.589011    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029554    4.584120   19.577074    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360704    0.390651   19.531765    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170632    2.314344   20.664736    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497037    7.021220   19.568352    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036736    8.904877   19.572011    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319722    4.841676   19.532710    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107388    6.768915   20.463774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:48:30  -5.42   +inf  -270.010196    2             
iter:   2  13:49:36  -6.70  -4.43  -270.009931    2             
iter:   3  13:50:43  -6.30  -4.62  -270.009819    2             
iter:   4  13:51:49  -6.78  -4.86  -270.009788    2             
iter:   5  13:52:55  -7.77  -5.25  -270.009786    2             

Converged after 5 iterations.

Dipole moment: (43.530823, -3.804649, 0.072026) |e|*Ang

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

Kinetic:       -611.403469
Potential:     +457.852864
External:        +0.000000
XC:            -127.157586
Entropy (-ST):   -0.520707
Local:          +10.958758
--------------------------
Free energy:   -270.270139
Extrapolated:  -270.009786

Fermi level: -2.26538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52735    0.23303
  0   296     -2.49436    0.22701
  0   297     -2.34852    0.17416
  0   298     -2.01683    0.01922

  1   295     -2.59991    0.24149
  1   296     -2.55141    0.23646
  1   297     -2.44685    0.21498
  1   298     -2.36623    0.18318



Forces in eV/Ang:
  0 Cu    0.00300   -0.00817    0.03317
  1 Cu   -0.00110   -0.00266    0.05193
  2 Cu    0.00513   -0.00063    0.04031
  3 Cu   -0.00214   -0.00050    0.03565
  4 Cu    0.01423   -0.00486   -0.02927
  5 Cu   -0.00365    0.00740    0.01689
  6 Cu   -0.02348   -0.02466   -0.04303
  7 Cu    0.00324   -0.02430   -0.05375
  8 Cu    0.00901   -0.00606   -0.00228
  9 Cu    0.00601   -0.00407   -0.00438
 10 Cu    0.01507   -0.00334   -0.00172
 11 Cu    0.00675   -0.00266    0.00073
 12 Cu    0.03970   -0.06944    0.07747
 13 Cu    0.02610   -0.01538    0.01386
 14 Cu    0.01095   -0.00974   -0.01009
 15 Cu    0.02994   -0.01285   -0.01587
 16 Cu   -0.00420    0.00311    0.05055
 17 Cu    0.00607   -0.00197    0.04081
 18 Cu    0.00496    0.00992    0.02868
 19 Cu   -0.01299    0.00109    0.04274
 20 Cu   -0.01052   -0.05616   -0.00087
 21 Cu    0.01275   -0.01612   -0.01435
 22 Cu   -0.01757    0.01159   -0.06354
 23 Cu    0.00469   -0.00524   -0.00130
 24 Cu    0.00244   -0.00867   -0.00739
 25 Cu    0.00274   -0.01757    0.01726
 26 Cu    0.00498   -0.00698   -0.00712
 27 Cu    0.00749   -0.01716   -0.00697
 28 Cu    0.00705   -0.02772   -0.01841
 29 Cu    0.01439   -0.02618   -0.00528
 30 Cu   -0.00668    0.00091    0.04929
 31 Cu    0.00351   -0.00046    0.03929
 32 Cu    0.00818   -0.00547   -0.07756
 33 Cu    0.01305   -0.02745   -0.09888
 34 Cu    0.00129   -0.00864   -0.01041
 35 Cu    0.00650    0.00038   -0.01034
 36 Cu    0.02699   -0.00305   -0.01609
 37 Cu    0.05598   -0.05526   -0.04951
 38 Cu    0.00200    0.00324    0.04372
 39 Cu    0.00879    0.00414    0.05043
 40 Cu   -0.00575   -0.01246   -0.06102
 41 Cu    0.01452   -0.02074   -0.07049
 42 Cu    0.00538   -0.00555   -0.03508
 43 Cu    0.00283   -0.00165   -0.00296
 44 Cu    0.00781   -0.00668   -0.00744
 45 Cu    0.01448   -0.01190   -0.01027
 46 Cu    0.00959   -0.00525   -0.00615
 47 Cu    0.01365   -0.01783   -0.01207
 48 H     0.05200    0.06830    0.13271
 49 H    -0.43414    0.44533   -0.46653
 50 H     0.09154    0.07436    0.11848
 51 H    -0.01827    0.02841    0.00189
 52 H    -0.00510    0.00396    0.01481
 53 H    -0.00665   -0.01769    0.03853
 54 H    -0.01973   -0.01120    0.01169
 55 H    -0.01589    0.01157    0.00281
 56 H    -0.02535    0.00422   -0.00760
 57 H     0.00717   -0.01497   -0.00070
 58 H    -0.00144   -0.00580    0.00825
 59 H    -0.00155   -0.00509    0.00834
 60 H    -0.01545   -0.02075   -0.00909
 61 H     0.00443   -0.00420    0.00694
 62 H     0.01150   -0.00652    0.00524
 63 H    -0.02250    0.01876    0.01026
 64 H    -0.00610   -0.00356    0.00594
 65 H     0.00073    0.00083    0.00420
 66 O     0.05686    0.07927    0.11272
 67 O    -0.01373    0.01682    0.00498
 68 O     0.01304   -0.01360    0.00992
 69 O    -0.04181   -0.03198    0.02812
 70 O     0.00814   -0.00659    0.00372
 71 O    -0.00704   -0.01282    0.00249
 72 O    -0.00085    0.00445    0.00929
 73 O    -0.00065    0.00035    0.00117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157811    1.466889   14.197820    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447595    3.681285   14.182898    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749223    1.466570   14.198637    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029326    3.681387   14.206707    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334155    4.348800   16.397991    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032897    2.170485   16.340194    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735344    4.411169   16.266422    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472891    2.175397   16.283377    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736595    5.915575   14.191419    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020612    8.131545   14.191440    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302857    5.886975   14.218087    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583159    8.139893   14.182478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591800    6.628083   16.273912    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300232    8.831352   16.295048    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027556    6.613867   16.307715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303936    1.454620   14.194781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587852    3.686623   14.179508    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182034    4.412667   16.255113    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612906    2.161039   16.299186    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163098    5.914050   14.186327    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451759    8.134318   14.177270    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734511    8.852507   16.269238    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449111    6.634332   16.293096    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165794    8.847922   16.252876    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331535    1.827464   19.635129    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955756    2.924320   17.540072    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623143    2.518755   20.003140    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012183    4.626737   19.657892    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189200    4.510015   18.586995    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732723    3.981541   19.653058    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376879    4.907831   18.530044    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733816    1.505949   20.277937    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650512    3.087616   20.308200    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366571    6.173782   19.672113    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359737    7.073582   18.569324    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102196    6.828256   20.120217    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022988    9.009769   19.662939    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189891    8.949189   18.578150    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805356    8.467042   19.697814    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374663    9.334846   18.525136    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663652    5.898312   20.075008    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605022    7.620790   20.085190    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547002    2.693914   19.588969    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029537    4.584057   19.577085    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360699    0.390609   19.531804    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170656    2.314167   20.664760    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497032    7.021207   19.568351    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036725    8.904858   19.572029    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319741    4.841708   19.532707    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107369    6.768913   20.463749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:54:40  -6.99   +inf  -270.009839    2             
iter:   2  13:55:47  -7.48  -4.67  -270.009805    2             
iter:   3  13:56:53  -8.15  -4.85  -270.009809    2             

Converged after 3 iterations.

Dipole moment: (43.531651, -3.803479, 0.071687) |e|*Ang

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

Kinetic:       -611.503301
Potential:     +457.942523
External:        +0.000000
XC:            -127.147340
Entropy (-ST):   -0.520694
Local:          +10.958657
--------------------------
Free energy:   -270.270156
Extrapolated:  -270.009809

Fermi level: -2.26543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52739    0.23303
  0   296     -2.49440    0.22701
  0   297     -2.34855    0.17415
  0   298     -2.01691    0.01923

  1   295     -2.59994    0.24149
  1   296     -2.55145    0.23646
  1   297     -2.44694    0.21499
  1   298     -2.36630    0.18319



Forces in eV/Ang:
  0 Cu    0.00326   -0.00828    0.03389
  1 Cu   -0.00113   -0.00274    0.05302
  2 Cu    0.00520   -0.00091    0.04100
  3 Cu   -0.00174   -0.00062    0.03635
  4 Cu    0.01453   -0.00494   -0.02876
  5 Cu   -0.00321    0.00727    0.01762
  6 Cu   -0.02383   -0.02479   -0.04262
  7 Cu    0.00326   -0.02445   -0.05331
  8 Cu    0.00921   -0.00622   -0.00213
  9 Cu    0.00590   -0.00390   -0.00410
 10 Cu    0.01497   -0.00344   -0.00178
 11 Cu    0.00658   -0.00248    0.00080
 12 Cu    0.03956   -0.06870    0.07764
 13 Cu    0.02571   -0.01547    0.01433
 14 Cu    0.01091   -0.00927   -0.00975
 15 Cu    0.02990   -0.01307   -0.01539
 16 Cu   -0.00446    0.00320    0.05121
 17 Cu    0.00595   -0.00186    0.04125
 18 Cu    0.00525    0.00999    0.02936
 19 Cu   -0.01300    0.00122    0.04331
 20 Cu   -0.01083   -0.05596   -0.00011
 21 Cu    0.01273   -0.01609   -0.01375
 22 Cu   -0.01777    0.01166   -0.06268
 23 Cu    0.00467   -0.00497   -0.00083
 24 Cu    0.00235   -0.00911   -0.00716
 25 Cu    0.00265   -0.01725    0.01768
 26 Cu    0.00485   -0.00734   -0.00665
 27 Cu    0.00766   -0.01688   -0.00640
 28 Cu    0.00730   -0.02845   -0.01801
 29 Cu    0.01423   -0.02608   -0.00499
 30 Cu   -0.00695    0.00080    0.05016
 31 Cu    0.00313   -0.00050    0.04006
 32 Cu    0.00772   -0.00558   -0.07694
 33 Cu    0.01310   -0.02743   -0.09789
 34 Cu    0.00117   -0.00884   -0.01064
 35 Cu    0.00680    0.00058   -0.01035
 36 Cu    0.02736   -0.00251   -0.01593
 37 Cu    0.05650   -0.05562   -0.04953
 38 Cu    0.00195    0.00350    0.04423
 39 Cu    0.00892    0.00429    0.05093
 40 Cu   -0.00573   -0.01244   -0.06026
 41 Cu    0.01482   -0.02051   -0.06962
 42 Cu    0.00559   -0.00554   -0.03412
 43 Cu    0.00294   -0.00148   -0.00227
 44 Cu    0.00795   -0.00701   -0.00687
 45 Cu    0.01397   -0.01254   -0.00955
 46 Cu    0.00955   -0.00488   -0.00554
 47 Cu    0.01393   -0.01832   -0.01129
 48 H     0.05066    0.07064    0.13301
 49 H    -0.43417    0.44536   -0.46642
 50 H     0.09012    0.07381    0.11922
 51 H    -0.01856    0.02837    0.00185
 52 H    -0.00509    0.00377    0.01419
 53 H    -0.00654   -0.01730    0.03858
 54 H    -0.01973   -0.01101    0.01196
 55 H    -0.01864    0.00553    0.00030
 56 H    -0.02172   -0.00158   -0.00527
 57 H     0.00717   -0.01490   -0.00071
 58 H    -0.00142   -0.00583    0.00846
 59 H    -0.00158   -0.00503    0.00828
 60 H    -0.01495   -0.02102   -0.00905
 61 H     0.00438   -0.00437    0.00761
 62 H     0.01101   -0.00740    0.00544
 63 H    -0.02262    0.01864    0.01098
 64 H    -0.00591   -0.00305    0.00606
 65 H     0.00050    0.00118    0.00402
 66 O     0.05833    0.07837    0.11529
 67 O    -0.01338    0.01591    0.00469
 68 O     0.01314   -0.01258    0.00895
 69 O    -0.04149   -0.02632    0.02770
 70 O     0.00754   -0.00673    0.00298
 71 O    -0.00700   -0.01457    0.00112
 72 O    -0.00086    0.00389    0.00967
 73 O    -0.00060   -0.00041    0.00093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157811    1.466893   14.197830    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447598    3.681285   14.182900    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749223    1.466567   14.198638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029324    3.681389   14.206703    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334146    4.348809   16.397984    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032910    2.170498   16.340202    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735339    4.411170   16.266425    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472893    2.175397   16.283374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736592    5.915583   14.191425    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020614    8.131548   14.191437    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302854    5.886983   14.218091    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583168    8.139898   14.182478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591801    6.628085   16.273910    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300233    8.831353   16.295049    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027557    6.613881   16.307714    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303936    1.454617   14.194781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587852    3.686630   14.179512    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182035    4.412675   16.255116    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612897    2.161035   16.299180    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163099    5.914050   14.186322    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451757    8.134322   14.177273    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734513    8.852516   16.269230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449108    6.634335   16.293102    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165802    8.847924   16.252893    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331649    1.827452   19.635286    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955806    2.924322   17.540080    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623237    2.518758   20.003189    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012165    4.626768   19.657890    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189188    4.509960   18.587027    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732809    3.981556   19.653074    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376853    4.907870   18.530031    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733860    1.505987   20.277955    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650560    3.087644   20.308139    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366555    6.173755   19.672092    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359709    7.073573   18.569320    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102176    6.828237   20.120198    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022946    9.009687   19.662908    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189907    8.949163   18.578162    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805358    8.467013   19.697820    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374611    9.334873   18.525163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663631    5.898291   20.074998    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605002    7.620789   20.085164    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546986    2.693923   19.588921    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029519    4.583981   19.577099    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360694    0.390561   19.531848    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170685    2.313974   20.664789    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497025    7.021191   19.568349    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036712    8.904833   19.572048    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319765    4.841747   19.532703    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107347    6.768909   20.463718    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:32  -6.05   +inf  -270.009944    2             
iter:   2  14:00:39  -6.28  -4.12  -270.009968    2             
iter:   3  14:01:45  -7.03  -4.27  -270.009820    2             
iter:   4  14:02:51  -6.83  -4.87  -270.009813    2             
iter:   5  14:03:57  -7.92  -5.29  -270.009816    2             

Converged after 5 iterations.

Dipole moment: (43.532329, -3.801023, 0.071864) |e|*Ang

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

Kinetic:       -611.415993
Potential:     +457.863175
External:        +0.000000
XC:            -127.155500
Entropy (-ST):   -0.520703
Local:          +10.958854
--------------------------
Free energy:   -270.270167
Extrapolated:  -270.009816

Fermi level: -2.26543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52739    0.23303
  0   296     -2.49440    0.22701
  0   297     -2.34856    0.17416
  0   298     -2.01688    0.01922

  1   295     -2.59995    0.24149
  1   296     -2.55145    0.23646
  1   297     -2.44692    0.21499
  1   298     -2.36629    0.18319



Forces in eV/Ang:
  0 Cu    0.00305   -0.00823    0.03342
  1 Cu   -0.00112   -0.00263    0.05243
  2 Cu    0.00518   -0.00077    0.04051
  3 Cu   -0.00202   -0.00049    0.03589
  4 Cu    0.01434   -0.00489   -0.02914
  5 Cu   -0.00351    0.00740    0.01715
  6 Cu   -0.02359   -0.02471   -0.04290
  7 Cu    0.00327   -0.02431   -0.05365
  8 Cu    0.00908   -0.00603   -0.00222
  9 Cu    0.00583   -0.00410   -0.00423
 10 Cu    0.01493   -0.00323   -0.00167
 11 Cu    0.00676   -0.00265    0.00089
 12 Cu    0.03970   -0.06944    0.07775
 13 Cu    0.02596   -0.01541    0.01433
 14 Cu    0.01107   -0.00982   -0.00979
 15 Cu    0.02985   -0.01287   -0.01541
 16 Cu   -0.00424    0.00314    0.05079
 17 Cu    0.00611   -0.00198    0.04088
 18 Cu    0.00503    0.00995    0.02893
 19 Cu   -0.01302    0.00109    0.04295
 20 Cu   -0.01065   -0.05609   -0.00065
 21 Cu    0.01276   -0.01614   -0.01418
 22 Cu   -0.01768    0.01156   -0.06322
 23 Cu    0.00463   -0.00524   -0.00124
 24 Cu    0.00240   -0.00882   -0.00733
 25 Cu    0.00280   -0.01758    0.01732
 26 Cu    0.00497   -0.00708   -0.00690
 27 Cu    0.00761   -0.01704   -0.00682
 28 Cu    0.00728   -0.02762   -0.01813
 29 Cu    0.01433   -0.02628   -0.00512
 30 Cu   -0.00673    0.00087    0.04968
 31 Cu    0.00340   -0.00042    0.03961
 32 Cu    0.00800   -0.00541   -0.07731
 33 Cu    0.01304   -0.02744   -0.09842
 34 Cu    0.00137   -0.00853   -0.01035
 35 Cu    0.00670    0.00031   -0.01026
 36 Cu    0.02700   -0.00320   -0.01604
 37 Cu    0.05627   -0.05539   -0.04925
 38 Cu    0.00197    0.00336    0.04382
 39 Cu    0.00877    0.00416    0.05050
 40 Cu   -0.00574   -0.01246   -0.06080
 41 Cu    0.01465   -0.02066   -0.07021
 42 Cu    0.00548   -0.00559   -0.03476
 43 Cu    0.00286   -0.00166   -0.00264
 44 Cu    0.00777   -0.00676   -0.00722
 45 Cu    0.01430   -0.01191   -0.00980
 46 Cu    0.00951   -0.00510   -0.00607
 47 Cu    0.01363   -0.01774   -0.01173
 48 H     0.04848    0.07400    0.13237
 49 H    -0.43418    0.44535   -0.46638
 50 H     0.08875    0.07336    0.11953
 51 H    -0.01850    0.02801    0.00195
 52 H    -0.00488    0.00361    0.01345
 53 H    -0.00721   -0.01776    0.03857
 54 H    -0.01966   -0.01117    0.01191
 55 H    -0.02218   -0.00055   -0.00279
 56 H    -0.01768   -0.00747   -0.00214
 57 H     0.00707   -0.01473   -0.00060
 58 H    -0.00138   -0.00582    0.00866
 59 H    -0.00153   -0.00506    0.00833
 60 H    -0.01416   -0.02084   -0.00901
 61 H     0.00426   -0.00429    0.00805
 62 H     0.01033   -0.00818    0.00565
 63 H    -0.02260    0.01876    0.01165
 64 H    -0.00564   -0.00284    0.00626
 65 H     0.00028    0.00148    0.00390
 66 O     0.06415    0.07433    0.11302
 67 O    -0.01312    0.01609    0.00641
 68 O     0.01401   -0.01099    0.00757
 69 O    -0.04334   -0.00534    0.02822
 70 O     0.00775   -0.00683    0.00308
 71 O    -0.00827   -0.01393    0.00032
 72 O    -0.00069    0.00399    0.00905
 73 O    -0.00058   -0.00141    0.00132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157811    1.466897   14.197842    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447600    3.681286   14.182903    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749224    1.466564   14.198638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029321    3.681391   14.206698    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334136    4.348819   16.397977    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032926    2.170514   16.340211    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735335    4.411171   16.266429    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472895    2.175396   16.283371    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736589    5.915592   14.191432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020617    8.131552   14.191433    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302852    5.886993   14.218096    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583180    8.139904   14.182478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591802    6.628087   16.273908    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300234    8.831355   16.295051    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027559    6.613898   16.307714    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303936    1.454615   14.194781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587853    3.686637   14.179516    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182037    4.412684   16.255121    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612887    2.161032   16.299174    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163100    5.914051   14.186318    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451754    8.134327   14.177276    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734516    8.852527   16.269220    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449105    6.634338   16.293109    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165810    8.847927   16.252913    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331778    1.827447   19.635469    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955865    2.924324   17.540089    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623342    2.518759   20.003248    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012144    4.626804   19.657889    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189174    4.509895   18.587062    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732909    3.981572   19.653092    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376823    4.907915   18.530015    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733902    1.506015   20.277967    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650627    3.087660   20.308076    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366536    6.173724   19.672068    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359677    7.073563   18.569315    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102153    6.828215   20.120176    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022899    9.009592   19.662871    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189926    8.949132   18.578179    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805359    8.466978   19.697827    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374551    9.334904   18.525196    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663608    5.898266   20.074987    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604979    7.620788   20.085132    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546978    2.693926   19.588866    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029499    4.583889   19.577117    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360690    0.390509   19.531897    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170716    2.313787   20.664822    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497016    7.021172   19.568345    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036695    8.904802   19.572066    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319793    4.841791   19.532698    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107320    6.768901   20.463681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:06:38  -6.80   +inf  -270.009841    2             
iter:   2  14:07:44  -7.04  -4.53  -270.009867    2             
iter:   3  14:08:51  -7.88  -4.58  -270.009830    1             

Converged after 3 iterations.

Dipole moment: (43.532893, -3.798598, 0.071885) |e|*Ang

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

Kinetic:       -611.486509
Potential:     +457.926296
External:        +0.000000
XC:            -127.148111
Entropy (-ST):   -0.520702
Local:          +10.958846
--------------------------
Free energy:   -270.270181
Extrapolated:  -270.009830

Fermi level: -2.26539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52737    0.23303
  0   296     -2.49438    0.22701
  0   297     -2.34853    0.17416
  0   298     -2.01685    0.01922

  1   295     -2.59991    0.24149
  1   296     -2.55143    0.23646
  1   297     -2.44688    0.21499
  1   298     -2.36624    0.18318



Forces in eV/Ang:
  0 Cu    0.00289   -0.00800    0.03338
  1 Cu   -0.00106   -0.00280    0.05186
  2 Cu    0.00507   -0.00036    0.04076
  3 Cu   -0.00244   -0.00061    0.03600
  4 Cu    0.01399   -0.00495   -0.02883
  5 Cu   -0.00389    0.00738    0.01701
  6 Cu   -0.02327   -0.02469   -0.04261
  7 Cu    0.00318   -0.02424   -0.05315
  8 Cu    0.00899   -0.00638   -0.00296
  9 Cu    0.00652   -0.00372   -0.00471
 10 Cu    0.01566   -0.00340   -0.00175
 11 Cu    0.00673   -0.00245    0.00100
 12 Cu    0.03988   -0.06852    0.07709
 13 Cu    0.02535   -0.01572    0.01247
 14 Cu    0.01112   -0.00883   -0.01044
 15 Cu    0.03032   -0.01278   -0.01595
 16 Cu   -0.00400    0.00301    0.05083
 17 Cu    0.00617   -0.00187    0.04139
 18 Cu    0.00472    0.00982    0.02896
 19 Cu   -0.01294    0.00122    0.04292
 20 Cu   -0.01023   -0.05610   -0.00041
 21 Cu    0.01272   -0.01606   -0.01367
 22 Cu   -0.01734    0.01167   -0.06339
 23 Cu    0.00511   -0.00539   -0.00090
 24 Cu    0.00246   -0.00874   -0.00688
 25 Cu    0.00248   -0.01756    0.01764
 26 Cu    0.00438   -0.00722   -0.00709
 27 Cu    0.00700   -0.01723   -0.00650
 28 Cu    0.00655   -0.02863   -0.01888
 29 Cu    0.01425   -0.02635   -0.00522
 30 Cu   -0.00646    0.00107    0.04926
 31 Cu    0.00377   -0.00059    0.03948
 32 Cu    0.00850   -0.00558   -0.07739
 33 Cu    0.01310   -0.02747   -0.09913
 34 Cu    0.00074   -0.00881   -0.01058
 35 Cu    0.00592    0.00060   -0.01072
 36 Cu    0.02688   -0.00257   -0.01584
 37 Cu    0.05615   -0.05513   -0.05016
 38 Cu    0.00203    0.00300    0.04436
 39 Cu    0.00864    0.00420    0.05105
 40 Cu   -0.00574   -0.01245   -0.06082
 41 Cu    0.01425   -0.02073   -0.07000
 42 Cu    0.00517   -0.00551   -0.03486
 43 Cu    0.00278   -0.00151   -0.00296
 44 Cu    0.00824   -0.00686   -0.00758
 45 Cu    0.01490   -0.01273   -0.01026
 46 Cu    0.01016   -0.00534   -0.00578
 47 Cu    0.01367   -0.01851   -0.01209
 48 H     0.04726    0.07617    0.13286
 49 H    -0.43404    0.44554   -0.46645
 50 H     0.08723    0.07276    0.12039
 51 H    -0.01877    0.02795    0.00188
 52 H    -0.00487    0.00339    0.01266
 53 H    -0.00704   -0.01723    0.03860
 54 H    -0.01969   -0.01095    0.01211
 55 H    -0.02471   -0.00629   -0.00514
 56 H    -0.01430   -0.01281   -0.00000
 57 H     0.00707   -0.01470   -0.00064
 58 H    -0.00146   -0.00590    0.00876
 59 H    -0.00162   -0.00500    0.00822
 60 H    -0.01367   -0.02121   -0.00894
 61 H     0.00431   -0.00459    0.00838
 62 H     0.00985   -0.00905    0.00590
 63 H    -0.02277    0.01865    0.01252
 64 H    -0.00541   -0.00229    0.00635
 65 H     0.00006    0.00178    0.00366
 66 O     0.06578    0.07312    0.11742
 67 O    -0.01272    0.01501    0.00613
 68 O     0.01402   -0.00987    0.00714
 69 O    -0.04251    0.00054    0.02744
 70 O     0.00691   -0.00692    0.00260
 71 O    -0.00785   -0.01616   -0.00045
 72 O    -0.00082    0.00331    0.00998
 73 O    -0.00047   -0.00218    0.00097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157812    1.466902   14.197857    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447604    3.681287   14.182907    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749225    1.466560   14.198639    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029318    3.681394   14.206692    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334123    4.348832   16.397967    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032945    2.170534   16.340220    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735329    4.411173   16.266432    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472899    2.175396   16.283368    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736586    5.915604   14.191441    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020621    8.131556   14.191429    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302848    5.887006   14.218101    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583193    8.139912   14.182479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591804    6.628090   16.273905    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300235    8.831356   16.295053    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027560    6.613918   16.307714    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303935    1.454611   14.194782    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587853    3.686647   14.179522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182038    4.412696   16.255127    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612874    2.161028   16.299164    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163101    5.914051   14.186312    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451751    8.134332   14.177279    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734520    8.852540   16.269209    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449101    6.634342   16.293117    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165821    8.847930   16.252938    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331934    1.827451   19.635701    ( 0.0000,  0.0000,  0.0000)
  49 H      6.955942    2.924326   17.540100    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623470    2.518759   20.003325    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012118    4.626848   19.657887    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189158    4.509812   18.587105    ( 0.0000,  0.0000,  0.0000)
  53 H      0.733034    3.981594   19.653116    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376784    4.907972   18.529996    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733945    1.506025   20.277972    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650729    3.087658   20.308005    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366512    6.173685   19.672038    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359636    7.073550   18.569310    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102122    6.828187   20.120147    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022841    9.009470   19.662825    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189949    8.949092   18.578201    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805358    8.466930   19.697838    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374474    9.334943   18.525241    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663578    5.898236   20.074974    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604948    7.620788   20.085092    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546979    2.693920   19.588801    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029476    4.583771   19.577142    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360685    0.390448   19.531956    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170754    2.313594   20.664863    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497003    7.021148   19.568339    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036672    8.904758   19.572085    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319828    4.841845   19.532692    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107287    6.768888   20.463635    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:53  -5.89   +inf  -270.009958    2             
iter:   2  14:14:59  -7.20  -4.62  -270.009898    2             
iter:   3  14:16:06  -7.29  -4.78  -270.009859    2             
iter:   4  14:17:12  -6.63  -4.91  -270.009840    2             
iter:   5  14:18:18  -8.37  -5.35  -270.009838    2             

Converged after 5 iterations.

Dipole moment: (43.533506, -3.794368, 0.071894) |e|*Ang

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

Kinetic:       -611.419853
Potential:     +457.865576
External:        +0.000000
XC:            -127.154302
Entropy (-ST):   -0.520705
Local:          +10.959092
--------------------------
Free energy:   -270.270191
Extrapolated:  -270.009838

Fermi level: -2.26544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52741    0.23303
  0   296     -2.49442    0.22701
  0   297     -2.34857    0.17416
  0   298     -2.01689    0.01922

  1   295     -2.59996    0.24149
  1   296     -2.55147    0.23646
  1   297     -2.44692    0.21498
  1   298     -2.36630    0.18319



Forces in eV/Ang:
  0 Cu    0.00309   -0.00831    0.03331
  1 Cu   -0.00113   -0.00267    0.05224
  2 Cu    0.00518   -0.00079    0.04047
  3 Cu   -0.00200   -0.00051    0.03585
  4 Cu    0.01431   -0.00488   -0.02926
  5 Cu   -0.00354    0.00735    0.01707
  6 Cu   -0.02357   -0.02469   -0.04300
  7 Cu    0.00323   -0.02436   -0.05378
  8 Cu    0.00909   -0.00613   -0.00252
  9 Cu    0.00584   -0.00406   -0.00447
 10 Cu    0.01499   -0.00316   -0.00181
 11 Cu    0.00675   -0.00267    0.00081
 12 Cu    0.03994   -0.06951    0.07772
 13 Cu    0.02560   -0.01558    0.01399
 14 Cu    0.01107   -0.00976   -0.00989
 15 Cu    0.02981   -0.01284   -0.01526
 16 Cu   -0.00430    0.00323    0.05067
 17 Cu    0.00606   -0.00197    0.04085
 18 Cu    0.00504    0.01003    0.02880
 19 Cu   -0.01303    0.00110    0.04280
 20 Cu   -0.01061   -0.05610   -0.00079
 21 Cu    0.01272   -0.01604   -0.01430
 22 Cu   -0.01769    0.01163   -0.06340
 23 Cu    0.00466   -0.00531   -0.00147
 24 Cu    0.00237   -0.00881   -0.00753
 25 Cu    0.00282   -0.01763    0.01704
 26 Cu    0.00487   -0.00707   -0.00704
 27 Cu    0.00762   -0.01699   -0.00687
 28 Cu    0.00729   -0.02755   -0.01832
 29 Cu    0.01422   -0.02645   -0.00523
 30 Cu   -0.00678    0.00080    0.04952
 31 Cu    0.00340   -0.00044    0.03952
 32 Cu    0.00809   -0.00548   -0.07739
 33 Cu    0.01306   -0.02745   -0.09850
 34 Cu    0.00130   -0.00850   -0.01054
 35 Cu    0.00661    0.00025   -0.01050
 36 Cu    0.02691   -0.00342   -0.01608
 37 Cu    0.05655   -0.05536   -0.04924
 38 Cu    0.00200    0.00340    0.04380
 39 Cu    0.00883    0.00418    0.05047
 40 Cu   -0.00570   -0.01245   -0.06094
 41 Cu    0.01461   -0.02068   -0.07036
 42 Cu    0.00551   -0.00554   -0.03490
 43 Cu    0.00287   -0.00159   -0.00281
 44 Cu    0.00782   -0.00678   -0.00742
 45 Cu    0.01427   -0.01193   -0.00982
 46 Cu    0.00960   -0.00508   -0.00617
 47 Cu    0.01358   -0.01765   -0.01185
 48 H     0.04516    0.07929    0.13204
 49 H    -0.43414    0.44544   -0.46625
 50 H     0.08597    0.07230    0.12053
 51 H    -0.01842    0.02743    0.00201
 52 H    -0.00468    0.00319    0.01208
 53 H    -0.00794   -0.01793    0.03861
 54 H    -0.01956   -0.01115    0.01216
 55 H    -0.02763   -0.01109   -0.00766
 56 H    -0.01113   -0.01752    0.00271
 57 H     0.00695   -0.01442   -0.00047
 58 H    -0.00135   -0.00584    0.00894
 59 H    -0.00153   -0.00507    0.00831
 60 H    -0.01288   -0.02090   -0.00888
 61 H     0.00416   -0.00442    0.00868
 62 H     0.00926   -0.00964    0.00605
 63 H    -0.02275    0.01882    0.01294
 64 H    -0.00518   -0.00225    0.00654
 65 H    -0.00015    0.00199    0.00361
 66 O     0.07192    0.06932    0.11425
 67 O    -0.01272    0.01556    0.00774
 68 O     0.01501   -0.00851    0.00548
 69 O    -0.04443    0.02013    0.02807
 70 O     0.00725   -0.00708    0.00272
 71 O    -0.00932   -0.01508   -0.00126
 72 O    -0.00057    0.00351    0.00892
 73 O    -0.00048   -0.00307    0.00157

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157812    1.466908   14.197874    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447608    3.681288   14.182912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749227    1.466555   14.198641    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029314    3.681397   14.206685    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334108    4.348848   16.397955    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032968    2.170559   16.340232    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735321    4.411175   16.266438    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472903    2.175396   16.283364    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736581    5.915617   14.191452    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020626    8.131562   14.191423    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302843    5.887022   14.218108    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583211    8.139923   14.182480    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591806    6.628093   16.273901    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300237    8.831359   16.295055    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027563    6.613944   16.307714    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303935    1.454606   14.194782    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587853    3.686658   14.179528    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182040    4.412709   16.255135    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612857    2.161023   16.299152    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163103    5.914052   14.186304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451747    8.134340   14.177284    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734525    8.852556   16.269194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449096    6.634347   16.293128    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165834    8.847934   16.252970    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332120    1.827472   19.635993    ( 0.0000,  0.0000,  0.0000)
  49 H      6.956039    2.924330   17.540116    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623622    2.518757   20.003425    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012084    4.626902   19.657886    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189138    4.509706   18.587155    ( 0.0000,  0.0000,  0.0000)
  53 H      0.733190    3.981621   19.653145    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376736    4.908044   18.529972    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733982    1.506007   20.277961    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650877    3.087625   20.307929    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366482    6.173638   19.672001    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359585    7.073533   18.569305    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102085    6.828151   20.120110    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022772    9.009317   19.662768    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189979    8.949043   18.578232    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805353    8.466865   19.697852    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374378    9.334991   18.525300    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663542    5.898201   20.074958    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604908    7.620790   20.085040    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547003    2.693897   19.588720    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029448    4.583620   19.577178    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360682    0.390378   19.532023    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170798    2.313427   20.664914    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496986    7.021117   19.568330    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036640    8.904701   19.572104    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319873    4.841913   19.532684    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107246    6.768867   20.463578    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:20:59  -7.27   +inf  -270.009858    2             
iter:   2  14:22:05  -8.55  -5.15  -270.009858    2             
iter:   3  14:23:12  -8.76  -5.22  -270.009854    2             

Converged after 3 iterations.

Dipole moment: (43.533771, -3.789451, 0.072097) |e|*Ang

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

Kinetic:       -611.477318
Potential:     +457.916830
External:        +0.000000
XC:            -127.148268
Entropy (-ST):   -0.520707
Local:          +10.959256
--------------------------
Free energy:   -270.270207
Extrapolated:  -270.009854

Fermi level: -2.26540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52739    0.23303
  0   296     -2.49438    0.22701
  0   297     -2.34853    0.17416
  0   298     -2.01683    0.01922

  1   295     -2.59990    0.24149
  1   296     -2.55142    0.23646
  1   297     -2.44684    0.21497
  1   298     -2.36624    0.18318



Forces in eV/Ang:
  0 Cu    0.00302   -0.00808    0.03311
  1 Cu   -0.00109   -0.00274    0.05197
  2 Cu    0.00512   -0.00060    0.04027
  3 Cu   -0.00212   -0.00059    0.03558
  4 Cu    0.01428   -0.00497   -0.02926
  5 Cu   -0.00359    0.00739    0.01696
  6 Cu   -0.02355   -0.02475   -0.04308
  7 Cu    0.00325   -0.02428   -0.05373
  8 Cu    0.00909   -0.00627   -0.00305
  9 Cu    0.00601   -0.00381   -0.00476
 10 Cu    0.01531   -0.00319   -0.00212
 11 Cu    0.00676   -0.00248    0.00076
 12 Cu    0.04013   -0.06885    0.07714
 13 Cu    0.02523   -0.01591    0.01281
 14 Cu    0.01119   -0.00895   -0.01067
 15 Cu    0.03018   -0.01280   -0.01624
 16 Cu   -0.00417    0.00303    0.05048
 17 Cu    0.00612   -0.00188    0.04072
 18 Cu    0.00495    0.00983    0.02863
 19 Cu   -0.01296    0.00119    0.04265
 20 Cu   -0.01050   -0.05600   -0.00063
 21 Cu    0.01273   -0.01609   -0.01410
 22 Cu   -0.01759    0.01162   -0.06342
 23 Cu    0.00494   -0.00529   -0.00139
 24 Cu    0.00239   -0.00898   -0.00729
 25 Cu    0.00268   -0.01762    0.01723
 26 Cu    0.00442   -0.00734   -0.00708
 27 Cu    0.00735   -0.01700   -0.00693
 28 Cu    0.00697   -0.02849   -0.01894
 29 Cu    0.01421   -0.02649   -0.00550
 30 Cu   -0.00665    0.00100    0.04924
 31 Cu    0.00347   -0.00053    0.03919
 32 Cu    0.00811   -0.00549   -0.07761
 33 Cu    0.01308   -0.02743   -0.09887
 34 Cu    0.00101   -0.00862   -0.01089
 35 Cu    0.00637    0.00047   -0.01094
 36 Cu    0.02692   -0.00276   -0.01651
 37 Cu    0.05648   -0.05509   -0.05019
 38 Cu    0.00198    0.00318    0.04366
 39 Cu    0.00871    0.00421    0.05040
 40 Cu   -0.00574   -0.01243   -0.06100
 41 Cu    0.01456   -0.02059   -0.07024
 42 Cu    0.00540   -0.00559   -0.03488
 43 Cu    0.00281   -0.00148   -0.00273
 44 Cu    0.00815   -0.00701   -0.00752
 45 Cu    0.01456   -0.01273   -0.01023
 46 Cu    0.00987   -0.00514   -0.00628
 47 Cu    0.01357   -0.01845   -0.01255
 48 H     0.04457    0.08074    0.13286
 49 H    -0.43409    0.44560   -0.46628
 50 H     0.08486    0.07177    0.12131
 51 H    -0.01856    0.02722    0.00199
 52 H    -0.00466    0.00271    0.01143
 53 H    -0.00773   -0.01745    0.03868
 54 H    -0.01961   -0.01083    0.01251
 55 H    -0.02901   -0.01450   -0.00907
 56 H    -0.00905   -0.02048    0.00385
 57 H     0.00692   -0.01440   -0.00052
 58 H    -0.00148   -0.00593    0.00893
 59 H    -0.00166   -0.00511    0.00815
 60 H    -0.01253   -0.02142   -0.00887
 61 H     0.00427   -0.00478    0.00873
 62 H     0.00897   -0.01027    0.00621
 63 H    -0.02306    0.01883    0.01360
 64 H    -0.00494   -0.00182    0.00661
 65 H    -0.00038    0.00210    0.00334
 66 O     0.07404    0.06835    0.12070
 67 O    -0.01230    0.01389    0.00721
 68 O     0.01506   -0.00713    0.00481
 69 O    -0.04297    0.02632    0.02650
 70 O     0.00598   -0.00723    0.00231
 71 O    -0.00835   -0.01815   -0.00222
 72 O    -0.00084    0.00250    0.01035
 73 O    -0.00026   -0.00421    0.00108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157813    1.466916   14.197894    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447613    3.681289   14.182917    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749229    1.466550   14.198641    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029310    3.681402   14.206675    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334089    4.348869   16.397938    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032996    2.170588   16.340244    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735313    4.411179   16.266443    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472908    2.175396   16.283357    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736576    5.915634   14.191465    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020632    8.131569   14.191416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302838    5.887041   14.218116    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583232    8.139935   14.182481    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591808    6.628097   16.273897    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300239    8.831362   16.295058    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027565    6.613976   16.307714    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303934    1.454601   14.194781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587853    3.686673   14.179535    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182041    4.412726   16.255145    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612837    2.161017   16.299136    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163105    5.914052   14.186295    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451742    8.134349   14.177289    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734532    8.852575   16.269177    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449091    6.634352   16.293142    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165850    8.847938   16.253007    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332340    1.827515   19.636357    ( 0.0000,  0.0000,  0.0000)
  49 H      6.956164    2.924334   17.540136    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623800    2.518749   20.003554    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012043    4.626966   19.657884    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189114    4.509571   18.587212    ( 0.0000,  0.0000,  0.0000)
  53 H      0.733381    3.981655   19.653181    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376676    4.908134   18.529944    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734012    1.505949   20.277930    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651084    3.087550   20.307848    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366444    6.173580   19.671955    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359521    7.073513   18.569299    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102037    6.828106   20.120064    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022690    9.009127   19.662697    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190016    8.948981   18.578274    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805343    8.466781   19.697871    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374259    9.335050   18.525378    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663500    5.898159   20.074939    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604857    7.620794   20.084975    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547057    2.693853   19.588633    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029418    4.583427   19.577225    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360682    0.390301   19.532099    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170852    2.313302   20.664973    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496961    7.021077   19.568318    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036599    8.904622   19.572121    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319929    4.841994   19.532676    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107195    6.768834   20.463506    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:25:58  -6.44   +inf  -270.010139    2             
iter:   2  14:27:04  -6.14  -4.09  -270.009963    2             
iter:   3  14:28:11  -7.08  -4.15  -270.009877    1             
iter:   4  14:29:17  -7.84  -5.14  -270.009881    2             

Converged after 4 iterations.

Dipole moment: (43.533451, -3.781429, 0.071769) |e|*Ang

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

Kinetic:       -611.431347
Potential:     +457.874937
External:        +0.000000
XC:            -127.152699
Entropy (-ST):   -0.520699
Local:          +10.959578
--------------------------
Free energy:   -270.270230
Extrapolated:  -270.009881

Fermi level: -2.26540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52737    0.23303
  0   296     -2.49439    0.22701
  0   297     -2.34855    0.17417
  0   298     -2.01685    0.01922

  1   295     -2.59991    0.24149
  1   296     -2.55142    0.23646
  1   297     -2.44691    0.21499
  1   298     -2.36627    0.18319



Forces in eV/Ang:
  0 Cu    0.00264   -0.00785    0.03366
  1 Cu   -0.00104   -0.00255    0.05266
  2 Cu    0.00510   -0.00038    0.04076
  3 Cu   -0.00253   -0.00045    0.03615
  4 Cu    0.01409   -0.00491   -0.02893
  5 Cu   -0.00396    0.00775    0.01712
  6 Cu   -0.02318   -0.02471   -0.04255
  7 Cu    0.00340   -0.02394   -0.05335
  8 Cu    0.00889   -0.00590   -0.00302
  9 Cu    0.00586   -0.00391   -0.00445
 10 Cu    0.01527   -0.00272   -0.00174
 11 Cu    0.00704   -0.00252    0.00136
 12 Cu    0.03993   -0.06918    0.07777
 13 Cu    0.02536   -0.01555    0.01390
 14 Cu    0.01173   -0.00944   -0.00957
 15 Cu    0.03004   -0.01243   -0.01502
 16 Cu   -0.00379    0.00278    0.05118
 17 Cu    0.00648   -0.00204    0.04122
 18 Cu    0.00463    0.00960    0.02922
 19 Cu   -0.01293    0.00105    0.04325
 20 Cu   -0.01020   -0.05605   -0.00025
 21 Cu    0.01287   -0.01641   -0.01354
 22 Cu   -0.01752    0.01122   -0.06295
 23 Cu    0.00503   -0.00578   -0.00103
 24 Cu    0.00259   -0.00897   -0.00693
 25 Cu    0.00281   -0.01802    0.01744
 26 Cu    0.00439   -0.00731   -0.00678
 27 Cu    0.00718   -0.01730   -0.00663
 28 Cu    0.00711   -0.02771   -0.01814
 29 Cu    0.01430   -0.02698   -0.00487
 30 Cu   -0.00625    0.00127    0.04988
 31 Cu    0.00383   -0.00039    0.03990
 32 Cu    0.00832   -0.00506   -0.07727
 33 Cu    0.01288   -0.02748   -0.09839
 34 Cu    0.00126   -0.00805   -0.01039
 35 Cu    0.00627    0.00025   -0.01046
 36 Cu    0.02657   -0.00346   -0.01597
 37 Cu    0.05651   -0.05504   -0.04923
 38 Cu    0.00191    0.00293    0.04416
 39 Cu    0.00833    0.00411    0.05078
 40 Cu   -0.00584   -0.01241   -0.06079
 41 Cu    0.01437   -0.02067   -0.06982
 42 Cu    0.00518   -0.00593   -0.03457
 43 Cu    0.00260   -0.00185   -0.00247
 44 Cu    0.00794   -0.00694   -0.00730
 45 Cu    0.01473   -0.01222   -0.00940
 46 Cu    0.00993   -0.00541   -0.00599
 47 Cu    0.01327   -0.01786   -0.01177
 48 H     0.04348    0.08199    0.13208
 49 H    -0.43419    0.44565   -0.46610
 50 H     0.08423    0.07144    0.12105
 51 H    -0.01773    0.02656    0.00206
 52 H    -0.00454    0.00253    0.01114
 53 H    -0.00879   -0.01828    0.03865
 54 H    -0.01942   -0.01103    0.01255
 55 H    -0.02938   -0.01469   -0.00933
 56 H    -0.00892   -0.02078    0.00459
 57 H     0.00677   -0.01405   -0.00034
 58 H    -0.00143   -0.00590    0.00893
 59 H    -0.00157   -0.00524    0.00818
 60 H    -0.01195   -0.02103   -0.00877
 61 H     0.00426   -0.00461    0.00831
 62 H     0.00877   -0.01027    0.00624
 63 H    -0.02308    0.01907    0.01366
 64 H    -0.00483   -0.00217    0.00658
 65 H    -0.00045    0.00194    0.00338
 66 O     0.07822    0.06618    0.11772
 67 O    -0.01273    0.01512    0.00779
 68 O     0.01577   -0.00676    0.00361
 69 O    -0.04409    0.03527    0.02683
 70 O     0.00640   -0.00733    0.00227
 71 O    -0.00941   -0.01655   -0.00224
 72 O    -0.00070    0.00284    0.00875
 73 O    -0.00030   -0.00439    0.00178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157814    1.466925   14.197918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447619    3.681291   14.182924    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749231    1.466544   14.198643    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029304    3.681407   14.206665    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334067    4.348894   16.397919    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033029    2.170625   16.340259    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735303    4.411184   16.266452    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472915    2.175397   16.283351    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736570    5.915653   14.191482    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020640    8.131578   14.191409    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302831    5.887064   14.218125    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583258    8.139951   14.182483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591811    6.628102   16.273892    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300242    8.831366   16.295062    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027569    6.614012   16.307715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303933    1.454595   14.194780    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587852    3.686690   14.179542    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182042    4.412745   16.255157    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612813    2.161012   16.299115    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163107    5.914052   14.186285    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451736    8.134359   14.177295    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734541    8.852599   16.269157    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449084    6.634358   16.293159    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165868    8.847943   16.253054    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332598    1.827588   19.636804    ( 0.0000,  0.0000,  0.0000)
  49 H      6.956321    2.924339   17.540162    ( 0.0000,  0.0000,  0.0000)
  50 H      6.624007    2.518736   20.003717    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011995    4.627042   19.657883    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189087    4.509402   18.587278    ( 0.0000,  0.0000,  0.0000)
  53 H      0.733612    3.981695   19.653226    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376603    4.908244   18.529910    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734031    1.505842   20.277873    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651364    3.087425   20.307763    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366396    6.173510   19.671899    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359442    7.073487   18.569292    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101979    6.828050   20.120007    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022594    9.008893   19.662610    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190062    8.948905   18.578327    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805326    8.466673   19.697896    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374112    9.335123   18.525478    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663449    5.898108   20.074917    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604792    7.620800   20.084895    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547157    2.693778   19.588531    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029382    4.583187   19.577287    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360686    0.390216   19.532182    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170916    2.313247   20.665042    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496926    7.021028   19.568300    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036545    8.904520   19.572135    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319998    4.842091   19.532664    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107133    6.768787   20.463419    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:31:59  -6.29   +inf  -270.010057    2             
iter:   2  14:33:05  -6.13  -4.08  -270.010104    2             
iter:   3  14:34:12  -7.05  -4.14  -270.009912    2             
iter:   4  14:35:18  -7.44  -5.01  -270.009910    2             

Converged after 4 iterations.

Dipole moment: (43.532599, -3.771892, 0.072016) |e|*Ang

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

Kinetic:       -611.453571
Potential:     +457.894573
External:        +0.000000
XC:            -127.150551
Entropy (-ST):   -0.520702
Local:          +10.959990
--------------------------
Free energy:   -270.270261
Extrapolated:  -270.009910

Fermi level: -2.26537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52735    0.23303
  0   296     -2.49436    0.22701
  0   297     -2.34851    0.17417
  0   298     -2.01681    0.01922

  1   295     -2.59987    0.24149
  1   296     -2.55139    0.23646
  1   297     -2.44683    0.21498
  1   298     -2.36622    0.18318



Forces in eV/Ang:
  0 Cu    0.00298   -0.00783    0.03323
  1 Cu   -0.00103   -0.00257    0.05216
  2 Cu    0.00507   -0.00037    0.04042
  3 Cu   -0.00221   -0.00041    0.03580
  4 Cu    0.01425   -0.00489   -0.02916
  5 Cu   -0.00370    0.00772    0.01709
  6 Cu   -0.02342   -0.02466   -0.04289
  7 Cu    0.00333   -0.02390   -0.05364
  8 Cu    0.00900   -0.00597   -0.00326
  9 Cu    0.00586   -0.00382   -0.00470
 10 Cu    0.01533   -0.00264   -0.00205
 11 Cu    0.00694   -0.00249    0.00107
 12 Cu    0.04048   -0.06900    0.07736
 13 Cu    0.02480   -0.01597    0.01277
 14 Cu    0.01142   -0.00912   -0.01039
 15 Cu    0.03003   -0.01240   -0.01574
 16 Cu   -0.00406    0.00277    0.05073
 17 Cu    0.00614   -0.00208    0.04089
 18 Cu    0.00490    0.00959    0.02882
 19 Cu   -0.01289    0.00102    0.04286
 20 Cu   -0.01036   -0.05608   -0.00048
 21 Cu    0.01281   -0.01640   -0.01384
 22 Cu   -0.01763    0.01126   -0.06322
 23 Cu    0.00500   -0.00585   -0.00135
 24 Cu    0.00248   -0.00896   -0.00718
 25 Cu    0.00283   -0.01815    0.01717
 26 Cu    0.00423   -0.00736   -0.00691
 27 Cu    0.00735   -0.01723   -0.00671
 28 Cu    0.00711   -0.02813   -0.01876
 29 Cu    0.01418   -0.02702   -0.00518
 30 Cu   -0.00656    0.00125    0.04939
 31 Cu    0.00351   -0.00035    0.03944
 32 Cu    0.00817   -0.00511   -0.07748
 33 Cu    0.01298   -0.02734   -0.09861
 34 Cu    0.00110   -0.00810   -0.01074
 35 Cu    0.00630    0.00028   -0.01083
 36 Cu    0.02662   -0.00333   -0.01636
 37 Cu    0.05698   -0.05484   -0.04993
 38 Cu    0.00192    0.00296    0.04390
 39 Cu    0.00865    0.00404    0.05054
 40 Cu   -0.00580   -0.01251   -0.06091
 41 Cu    0.01453   -0.02069   -0.07009
 42 Cu    0.00534   -0.00593   -0.03471
 43 Cu    0.00269   -0.00181   -0.00250
 44 Cu    0.00810   -0.00699   -0.00744
 45 Cu    0.01463   -0.01259   -0.00979
 46 Cu    0.00989   -0.00539   -0.00622
 47 Cu    0.01330   -0.01815   -0.01245
 48 H     0.04439    0.08096    0.13281
 49 H    -0.43404    0.44580   -0.46607
 50 H     0.08433    0.07124    0.12121
 51 H    -0.01752    0.02602    0.00211
 52 H    -0.00458    0.00196    0.01094
 53 H    -0.00882   -0.01814    0.03871
 54 H    -0.01941   -0.01083    0.01300
 55 H    -0.02754   -0.01147   -0.00786
 56 H    -0.01090   -0.01730    0.00323
 57 H     0.00674   -0.01400   -0.00031
 58 H    -0.00156   -0.00598    0.00874
 59 H    -0.00168   -0.00543    0.00805
 60 H    -0.01191   -0.02137   -0.00877
 61 H     0.00439   -0.00494    0.00757
 62 H     0.00906   -0.00994    0.00617
 63 H    -0.02337    0.01931    0.01351
 64 H    -0.00467   -0.00224    0.00655
 65 H    -0.00054    0.00157    0.00325
 66 O     0.08012    0.06630    0.12434
 67 O    -0.01275    0.01380    0.00689
 68 O     0.01587   -0.00607    0.00320
 69 O    -0.04203    0.03603    0.02482
 70 O     0.00511   -0.00754    0.00216
 71 O    -0.00816   -0.01919   -0.00239
 72 O    -0.00100    0.00201    0.01001
 73 O    -0.00010   -0.00527    0.00153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157816    1.466937   14.197944    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447625    3.681293   14.182932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749234    1.466539   14.198643    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029298    3.681414   14.206652    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334041    4.348924   16.397893    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033066    2.170669   16.340274    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735293    4.411190   16.266461    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472923    2.175399   16.283344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736564    5.915675   14.191502    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020649    8.131587   14.191400    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302824    5.887090   14.218136    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583287    8.139969   14.182486    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591814    6.628107   16.273886    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300245    8.831372   16.295067    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027573    6.614056   16.307717    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303931    1.454590   14.194778    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587852    3.686712   14.179549    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182041    4.412768   16.255172    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612784    2.161007   16.299087    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163110    5.914051   14.186274    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451730    8.134371   14.177304    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734553    8.852628   16.269135    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449076    6.634364   16.293180    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165890    8.847949   16.253109    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332903    1.827695   19.637356    ( 0.0000,  0.0000,  0.0000)
  49 H      6.956521    2.924346   17.540197    ( 0.0000,  0.0000,  0.0000)
  50 H      6.624249    2.518715   20.003921    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011940    4.627129   19.657883    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189055    4.509188   18.587353    ( 0.0000,  0.0000,  0.0000)
  53 H      0.733891    3.981744   19.653280    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376515    4.908381   18.529872    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734045    1.505686   20.277788    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651726    3.087249   20.307668    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366336    6.173428   19.671831    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359344    7.073456   18.569284    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101907    6.827980   20.119935    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022482    9.008605   19.662504    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190120    8.948812   18.578392    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805302    8.466538   19.697928    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373932    9.335212   18.525603    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663389    5.898046   20.074890    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604710    7.620807   20.084795    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547317    2.693666   19.588431    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029341    4.582885   19.577366    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360697    0.390123   19.532273    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170998    2.313282   20.665116    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496877    7.020967   19.568275    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036479    8.904384   19.572145    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320081    4.842206   19.532651    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107058    6.768719   20.463313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:38:08  -6.57   +inf  -270.010017    2             
iter:   2  14:39:15  -6.77  -4.37  -270.009948    2             
iter:   3  14:40:21  -7.66  -4.42  -270.009944    2             

Converged after 3 iterations.

Dipole moment: (43.530716, -3.759260, 0.072022) |e|*Ang

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

Kinetic:       -611.404001
Potential:     +457.849571
External:        +0.000000
XC:            -127.155770
Entropy (-ST):   -0.520710
Local:          +10.960612
--------------------------
Free energy:   -270.270299
Extrapolated:  -270.009944

Fermi level: -2.26540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52738    0.23303
  0   296     -2.49438    0.22701
  0   297     -2.34851    0.17415
  0   298     -2.01683    0.01922

  1   295     -2.59991    0.24149
  1   296     -2.55144    0.23646
  1   297     -2.44686    0.21498
  1   298     -2.36626    0.18319



Forces in eV/Ang:
  0 Cu    0.00312   -0.00906    0.03324
  1 Cu   -0.00131   -0.00306    0.05209
  2 Cu    0.00537   -0.00153    0.04049
  3 Cu   -0.00174   -0.00092    0.03572
  4 Cu    0.01430   -0.00512   -0.02926
  5 Cu   -0.00336    0.00643    0.01733
  6 Cu   -0.02379   -0.02491   -0.04296
  7 Cu    0.00301   -0.02516   -0.05373
  8 Cu    0.00935   -0.00712   -0.00280
  9 Cu    0.00576   -0.00418   -0.00446
 10 Cu    0.01489   -0.00363   -0.00166
 11 Cu    0.00668   -0.00278    0.00136
 12 Cu    0.04075   -0.06973    0.07839
 13 Cu    0.02430   -0.01706    0.01367
 14 Cu    0.01127   -0.00956   -0.00950
 15 Cu    0.02965   -0.01327   -0.01453
 16 Cu   -0.00451    0.00394    0.05034
 17 Cu    0.00600   -0.00156    0.04063
 18 Cu    0.00509    0.01072    0.02857
 19 Cu   -0.01325    0.00153    0.04261
 20 Cu   -0.01077   -0.05582   -0.00087
 21 Cu    0.01245   -0.01506   -0.01457
 22 Cu   -0.01775    0.01254   -0.06366
 23 Cu    0.00468   -0.00473   -0.00206
 24 Cu    0.00207   -0.00876   -0.00743
 25 Cu    0.00282   -0.01722    0.01664
 26 Cu    0.00447   -0.00712   -0.00687
 27 Cu    0.00780   -0.01611   -0.00686
 28 Cu    0.00750   -0.02732   -0.01840
 29 Cu    0.01381   -0.02650   -0.00521
 30 Cu   -0.00699    0.00010    0.04946
 31 Cu    0.00332   -0.00085    0.03929
 32 Cu    0.00815   -0.00630   -0.07721
 33 Cu    0.01328   -0.02765   -0.09823
 34 Cu    0.00119   -0.00903   -0.01025
 35 Cu    0.00662   -0.00023   -0.01051
 36 Cu    0.02675   -0.00418   -0.01585
 37 Cu    0.05768   -0.05581   -0.04849
 38 Cu    0.00217    0.00414    0.04357
 39 Cu    0.00915    0.00461    0.05031
 40 Cu   -0.00539   -0.01222   -0.06105
 41 Cu    0.01457   -0.02043   -0.07037
 42 Cu    0.00583   -0.00466   -0.03510
 43 Cu    0.00309   -0.00063   -0.00258
 44 Cu    0.00813   -0.00672   -0.00730
 45 Cu    0.01407   -0.01220   -0.00958
 46 Cu    0.00982   -0.00428   -0.00653
 47 Cu    0.01340   -0.01749   -0.01227
 48 H     0.04621    0.07888    0.13366
 49 H    -0.43382    0.44573   -0.46572
 50 H     0.08610    0.07143    0.12053
 51 H    -0.01639    0.02517    0.00222
 52 H    -0.00467    0.00105    0.01156
 53 H    -0.00952   -0.01930    0.03881
 54 H    -0.01938   -0.01071    0.01287
 55 H    -0.02342   -0.00361   -0.00447
 56 H    -0.01529   -0.00965    0.00006
 57 H     0.00643   -0.01374   -0.00020
 58 H    -0.00177   -0.00599    0.00849
 59 H    -0.00167   -0.00581    0.00788
 60 H    -0.01208   -0.02166   -0.00888
 61 H     0.00456   -0.00511    0.00628
 62 H     0.00966   -0.00902    0.00591
 63 H    -0.02382    0.01992    0.01259
 64 H    -0.00468   -0.00303    0.00640
 65 H    -0.00060    0.00089    0.00319
 66 O     0.08236    0.06859    0.12879
 67 O    -0.01310    0.01272    0.00624
 68 O     0.01625   -0.00592    0.00176
 69 O    -0.04014    0.03291    0.02277
 70 O     0.00413   -0.00803    0.00246
 71 O    -0.00709   -0.02097   -0.00249
 72 O    -0.00160    0.00116    0.00994
 73 O     0.00033   -0.00616    0.00171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157819    1.466948   14.197975    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447632    3.681295   14.182943    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749236    1.466530   14.198645    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029291    3.681422   14.206638    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334012    4.348959   16.397864    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033108    2.170717   16.340291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735280    4.411196   16.266476    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472932    2.175399   16.283338    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736555    5.915704   14.191524    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020659    8.131600   14.191388    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302816    5.887125   14.218147    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583324    8.139992   14.182490    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591819    6.628117   16.273878    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300251    8.831382   16.295073    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027576    6.614109   16.307720    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303930    1.454581   14.194775    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587851    3.686735   14.179556    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182039    4.412790   16.255192    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612753    2.161000   16.299055    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163114    5.914053   14.186260    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451722    8.134385   14.177315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734566    8.852663   16.269110    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449067    6.634375   16.293205    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165916    8.847959   16.253176    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333271    1.827834   19.638036    ( 0.0000,  0.0000,  0.0000)
  49 H      6.956776    2.924354   17.540244    ( 0.0000,  0.0000,  0.0000)
  50 H      6.624538    2.518685   20.004172    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011881    4.627226   19.657885    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189019    4.508918   18.587441    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734223    3.981798   19.653347    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376407    4.908549   18.529826    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734067    1.505498   20.277677    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652174    3.087038   20.307546    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366261    6.173332   19.671751    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359223    7.073418   18.569273    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101818    6.827892   20.119843    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022350    9.008253   19.662375    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190192    8.948698   18.578466    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805270    8.466374   19.697967    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373712    9.335321   18.525755    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663318    5.897968   20.074859    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604608    7.620814   20.084673    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547557    2.693517   19.588350    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029293    4.582505   19.577461    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360716    0.390022   19.532367    ( 0.0000,  0.0000,  0.0000)
  69 O      5.171111    2.313412   20.665188    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496807    7.020889   19.568244    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036403    8.904200   19.572150    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320180    4.842339   19.532637    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106969    6.768623   20.463184    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:43:01  -5.98   +inf  -270.010148    2             
iter:   2  14:44:07  -6.99  -4.37  -270.010017    2             
iter:   3  14:45:13  -6.95  -4.64  -270.009997    2             
iter:   4  14:46:20  -7.50  -4.70  -270.009976    2             

Converged after 4 iterations.

Dipole moment: (43.527273, -3.741251, 0.072067) |e|*Ang

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

Kinetic:       -611.477761
Potential:     +457.916075
External:        +0.000000
XC:            -127.148945
Entropy (-ST):   -0.520703
Local:          +10.961006
--------------------------
Free energy:   -270.270328
Extrapolated:  -270.009976

Fermi level: -2.26529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52726    0.23303
  0   296     -2.49428    0.22701
  0   297     -2.34841    0.17416
  0   298     -2.01672    0.01922

  1   295     -2.59978    0.24148
  1   296     -2.55132    0.23646
  1   297     -2.44675    0.21498
  1   298     -2.36613    0.18318



Forces in eV/Ang:
  0 Cu    0.00301   -0.00817    0.03342
  1 Cu   -0.00108   -0.00304    0.05216
  2 Cu    0.00512   -0.00069    0.04058
  3 Cu   -0.00215   -0.00087    0.03584
  4 Cu    0.01422   -0.00518   -0.02905
  5 Cu   -0.00369    0.00709    0.01729
  6 Cu   -0.02350   -0.02491   -0.04283
  7 Cu    0.00323   -0.02460   -0.05353
  8 Cu    0.00915   -0.00689   -0.00345
  9 Cu    0.00590   -0.00358   -0.00456
 10 Cu    0.01542   -0.00325   -0.00187
 11 Cu    0.00688   -0.00230    0.00153
 12 Cu    0.04090   -0.06852    0.07774
 13 Cu    0.02399   -0.01701    0.01253
 14 Cu    0.01155   -0.00826   -0.01005
 15 Cu    0.03031   -0.01274   -0.01551
 16 Cu   -0.00410    0.00313    0.05074
 17 Cu    0.00613   -0.00164    0.04103
 18 Cu    0.00489    0.00996    0.02887
 19 Cu   -0.01294    0.00148    0.04300
 20 Cu   -0.01039   -0.05579   -0.00021
 21 Cu    0.01270   -0.01559   -0.01365
 22 Cu   -0.01767    0.01204   -0.06317
 23 Cu    0.00512   -0.00529   -0.00122
 24 Cu    0.00233   -0.00914   -0.00680
 25 Cu    0.00280   -0.01757    0.01729
 26 Cu    0.00391   -0.00767   -0.00652
 27 Cu    0.00739   -0.01658   -0.00637
 28 Cu    0.00696   -0.02877   -0.01873
 29 Cu    0.01389   -0.02685   -0.00490
 30 Cu   -0.00665    0.00089    0.04952
 31 Cu    0.00349   -0.00080    0.03943
 32 Cu    0.00822   -0.00582   -0.07731
 33 Cu    0.01308   -0.02760   -0.09849
 34 Cu    0.00091   -0.00871   -0.01068
 35 Cu    0.00622    0.00033   -0.01084
 36 Cu    0.02658   -0.00288   -0.01608
 37 Cu    0.05731   -0.05516   -0.04985
 38 Cu    0.00197    0.00329    0.04394
 39 Cu    0.00867    0.00446    0.05070
 40 Cu   -0.00569   -0.01226   -0.06067
 41 Cu    0.01452   -0.02044   -0.06971
 42 Cu    0.00549   -0.00526   -0.03452
 43 Cu    0.00275   -0.00099   -0.00198
 44 Cu    0.00833   -0.00721   -0.00711
 45 Cu    0.01473   -0.01338   -0.00956
 46 Cu    0.01010   -0.00483   -0.00606
 47 Cu    0.01325   -0.01897   -0.01273
 48 H     0.04938    0.07291    0.13370
 49 H    -0.43388    0.44605   -0.46578
 50 H     0.08707    0.07143    0.11970
 51 H    -0.01602    0.02438    0.00218
 52 H    -0.00480    0.00092    0.01141
 53 H    -0.00982   -0.01900    0.03876
 54 H    -0.01910   -0.01062    0.01399
 55 H    -0.01686    0.00812    0.00135
 56 H    -0.02342    0.00195   -0.00482
 57 H     0.00656   -0.01359   -0.00008
 58 H    -0.00181   -0.00601    0.00785
 59 H    -0.00172   -0.00607    0.00780
 60 H    -0.01208   -0.02140   -0.00873
 61 H     0.00483   -0.00524    0.00453
 62 H     0.01097   -0.00703    0.00547
 63 H    -0.02391    0.02005    0.01115
 64 H    -0.00476   -0.00383    0.00597
 65 H    -0.00021   -0.00041    0.00350
 66 O     0.07828    0.07109    0.13212
 67 O    -0.01452    0.01421    0.00426
 68 O     0.01535   -0.00842    0.00399
 69 O    -0.03726    0.00815    0.02100
 70 O     0.00420   -0.00753    0.00234
 71 O    -0.00620   -0.01996   -0.00028
 72 O    -0.00128    0.00201    0.00983
 73 O    -0.00025   -0.00454    0.00209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157825    1.466958   14.198009    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447641    3.681298   14.182957    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749240    1.466519   14.198646    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029281    3.681432   14.206622    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333980    4.349003   16.397827    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033153    2.170771   16.340305    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735267    4.411209   16.266494    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472944    2.175399   16.283331    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736546    5.915738   14.191552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020672    8.131614   14.191377    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302806    5.887168   14.218161    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583366    8.140018   14.182498    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591825    6.628131   16.273871    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300257    8.831391   16.295082    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027578    6.614173   16.307726    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303927    1.454569   14.194768    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587851    3.686765   14.179560    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182033    4.412818   16.255218    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612715    2.160994   16.299011    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163120    5.914057   14.186247    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451715    8.134400   14.177329    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734584    8.852702   16.269082    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449057    6.634388   16.293237    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165946    8.847966   16.253254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.333729    1.827985   19.638876    ( 0.0000,  0.0000,  0.0000)
  49 H      6.957103    2.924365   17.540306    ( 0.0000,  0.0000,  0.0000)
  50 H      6.624886    2.518644   20.004479    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011822    4.627331   19.657890    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188977    4.508574   18.587544    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734619    3.981860   19.653427    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376278    4.908755   18.529778    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734131    1.505323   20.277557    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652694    3.086836   20.307367    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366167    6.173220   19.671655    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359073    7.073371   18.569254    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101708    6.827779   20.119728    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022194    9.007822   19.662219    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190284    8.948558   18.578545    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805235    8.466186   19.698013    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373445    9.335455   18.525932    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663233    5.897866   20.074819    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604482    7.620813   20.084525    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547876    2.693334   19.588308    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029232    4.582033   19.577568    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360744    0.389899   19.532474    ( 0.0000,  0.0000,  0.0000)
  69 O      5.171276    2.313553   20.665245    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496710    7.020794   19.568203    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036318    8.903963   19.572161    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320299    4.842497   19.532620    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106860    6.768500   20.463030    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:06  -6.39   +inf  -270.010030    2             
iter:   2  14:50:12  -7.45  -4.61  -270.009997    2             
iter:   3  14:51:19  -8.11  -4.64  -270.010000    2             

Converged after 3 iterations.

Dipole moment: (43.522275, -3.716723, 0.072074) |e|*Ang

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

Kinetic:       -611.318370
Potential:     +457.772731
External:        +0.000000
XC:            -127.165584
Entropy (-ST):   -0.520696
Local:          +10.961571
--------------------------
Free energy:   -270.270348
Extrapolated:  -270.010000

Fermi level: -2.26521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52717    0.23303
  0   296     -2.49421    0.22701
  0   297     -2.34838    0.17418
  0   298     -2.01663    0.01921

  1   295     -2.59971    0.24148
  1   296     -2.55122    0.23646
  1   297     -2.44672    0.21499
  1   298     -2.36609    0.18319



Forces in eV/Ang:
  0 Cu    0.00328   -0.00820    0.03333
  1 Cu   -0.00116   -0.00176    0.05253
  2 Cu    0.00523   -0.00063    0.04054
  3 Cu   -0.00178    0.00041    0.03609
  4 Cu    0.01446   -0.00442   -0.02919
  5 Cu   -0.00354    0.00834    0.01747
  6 Cu   -0.02367   -0.02421   -0.04276
  7 Cu    0.00322   -0.02335   -0.05379
  8 Cu    0.00916   -0.00515   -0.00305
  9 Cu    0.00535   -0.00456   -0.00464
 10 Cu    0.01474   -0.00125   -0.00182
 11 Cu    0.00710   -0.00322    0.00129
 12 Cu    0.04167   -0.07080    0.07815
 13 Cu    0.02356   -0.01641    0.01307
 14 Cu    0.01133   -0.01097   -0.00969
 15 Cu    0.02888   -0.01178   -0.01422
 16 Cu   -0.00457    0.00300    0.05098
 17 Cu    0.00586   -0.00286    0.04077
 18 Cu    0.00531    0.00986    0.02892
 19 Cu   -0.01313    0.00020    0.04283
 20 Cu   -0.01060   -0.05650   -0.00105
 21 Cu    0.01267   -0.01693   -0.01443
 22 Cu   -0.01795    0.01066   -0.06343
 23 Cu    0.00474   -0.00721   -0.00247
 24 Cu    0.00228   -0.00844   -0.00777
 25 Cu    0.00322   -0.01954    0.01589
 26 Cu    0.00417   -0.00681   -0.00686
 27 Cu    0.00797   -0.01737   -0.00684
 28 Cu    0.00810   -0.02573   -0.01826
 29 Cu    0.01392   -0.02821   -0.00512
 30 Cu   -0.00701    0.00097    0.04966
 31 Cu    0.00320    0.00047    0.03981
 32 Cu    0.00805   -0.00434   -0.07693
 33 Cu    0.01299   -0.02689   -0.09760
 34 Cu    0.00158   -0.00655   -0.01031
 35 Cu    0.00663   -0.00096   -0.01050
 36 Cu    0.02616   -0.00637   -0.01623
 37 Cu    0.05899   -0.05463   -0.04848
 38 Cu    0.00202    0.00326    0.04396
 39 Cu    0.00911    0.00335    0.05036
 40 Cu   -0.00554   -0.01293   -0.06113
 41 Cu    0.01463   -0.02115   -0.07051
 42 Cu    0.00576   -0.00652   -0.03497
 43 Cu    0.00275   -0.00277   -0.00256
 44 Cu    0.00792   -0.00632   -0.00750
 45 Cu    0.01386   -0.01100   -0.00919
 46 Cu    0.00957   -0.00545   -0.00689
 47 Cu    0.01285   -0.01580   -0.01258
 48 H     0.05274    0.06877    0.13521
 49 H    -0.43343    0.44615   -0.46553
 50 H     0.09142    0.07222    0.11807
 51 H    -0.01472    0.02289    0.00227
 52 H    -0.00497   -0.00061    0.01236
 53 H    -0.01133   -0.02147    0.03895
 54 H    -0.01912   -0.01073    0.01327
 55 H    -0.00976    0.02024    0.00699
 56 H    -0.03062    0.01391   -0.01050
 57 H     0.00594   -0.01325    0.00015
 58 H    -0.00220   -0.00616    0.00762
 59 H    -0.00155   -0.00670    0.00755
 60 H    -0.01222   -0.02180   -0.00875
 61 H     0.00513   -0.00549    0.00319
 62 H     0.01214   -0.00510    0.00512
 63 H    -0.02456    0.02111    0.00894
 64 H    -0.00482   -0.00530    0.00561
 65 H    -0.00014   -0.00159    0.00358
 66 O     0.07745    0.08073    0.14085
 67 O    -0.01468    0.01050    0.00323
 68 O     0.01505   -0.00998    0.00418
 69 O    -0.03312   -0.01373    0.01723
 70 O     0.00239   -0.00887    0.00380
 71 O    -0.00444   -0.02413    0.00057
 72 O    -0.00241    0.00105    0.00951
 73 O     0.00039   -0.00482    0.00224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157833    1.466976   14.198046    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447647    3.681298   14.182975    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749241    1.466515   14.198646    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029272    3.681442   14.206602    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333949    4.349048   16.397782    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033199    2.170835   16.340317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735251    4.411215   16.266518    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472952    2.175403   16.283330    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736535    5.915770   14.191581    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020686    8.131633   14.191361    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302796    5.887210   14.218169    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583415    8.140053   14.182508    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591835    6.628145   16.273862    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300269    8.831416   16.295095    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027581    6.614241   16.307735    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303925    1.454565   14.194759    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587851    3.686795   14.179562    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182022    4.412833   16.255252    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612679    2.160993   16.298958    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163126    5.914053   14.186232    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451706    8.134420   14.177347    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734602    8.852756   16.269055    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449044    6.634401   16.293275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165980    8.847986   16.253347    ( 0.0000,  0.0000,  0.0000)
  48 H      0.334308    1.828128   19.639911    ( 0.0000,  0.0000,  0.0000)
  49 H      6.957524    2.924379   17.540389    ( 0.0000,  0.0000,  0.0000)
  50 H      6.625325    2.518594   20.004841    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011771    4.627434   19.657901    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188929    4.508134   18.587670    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735081    3.981919   19.653524    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376123    4.909007   18.529722    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734284    1.505228   20.277453    ( 0.0000,  0.0000,  0.0000)
  56 H      4.653262    3.086710   20.307086    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366048    6.173093   19.671542    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358887    7.073313   18.569227    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101575    6.827634   20.119580    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022011    9.007300   19.662030    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190403    8.948390   18.578621    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805201    8.465980   19.698064    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373120    9.335619   18.526126    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663133    5.897729   20.074768    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604328    7.620798   20.084347    ( 0.0000,  0.0000,  0.0000)
  66 O      7.548281    2.693164   19.588359    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029154    4.581432   19.577685    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360781    0.389744   19.532594    ( 0.0000,  0.0000,  0.0000)
  69 O      5.171529    2.313591   20.665260    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496571    7.020671   19.568160    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036232    8.903640   19.572182    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320435    4.842679   19.532598    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106729    6.768342   20.462845    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:21  -5.82   +inf  -270.010216    2             
iter:   2  14:57:27  -6.14  -4.08  -270.010211    2             
iter:   3  14:58:33  -7.05  -4.08  -270.010030    2             
iter:   4  14:59:39  -6.78  -4.55  -270.010020    2             
iter:   5  15:00:46  -7.61  -4.84  -270.010009    2             

Converged after 5 iterations.

Dipole moment: (43.515592, -3.686869, 0.072349) |e|*Ang

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

Kinetic:       -611.413971
Potential:     +457.859500
External:        +0.000000
XC:            -127.156337
Entropy (-ST):   -0.520705
Local:          +10.961152
--------------------------
Free energy:   -270.270361
Extrapolated:  -270.010009

Fermi level: -2.26511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52708    0.23303
  0   296     -2.49411    0.22701
  0   297     -2.34825    0.17416
  0   298     -2.01652    0.01921

  1   295     -2.59960    0.24148
  1   296     -2.55114    0.23646
  1   297     -2.44658    0.21498
  1   298     -2.36596    0.18318



Forces in eV/Ang:
  0 Cu    0.00336   -0.00843    0.03303
  1 Cu   -0.00114   -0.00260    0.05206
  2 Cu    0.00518   -0.00092    0.04023
  3 Cu   -0.00172   -0.00040    0.03559
  4 Cu    0.01447   -0.00485   -0.02916
  5 Cu   -0.00342    0.00736    0.01747
  6 Cu   -0.02382   -0.02464   -0.04296
  7 Cu    0.00319   -0.02428   -0.05387
  8 Cu    0.00928   -0.00634   -0.00323
  9 Cu    0.00552   -0.00389   -0.00431
 10 Cu    0.01503   -0.00247   -0.00172
 11 Cu    0.00687   -0.00257    0.00170
 12 Cu    0.04151   -0.06956    0.07825
 13 Cu    0.02350   -0.01729    0.01290
 14 Cu    0.01145   -0.00890   -0.01010
 15 Cu    0.02986   -0.01242   -0.01524
 16 Cu   -0.00456    0.00335    0.05036
 17 Cu    0.00576   -0.00206    0.04043
 18 Cu    0.00531    0.01014    0.02851
 19 Cu   -0.01304    0.00102    0.04256
 20 Cu   -0.01067   -0.05604   -0.00064
 21 Cu    0.01257   -0.01581   -0.01413
 22 Cu   -0.01802    0.01171   -0.06328
 23 Cu    0.00484   -0.00592   -0.00175
 24 Cu    0.00221   -0.00900   -0.00699
 25 Cu    0.00305   -0.01824    0.01680
 26 Cu    0.00390   -0.00759   -0.00624
 27 Cu    0.00786   -0.01654   -0.00661
 28 Cu    0.00750   -0.02771   -0.01834
 29 Cu    0.01369   -0.02737   -0.00489
 30 Cu   -0.00703    0.00068    0.04930
 31 Cu    0.00312   -0.00034    0.03919
 32 Cu    0.00798   -0.00535   -0.07714
 33 Cu    0.01314   -0.02736   -0.09785
 34 Cu    0.00120   -0.00785   -0.01039
 35 Cu    0.00660   -0.00027   -0.01057
 36 Cu    0.02650   -0.00401   -0.01645
 37 Cu    0.05808   -0.05500   -0.04934
 38 Cu    0.00200    0.00351    0.04350
 39 Cu    0.00912    0.00410    0.05016
 40 Cu   -0.00555   -0.01249   -0.06080
 41 Cu    0.01474   -0.02073   -0.07004
 42 Cu    0.00593   -0.00560   -0.03461
 43 Cu    0.00287   -0.00138   -0.00163
 44 Cu    0.00826   -0.00703   -0.00689
 45 Cu    0.01434   -0.01275   -0.00912
 46 Cu    0.00986   -0.00488   -0.00648
 47 Cu    0.01300   -0.01816   -0.01327
 48 H     0.05463    0.06184    0.13275
 49 H    -0.43380    0.44632   -0.46558
 50 H     0.09127    0.07203    0.11624
 51 H    -0.01511    0.02168    0.00211
 52 H    -0.00506    0.00026    0.01138
 53 H    -0.01289   -0.02122    0.03868
 54 H    -0.01828   -0.01112    0.01463
 55 H    -0.00519    0.02680    0.01153
 56 H    -0.03736    0.02012   -0.01286
 57 H     0.00631   -0.01272    0.00062
 58 H    -0.00178   -0.00588    0.00697
 59 H    -0.00135   -0.00674    0.00781
 60 H    -0.01088   -0.02024   -0.00821
 61 H     0.00517   -0.00516    0.00206
 62 H     0.01353   -0.00264    0.00468
 63 H    -0.02403    0.02069    0.00650
 64 H    -0.00482   -0.00622    0.00502
 65 H     0.00058   -0.00318    0.00444
 66 O     0.06473    0.08601    0.13438
 67 O    -0.01519    0.01604    0.00243
 68 O     0.01260   -0.01617    0.01120
 69 O    -0.03367   -0.05390    0.01845
 70 O     0.00530   -0.00740    0.00425
 71 O    -0.00668   -0.01667    0.00394
 72 O    -0.00113    0.00408    0.00718
 73 O    -0.00149    0.00078    0.00399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157845    1.466994   14.198086    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447652    3.681298   14.183000    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749241    1.466513   14.198647    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029260    3.681454   14.206581    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333919    4.349098   16.397729    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033244    2.170904   16.340323    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735233    4.411224   16.266547    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472962    2.175409   16.283327    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736521    5.915804   14.191615    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020702    8.131654   14.191345    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302787    5.887261   14.218177    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583473    8.140093   14.182525    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591849    6.628164   16.273851    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300285    8.831447   16.295112    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027582    6.614320   16.307749    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303923    1.454561   14.194745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587853    3.686829   14.179559    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182005    4.412848   16.255292    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612641    2.160994   16.298887    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163136    5.914049   14.186221    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451698    8.134440   14.177371    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734624    8.852818   16.269029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449028    6.634416   16.293321    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166018    8.848007   16.253451    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335037    1.828219   19.641159    ( 0.0000,  0.0000,  0.0000)
  49 H      6.958053    2.924405   17.540490    ( 0.0000,  0.0000,  0.0000)
  50 H      6.625865    2.518535   20.005257    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011730    4.627527   19.657917    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188876    4.507586   18.587815    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735604    3.981974   19.653638    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375946    4.909306   18.529666    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734572    1.505268   20.277389    ( 0.0000,  0.0000,  0.0000)
  56 H      4.653846    3.086710   20.306665    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365903    6.172954   19.671414    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358662    7.073246   18.569183    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101415    6.827451   20.119398    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021805    9.006684   19.661808    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190553    8.948193   18.578688    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805176    8.465773   19.698120    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372737    9.335813   18.526320    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663014    5.897543   20.074701    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604147    7.620756   20.084144    ( 0.0000,  0.0000,  0.0000)
  66 O      7.548704    2.693045   19.588482    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029056    4.580714   19.577809    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360814    0.389513   19.532772    ( 0.0000,  0.0000,  0.0000)
  69 O      5.171882    2.313254   20.665229    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496402    7.020527   19.568117    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036132    8.903268   19.572239    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320598    4.842908   19.532557    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106564    6.768179   20.462638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:31  -6.03   +inf  -270.010128    2             
iter:   2  15:03:37  -6.70  -4.32  -270.010133    2             
iter:   3  15:04:44  -7.53  -4.35  -270.010069    2             

Converged after 3 iterations.

Dipole moment: (43.508961, -3.653340, 0.071846) |e|*Ang

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

Kinetic:       -611.434861
Potential:     +457.878362
External:        +0.000000
XC:            -127.154110
Entropy (-ST):   -0.520686
Local:          +10.960884
--------------------------
Free energy:   -270.270412
Extrapolated:  -270.010069

Fermi level: -2.26514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52711    0.23303
  0   296     -2.49415    0.22701
  0   297     -2.34829    0.17417
  0   298     -2.01660    0.01922

  1   295     -2.59959    0.24148
  1   296     -2.55118    0.23646
  1   297     -2.44662    0.21499
  1   298     -2.36600    0.18319



Forces in eV/Ang:
  0 Cu    0.00196   -0.00745    0.03442
  1 Cu   -0.00094   -0.00333    0.05282
  2 Cu    0.00508    0.00012    0.04175
  3 Cu   -0.00341   -0.00118    0.03707
  4 Cu    0.01336   -0.00561   -0.02877
  5 Cu   -0.00493    0.00751    0.01675
  6 Cu   -0.02225   -0.02506   -0.04232
  7 Cu    0.00341   -0.02400   -0.05326
  8 Cu    0.00842   -0.00687   -0.00531
  9 Cu    0.00576   -0.00346   -0.00574
 10 Cu    0.01603   -0.00259   -0.00235
 11 Cu    0.00789   -0.00220    0.00216
 12 Cu    0.04238   -0.06845    0.07833
 13 Cu    0.02200   -0.01797    0.01132
 14 Cu    0.01254   -0.00847   -0.00995
 15 Cu    0.03015   -0.01196   -0.01382
 16 Cu   -0.00290    0.00245    0.05198
 17 Cu    0.00722   -0.00146    0.04253
 18 Cu    0.00373    0.00931    0.02990
 19 Cu   -0.01288    0.00179    0.04423
 20 Cu   -0.00912   -0.05542    0.00031
 21 Cu    0.01307   -0.01587   -0.01251
 22 Cu   -0.01703    0.01158   -0.06308
 23 Cu    0.00603   -0.00627   -0.00188
 24 Cu    0.00279   -0.00901   -0.00687
 25 Cu    0.00297   -0.01878    0.01663
 26 Cu    0.00279   -0.00765   -0.00739
 27 Cu    0.00645   -0.01718   -0.00549
 28 Cu    0.00669   -0.02835   -0.01863
 29 Cu    0.01402   -0.02813   -0.00449
 30 Cu   -0.00552    0.00173    0.05038
 31 Cu    0.00461   -0.00107    0.04071
 32 Cu    0.00932   -0.00536   -0.07734
 33 Cu    0.01270   -0.02789   -0.09901
 34 Cu    0.00106   -0.00782   -0.01088
 35 Cu    0.00519   -0.00015   -0.01151
 36 Cu    0.02525   -0.00466   -0.01473
 37 Cu    0.05875   -0.05435   -0.04892
 38 Cu    0.00192    0.00248    0.04546
 39 Cu    0.00755    0.00468    0.05190
 40 Cu   -0.00586   -0.01193   -0.06102
 41 Cu    0.01358   -0.02022   -0.06942
 42 Cu    0.00445   -0.00566   -0.03458
 43 Cu    0.00200   -0.00134   -0.00288
 44 Cu    0.00840   -0.00703   -0.00841
 45 Cu    0.01527   -0.01346   -0.00819
 46 Cu    0.01086   -0.00516   -0.00591
 47 Cu    0.01249   -0.01828   -0.01323
 48 H     0.05649    0.06337    0.13819
 49 H    -0.43288    0.44727   -0.46520
 50 H     0.09369    0.07185    0.11753
 51 H    -0.01683    0.01987    0.00228
 52 H    -0.00535   -0.00309    0.01084
 53 H    -0.01272   -0.02188    0.03925
 54 H    -0.01868   -0.01016    0.01401
 55 H    -0.00617    0.01839    0.00855
 56 H    -0.03154    0.01290   -0.01239
 57 H     0.00564   -0.01301    0.00067
 58 H    -0.00275   -0.00652    0.00759
 59 H    -0.00141   -0.00744    0.00703
 60 H    -0.01040   -0.02275   -0.00810
 61 H     0.00541   -0.00688    0.00377
 62 H     0.01333   -0.00339    0.00523
 63 H    -0.02553    0.02147    0.00727
 64 H    -0.00398   -0.00555    0.00532
 65 H    -0.00038   -0.00327    0.00355
 66 O     0.06829    0.09913    0.16437
 67 O    -0.01369    0.00077    0.00151
 68 O     0.01037   -0.01428    0.01064
 69 O    -0.02222   -0.06789    0.00761
 70 O    -0.00123   -0.01086    0.00401
 71 O    -0.00384   -0.03337    0.00049
 72 O    -0.00165    0.00249    0.01018
 73 O    -0.00072   -0.00394    0.00164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157856    1.467010   14.198112    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447658    3.681301   14.183024    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749246    1.466510   14.198642    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029254    3.681471   14.206560    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333895    4.349164   16.397663    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033278    2.170974   16.340307    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735222    4.411241   16.266582    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472976    2.175419   16.283335    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736515    5.915839   14.191654    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020724    8.131677   14.191331    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302777    5.887316   14.218184    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583530    8.140138   14.182541    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591857    6.628183   16.273848    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300300    8.831480   16.295135    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027584    6.614404   16.307773    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303919    1.454559   14.194719    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587847    3.686869   14.179540    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181971    4.412855   16.255354    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612600    2.161008   16.298797    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163142    5.914044   14.186206    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451691    8.134460   14.177393    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734658    8.852883   16.269015    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449017    6.634431   16.293384    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166057    8.848028   16.253567    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335951    1.828255   19.642691    ( 0.0000,  0.0000,  0.0000)
  49 H      6.958740    2.924440   17.540630    ( 0.0000,  0.0000,  0.0000)
  50 H      6.626533    2.518462   20.005741    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011692    4.627587   19.657944    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188818    4.506883   18.587978    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736197    3.982022   19.653773    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375739    4.909668   18.529607    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735022    1.505408   20.277343    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654498    3.086811   20.306073    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365721    6.172802   19.671270    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358384    7.073163   18.569125    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101224    6.827217   20.119165    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021577    9.005942   19.661550    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190744    8.947953   18.578757    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805160    8.465563   19.698183    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372281    9.336043   18.526518    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662880    5.897305   20.074617    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603928    7.620679   20.083905    ( 0.0000,  0.0000,  0.0000)
  66 O      7.549167    2.693085   19.588914    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028949    4.579742   19.577932    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360828    0.389207   19.533012    ( 0.0000,  0.0000,  0.0000)
  69 O      5.172447    2.312363   20.665053    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496146    7.020333   19.568072    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036038    8.902714   19.572314    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320788    4.843177   19.532515    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106362    6.767973   20.462388    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:09:46  -5.32   +inf  -270.010476    2             
iter:   2  15:10:52  -6.39  -4.11  -270.010272    2             
iter:   3  15:11:58  -6.66  -4.32  -270.010134    2             
iter:   4  15:13:04  -6.29  -4.40  -270.010092    2             
iter:   5  15:14:11  -6.76  -4.74  -270.010098    2             
iter:   6  15:15:17  -7.46  -4.79  -270.010108    2             

Converged after 6 iterations.

Dipole moment: (43.502055, -3.601552, 0.071534) |e|*Ang

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

Kinetic:       -611.473055
Potential:     +457.912107
External:        +0.000000
XC:            -127.149584
Entropy (-ST):   -0.520684
Local:          +10.960767
--------------------------
Free energy:   -270.270449
Extrapolated:  -270.010108

Fermi level: -2.26534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52726    0.23302
  0   296     -2.49436    0.22702
  0   297     -2.34847    0.17416
  0   298     -2.01677    0.01922

  1   295     -2.59981    0.24148
  1   296     -2.55141    0.23647
  1   297     -2.44683    0.21499
  1   298     -2.36619    0.18318



Forces in eV/Ang:
  0 Cu    0.00248   -0.00785    0.03464
  1 Cu   -0.00110   -0.00271    0.05262
  2 Cu    0.00528   -0.00018    0.04210
  3 Cu   -0.00275   -0.00044    0.03759
  4 Cu    0.01326   -0.00490   -0.02852
  5 Cu   -0.00460    0.00773    0.01725
  6 Cu   -0.02261   -0.02438   -0.04228
  7 Cu    0.00301   -0.02384   -0.05311
  8 Cu    0.00889   -0.00666   -0.00415
  9 Cu    0.00612   -0.00329   -0.00478
 10 Cu    0.01546   -0.00237   -0.00147
 11 Cu    0.00713   -0.00195    0.00245
 12 Cu    0.04167   -0.06975    0.08030
 13 Cu    0.02301   -0.01707    0.01357
 14 Cu    0.01207   -0.00846   -0.00826
 15 Cu    0.02982   -0.01210   -0.01215
 16 Cu   -0.00363    0.00290    0.05186
 17 Cu    0.00670   -0.00222    0.04270
 18 Cu    0.00422    0.00977    0.02995
 19 Cu   -0.01309    0.00098    0.04398
 20 Cu   -0.00961   -0.05614    0.00013
 21 Cu    0.01262   -0.01587   -0.01269
 22 Cu   -0.01727    0.01146   -0.06326
 23 Cu    0.00543   -0.00660   -0.00133
 24 Cu    0.00243   -0.00881   -0.00630
 25 Cu    0.00275   -0.01865    0.01655
 26 Cu    0.00345   -0.00748   -0.00638
 27 Cu    0.00728   -0.01680   -0.00466
 28 Cu    0.00717   -0.02720   -0.01734
 29 Cu    0.01320   -0.02810   -0.00344
 30 Cu   -0.00630    0.00128    0.05019
 31 Cu    0.00412   -0.00027    0.04105
 32 Cu    0.00942   -0.00522   -0.07674
 33 Cu    0.01317   -0.02737   -0.09860
 34 Cu    0.00121   -0.00760   -0.00986
 35 Cu    0.00561   -0.00028   -0.01076
 36 Cu    0.02597   -0.00469   -0.01369
 37 Cu    0.05831   -0.05510   -0.04627
 38 Cu    0.00216    0.00290    0.04585
 39 Cu    0.00832    0.00391    0.05201
 40 Cu   -0.00548   -0.01244   -0.06058
 41 Cu    0.01364   -0.02100   -0.06932
 42 Cu    0.00513   -0.00583   -0.03454
 43 Cu    0.00275   -0.00145   -0.00216
 44 Cu    0.00836   -0.00687   -0.00727
 45 Cu    0.01467   -0.01269   -0.00702
 46 Cu    0.01086   -0.00527   -0.00510
 47 Cu    0.01287   -0.01753   -0.01146
 48 H     0.04570    0.07163    0.12571
 49 H    -0.43393    0.44702   -0.46454
 50 H     0.08626    0.07078    0.11495
 51 H    -0.01785    0.01773    0.00212
 52 H    -0.00476    0.00088    0.00821
 53 H    -0.01753   -0.02205    0.03831
 54 H    -0.01658   -0.01268    0.01430
 55 H    -0.02342   -0.00825   -0.00353
 56 H    -0.01819   -0.01393    0.00561
 57 H     0.00649   -0.01184    0.00191
 58 H    -0.00079   -0.00568    0.00831
 59 H    -0.00078   -0.00706    0.00862
 60 H    -0.00604   -0.01753   -0.00716
 61 H     0.00391   -0.00531    0.00579
 62 H     0.01097   -0.00490    0.00541
 63 H    -0.02309    0.02047    0.00819
 64 H    -0.00315   -0.00598    0.00551
 65 H    -0.00008   -0.00380    0.00462
 66 O     0.07297    0.07499    0.11404
 67 O    -0.00887    0.02361    0.00597
 68 O     0.01485   -0.01516    0.00985
 69 O    -0.04851    0.01945    0.02617
 70 O     0.00948   -0.00477    0.00206
 71 O    -0.01454   -0.00556   -0.00225
 72 O    -0.00013    0.00592    0.00329
 73 O    -0.00344    0.00387    0.00695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157872    1.467022   14.198127    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447667    3.681309   14.183055    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749253    1.466509   14.198639    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029248    3.681499   14.206542    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333876    4.349230   16.397606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033305    2.171052   16.340283    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735217    4.411268   16.266644    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472994    2.175430   16.283372    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736513    5.915870   14.191707    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020751    8.131704   14.191324    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302765    5.887378   14.218188    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583594    8.140190   14.182568    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591866    6.628206   16.273862    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300317    8.831528   16.295175    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027581    6.614493   16.307822    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303916    1.454559   14.194687    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587834    3.686916   14.179503    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181922    4.412850   16.255458    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612559    2.161024   16.298701    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163151    5.914035   14.186194    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451689    8.134478   14.177424    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734704    8.852957   16.269028    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449014    6.634442   16.293477    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166102    8.848053   16.253716    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336994    1.828313   19.644482    ( 0.0000,  0.0000,  0.0000)
  49 H      6.959595    2.924534   17.540782    ( 0.0000,  0.0000,  0.0000)
  50 H      6.627296    2.518369   20.006302    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011651    4.627576   19.657986    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188763    4.506009   18.588141    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736823    3.982055   19.653928    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375516    4.910084   18.529547    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735515    1.505408   20.277182    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655378    3.086770   20.305428    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365501    6.172647   19.671120    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358057    7.073068   18.569055    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100997    6.826918   20.118880    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021369    9.005094   19.661256    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190976    8.947677   18.578852    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805129    8.465339   19.698259    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371762    9.336303   18.526723    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662737    5.896991   20.074515    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603660    7.620550   20.083635    ( 0.0000,  0.0000,  0.0000)
  66 O      7.549734    2.693101   19.589255    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028885    4.578663   19.578100    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360866    0.388792   19.533322    ( 0.0000,  0.0000,  0.0000)
  69 O      5.173027    2.311623   20.664863    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495884    7.020138   19.568004    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035844    8.902211   19.572385    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321028    4.843536   19.532402    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106085    6.767793   20.462135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:17:02  -5.14   +inf  -270.010954    2             
iter:   2  15:18:09  -5.73  -3.80  -270.010669    2             
iter:   3  15:19:15  -6.32  -3.97  -270.010180    2             
iter:   4  15:20:21  -5.61  -4.28  -270.010106    2             
iter:   5  15:21:27  -6.97  -4.63  -270.010078    2             
iter:   6  15:22:34  -7.52  -4.66  -270.010076    2             

Converged after 6 iterations.

Dipole moment: (43.493527, -3.557590, 0.071234) |e|*Ang

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

Kinetic:       -611.500883
Potential:     +457.935523
External:        +0.000000
XC:            -127.145643
Entropy (-ST):   -0.520680
Local:          +10.961268
--------------------------
Free energy:   -270.270416
Extrapolated:  -270.010076

Fermi level: -2.26535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52727    0.23302
  0   296     -2.49438    0.22702
  0   297     -2.34847    0.17415
  0   298     -2.01676    0.01921

  1   295     -2.59980    0.24148
  1   296     -2.55141    0.23647
  1   297     -2.44690    0.21501
  1   298     -2.36620    0.18319



Forces in eV/Ang:
  0 Cu    0.00433   -0.00878    0.03528
  1 Cu   -0.00096   -0.00244    0.05363
  2 Cu    0.00512   -0.00099    0.04264
  3 Cu   -0.00102   -0.00019    0.03828
  4 Cu    0.01448   -0.00478   -0.02844
  5 Cu   -0.00329    0.00734    0.01868
  6 Cu   -0.02399   -0.02448   -0.04272
  7 Cu    0.00302   -0.02432   -0.05352
  8 Cu    0.00942   -0.00691   -0.00264
  9 Cu    0.00511   -0.00369   -0.00389
 10 Cu    0.01413   -0.00255   -0.00144
 11 Cu    0.00673   -0.00252    0.00200
 12 Cu    0.04238   -0.07093    0.08118
 13 Cu    0.02292   -0.01785    0.01457
 14 Cu    0.01097   -0.00892   -0.00777
 15 Cu    0.02807   -0.01273   -0.01194
 16 Cu   -0.00540    0.00362    0.05214
 17 Cu    0.00480   -0.00233    0.04263
 18 Cu    0.00619    0.01048    0.03040
 19 Cu   -0.01301    0.00073    0.04435
 20 Cu   -0.01079   -0.05602   -0.00007
 21 Cu    0.01242   -0.01548   -0.01383
 22 Cu   -0.01841    0.01190   -0.06286
 23 Cu    0.00412   -0.00603   -0.00198
 24 Cu    0.00203   -0.00875   -0.00696
 25 Cu    0.00359   -0.01806    0.01609
 26 Cu    0.00417   -0.00746   -0.00539
 27 Cu    0.00919   -0.01554   -0.00585
 28 Cu    0.00916   -0.02597   -0.01706
 29 Cu    0.01284   -0.02816   -0.00386
 30 Cu   -0.00797    0.00041    0.05113
 31 Cu    0.00219   -0.00003    0.04157
 32 Cu    0.00804   -0.00549   -0.07573
 33 Cu    0.01330   -0.02731   -0.09664
 34 Cu    0.00199   -0.00779   -0.00955
 35 Cu    0.00712   -0.00099   -0.00987
 36 Cu    0.02660   -0.00532   -0.01488
 37 Cu    0.05983   -0.05641   -0.04504
 38 Cu    0.00196    0.00380    0.04603
 39 Cu    0.01001    0.00387    0.05227
 40 Cu   -0.00539   -0.01246   -0.05927
 41 Cu    0.01493   -0.02093   -0.06911
 42 Cu    0.00645   -0.00556   -0.03367
 43 Cu    0.00325   -0.00094   -0.00057
 44 Cu    0.00779   -0.00669   -0.00599
 45 Cu    0.01276   -0.01241   -0.00760
 46 Cu    0.00940   -0.00450   -0.00637
 47 Cu    0.01262   -0.01669   -0.01168
 48 H     0.04105    0.08054    0.12462
 49 H    -0.43335    0.44714   -0.46396
 50 H     0.08418    0.07011    0.11522
 51 H    -0.01794    0.01554    0.00194
 52 H    -0.00500   -0.00036    0.00825
 53 H    -0.01753   -0.02021    0.03784
 54 H    -0.01581   -0.01256    0.01120
 55 H    -0.03221   -0.02697   -0.01199
 56 H    -0.00835   -0.03016    0.01297
 57 H     0.00684   -0.01214    0.00225
 58 H    -0.00071   -0.00571    0.00864
 59 H    -0.00172   -0.00694    0.00917
 60 H    -0.00809   -0.01705   -0.00654
 61 H     0.00332   -0.00574    0.00785
 62 H     0.00764   -0.00943    0.00635
 63 H    -0.02367    0.02052    0.01275
 64 H    -0.00200   -0.00407    0.00660
 65 H    -0.00145   -0.00295    0.00386
 66 O     0.08265    0.06852    0.11747
 67 O    -0.00719    0.02167    0.00528
 68 O     0.01632   -0.00842    0.00265
 69 O    -0.04810    0.05168    0.02523
 70 O     0.00744   -0.00461    0.00174
 71 O    -0.01082   -0.00656   -0.00667
 72 O    -0.00179    0.00255    0.00714
 73 O    -0.00210   -0.00121    0.00656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157902    1.467025   14.198146    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447669    3.681318   14.183107    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749246    1.466506   14.198638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029237    3.681531   14.206523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333873    4.349279   16.397568    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033324    2.171127   16.340255    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735207    4.411298   16.266740    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472996    2.175434   16.283443    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736501    5.915901   14.191768    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020778    8.131734   14.191320    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302761    5.887455   14.218183    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583675    8.140251   14.182617    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591898    6.628246   16.273881    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300361    8.831606   16.295239    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027567    6.614584   16.307895    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303921    1.454558   14.194646    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587833    3.686962   14.179454    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181864    4.412821   16.255592    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612534    2.161029   16.298607    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163173    5.914028   14.186205    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451685    8.134494   14.177479    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734740    8.853042   16.269070    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449003    6.634458   16.293590    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166150    8.848094   16.253895    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338110    1.828505   19.646529    ( 0.0000,  0.0000,  0.0000)
  49 H      6.960654    2.924707   17.540947    ( 0.0000,  0.0000,  0.0000)
  50 H      6.628124    2.518249   20.006945    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011610    4.627450   19.658046    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188714    4.504929   18.588303    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737473    3.982092   19.654095    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375288    4.910558   18.529453    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735960    1.505030   20.276778    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656636    3.086378   20.304799    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365244    6.172491   19.670971    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357679    7.072961   18.568976    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100721    6.826550   20.118544    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021162    9.004146   19.660934    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191248    8.947366   18.579005    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805043    8.465056   19.698358    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371182    9.336585   18.526984    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662599    5.896614   20.074407    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603323    7.620370   20.083326    ( 0.0000,  0.0000,  0.0000)
  66 O      7.550525    2.693013   19.589529    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028897    4.577446   19.578307    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360949    0.388338   19.533620    ( 0.0000,  0.0000,  0.0000)
  69 O      5.173628    2.311440   20.664640    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495591    7.019949   19.567905    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035587    8.901762   19.572399    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321300    4.843949   19.532254    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105742    6.767583   20.461880    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:23  -5.29   +inf  -270.011246    2             
iter:   2  15:27:29  -5.35  -3.63  -270.011070    2             
iter:   3  15:28:35  -6.13  -3.79  -270.010091    2             
iter:   4  15:29:41  -5.96  -4.24  -270.010086    2             
iter:   5  15:30:47  -7.15  -4.61  -270.010088    2             
iter:   6  15:31:54  -7.25  -4.48  -270.010062    2             
iter:   7  15:33:00  -7.12  -4.71  -270.010053    2             
iter:   8  15:34:06  -7.79  -5.02  -270.010047    2             

Converged after 8 iterations.

Dipole moment: (43.478618, -3.519890, 0.072740) |e|*Ang

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

Kinetic:       -611.410137
Potential:     +457.851850
External:        +0.000000
XC:            -127.153581
Entropy (-ST):   -0.520705
Local:          +10.962174
--------------------------
Free energy:   -270.270399
Extrapolated:  -270.010047

Fermi level: -2.26494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52695    0.23304
  0   296     -2.49402    0.22703
  0   297     -2.34813    0.17419
  0   298     -2.01627    0.01920

  1   295     -2.59935    0.24148
  1   296     -2.55097    0.23646
  1   297     -2.44637    0.21497
  1   298     -2.36574    0.18316



Forces in eV/Ang:
  0 Cu    0.00254   -0.00826    0.03303
  1 Cu   -0.00119   -0.00280    0.05228
  2 Cu    0.00529   -0.00077    0.04027
  3 Cu   -0.00241   -0.00078    0.03543
  4 Cu    0.01396   -0.00500   -0.02918
  5 Cu   -0.00402    0.00712    0.01707
  6 Cu   -0.02353   -0.02495   -0.04354
  7 Cu    0.00323   -0.02445   -0.05422
  8 Cu    0.00920   -0.00638   -0.00456
  9 Cu    0.00513   -0.00364   -0.00527
 10 Cu    0.01500   -0.00221   -0.00283
 11 Cu    0.00719   -0.00231    0.00195
 12 Cu    0.04132   -0.07077    0.07848
 13 Cu    0.02338   -0.01749    0.01160
 14 Cu    0.01277   -0.00834   -0.01193
 15 Cu    0.03032   -0.01246   -0.01699
 16 Cu   -0.00388    0.00313    0.05043
 17 Cu    0.00643   -0.00174    0.04049
 18 Cu    0.00464    0.00995    0.02854
 19 Cu   -0.01311    0.00136    0.04275
 20 Cu   -0.00998   -0.05554   -0.00036
 21 Cu    0.01243   -0.01551   -0.01368
 22 Cu   -0.01771    0.01212   -0.06360
 23 Cu    0.00513   -0.00556   -0.00284
 24 Cu    0.00208   -0.00941   -0.00727
 25 Cu    0.00311   -0.01813    0.01619
 26 Cu    0.00298   -0.00825   -0.00717
 27 Cu    0.00720   -0.01595   -0.00911
 28 Cu    0.00733   -0.02766   -0.02014
 29 Cu    0.01389   -0.02798   -0.00688
 30 Cu   -0.00634    0.00096    0.04951
 31 Cu    0.00386   -0.00072    0.03899
 32 Cu    0.00861   -0.00540   -0.07778
 33 Cu    0.01331   -0.02779   -0.09820
 34 Cu    0.00131   -0.00742   -0.01059
 35 Cu    0.00656   -0.00061   -0.01116
 36 Cu    0.02670   -0.00375   -0.01966
 37 Cu    0.05739   -0.05529   -0.04896
 38 Cu    0.00199    0.00325    0.04318
 39 Cu    0.00854    0.00444    0.05017
 40 Cu   -0.00542   -0.01207   -0.06099
 41 Cu    0.01420   -0.02036   -0.06967
 42 Cu    0.00575   -0.00551   -0.03452
 43 Cu    0.00272   -0.00080   -0.00175
 44 Cu    0.00876   -0.00740   -0.00777
 45 Cu    0.01471   -0.01354   -0.01128
 46 Cu    0.01043   -0.00485   -0.00961
 47 Cu    0.01246   -0.01810   -0.01623
 48 H     0.04049    0.07993    0.12067
 49 H    -0.43392    0.44787   -0.46414
 50 H     0.08467    0.07105    0.11298
 51 H    -0.01569    0.01376    0.00157
 52 H    -0.00508    0.00071    0.00852
 53 H    -0.01729   -0.01670    0.03700
 54 H    -0.01454   -0.01295    0.00850
 55 H    -0.02729   -0.01753   -0.00677
 56 H    -0.01825   -0.01948    0.00981
 57 H     0.00762   -0.01203    0.00260
 58 H    -0.00027   -0.00561    0.00806
 59 H    -0.00296   -0.00573    0.01052
 60 H    -0.01249   -0.01445   -0.00572
 61 H     0.00288   -0.00549    0.00579
 62 H     0.00595   -0.01148    0.00669
 63 H    -0.02329    0.01994    0.01541
 64 H    -0.00171   -0.00268    0.00722
 65 H    -0.00173   -0.00267    0.00381
 66 O     0.08044    0.06264    0.11951
 67 O    -0.01061    0.02735    0.00287
 68 O     0.01764   -0.00624    0.00326
 69 O    -0.04582    0.02860    0.02848
 70 O     0.00760   -0.00317    0.00380
 71 O    -0.00268   -0.00313   -0.00248
 72 O    -0.00496   -0.00176    0.01310
 73 O     0.00010   -0.00223    0.00616

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157946    1.467022   14.198142    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447662    3.681326   14.183167    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749234    1.466504   14.198617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029227    3.681571   14.206499    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333873    4.349306   16.397515    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033339    2.171201   16.340174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735217    4.411340   16.266817    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473012    2.175430   16.283480    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736492    5.915938   14.191827    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020805    8.131756   14.191317    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302760    5.887547   14.218171    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583758    8.140308   14.182668    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591930    6.628300   16.273859    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300412    8.831696   16.295286    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027558    6.614678   16.307954    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303928    1.454560   14.194581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587839    3.687011   14.179367    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181796    4.412786   16.255695    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612494    2.161038   16.298460    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163200    5.914024   14.186230    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451696    8.134493   14.177539    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734792    8.853123   16.269094    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448999    6.634470   16.293682    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166200    8.848130   16.254040    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339282    1.828852   19.648795    ( 0.0000,  0.0000,  0.0000)
  49 H      6.961953    2.924989   17.541120    ( 0.0000,  0.0000,  0.0000)
  50 H      6.629019    2.518117   20.007646    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011610    4.627151   19.658125    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188678    4.503621   18.588466    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738139    3.982185   19.654259    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375077    4.911087   18.529281    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736423    1.504336   20.276141    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658204    3.085721   20.304137    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364958    6.172342   19.670831    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357252    7.072846   18.568879    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100371    6.826119   20.118164    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020901    9.003136   19.660597    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191562    8.947029   18.579201    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804868    8.464684   19.698488    ( 0.0000,  0.0000,  0.0000)
  63 H      1.370556    9.336870   18.527338    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662473    5.896186   20.074304    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602905    7.620135   20.082979    ( 0.0000,  0.0000,  0.0000)
  66 O      7.551537    2.692724   19.589747    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028961    4.576153   19.578523    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361110    0.387878   19.533902    ( 0.0000,  0.0000,  0.0000)
  69 O      5.174284    2.311600   20.664417    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495266    7.019795   19.567800    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035375    8.901438   19.572405    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321561    4.844361   19.532154    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105356    6.767320   20.461618    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:35:51  -5.39   +inf  -270.010556    3             
iter:   2  15:36:58  -5.89  -3.86  -270.010221    2             
iter:   3  15:38:04  -6.61  -3.99  -270.010052    2             
iter:   4  15:39:10  -6.06  -4.35  -270.010016    2             
iter:   5  15:40:17  -6.88  -4.54  -270.009986    2             
iter:   6  15:41:23  -7.17  -4.55  -270.009971    2             
iter:   7  15:42:29  -6.80  -4.82  -270.009979    2             
iter:   8  15:43:36  -7.69  -5.09  -270.009988    2             

Converged after 8 iterations.

Dipole moment: (43.458973, -3.491954, 0.072045) |e|*Ang

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

Kinetic:       -611.475363
Potential:     +457.909303
External:        +0.000000
XC:            -127.146523
Entropy (-ST):   -0.520680
Local:          +10.962934
--------------------------
Free energy:   -270.270328
Extrapolated:  -270.009988

Fermi level: -2.26505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52697    0.23302
  0   296     -2.49412    0.22703
  0   297     -2.34820    0.17417
  0   298     -2.01641    0.01920

  1   295     -2.59946    0.24148
  1   296     -2.55112    0.23647
  1   297     -2.44654    0.21499
  1   298     -2.36587    0.18317



Forces in eV/Ang:
  0 Cu    0.00375   -0.00833    0.03426
  1 Cu   -0.00092   -0.00287    0.05247
  2 Cu    0.00512   -0.00057    0.04148
  3 Cu   -0.00162   -0.00056    0.03716
  4 Cu    0.01405   -0.00481   -0.02823
  5 Cu   -0.00374    0.00735    0.01801
  6 Cu   -0.02369   -0.02455   -0.04296
  7 Cu    0.00314   -0.02421   -0.05370
  8 Cu    0.00904   -0.00648   -0.00353
  9 Cu    0.00523   -0.00319   -0.00441
 10 Cu    0.01481   -0.00221   -0.00180
 11 Cu    0.00714   -0.00207    0.00255
 12 Cu    0.04266   -0.07031    0.07994
 13 Cu    0.02205   -0.01825    0.01194
 14 Cu    0.01143   -0.00811   -0.01003
 15 Cu    0.02967   -0.01200   -0.01503
 16 Cu   -0.00473    0.00324    0.05130
 17 Cu    0.00544   -0.00201    0.04193
 18 Cu    0.00548    0.01013    0.02953
 19 Cu   -0.01295    0.00114    0.04358
 20 Cu   -0.01018   -0.05572    0.00026
 21 Cu    0.01250   -0.01548   -0.01299
 22 Cu   -0.01809    0.01203   -0.06293
 23 Cu    0.00491   -0.00634   -0.00197
 24 Cu    0.00224   -0.00906   -0.00653
 25 Cu    0.00343   -0.01867    0.01674
 26 Cu    0.00305   -0.00811   -0.00608
 27 Cu    0.00791   -0.01611   -0.00636
 28 Cu    0.00749   -0.02770   -0.01853
 29 Cu    0.01358   -0.02824   -0.00482
 30 Cu   -0.00735    0.00087    0.04990
 31 Cu    0.00277   -0.00041    0.04043
 32 Cu    0.00845   -0.00550   -0.07641
 33 Cu    0.01342   -0.02740   -0.09733
 34 Cu    0.00160   -0.00740   -0.00956
 35 Cu    0.00652   -0.00056   -0.00993
 36 Cu    0.02659   -0.00386   -0.01705
 37 Cu    0.05856   -0.05563   -0.04790
 38 Cu    0.00201    0.00339    0.04514
 39 Cu    0.00936    0.00415    0.05137
 40 Cu   -0.00547   -0.01231   -0.05944
 41 Cu    0.01456   -0.02086   -0.06896
 42 Cu    0.00608   -0.00572   -0.03348
 43 Cu    0.00271   -0.00121   -0.00058
 44 Cu    0.00832   -0.00691   -0.00664
 45 Cu    0.01411   -0.01369   -0.00899
 46 Cu    0.01003   -0.00508   -0.00735
 47 Cu    0.01260   -0.01810   -0.01463
 48 H     0.04773    0.06802    0.11891
 49 H    -0.43321    0.44867   -0.46352
 50 H     0.09026    0.07301    0.10885
 51 H    -0.01248    0.01204    0.00121
 52 H    -0.00546    0.00101    0.01040
 53 H    -0.01700   -0.01491    0.03591
 54 H    -0.01380   -0.01354    0.01014
 55 H    -0.01124    0.01237    0.00798
 56 H    -0.03974    0.00938   -0.00253
 57 H     0.00810   -0.01152    0.00265
 58 H     0.00024   -0.00562    0.00824
 59 H    -0.00385   -0.00439    0.01168
 60 H    -0.01574   -0.01221   -0.00562
 61 H     0.00248   -0.00510    0.00164
 62 H     0.00779   -0.00902    0.00592
 63 H    -0.02327    0.02001    0.01461
 64 H    -0.00238   -0.00256    0.00742
 65 H    -0.00140   -0.00317    0.00410
 66 O     0.06633    0.07241    0.12253
 67 O    -0.01443    0.03085   -0.00299
 68 O     0.01620   -0.00997    0.00488
 69 O    -0.04069   -0.03671    0.02793
 70 O     0.00714   -0.00300    0.00273
 71 O     0.00312   -0.00213    0.00130
 72 O    -0.00692   -0.00405    0.01114
 73 O     0.00149   -0.00370    0.00534

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158006    1.467008   14.198122    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447646    3.681343   14.183252    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749212    1.466499   14.198588    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029219    3.681625   14.206478    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333903    4.349310   16.397467    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033322    2.171256   16.340024    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735231    4.411400   16.266904    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473033    2.175421   16.283507    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736484    5.915965   14.191899    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020836    8.131773   14.191330    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302771    5.887648   14.218158    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583843    8.140359   14.182740    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591974    6.628367   16.273833    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300474    8.831799   16.295338    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027551    6.614763   16.308034    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303944    1.454565   14.194499    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587856    3.687065   14.179252    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181715    4.412736   16.255805    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612458    2.161043   16.298258    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163238    5.914014   14.186295    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451719    8.134476   14.177628    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734853    8.853188   16.269141    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448997    6.634471   16.293791    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166253    8.848158   16.254163    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340636    1.829179   19.651262    ( 0.0000,  0.0000,  0.0000)
  49 H      6.963572    2.925456   17.541294    ( 0.0000,  0.0000,  0.0000)
  50 H      6.630086    2.518016   20.008332    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011734    4.626579   19.658226    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188661    4.502024   18.588660    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738810    3.982381   19.654392    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374909    4.911667   18.529044    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737216    1.503783   20.275451    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659775    3.085257   20.303195    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364645    6.172220   19.670708    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356780    7.072724   18.568760    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099914    6.825638   20.117750    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020518    9.002112   19.660255    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191925    8.946683   18.579375    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804613    8.464255   19.698639    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369904    9.337140   18.527785    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662353    5.895697   20.074213    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602392    7.619819   20.082600    ( 0.0000,  0.0000,  0.0000)
  66 O      7.552550    2.692371   19.589947    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029027    4.574830   19.578640    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361348    0.387353   19.534179    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175104    2.311008   20.664184    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494893    7.019695   19.567667    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035338    8.901304   19.572476    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321766    4.844716   19.532084    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104948    6.766962   20.461338    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:45:21  -5.31   +inf  -270.010289    2             
iter:   2  15:46:27  -5.87  -3.86  -270.010229    2             
iter:   3  15:47:33  -6.60  -3.97  -270.009893    2             
iter:   4  15:48:40  -5.82  -4.37  -270.009908    2             
iter:   5  15:49:46  -6.80  -4.53  -270.009916    2             
iter:   6  15:50:52  -7.06  -4.58  -270.009865    2             
iter:   7  15:51:58  -6.63  -4.86  -270.009845    2             
iter:   8  15:53:04  -7.69  -5.06  -270.009843    2             

Converged after 8 iterations.

Dipole moment: (43.439098, -3.481200, 0.072602) |e|*Ang

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

Kinetic:       -611.442486
Potential:     +457.878022
External:        +0.000000
XC:            -127.148690
Entropy (-ST):   -0.520691
Local:          +10.963657
--------------------------
Free energy:   -270.270188
Extrapolated:  -270.009843

Fermi level: -2.26485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52678    0.23302
  0   296     -2.49395    0.22703
  0   297     -2.34805    0.17419
  0   298     -2.01616    0.01919

  1   295     -2.59925    0.24148
  1   296     -2.55090    0.23646
  1   297     -2.44629    0.21497
  1   298     -2.36565    0.18315



Forces in eV/Ang:
  0 Cu    0.00249   -0.00821    0.03354
  1 Cu   -0.00114   -0.00266    0.05262
  2 Cu    0.00532   -0.00068    0.04084
  3 Cu   -0.00249   -0.00060    0.03597
  4 Cu    0.01373   -0.00461   -0.02866
  5 Cu   -0.00408    0.00700    0.01719
  6 Cu   -0.02372   -0.02467   -0.04371
  7 Cu    0.00318   -0.02440   -0.05413
  8 Cu    0.00906   -0.00608   -0.00442
  9 Cu    0.00533   -0.00333   -0.00536
 10 Cu    0.01509   -0.00192   -0.00259
 11 Cu    0.00745   -0.00209    0.00290
 12 Cu    0.04091   -0.07087    0.07969
 13 Cu    0.02286   -0.01758    0.01226
 14 Cu    0.01322   -0.00845   -0.01130
 15 Cu    0.03085   -0.01182   -0.01669
 16 Cu   -0.00384    0.00306    0.05094
 17 Cu    0.00648   -0.00192    0.04111
 18 Cu    0.00456    0.00993    0.02911
 19 Cu   -0.01312    0.00121    0.04335
 20 Cu   -0.00970   -0.05552    0.00016
 21 Cu    0.01228   -0.01550   -0.01306
 22 Cu   -0.01754    0.01233   -0.06345
 23 Cu    0.00548   -0.00616   -0.00299
 24 Cu    0.00211   -0.00946   -0.00674
 25 Cu    0.00306   -0.01892    0.01677
 26 Cu    0.00233   -0.00864   -0.00747
 27 Cu    0.00667   -0.01642   -0.00749
 28 Cu    0.00676   -0.02762   -0.01910
 29 Cu    0.01430   -0.02857   -0.00587
 30 Cu   -0.00634    0.00104    0.04992
 31 Cu    0.00390   -0.00056    0.03938
 32 Cu    0.00879   -0.00548   -0.07771
 33 Cu    0.01371   -0.02749   -0.09807
 34 Cu    0.00120   -0.00684   -0.00946
 35 Cu    0.00623   -0.00061   -0.01017
 36 Cu    0.02718   -0.00313   -0.01877
 37 Cu    0.05657   -0.05572   -0.04825
 38 Cu    0.00204    0.00319    0.04382
 39 Cu    0.00847    0.00427    0.05074
 40 Cu   -0.00531   -0.01226   -0.06023
 41 Cu    0.01402   -0.02063   -0.06896
 42 Cu    0.00579   -0.00570   -0.03387
 43 Cu    0.00245   -0.00111   -0.00175
 44 Cu    0.00894   -0.00722   -0.00795
 45 Cu    0.01499   -0.01402   -0.00966
 46 Cu    0.01062   -0.00541   -0.00836
 47 Cu    0.01227   -0.01824   -0.01624
 48 H     0.05301    0.05805    0.11683
 49 H    -0.43308    0.44948   -0.46319
 50 H     0.09158    0.07279    0.10642
 51 H    -0.01295    0.01066    0.00115
 52 H    -0.00492    0.00113    0.00779
 53 H    -0.01893   -0.01642    0.03517
 54 H    -0.01338   -0.01451    0.01594
 55 H    -0.00876    0.01743    0.01103
 56 H    -0.04298    0.01044   -0.00165
 57 H     0.00791   -0.01001    0.00260
 58 H     0.00062   -0.00551    0.00767
 59 H    -0.00328   -0.00285    0.01250
 60 H    -0.01033   -0.01031   -0.00607
 61 H     0.00193   -0.00469   -0.00011
 62 H     0.01119   -0.00460    0.00481
 63 H    -0.02306    0.02031    0.01012
 64 H    -0.00324   -0.00296    0.00727
 65 H    -0.00056   -0.00323    0.00459
 66 O     0.05795    0.08081    0.12261
 67 O    -0.01329    0.03222   -0.00048
 68 O     0.01306   -0.01593    0.01268
 69 O    -0.04344   -0.04100    0.02847
 70 O     0.00866   -0.00423    0.00449
 71 O    -0.00286   -0.00466    0.00342
 72 O    -0.00591   -0.00176    0.00618
 73 O     0.00057   -0.00424    0.00577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158082    1.466987   14.198069    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447624    3.681364   14.183344    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749185    1.466494   14.198537    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029217    3.681693   14.206467    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333930    4.349277   16.397420    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033288    2.171302   16.339803    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735281    4.411468   16.266978    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473081    2.175407   16.283492    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736490    5.915984   14.191966    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020866    8.131774   14.191357    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302786    5.887752   14.218148    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583917    8.140393   14.182807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592008    6.628436   16.273784    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300536    8.831917   16.295382    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027562    6.614830   16.308117    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303962    1.454582   14.194402    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587877    3.687122   14.179103    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181633    4.412682   16.255892    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612390    2.161040   16.298000    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163282    5.914000   14.186381    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451769    8.134433   14.177719    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734941    8.853228   16.269200    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449008    6.634449   16.293901    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166303    8.848174   16.254230    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342244    1.829308   19.653828    ( 0.0000,  0.0000,  0.0000)
  49 H      6.965507    2.926133   17.541466    ( 0.0000,  0.0000,  0.0000)
  50 H      6.631332    2.517951   20.008943    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011983    4.625691   19.658349    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188682    4.500146   18.588829    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739431    3.982651   19.654470    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374798    4.912273   18.528858    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738391    1.503471   20.274753    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661282    3.085009   20.301988    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364305    6.172162   19.670605    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356279    7.072602   18.568606    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099369    6.825142   20.117319    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020130    9.001138   19.659911    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192328    8.946354   18.579494    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804350    8.463865   19.698789    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369261    9.337380   18.528227    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662228    5.895144   20.074134    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601809    7.619420   20.082206    ( 0.0000,  0.0000,  0.0000)
  66 O      7.553393    2.692130   19.590128    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029119    4.573504   19.578706    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361605    0.386670   19.534581    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176028    2.309591   20.663955    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494504    7.019631   19.567540    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035372    8.901315   19.572656    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321931    4.845050   19.531958    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104508    6.766498   20.461053    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:49  -5.36   +inf  -270.009829    2             
iter:   2  15:55:56  -6.67  -4.23  -270.009725    2             
iter:   3  15:57:02  -7.03  -4.28  -270.009713    2             
iter:   4  15:58:08  -5.65  -4.35  -270.009819    2             
iter:   5  15:59:14  -6.65  -4.48  -270.009677    2             
iter:   6  16:00:21  -6.68  -4.72  -270.009654    2             
iter:   7  16:01:27  -7.13  -4.95  -270.009659    2             
iter:   8  16:02:33  -7.93  -5.07  -270.009662    2             

Converged after 8 iterations.

Dipole moment: (43.425383, -3.487146, 0.072203) |e|*Ang

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

Kinetic:       -611.449774
Potential:     +457.881916
External:        +0.000000
XC:            -127.145903
Entropy (-ST):   -0.520683
Local:          +10.964441
--------------------------
Free energy:   -270.270003
Extrapolated:  -270.009662

Fermi level: -2.26497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52684    0.23301
  0   296     -2.49409    0.22703
  0   297     -2.34816    0.17419
  0   298     -2.01627    0.01919

  1   295     -2.59939    0.24148
  1   296     -2.55105    0.23647
  1   297     -2.44644    0.21498
  1   298     -2.36578    0.18316



Forces in eV/Ang:
  0 Cu    0.00342   -0.00829    0.03394
  1 Cu   -0.00093   -0.00291    0.05224
  2 Cu    0.00522   -0.00049    0.04115
  3 Cu   -0.00190   -0.00063    0.03688
  4 Cu    0.01381   -0.00465   -0.02796
  5 Cu   -0.00386    0.00702    0.01754
  6 Cu   -0.02384   -0.02454   -0.04354
  7 Cu    0.00312   -0.02428   -0.05381
  8 Cu    0.00874   -0.00623   -0.00353
  9 Cu    0.00545   -0.00321   -0.00503
 10 Cu    0.01508   -0.00224   -0.00195
 11 Cu    0.00752   -0.00216    0.00294
 12 Cu    0.04298   -0.07006    0.07989
 13 Cu    0.02093   -0.01823    0.01089
 14 Cu    0.01138   -0.00863   -0.01153
 15 Cu    0.02958   -0.01146   -0.01534
 16 Cu   -0.00449    0.00321    0.05104
 17 Cu    0.00568   -0.00204    0.04167
 18 Cu    0.00516    0.01012    0.02927
 19 Cu   -0.01298    0.00119    0.04337
 20 Cu   -0.00988   -0.05543    0.00052
 21 Cu    0.01244   -0.01539   -0.01273
 22 Cu   -0.01782    0.01237   -0.06318
 23 Cu    0.00536   -0.00647   -0.00242
 24 Cu    0.00227   -0.00891   -0.00647
 25 Cu    0.00332   -0.01935    0.01712
 26 Cu    0.00238   -0.00827   -0.00694
 27 Cu    0.00732   -0.01666   -0.00628
 28 Cu    0.00693   -0.02842   -0.01951
 29 Cu    0.01427   -0.02842   -0.00570
 30 Cu   -0.00713    0.00096    0.04966
 31 Cu    0.00307   -0.00047    0.04004
 32 Cu    0.00867   -0.00563   -0.07678
 33 Cu    0.01378   -0.02740   -0.09781
 34 Cu    0.00136   -0.00714   -0.00889
 35 Cu    0.00610   -0.00070   -0.00895
 36 Cu    0.02683   -0.00370   -0.01766
 37 Cu    0.05871   -0.05568   -0.04762
 38 Cu    0.00208    0.00332    0.04481
 39 Cu    0.00917    0.00416    0.05100
 40 Cu   -0.00532   -0.01231   -0.05913
 41 Cu    0.01437   -0.02081   -0.06864
 42 Cu    0.00598   -0.00581   -0.03321
 43 Cu    0.00232   -0.00129   -0.00114
 44 Cu    0.00851   -0.00651   -0.00728
 45 Cu    0.01404   -0.01429   -0.00898
 46 Cu    0.01005   -0.00527   -0.00796
 47 Cu    0.01265   -0.01797   -0.01546
 48 H     0.04788    0.06456    0.11325
 49 H    -0.43182    0.45054   -0.46278
 50 H     0.08528    0.06982    0.10798
 51 H    -0.01742    0.00974    0.00116
 52 H    -0.00453    0.00164    0.00449
 53 H    -0.02213   -0.01947    0.03449
 54 H    -0.01303   -0.01583    0.01807
 55 H    -0.02341   -0.00903   -0.00086
 56 H    -0.02644   -0.01857    0.01377
 57 H     0.00780   -0.00895    0.00251
 58 H     0.00137   -0.00551    0.00880
 59 H    -0.00169   -0.00150    0.01319
 60 H    -0.00241   -0.00852   -0.00630
 61 H     0.00046   -0.00476    0.00360
 62 H     0.01130   -0.00490    0.00484
 63 H    -0.02264    0.02050    0.01034
 64 H    -0.00366   -0.00297    0.00700
 65 H     0.00056   -0.00281    0.00524
 66 O     0.07216    0.07555    0.12389
 67 O    -0.00818    0.02615    0.00222
 68 O     0.01259   -0.01272    0.01121
 69 O    -0.04810    0.02595    0.02771
 70 O     0.00801   -0.00601    0.00300
 71 O    -0.01034   -0.01190   -0.00429
 72 O    -0.00323    0.00105    0.00537
 73 O    -0.00095   -0.00344    0.00546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158172    1.466950   14.197995    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447600    3.681393   14.183455    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749153    1.466474   14.198471    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029228    3.681777   14.206468    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334004    4.349212   16.397382    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033177    2.171308   16.339445    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735339    4.411538   16.267037    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473134    2.175391   16.283460    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736512    5.915978   14.192041    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020901    8.131763   14.191413    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302816    5.887844   14.218151    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583975    8.140406   14.182876    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592042    6.628501   16.273740    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300602    8.832031   16.295405    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027600    6.614867   16.308215    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303990    1.454604   14.194300    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587902    3.687180   14.178942    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181544    4.412605   16.255979    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612338    2.161023   16.297694    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163333    5.913972   14.186511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451848    8.134366   14.177832    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735040    8.853220   16.269302    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449025    6.634394   16.294032    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166358    8.848177   16.254237    ( 0.0000,  0.0000,  0.0000)
  48 H      0.344040    1.829343   19.656339    ( 0.0000,  0.0000,  0.0000)
  49 H      6.967900    2.927152   17.541630    ( 0.0000,  0.0000,  0.0000)
  50 H      6.632639    2.517876   20.009466    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012302    4.624307   19.658506    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188778    4.497886   18.588874    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739878    3.982941   19.654445    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374790    4.912873   18.528810    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739740    1.502823   20.273729    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663118    3.084320   20.300812    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363926    6.172227   19.670531    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355773    7.072488   18.568432    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098757    6.824671   20.116881    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019961    9.000315   19.659578    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192752    8.946074   18.579632    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804092    8.463541   19.698931    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368692    9.337555   18.528646    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662091    5.894503   20.074065    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601166    7.618913   20.081824    ( 0.0000,  0.0000,  0.0000)
  66 O      7.554351    2.691950   19.590320    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029384    4.571984   19.578765    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361879    0.385875   19.535100    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176995    2.308749   20.663702    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494077    7.019571   19.567386    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035324    8.901333   19.572793    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322106    4.845418   19.531736    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103989    6.765903   20.460751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:04:18  -5.24   +inf  -270.009872    2             
iter:   2  16:05:25  -5.80  -3.85  -270.009822    2             
iter:   3  16:06:31  -6.62  -3.91  -270.009443    2             
iter:   4  16:07:37  -5.40  -4.37  -270.009611    2             
iter:   5  16:08:43  -6.61  -4.46  -270.009425    2             
iter:   6  16:09:50  -6.41  -4.65  -270.009367    2             
iter:   7  16:10:56  -7.13  -4.88  -270.009374    2             
iter:   8  16:12:02  -7.87  -5.03  -270.009375    2             

Converged after 8 iterations.

Dipole moment: (43.409956, -3.498667, 0.072373) |e|*Ang

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

Kinetic:       -611.447656
Potential:     +457.879262
External:        +0.000000
XC:            -127.146731
Entropy (-ST):   -0.520680
Local:          +10.966091
--------------------------
Free energy:   -270.269715
Extrapolated:  -270.009375

Fermi level: -2.26498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52680    0.23301
  0   296     -2.49410    0.22704
  0   297     -2.34816    0.17418
  0   298     -2.01625    0.01919

  1   295     -2.59938    0.24148
  1   296     -2.55101    0.23646
  1   297     -2.44639    0.21496
  1   298     -2.36579    0.18316



Forces in eV/Ang:
  0 Cu    0.00293   -0.00850    0.03368
  1 Cu   -0.00107   -0.00269    0.05278
  2 Cu    0.00535   -0.00087    0.04105
  3 Cu   -0.00209   -0.00063    0.03622
  4 Cu    0.01398   -0.00429   -0.02823
  5 Cu   -0.00378    0.00635    0.01718
  6 Cu   -0.02433   -0.02459   -0.04434
  7 Cu    0.00329   -0.02472   -0.05419
  8 Cu    0.00879   -0.00602   -0.00409
  9 Cu    0.00533   -0.00347   -0.00612
 10 Cu    0.01495   -0.00224   -0.00306
 11 Cu    0.00770   -0.00234    0.00229
 12 Cu    0.04160   -0.07037    0.07999
 13 Cu    0.02139   -0.01792    0.01186
 14 Cu    0.01238   -0.00911   -0.01148
 15 Cu    0.02982   -0.01186   -0.01590
 16 Cu   -0.00425    0.00333    0.05102
 17 Cu    0.00596   -0.00198    0.04129
 18 Cu    0.00499    0.01021    0.02919
 19 Cu   -0.01307    0.00120    0.04345
 20 Cu   -0.00985   -0.05530    0.00040
 21 Cu    0.01231   -0.01521   -0.01304
 22 Cu   -0.01766    0.01297   -0.06340
 23 Cu    0.00547   -0.00582   -0.00381
 24 Cu    0.00201   -0.00929   -0.00752
 25 Cu    0.00319   -0.01942    0.01656
 26 Cu    0.00227   -0.00865   -0.00846
 27 Cu    0.00685   -0.01651   -0.00706
 28 Cu    0.00675   -0.02850   -0.01913
 29 Cu    0.01479   -0.02841   -0.00632
 30 Cu   -0.00679    0.00082    0.05008
 31 Cu    0.00341   -0.00055    0.03950
 32 Cu    0.00847   -0.00584   -0.07769
 33 Cu    0.01405   -0.02740   -0.09797
 34 Cu    0.00121   -0.00698   -0.00945
 35 Cu    0.00623   -0.00075   -0.00941
 36 Cu    0.02758   -0.00319   -0.01948
 37 Cu    0.05765   -0.05631   -0.04668
 38 Cu    0.00201    0.00350    0.04402
 39 Cu    0.00896    0.00424    0.05087
 40 Cu   -0.00516   -0.01244   -0.05919
 41 Cu    0.01433   -0.02066   -0.06849
 42 Cu    0.00602   -0.00555   -0.03318
 43 Cu    0.00218   -0.00091   -0.00243
 44 Cu    0.00864   -0.00673   -0.00857
 45 Cu    0.01385   -0.01452   -0.00976
 46 Cu    0.01010   -0.00489   -0.00902
 47 Cu    0.01277   -0.01778   -0.01509
 48 H     0.03975    0.07625    0.10923
 49 H    -0.43088    0.45147   -0.46231
 50 H     0.07929    0.06721    0.10954
 51 H    -0.01768    0.00986    0.00048
 52 H    -0.00487    0.00307    0.00580
 53 H    -0.02347   -0.02054    0.03363
 54 H    -0.01191   -0.01610    0.01277
 55 H    -0.02458   -0.01020   -0.00004
 56 H    -0.02907   -0.01908    0.01606
 57 H     0.00907   -0.00982    0.00245
 58 H     0.00198   -0.00542    0.00941
 59 H    -0.00011   -0.00084    0.01379
 60 H    -0.00291   -0.00620   -0.00543
 61 H    -0.00050   -0.00450    0.00543
 62 H     0.00836   -0.00985    0.00608
 63 H    -0.02249    0.02032    0.01564
 64 H    -0.00550   -0.00557    0.00500
 65 H     0.00178   -0.00354    0.00647
 66 O     0.08803    0.06152    0.12143
 67 O    -0.00850    0.02696   -0.00113
 68 O     0.01381   -0.00422    0.00369
 69 O    -0.04857    0.02616    0.03083
 70 O     0.00600   -0.00455    0.00301
 71 O    -0.00639   -0.01556   -0.00740
 72 O    -0.00178    0.00098    0.01384
 73 O    -0.00161    0.00306    0.00636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158275    1.466898   14.197885    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447574    3.681422   14.183552    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749113    1.466431   14.198361    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029260    3.681869   14.206464    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334089    4.349104   16.397363    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032996    2.171277   16.338970    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735433    4.411591   16.267086    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473198    2.175355   16.283401    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736558    5.915962   14.192091    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020934    8.131728   14.191475    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302857    5.887915   14.218157    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584010    8.140383   14.182905    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592065    6.628559   16.273687    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300670    8.832133   16.295414    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027684    6.614865   16.308318    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304027    1.454636   14.194184    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587935    3.687233   14.178764    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181472    4.412511   16.256023    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612285    2.160968   16.297385    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163388    5.913940   14.186654    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451962    8.134265   14.177933    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735145    8.853146   16.269436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449054    6.634312   16.294164    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166421    8.848168   16.254193    ( 0.0000,  0.0000,  0.0000)
  48 H      0.345774    1.829639   19.658552    ( 0.0000,  0.0000,  0.0000)
  49 H      6.970761    2.928575   17.541782    ( 0.0000,  0.0000,  0.0000)
  50 H      6.633827    2.517729   20.009922    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012677    4.622364   19.658677    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188948    4.495254   18.588825    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740088    3.983216   19.654276    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374933    4.913457   18.528775    ( 0.0000,  0.0000,  0.0000)
  55 H      4.741255    1.501790   20.272393    ( 0.0000,  0.0000,  0.0000)
  56 H      4.665221    3.083141   20.299763    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363544    6.172394   19.670485    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355293    7.072395   18.568258    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098131    6.824248   20.116456    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020037    8.999744   19.659301    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193172    8.945873   18.579852    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803787    8.463168   19.699095    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368255    9.337633   18.529163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661899    5.893697   20.073950    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600507    7.618268   20.081494    ( 0.0000,  0.0000,  0.0000)
  66 O      7.555881    2.691482   19.590457    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029836    4.570228   19.578713    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362200    0.385221   19.535521    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178007    2.308542   20.663517    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493553    7.019563   19.567201    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035313    8.901242   19.572788    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322333    4.845817   19.531658    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103383    6.765345   20.460455    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:13:48  -5.26   +inf  -270.009244    2             
iter:   2  16:14:54  -6.55  -4.14  -270.009108    2             
iter:   3  16:16:00  -6.91  -4.21  -270.009091    2             
iter:   4  16:17:07  -5.72  -4.28  -270.009139    2             
iter:   5  16:18:13  -6.96  -4.43  -270.009057    2             
iter:   6  16:19:19  -6.72  -4.66  -270.009015    2             
iter:   7  16:20:26  -6.57  -4.83  -270.009017    2             
iter:   8  16:21:32  -7.85  -4.98  -270.009017    2             

Converged after 8 iterations.

Dipole moment: (43.381954, -3.500835, 0.072143) |e|*Ang

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

Kinetic:       -611.431943
Potential:     +457.866658
External:        +0.000000
XC:            -127.151424
Entropy (-ST):   -0.520674
Local:          +10.968029
--------------------------
Free energy:   -270.269354
Extrapolated:  -270.009017

Fermi level: -2.26501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52669    0.23298
  0   296     -2.49415    0.22704
  0   297     -2.34819    0.17418
  0   298     -2.01626    0.01918

  1   295     -2.59947    0.24148
  1   296     -2.55109    0.23647
  1   297     -2.44645    0.21497
  1   298     -2.36583    0.18316



Forces in eV/Ang:
  0 Cu    0.00320   -0.00823    0.03390
  1 Cu   -0.00087   -0.00298    0.05200
  2 Cu    0.00532   -0.00032    0.04103
  3 Cu   -0.00214   -0.00076    0.03688
  4 Cu    0.01354   -0.00440   -0.02756
  5 Cu   -0.00399    0.00654    0.01688
  6 Cu   -0.02398   -0.02452   -0.04429
  7 Cu    0.00321   -0.02443   -0.05386
  8 Cu    0.00833   -0.00612   -0.00304
  9 Cu    0.00585   -0.00347   -0.00572
 10 Cu    0.01508   -0.00255   -0.00185
 11 Cu    0.00775   -0.00261    0.00307
 12 Cu    0.04321   -0.07004    0.08090
 13 Cu    0.01990   -0.01879    0.01133
 14 Cu    0.01108   -0.00935   -0.01070
 15 Cu    0.02914   -0.01166   -0.01462
 16 Cu   -0.00433    0.00315    0.05089
 17 Cu    0.00582   -0.00208    0.04161
 18 Cu    0.00496    0.01013    0.02905
 19 Cu   -0.01297    0.00125    0.04329
 20 Cu   -0.00969   -0.05514    0.00072
 21 Cu    0.01251   -0.01530   -0.01247
 22 Cu   -0.01747    0.01281   -0.06333
 23 Cu    0.00552   -0.00629   -0.00238
 24 Cu    0.00230   -0.00860   -0.00668
 25 Cu    0.00312   -0.01989    0.01736
 26 Cu    0.00234   -0.00794   -0.00752
 27 Cu    0.00714   -0.01672   -0.00508
 28 Cu    0.00635   -0.02866   -0.01878
 29 Cu    0.01441   -0.02822   -0.00556
 30 Cu   -0.00702    0.00108    0.04945
 31 Cu    0.00324   -0.00052    0.03986
 32 Cu    0.00885   -0.00580   -0.07727
 33 Cu    0.01422   -0.02742   -0.09838
 34 Cu    0.00123   -0.00731   -0.00805
 35 Cu    0.00576   -0.00102   -0.00786
 36 Cu    0.02686   -0.00402   -0.01648
 37 Cu    0.05828   -0.05606   -0.04583
 38 Cu    0.00212    0.00323    0.04483
 39 Cu    0.00901    0.00420    0.05080
 40 Cu   -0.00512   -0.01239   -0.05845
 41 Cu    0.01429   -0.02079   -0.06823
 42 Cu    0.00576   -0.00590   -0.03280
 43 Cu    0.00205   -0.00120   -0.00206
 44 Cu    0.00807   -0.00574   -0.00773
 45 Cu    0.01340   -0.01420   -0.00983
 46 Cu    0.01017   -0.00484   -0.00780
 47 Cu    0.01297   -0.01761   -0.01407
 48 H     0.04760    0.06206    0.10814
 49 H    -0.42874    0.45318   -0.46221
 50 H     0.08883    0.06838    0.10489
 51 H    -0.01382    0.01046   -0.00071
 52 H    -0.00508    0.00426    0.00653
 53 H    -0.02186   -0.01955    0.03309
 54 H    -0.01096   -0.01602    0.01199
 55 H    -0.00990    0.01745    0.01478
 56 H    -0.05142    0.01215    0.00357
 57 H     0.01028   -0.01089    0.00225
 58 H     0.00214   -0.00542    0.00839
 59 H    -0.00005   -0.00050    0.01465
 60 H    -0.00901   -0.00412   -0.00446
 61 H    -0.00032   -0.00428   -0.00108
 62 H     0.01047   -0.00800    0.00603
 63 H    -0.02212    0.02038    0.01426
 64 H    -0.00598   -0.00516    0.00404
 65 H     0.00178   -0.00305    0.00651
 66 O     0.06809    0.07723    0.12975
 67 O    -0.01502    0.02298   -0.00313
 68 O     0.01202   -0.00720    0.00530
 69 O    -0.03731   -0.03731    0.02752
 70 O     0.00490   -0.00453    0.00450
 71 O     0.00208   -0.01671   -0.00219
 72 O    -0.00392   -0.00185    0.01473
 73 O    -0.00066    0.00100    0.00581

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158373    1.466827   14.197777    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447568    3.681443   14.183642    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749074    1.466347   14.198242    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029320    3.681954   14.206480    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334241    4.348955   16.397399    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032683    2.171163   16.338348    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735525    4.411607   16.267156    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473256    2.175297   16.283360    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736636    5.915914   14.192158    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020976    8.131685   14.191573    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302914    5.887939   14.218197    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584023    8.140335   14.182910    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592085    6.628598   16.273697    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300726    8.832210   16.295415    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027813    6.614821   16.308456    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304081    1.454667   14.194105    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587961    3.687264   14.178636    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181402    4.412366   16.256115    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612261    2.160871   16.297130    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163442    5.913889   14.186823    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452101    8.134157   14.178045    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735239    8.853002   16.269609    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449099    6.634199   16.294344    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166504    8.848148   16.254128    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347675    1.829808   19.660204    ( 0.0000,  0.0000,  0.0000)
  49 H      6.974166    2.930541   17.541914    ( 0.0000,  0.0000,  0.0000)
  50 H      6.635188    2.517551   20.010118    ( 0.0000,  0.0000,  0.0000)
  51 H      3.013237    4.619730   19.658815    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189198    4.492197   18.588682    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740064    3.983502   19.653912    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375308    4.914037   18.528733    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743468    1.501216   20.271228    ( 0.0000,  0.0000,  0.0000)
  56 H      4.666883    3.082407   20.298518    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363199    6.172636   19.670465    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354871    7.072337   18.568049    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097514    6.823898   20.116075    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020231    8.999566   19.659149    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193596    8.945792   18.579948    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803533    8.462812   19.699280    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368040    9.337576   18.529728    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661637    5.892704   20.073744    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599837    7.617469   20.081227    ( 0.0000,  0.0000,  0.0000)
  66 O      7.557422    2.691261   19.590803    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030290    4.567989   19.578467    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362517    0.384668   19.535857    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179483    2.306977   20.663327    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492882    7.019620   19.567031    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035644    8.900962   19.572789    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322560    4.846163   19.531796    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102719    6.764754   20.460148    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:23:17  -5.05   +inf  -270.009702    3             
iter:   2  16:24:24  -5.46  -3.69  -270.009493    2             
iter:   3  16:25:30  -6.29  -3.76  -270.008704    2             
iter:   4  16:26:36  -5.42  -4.30  -270.008743    3             
iter:   5  16:27:42  -6.97  -4.40  -270.008699    2             
iter:   6  16:28:49  -6.42  -4.50  -270.008610    2             
iter:   7  16:29:55  -6.53  -4.78  -270.008597    2             
iter:   8  16:31:01  -7.74  -4.94  -270.008595    2             

Converged after 8 iterations.

Dipole moment: (43.354861, -3.488767, 0.072285) |e|*Ang

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

Kinetic:       -611.425148
Potential:     +457.857858
External:        +0.000000
XC:            -127.149143
Entropy (-ST):   -0.520684
Local:          +10.968181
--------------------------
Free energy:   -270.268937
Extrapolated:  -270.008595

Fermi level: -2.26536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52695    0.23297
  0   296     -2.49451    0.22704
  0   297     -2.34855    0.17419
  0   298     -2.01654    0.01917

  1   295     -2.59984    0.24148
  1   296     -2.55136    0.23646
  1   297     -2.44668    0.21494
  1   298     -2.36616    0.18316



Forces in eV/Ang:
  0 Cu    0.00277   -0.00836    0.03249
  1 Cu   -0.00106   -0.00260    0.05184
  2 Cu    0.00545   -0.00070    0.03990
  3 Cu   -0.00221   -0.00068    0.03491
  4 Cu    0.01402   -0.00389   -0.02860
  5 Cu   -0.00383    0.00582    0.01590
  6 Cu   -0.02469   -0.02465   -0.04589
  7 Cu    0.00361   -0.02487   -0.05508
  8 Cu    0.00845   -0.00577   -0.00322
  9 Cu    0.00533   -0.00398   -0.00667
 10 Cu    0.01448   -0.00225   -0.00298
 11 Cu    0.00779   -0.00315    0.00230
 12 Cu    0.04092   -0.07138    0.08143
 13 Cu    0.02149   -0.01802    0.01319
 14 Cu    0.01232   -0.01004   -0.01136
 15 Cu    0.02947   -0.01221   -0.01612
 16 Cu   -0.00418    0.00315    0.04997
 17 Cu    0.00596   -0.00206    0.04006
 18 Cu    0.00495    0.01004    0.02800
 19 Cu   -0.01304    0.00118    0.04240
 20 Cu   -0.00987   -0.05511   -0.00004
 21 Cu    0.01240   -0.01527   -0.01359
 22 Cu   -0.01735    0.01334   -0.06393
 23 Cu    0.00510   -0.00540   -0.00386
 24 Cu    0.00193   -0.00914   -0.00807
 25 Cu    0.00317   -0.01971    0.01656
 26 Cu    0.00283   -0.00820   -0.00848
 27 Cu    0.00738   -0.01614   -0.00620
 28 Cu    0.00686   -0.02787   -0.01861
 29 Cu    0.01460   -0.02834   -0.00655
 30 Cu   -0.00673    0.00102    0.04911
 31 Cu    0.00352   -0.00056    0.03817
 32 Cu    0.00835   -0.00578   -0.07892
 33 Cu    0.01444   -0.02739   -0.09879
 34 Cu    0.00134   -0.00708   -0.00839
 35 Cu    0.00641   -0.00131   -0.00873
 36 Cu    0.02806   -0.00312   -0.01725
 37 Cu    0.05583   -0.05699   -0.04548
 38 Cu    0.00199    0.00332    0.04266
 39 Cu    0.00892    0.00426    0.04962
 40 Cu   -0.00491   -0.01264   -0.05895
 41 Cu    0.01441   -0.02058   -0.06867
 42 Cu    0.00590   -0.00572   -0.03319
 43 Cu    0.00210   -0.00073   -0.00338
 44 Cu    0.00768   -0.00612   -0.00884
 45 Cu    0.01304   -0.01400   -0.01081
 46 Cu    0.00973   -0.00462   -0.00891
 47 Cu    0.01245   -0.01769   -0.01499
 48 H     0.04857    0.05916    0.10665
 49 H    -0.42698    0.45476   -0.46165
 50 H     0.09100    0.06715    0.10439
 51 H    -0.01642    0.01174   -0.00117
 52 H    -0.00441    0.00472    0.00313
 53 H    -0.01990   -0.01871    0.03443
 54 H    -0.01016   -0.01561    0.02056
 55 H    -0.02281   -0.00736    0.00551
 56 H    -0.03438   -0.01447    0.01887
 57 H     0.01001   -0.01042    0.00238
 58 H     0.00191   -0.00517    0.00781
 59 H    -0.00075   -0.00081    0.01544
 60 H    -0.00436   -0.00406   -0.00394
 61 H    -0.00024   -0.00495   -0.00317
 62 H     0.01341   -0.00455    0.00592
 63 H    -0.02150    0.02062    0.00731
 64 H    -0.00352    0.00025    0.00546
 65 H    -0.00071    0.00106    0.00439
 66 O     0.06435    0.08061    0.12903
 67 O    -0.01164    0.01945    0.00418
 68 O     0.00941   -0.01097    0.01339
 69 O    -0.04504    0.02405    0.02578
 70 O     0.00794   -0.00644    0.00657
 71 O    -0.00621   -0.01780   -0.00250
 72 O    -0.00532   -0.00301    0.00677
 73 O    -0.00013   -0.01216    0.00559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158464    1.466751   14.197674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447570    3.681428   14.183682    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749016    1.466225   14.198072    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029415    3.682002   14.206486    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334379    4.348710   16.397518    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032296    2.170983   16.337652    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735660    4.411546   16.267219    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473319    2.175186   16.283280    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736733    5.915864   14.192193    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021018    8.131614   14.191654    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302989    5.887908   14.218246    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584032    8.140250   14.182847    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592117    6.628632   16.273736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300790    8.832276   16.295403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028000    6.614722   16.308596    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304164    1.454709   14.194064    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588005    3.687250   14.178549    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181387    4.412195   16.256228    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612190    2.160690   16.296982    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163498    5.913832   14.186968    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452246    8.134033   14.178127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735306    8.852784   16.269781    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449147    6.634061   16.294537    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166591    8.848103   16.254008    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349797    1.829761   19.660972    ( 0.0000,  0.0000,  0.0000)
  49 H      6.978110    2.933136   17.542042    ( 0.0000,  0.0000,  0.0000)
  50 H      6.636847    2.517304   20.009987    ( 0.0000,  0.0000,  0.0000)
  51 H      3.013904    4.616322   19.658880    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189554    4.488641   18.588304    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739880    3.983839   19.653379    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375991    4.914656   18.529018    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745993    1.500215   20.270012    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668672    3.081156   20.297743    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362875    6.172960   19.670472    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354521    7.072343   18.567781    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096906    6.823604   20.115769    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020748    8.999828   19.659180    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194034    8.945828   18.579813    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803487    8.462603   19.699485    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368147    9.337361   18.530073    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661415    5.891695   20.073483    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599072    7.616639   20.080933    ( 0.0000,  0.0000,  0.0000)
  66 O      7.558814    2.691528   19.591341    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030833    4.564993   19.578297    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362734    0.384124   19.536384    ( 0.0000,  0.0000,  0.0000)
  69 O      5.181247    2.306174   20.663108    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492183    7.019666   19.566968    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036061    8.900416   19.572804    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322750    4.846417   19.531879    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102020    6.763616   20.459811    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:35:55  -4.97   +inf  -270.008805    3             
iter:   2  16:37:01  -6.31  -4.00  -270.008388    2             
iter:   3  16:38:07  -6.30  -4.15  -270.008257    2             
iter:   4  16:39:13  -5.82  -4.16  -270.008142    2             
iter:   5  16:40:20  -6.24  -4.33  -270.008246    2             
iter:   6  16:41:26  -6.62  -4.52  -270.008151    2             
iter:   7  16:42:32  -6.22  -4.68  -270.008129    2             
iter:   8  16:43:39  -7.91  -4.88  -270.008128    2             

Converged after 8 iterations.

Dipole moment: (43.333789, -3.459781, 0.071014) |e|*Ang

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

Kinetic:       -611.432153
Potential:     +457.858673
External:        +0.000000
XC:            -127.143721
Entropy (-ST):   -0.520658
Local:          +10.969402
--------------------------
Free energy:   -270.268457
Extrapolated:  -270.008128

Fermi level: -2.26587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52733    0.23295
  0   296     -2.49506    0.22705
  0   297     -2.34905    0.17419
  0   298     -2.01710    0.01918

  1   295     -2.60037    0.24148
  1   296     -2.55189    0.23646
  1   297     -2.44728    0.21497
  1   298     -2.36673    0.18319



Forces in eV/Ang:
  0 Cu    0.00314   -0.00826    0.03423
  1 Cu   -0.00084   -0.00303    0.05209
  2 Cu    0.00548   -0.00023    0.04128
  3 Cu   -0.00214   -0.00088    0.03721
  4 Cu    0.01347   -0.00390   -0.02716
  5 Cu   -0.00411    0.00574    0.01615
  6 Cu   -0.02422   -0.02456   -0.04497
  7 Cu    0.00357   -0.02482   -0.05378
  8 Cu    0.00779   -0.00612   -0.00331
  9 Cu    0.00599   -0.00316   -0.00665
 10 Cu    0.01483   -0.00256   -0.00284
 11 Cu    0.00752   -0.00300    0.00264
 12 Cu    0.04178   -0.07163    0.08069
 13 Cu    0.02101   -0.01854    0.01175
 14 Cu    0.01146   -0.00911   -0.01155
 15 Cu    0.02854   -0.01221   -0.01521
 16 Cu   -0.00442    0.00315    0.05108
 17 Cu    0.00575   -0.00216    0.04202
 18 Cu    0.00496    0.01018    0.02918
 19 Cu   -0.01298    0.00128    0.04355
 20 Cu   -0.00987   -0.05513    0.00100
 21 Cu    0.01255   -0.01513   -0.01216
 22 Cu   -0.01706    0.01335   -0.06296
 23 Cu    0.00490   -0.00601   -0.00275
 24 Cu    0.00231   -0.00862   -0.00831
 25 Cu    0.00296   -0.01980    0.01659
 26 Cu    0.00305   -0.00741   -0.00795
 27 Cu    0.00787   -0.01612   -0.00652
 28 Cu    0.00647   -0.02736   -0.01874
 29 Cu    0.01331   -0.02890   -0.00672
 30 Cu   -0.00713    0.00115    0.04961
 31 Cu    0.00321   -0.00060    0.03992
 32 Cu    0.00878   -0.00603   -0.07761
 33 Cu    0.01468   -0.02732   -0.09857
 34 Cu    0.00117   -0.00789   -0.00768
 35 Cu    0.00584   -0.00111   -0.00840
 36 Cu    0.02709   -0.00386   -0.01742
 37 Cu    0.05517   -0.05696   -0.04462
 38 Cu    0.00222    0.00324    0.04525
 39 Cu    0.00907    0.00426    0.05094
 40 Cu   -0.00470   -0.01278   -0.05744
 41 Cu    0.01434   -0.02089   -0.06769
 42 Cu    0.00566   -0.00581   -0.03201
 43 Cu    0.00230   -0.00117   -0.00343
 44 Cu    0.00694   -0.00564   -0.00917
 45 Cu    0.01303   -0.01362   -0.01084
 46 Cu    0.01027   -0.00525   -0.00960
 47 Cu    0.01203   -0.01743   -0.01333
 48 H     0.03589    0.07988    0.10357
 49 H    -0.42355    0.45669   -0.46122
 50 H     0.07959    0.06488    0.11096
 51 H    -0.01797    0.01302   -0.00189
 52 H    -0.00603    0.00524    0.01134
 53 H    -0.01891   -0.01930    0.03634
 54 H    -0.00868   -0.01444    0.01668
 55 H    -0.01863   -0.00127    0.01171
 56 H    -0.03848   -0.00849    0.01825
 57 H     0.01004   -0.01137    0.00296
 58 H     0.00201   -0.00489    0.01308
 59 H    -0.00174   -0.00406    0.01573
 60 H    -0.00421   -0.00495   -0.00246
 61 H    -0.00086   -0.00660    0.00193
 62 H     0.00976   -0.00969    0.00793
 63 H    -0.02102    0.01987    0.01428
 64 H    -0.00372   -0.00297    0.00309
 65 H     0.00017   -0.00304    0.00536
 66 O     0.09311    0.05944    0.12225
 67 O    -0.01285    0.01423   -0.00581
 68 O     0.01259   -0.00124    0.00139
 69 O    -0.04623    0.00399    0.02331
 70 O     0.00854   -0.00581    0.00102
 71 O    -0.00461   -0.01413   -0.00870
 72 O    -0.00460   -0.00213    0.01039
 73 O    -0.00020   -0.00043    0.00457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158513    1.466658   14.197587    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447614    3.681400   14.183660    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748961    1.466047   14.197858    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029536    3.682005   14.206489    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334538    4.348348   16.397700    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031835    2.170709   16.336853    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735802    4.411440   16.267255    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473359    2.175014   16.283191    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736843    5.915786   14.192240    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021079    8.131534   14.191698    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303077    5.887803   14.218305    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584052    8.140158   14.182727    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592192    6.628657   16.273791    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300852    8.832337   16.295364    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028193    6.614538   16.308726    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304278    1.454726   14.194104    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588045    3.687187   14.178542    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181403    4.411969   16.256342    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612050    2.160421   16.297022    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163564    5.913749   14.187078    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452360    8.133917   14.178156    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735345    8.852504   16.269942    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449225    6.633870   16.294707    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166669    8.848034   16.253904    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351628    1.830430   19.660437    ( 0.0000,  0.0000,  0.0000)
  49 H      6.982550    2.936452   17.542156    ( 0.0000,  0.0000,  0.0000)
  50 H      6.638384    2.516891   20.009787    ( 0.0000,  0.0000,  0.0000)
  51 H      3.014580    4.612066   19.658811    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189933    4.484475   18.588048    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739615    3.984236   19.652745    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377100    4.915423   18.529511    ( 0.0000,  0.0000,  0.0000)
  55 H      4.749052    1.498953   20.269165    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670435    3.079532   20.297642    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362568    6.173294   19.670524    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354268    7.072444   18.567687    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096287    6.823206   20.115550    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021635    9.000504   19.659493    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194465    8.945912   18.579660    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803564    8.462343   19.699801    ( 0.0000,  0.0000,  0.0000)
  63 H      1.368669    9.336932   18.530452    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661260    5.890512   20.073062    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598242    7.615583   20.080610    ( 0.0000,  0.0000,  0.0000)
  66 O      7.561277    2.691478   19.591751    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031420    4.560880   19.577779    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362971    0.384017   19.536619    ( 0.0000,  0.0000,  0.0000)
  69 O      5.183352    2.305359   20.662825    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491499    7.019726   19.566789    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036658    8.899738   19.572561    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322946    4.846624   19.532048    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101297    6.762343   20.459378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:24  -4.91   +inf  -270.008167    2             
iter:   2  16:46:30  -5.96  -3.89  -270.008028    2             
iter:   3  16:47:37  -6.65  -3.94  -270.007776    2             
iter:   4  16:48:43  -5.29  -4.17  -270.007892    3             
iter:   5  16:49:49  -6.63  -4.30  -270.007685    2             
iter:   6  16:50:55  -6.34  -4.51  -270.007605    2             
iter:   7  16:52:02  -6.37  -4.65  -270.007638    2             
iter:   8  16:53:08  -7.95  -4.80  -270.007630    2             

Converged after 8 iterations.

Dipole moment: (43.285485, -3.412416, 0.071696) |e|*Ang

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

Kinetic:       -611.445302
Potential:     +457.876086
External:        +0.000000
XC:            -127.153734
Entropy (-ST):   -0.520651
Local:          +10.975646
--------------------------
Free energy:   -270.267956
Extrapolated:  -270.007630

Fermi level: -2.26563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52698    0.23293
  0   296     -2.49481    0.22705
  0   297     -2.34881    0.17419
  0   298     -2.01684    0.01918

  1   295     -2.60014    0.24149
  1   296     -2.55155    0.23645
  1   297     -2.44696    0.21494
  1   298     -2.36649    0.18319



Forces in eV/Ang:
  0 Cu    0.00266   -0.00842    0.03359
  1 Cu   -0.00105   -0.00264    0.05295
  2 Cu    0.00563   -0.00071    0.04097
  3 Cu   -0.00223   -0.00081    0.03593
  4 Cu    0.01431   -0.00345   -0.02818
  5 Cu   -0.00406    0.00507    0.01523
  6 Cu   -0.02478   -0.02483   -0.04603
  7 Cu    0.00432   -0.02519   -0.05476
  8 Cu    0.00821   -0.00540   -0.00322
  9 Cu    0.00493   -0.00401   -0.00635
 10 Cu    0.01404   -0.00200   -0.00380
 11 Cu    0.00741   -0.00337    0.00146
 12 Cu    0.04133   -0.07134    0.08110
 13 Cu    0.02059   -0.01824    0.01326
 14 Cu    0.01152   -0.00992   -0.01288
 15 Cu    0.02853   -0.01236   -0.01694
 16 Cu   -0.00422    0.00321    0.05109
 17 Cu    0.00589   -0.00212    0.04109
 18 Cu    0.00496    0.01015    0.02893
 19 Cu   -0.01303    0.00121    0.04357
 20 Cu   -0.01016   -0.05528    0.00023
 21 Cu    0.01262   -0.01518   -0.01313
 22 Cu   -0.01720    0.01358   -0.06315
 23 Cu    0.00465   -0.00507   -0.00425
 24 Cu    0.00190   -0.00936   -0.00947
 25 Cu    0.00321   -0.01929    0.01612
 26 Cu    0.00325   -0.00794   -0.00827
 27 Cu    0.00779   -0.01627   -0.00743
 28 Cu    0.00647   -0.02852   -0.01817
 29 Cu    0.01397   -0.02828   -0.00727
 30 Cu   -0.00680    0.00102    0.05019
 31 Cu    0.00350   -0.00063    0.03906
 32 Cu    0.00804   -0.00571   -0.07912
 33 Cu    0.01450   -0.02745   -0.09854
 34 Cu    0.00105   -0.00776   -0.00952
 35 Cu    0.00695   -0.00112   -0.00971
 36 Cu    0.02748   -0.00366   -0.01805
 37 Cu    0.05488   -0.05634   -0.04615
 38 Cu    0.00204    0.00341    0.04374
 39 Cu    0.00898    0.00433    0.05049
 40 Cu   -0.00455   -0.01308   -0.05827
 41 Cu    0.01462   -0.02068   -0.06822
 42 Cu    0.00592   -0.00561   -0.03250
 43 Cu    0.00196   -0.00108   -0.00376
 44 Cu    0.00688   -0.00608   -0.00981
 45 Cu    0.01256   -0.01341   -0.01188
 46 Cu    0.00953   -0.00478   -0.01015
 47 Cu    0.01209   -0.01783   -0.01351
 48 H     0.05462    0.04706    0.10539
 49 H    -0.42124    0.45905   -0.46049
 50 H     0.09602    0.06836    0.10457
 51 H    -0.01724    0.01549   -0.00330
 52 H    -0.00473    0.00431    0.00130
 53 H    -0.01807   -0.02285    0.03782
 54 H    -0.00815   -0.01304    0.01009
 55 H    -0.01655    0.00383    0.01663
 56 H    -0.05023    0.00909    0.01084
 57 H     0.01016   -0.01215    0.00258
 58 H     0.00110   -0.00435    0.00786
 59 H    -0.00116   -0.00754    0.01466
 60 H    -0.00738   -0.00664   -0.00262
 61 H    -0.00063   -0.00817   -0.00197
 62 H     0.01489   -0.00192    0.00635
 63 H    -0.02045    0.01893    0.00894
 64 H    -0.00248   -0.00490    0.00160
 65 H     0.00045   -0.00553    0.00476
 66 O     0.05202    0.09242    0.12619
 67 O    -0.01748    0.01738    0.00736
 68 O     0.01199   -0.01444    0.00836
 69 O    -0.03442   -0.02331    0.02858
 70 O     0.01214   -0.00560    0.00898
 71 O    -0.00260   -0.00964   -0.00256
 72 O    -0.00310    0.00221    0.01709
 73 O    -0.00304    0.00529    0.00487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158535    1.466588   14.197540    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447658    3.681305   14.183582    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748879    1.465844   14.197556    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029676    3.681929   14.206430    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334706    4.347880   16.397964    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031315    2.170355   16.336070    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735947    4.411243   16.267174    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473378    2.174770   16.282998    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736952    5.915727   14.192232    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021147    8.131414   14.191633    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303193    5.887636   14.218353    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584106    8.140037   14.182526    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592320    6.628654   16.273810    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300913    8.832316   16.295311    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028418    6.614296   16.308808    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304427    1.454722   14.194154    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588140    3.687061   14.178584    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181482    4.411698   16.256407    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611840    2.160103   16.297221    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163626    5.913639   14.187125    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452428    8.133803   14.178093    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735338    8.852172   16.270021    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449304    6.633648   16.294810    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166746    8.847911   16.253817    ( 0.0000,  0.0000,  0.0000)
  48 H      0.354060    1.830373   19.658342    ( 0.0000,  0.0000,  0.0000)
  49 H      6.987344    2.940533   17.542282    ( 0.0000,  0.0000,  0.0000)
  50 H      6.640625    2.516442   20.009228    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015263    4.606934   19.658501    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190376    4.479436   18.587459    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739374    3.984557   19.652067    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378734    4.916500   18.529900    ( 0.0000,  0.0000,  0.0000)
  55 H      4.752846    1.497561   20.269201    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671639    3.078271   20.298175    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362273    6.173563   19.670597    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354086    7.072692   18.567551    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095695    6.822479   20.115361    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022788    9.001495   19.660116    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194905    8.945947   18.579306    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804059    8.462395   19.700176    ( 0.0000,  0.0000,  0.0000)
  63 H      1.369710    9.336208   18.530619    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661270    5.888999   20.072385    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597357    7.614113   20.080168    ( 0.0000,  0.0000,  0.0000)
  66 O      7.562927    2.692719   19.592103    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031796    4.555645   19.577550    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363218    0.383776   19.536850    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186537    2.303173   20.662828    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491038    7.019798   19.566872    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037544    8.899155   19.572352    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323267    4.847038   19.532636    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100425    6.761185   20.458819    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:53  -4.71   +inf  -270.007908    3             
iter:   2  16:56:00  -6.19  -3.94  -270.007482    2             
iter:   3  16:57:06  -5.10  -4.03  -270.007325    3             
iter:   4  16:58:12  -6.54  -4.15  -270.007242    2             
iter:   5  16:59:19  -6.39  -4.22  -270.007133    2             
iter:   6  17:00:25  -6.60  -4.43  -270.007124    2             
iter:   7  17:01:31  -6.51  -4.58  -270.007103    2             
iter:   8  17:02:38  -7.56  -4.63  -270.007089    2             

Converged after 8 iterations.

Dipole moment: (43.259651, -3.372861, 0.071862) |e|*Ang

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

Kinetic:       -611.343489
Potential:     +457.774483
External:        +0.000000
XC:            -127.149340
Entropy (-ST):   -0.520716
Local:          +10.971615
--------------------------
Free energy:   -270.267448
Extrapolated:  -270.007089

Fermi level: -2.26608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52736    0.23292
  0   296     -2.49533    0.22706
  0   297     -2.34931    0.17421
  0   298     -2.01717    0.01916

  1   295     -2.60071    0.24150
  1   296     -2.55205    0.23646
  1   297     -2.44732    0.21491
  1   298     -2.36690    0.18317



Forces in eV/Ang:
  0 Cu    0.00317   -0.00870    0.03194
  1 Cu   -0.00070   -0.00304    0.04906
  2 Cu    0.00559   -0.00059    0.03867
  3 Cu   -0.00209   -0.00095    0.03506
  4 Cu    0.01364   -0.00326   -0.02888
  5 Cu   -0.00460    0.00498    0.01316
  6 Cu   -0.02394   -0.02426   -0.04698
  7 Cu    0.00424   -0.02523   -0.05531
  8 Cu    0.00786   -0.00632   -0.00265
  9 Cu    0.00589   -0.00284   -0.00575
 10 Cu    0.01477   -0.00285   -0.00230
 11 Cu    0.00709   -0.00256    0.00238
 12 Cu    0.04448   -0.07058    0.07791
 13 Cu    0.01861   -0.01931    0.00751
 14 Cu    0.00997   -0.00870   -0.01617
 15 Cu    0.02731   -0.01236   -0.01802
 16 Cu   -0.00456    0.00373    0.04837
 17 Cu    0.00553   -0.00247    0.03972
 18 Cu    0.00500    0.01086    0.02641
 19 Cu   -0.01285    0.00111    0.04102
 20 Cu   -0.01016   -0.05595   -0.00106
 21 Cu    0.01289   -0.01462   -0.01378
 22 Cu   -0.01706    0.01363   -0.06478
 23 Cu    0.00503   -0.00560   -0.00278
 24 Cu    0.00217   -0.00886   -0.00782
 25 Cu    0.00279   -0.01888    0.01696
 26 Cu    0.00274   -0.00753   -0.00615
 27 Cu    0.00762   -0.01674   -0.01053
 28 Cu    0.00537   -0.02997   -0.02310
 29 Cu    0.01327   -0.02775   -0.01144
 30 Cu   -0.00728    0.00061    0.04664
 31 Cu    0.00300   -0.00047    0.03736
 32 Cu    0.00876   -0.00623   -0.07972
 33 Cu    0.01465   -0.02706   -0.10117
 34 Cu    0.00018   -0.00913   -0.00824
 35 Cu    0.00573   -0.00018   -0.00904
 36 Cu    0.02484   -0.00486   -0.01675
 37 Cu    0.05584   -0.05483   -0.04824
 38 Cu    0.00232    0.00378    0.04313
 39 Cu    0.00916    0.00405    0.04822
 40 Cu   -0.00440   -0.01360   -0.05950
 41 Cu    0.01461   -0.02152   -0.07013
 42 Cu    0.00577   -0.00544   -0.03413
 43 Cu    0.00198   -0.00137   -0.00298
 44 Cu    0.00699   -0.00568   -0.00858
 45 Cu    0.01281   -0.01354   -0.01655
 46 Cu    0.00985   -0.00499   -0.01361
 47 Cu    0.01198   -0.01812   -0.01731
 48 H     0.02939    0.09094    0.10287
 49 H    -0.41694    0.46113   -0.46015
 50 H     0.07772    0.06740    0.11478
 51 H    -0.02680    0.01870   -0.00141
 52 H    -0.00654    0.00314    0.01336
 53 H    -0.01558   -0.02149    0.03963
 54 H    -0.00964   -0.01359    0.02284
 55 H    -0.03294   -0.02434    0.00513
 56 H    -0.01960   -0.03638    0.03173
 57 H     0.01221   -0.01561    0.00311
 58 H     0.00179   -0.00489    0.01483
 59 H    -0.00138   -0.00783    0.01416
 60 H    -0.00468   -0.00867   -0.00365
 61 H    -0.00198   -0.00940    0.00148
 62 H     0.00703   -0.01094    0.00880
 63 H    -0.01998    0.01761    0.00953
 64 H     0.00054    0.00117    0.00593
 65 H    -0.00272    0.00133    0.00031
 66 O     0.10670    0.04647    0.11740
 67 O    -0.00546    0.01353   -0.00279
 68 O     0.01841    0.00369    0.00419
 69 O    -0.05628    0.05560    0.02247
 70 O     0.00814   -0.00328    0.00336
 71 O    -0.00916   -0.00559   -0.00460
 72 O    -0.00148    0.00018    0.00087
 73 O    -0.00149   -0.01323    0.00447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158512    1.466496   14.197582    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447759    3.681193   14.183467    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748825    1.465579   14.197258    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029817    3.681802   14.206352    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335054    4.347359   16.398126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030673    2.169881   16.335071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736004    4.411014   16.266760    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473320    2.174455   16.282633    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737079    5.915666   14.192239    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021243    8.131285   14.191527    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303313    5.887423   14.218434    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584175    8.139916   14.182361    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592504    6.628585   16.273606    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300925    8.832106   16.294958    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028641    6.614031   16.308583    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304560    1.454615   14.194284    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588229    3.686916   14.178718    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181506    4.411326   16.256473    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611637    2.159842   16.297484    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163687    5.913483   14.187134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452448    8.133729   14.177992    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735302    8.851806   16.269731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449400    6.633395   16.294625    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166821    8.847717   16.253554    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355815    1.831935   19.654295    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992335    2.945310   17.542427    ( 0.0000,  0.0000,  0.0000)
  50 H      6.642700    2.515858   20.008880    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015403    4.601004   19.658023    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190768    4.473161   18.587225    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739372    3.984910   19.651417    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380885    4.917986   18.530837    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756663    1.494452   20.269891    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673944    3.074914   20.300767    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362099    6.173535   19.670709    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354015    7.073082   18.567759    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095131    6.821324   20.115144    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024332    9.002633   19.661001    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195292    8.945831   18.578952    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804589    8.462306   19.700759    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371352    9.335076   18.530581    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661634    5.887386   20.071657    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596253    7.612499   20.079281    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566580    2.692907   19.591770    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032555    4.549031   19.577108    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363840    0.384358   19.536856    ( 0.0000,  0.0000,  0.0000)
  69 O      5.189913    2.303567   20.662932    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490627    7.019992   19.566964    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038409    8.898930   19.572110    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323874    4.847620   19.532789    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099481    6.759147   20.458068    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:04  -4.41   +inf  -270.010550    3             
iter:   2  17:07:11  -5.10  -3.45  -270.008428    3             
iter:   3  17:08:17  -5.78  -3.58  -270.007101    2             
iter:   4  17:09:23  -5.28  -3.87  -270.006560    3             
iter:   5  17:10:29  -5.58  -4.03  -270.006746    2             
iter:   6  17:11:36  -6.25  -4.18  -270.006525    2             
iter:   7  17:12:42  -5.49  -4.35  -270.006515    2             
iter:   8  17:13:48  -6.93  -4.55  -270.006532    2             
iter:   9  17:14:54  -6.17  -4.55  -270.006432    2             
iter:  10  17:16:01  -7.34  -4.88  -270.006431    2             
iter:  11  17:17:07  -7.89  -4.91  -270.006419    2             

Converged after 11 iterations.

Dipole moment: (43.174117, -3.330217, 0.072130) |e|*Ang

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

Kinetic:       -611.437672
Potential:     +457.867892
External:        +0.000000
XC:            -127.152587
Entropy (-ST):   -0.520647
Local:          +10.976271
--------------------------
Free energy:   -270.266743
Extrapolated:  -270.006419

Fermi level: -2.26526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52619    0.23287
  0   296     -2.49439    0.22704
  0   297     -2.34840    0.17416
  0   298     -2.01655    0.01919

  1   295     -2.59996    0.24150
  1   296     -2.55109    0.23644
  1   297     -2.44662    0.21495
  1   298     -2.36621    0.18323



Forces in eV/Ang:
  0 Cu    0.00285   -0.00813    0.03339
  1 Cu   -0.00085   -0.00301    0.05132
  2 Cu    0.00572   -0.00011    0.04046
  3 Cu   -0.00224   -0.00105    0.03621
  4 Cu    0.01406   -0.00352   -0.02835
  5 Cu   -0.00488    0.00511    0.01351
  6 Cu   -0.02399   -0.02515   -0.04571
  7 Cu    0.00487   -0.02484   -0.05438
  8 Cu    0.00811   -0.00619   -0.00304
  9 Cu    0.00535   -0.00401   -0.00470
 10 Cu    0.01425   -0.00210   -0.00249
 11 Cu    0.00704   -0.00339    0.00259
 12 Cu    0.04457   -0.06929    0.08166
 13 Cu    0.01608   -0.01858    0.01085
 14 Cu    0.01016   -0.01088   -0.01129
 15 Cu    0.02635   -0.01128   -0.01202
 16 Cu   -0.00442    0.00305    0.05022
 17 Cu    0.00571   -0.00223    0.04092
 18 Cu    0.00490    0.01013    0.02807
 19 Cu   -0.01297    0.00129    0.04276
 20 Cu   -0.01007   -0.05570   -0.00035
 21 Cu    0.01290   -0.01523   -0.01278
 22 Cu   -0.01701    0.01301   -0.06335
 23 Cu    0.00485   -0.00570   -0.00323
 24 Cu    0.00173   -0.00865   -0.00775
 25 Cu    0.00268   -0.01876    0.01700
 26 Cu    0.00278   -0.00734   -0.00586
 27 Cu    0.00720   -0.01771   -0.00547
 28 Cu    0.00540   -0.03019   -0.01877
 29 Cu    0.01370   -0.02733   -0.00789
 30 Cu   -0.00710    0.00131    0.04881
 31 Cu    0.00330   -0.00068    0.03884
 32 Cu    0.00848   -0.00547   -0.07891
 33 Cu    0.01450   -0.02784   -0.09950
 34 Cu   -0.00002   -0.00860   -0.00925
 35 Cu    0.00604   -0.00129   -0.00963
 36 Cu    0.02429   -0.00696   -0.01127
 37 Cu    0.05778   -0.05358   -0.04569
 38 Cu    0.00229    0.00321    0.04422
 39 Cu    0.00909    0.00428    0.04967
 40 Cu   -0.00420   -0.01340   -0.05877
 41 Cu    0.01446   -0.02098   -0.06893
 42 Cu    0.00597   -0.00589   -0.03316
 43 Cu    0.00215   -0.00156   -0.00243
 44 Cu    0.00718   -0.00565   -0.00842
 45 Cu    0.01273   -0.01306   -0.01158
 46 Cu    0.00938   -0.00472   -0.01048
 47 Cu    0.01174   -0.01707   -0.01197
 48 H     0.07534    0.01344    0.11306
 49 H    -0.41395    0.46225   -0.46097
 50 H     0.11472    0.07830    0.09757
 51 H    -0.00196    0.02479   -0.00271
 52 H    -0.00485    0.00342    0.00625
 53 H    -0.00865   -0.01942    0.03644
 54 H    -0.01176   -0.01357    0.00159
 55 H     0.00335    0.05698    0.04167
 56 H    -0.08711    0.06277   -0.02027
 57 H     0.00989   -0.00953    0.00160
 58 H     0.00102   -0.00443    0.00948
 59 H    -0.00208   -0.00776    0.01319
 60 H    -0.02093   -0.00925   -0.00568
 61 H    -0.00344   -0.00906    0.00090
 62 H     0.02068    0.01151    0.00368
 63 H    -0.02016    0.01701    0.00802
 64 H    -0.00588   -0.01121    0.00156
 65 H     0.00289   -0.00548    0.00302
 66 O     0.01764    0.12583    0.13043
 67 O    -0.03956    0.02359    0.00314
 68 O     0.00924   -0.02927    0.00532
 69 O    -0.02031   -0.14563    0.03540
 70 O     0.01291   -0.01033    0.01058
 71 O     0.01054   -0.00380    0.00062
 72 O    -0.00693   -0.00707    0.02392
 73 O     0.00204    0.01205    0.00529

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158507    1.466494   14.197596    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447764    3.681177   14.183470    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748830    1.465579   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029815    3.681783   14.206351    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335089    4.347370   16.398144    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030637    2.169873   16.335089    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735990    4.410987   16.266747    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473298    2.174457   16.282667    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737080    5.915666   14.192235    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021243    8.131287   14.191517    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303312    5.887416   14.218440    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584181    8.139921   14.182374    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592512    6.628558   16.273618    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300918    8.832065   16.294949    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028643    6.614034   16.308560    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304553    1.454599   14.194288    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588232    3.686901   14.178727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181493    4.411289   16.256533    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611666    2.159872   16.297516    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163689    5.913473   14.187129    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452441    8.133740   14.177985    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735300    8.851811   16.269714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449400    6.633395   16.294600    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166818    8.847717   16.253585    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356195    1.831397   19.654026    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992297    2.945386   17.542413    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643085    2.515939   20.008745    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015565    4.600931   19.657982    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190778    4.472868   18.587234    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739514    3.984954   19.651376    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380966    4.918087   18.530703    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757083    1.494974   20.270476    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673454    3.075566   20.300652    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362102    6.173542   19.670698    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354026    7.073115   18.567775    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095131    6.821233   20.115119    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024222    9.002636   19.661021    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195266    8.945800   18.578961    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804740    8.462536   19.700746    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371467    9.334982   18.530523    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661629    5.887219   20.071598    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596273    7.612389   20.079206    ( 0.0000,  0.0000,  0.0000)
  66 O      7.565958    2.693579   19.591746    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032253    4.548901   19.577151    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363816    0.384145   19.536823    ( 0.0000,  0.0000,  0.0000)
  69 O      5.190396    2.301876   20.663123    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490690    7.019933   19.567047    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038612    8.899026   19.572166    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323878    4.847575   19.532954    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099506    6.759235   20.458032    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:18:52  -5.64   +inf  -270.006894    3             
iter:   2  17:19:58  -6.61  -4.14  -270.006838    2             
iter:   3  17:21:04  -6.93  -4.25  -270.006748    2             
iter:   4  17:22:11  -6.13  -4.35  -270.006734    3             
iter:   5  17:23:17  -6.94  -4.48  -270.006734    2             
iter:   6  17:24:23  -6.77  -4.71  -270.006704    2             
iter:   7  17:25:30  -6.89  -5.00  -270.006700    2             
iter:   8  17:26:36  -7.97  -4.99  -270.006693    2             

Converged after 8 iterations.

Dipole moment: (43.192536, -3.341043, 0.072026) |e|*Ang

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

Kinetic:       -611.403306
Potential:     +457.834079
External:        +0.000000
XC:            -127.147071
Entropy (-ST):   -0.520665
Local:          +10.969936
--------------------------
Free energy:   -270.267025
Extrapolated:  -270.006693

Fermi level: -2.26553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52653    0.23288
  0   296     -2.49467    0.22704
  0   297     -2.34869    0.17417
  0   298     -2.01679    0.01919

  1   295     -2.60023    0.24150
  1   296     -2.55132    0.23643
  1   297     -2.44686    0.21494
  1   298     -2.36647    0.18323



Forces in eV/Ang:
  0 Cu    0.00267   -0.00818    0.03288
  1 Cu   -0.00094   -0.00273    0.05165
  2 Cu    0.00571   -0.00035    0.04009
  3 Cu   -0.00227   -0.00091    0.03531
  4 Cu    0.01446   -0.00327   -0.02900
  5 Cu   -0.00476    0.00497    0.01338
  6 Cu   -0.02423   -0.02513   -0.04619
  7 Cu    0.00512   -0.02497   -0.05503
  8 Cu    0.00804   -0.00615   -0.00384
  9 Cu    0.00495   -0.00393   -0.00578
 10 Cu    0.01420   -0.00199   -0.00321
 11 Cu    0.00741   -0.00335    0.00189
 12 Cu    0.04330   -0.06931    0.08083
 13 Cu    0.01645   -0.01887    0.00946
 14 Cu    0.01184   -0.01004   -0.01267
 15 Cu    0.02741   -0.01241   -0.01421
 16 Cu   -0.00426    0.00304    0.05005
 17 Cu    0.00578   -0.00229    0.04029
 18 Cu    0.00491    0.01009    0.02787
 19 Cu   -0.01295    0.00116    0.04257
 20 Cu   -0.01016   -0.05584   -0.00063
 21 Cu    0.01297   -0.01533   -0.01331
 22 Cu   -0.01716    0.01307   -0.06339
 23 Cu    0.00483   -0.00539   -0.00401
 24 Cu    0.00163   -0.00912   -0.00821
 25 Cu    0.00282   -0.01881    0.01640
 26 Cu    0.00284   -0.00786   -0.00645
 27 Cu    0.00706   -0.01642   -0.00648
 28 Cu    0.00553   -0.03062   -0.01914
 29 Cu    0.01369   -0.02722   -0.00820
 30 Cu   -0.00690    0.00126    0.04895
 31 Cu    0.00342   -0.00060    0.03821
 32 Cu    0.00809   -0.00529   -0.07953
 33 Cu    0.01434   -0.02775   -0.09944
 34 Cu    0.00015   -0.00827   -0.00947
 35 Cu    0.00612   -0.00115   -0.01088
 36 Cu    0.02459   -0.00531   -0.01374
 37 Cu    0.05707   -0.05421   -0.04710
 38 Cu    0.00212    0.00326    0.04315
 39 Cu    0.00900    0.00422    0.04934
 40 Cu   -0.00429   -0.01358   -0.05917
 41 Cu    0.01466   -0.02092   -0.06924
 42 Cu    0.00604   -0.00586   -0.03330
 43 Cu    0.00211   -0.00142   -0.00300
 44 Cu    0.00726   -0.00633   -0.00887
 45 Cu    0.01318   -0.01439   -0.01175
 46 Cu    0.00966   -0.00429   -0.01114
 47 Cu    0.01136   -0.01846   -0.01363
 48 H     0.04471    0.06259    0.11219
 49 H    -0.41515    0.46106   -0.46066
 50 H     0.09001    0.07376    0.10823
 51 H    -0.01810    0.02812   -0.00066
 52 H    -0.00567    0.00635    0.00925
 53 H    -0.01165   -0.02186    0.03770
 54 H    -0.01423   -0.01549    0.01269
 55 H    -0.03091   -0.00258    0.01262
 56 H    -0.03884   -0.00877    0.01262
 57 H     0.01107   -0.01166    0.00205
 58 H     0.00142   -0.00506    0.01246
 59 H    -0.00012   -0.00630    0.01285
 60 H    -0.01025   -0.01118   -0.00676
 61 H    -0.00354   -0.00899    0.00254
 62 H     0.01119   -0.00162    0.00628
 63 H    -0.02120    0.01745    0.00844
 64 H    -0.00250   -0.00343    0.00569
 65 H     0.00175    0.00003    0.00176
 66 O     0.07239    0.07507    0.12266
 67 O    -0.01644    0.00776    0.00554
 68 O     0.01665   -0.00914    0.00386
 69 O    -0.04206    0.00009    0.03098
 70 O     0.01014   -0.00832    0.00707
 71 O    -0.00557   -0.00864   -0.00293
 72 O    -0.00281   -0.00267    0.01198
 73 O     0.00006   -0.00072    0.00263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158496    1.466489   14.197614    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447771    3.681143   14.183461    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748840    1.465582   14.197257    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029818    3.681740   14.206336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335147    4.347397   16.398169    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030561    2.169851   16.335109    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735984    4.410939   16.266696    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473264    2.174445   16.282712    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737082    5.915672   14.192213    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021242    8.131285   14.191489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303311    5.887401   14.218442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584193    8.139923   14.182393    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592527    6.628519   16.273631    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300905    8.831965   16.294922    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028648    6.614044   16.308502    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304540    1.454569   14.194292    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588239    3.686870   14.178726    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181468    4.411229   16.256629    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611722    2.159932   16.297565    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163694    5.913453   14.187107    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452425    8.133754   14.177964    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735302    8.851801   16.269672    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449405    6.633404   16.294533    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166806    8.847697   16.253627    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356576    1.830942   19.653403    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992198    2.945529   17.542393    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643569    2.516051   20.008604    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015689    4.600817   19.657922    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190789    4.472242   18.587306    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739785    3.985012   19.651298    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381112    4.918288   18.530573    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757527    1.495264   20.271368    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673080    3.075959   20.300890    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362127    6.173526   19.670682    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354056    7.073180   18.567856    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095160    6.821047   20.115057    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024133    9.002615   19.661051    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195207    8.945732   18.579003    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804932    8.462855   19.700756    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371711    9.334774   18.530396    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661666    5.886956   20.071524    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596303    7.612219   20.079019    ( 0.0000,  0.0000,  0.0000)
  66 O      7.565400    2.694307   19.591567    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031922    4.548357   19.577279    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363879    0.383978   19.536723    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191162    2.300236   20.663485    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490789    7.019832   19.567182    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038830    8.899168   19.572245    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323952    4.847542   19.533142    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099534    6.759244   20.457911    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:21  -5.40   +inf  -270.007099    3             
iter:   2  17:29:28  -6.04  -3.93  -270.006737    2             
iter:   3  17:30:34  -6.68  -4.04  -270.006604    2             
iter:   4  17:31:40  -5.73  -4.38  -270.006541    3             
iter:   5  17:32:46  -6.89  -4.50  -270.006541    2             
iter:   6  17:33:53  -6.64  -4.74  -270.006500    2             
iter:   7  17:34:59  -6.58  -4.92  -270.006500    2             
iter:   8  17:36:05  -8.12  -5.07  -270.006501    2             

Converged after 8 iterations.

Dipole moment: (43.207231, -3.349028, 0.070798) |e|*Ang

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

Kinetic:       -611.494978
Potential:     +457.908401
External:        +0.000000
XC:            -127.130354
Entropy (-ST):   -0.520646
Local:          +10.970753
--------------------------
Free energy:   -270.266824
Extrapolated:  -270.006501

Fermi level: -2.26614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52710    0.23287
  0   296     -2.49530    0.22704
  0   297     -2.34928    0.17416
  0   298     -2.01744    0.01919

  1   295     -2.60088    0.24150
  1   296     -2.55199    0.23644
  1   297     -2.44754    0.21496
  1   298     -2.36713    0.18325



Forces in eV/Ang:
  0 Cu    0.00296   -0.00823    0.03389
  1 Cu   -0.00077   -0.00308    0.05139
  2 Cu    0.00568   -0.00012    0.04090
  3 Cu   -0.00219   -0.00108    0.03689
  4 Cu    0.01377   -0.00339   -0.02812
  5 Cu   -0.00505    0.00515    0.01365
  6 Cu   -0.02362   -0.02487   -0.04529
  7 Cu    0.00480   -0.02491   -0.05431
  8 Cu    0.00778   -0.00660   -0.00372
  9 Cu    0.00546   -0.00306   -0.00531
 10 Cu    0.01433   -0.00232   -0.00236
 11 Cu    0.00731   -0.00275    0.00281
 12 Cu    0.04314   -0.06924    0.08202
 13 Cu    0.01665   -0.01897    0.01001
 14 Cu    0.01137   -0.00922   -0.01019
 15 Cu    0.02715   -0.01215   -0.01179
 16 Cu   -0.00449    0.00319    0.05063
 17 Cu    0.00566   -0.00228    0.04167
 18 Cu    0.00493    0.01033    0.02859
 19 Cu   -0.01295    0.00126    0.04316
 20 Cu   -0.00994   -0.05599   -0.00006
 21 Cu    0.01304   -0.01507   -0.01239
 22 Cu   -0.01697    0.01302   -0.06293
 23 Cu    0.00480   -0.00625   -0.00288
 24 Cu    0.00188   -0.00876   -0.00750
 25 Cu    0.00274   -0.01894    0.01652
 26 Cu    0.00281   -0.00762   -0.00592
 27 Cu    0.00734   -0.01652   -0.00470
 28 Cu    0.00561   -0.02924   -0.01804
 29 Cu    0.01273   -0.02795   -0.00623
 30 Cu   -0.00715    0.00118    0.04898
 31 Cu    0.00316   -0.00067    0.03943
 32 Cu    0.00871   -0.00564   -0.07835
 33 Cu    0.01447   -0.02758   -0.09933
 34 Cu    0.00034   -0.00843   -0.00810
 35 Cu    0.00559   -0.00089   -0.01016
 36 Cu    0.02466   -0.00537   -0.01111
 37 Cu    0.05683   -0.05519   -0.04573
 38 Cu    0.00233    0.00333    0.04505
 39 Cu    0.00912    0.00425    0.05021
 40 Cu   -0.00429   -0.01364   -0.05839
 41 Cu    0.01442   -0.02130   -0.06889
 42 Cu    0.00580   -0.00587   -0.03279
 43 Cu    0.00229   -0.00172   -0.00254
 44 Cu    0.00704   -0.00612   -0.00837
 45 Cu    0.01317   -0.01422   -0.01002
 46 Cu    0.01014   -0.00511   -0.00915
 47 Cu    0.01115   -0.01794   -0.01232
 48 H     0.01601    0.11110    0.10824
 49 H    -0.41470    0.46101   -0.46027
 50 H     0.06887    0.06891    0.11777
 51 H    -0.03410    0.02778    0.00090
 52 H    -0.00665    0.00518    0.01282
 53 H    -0.01584   -0.02472    0.03890
 54 H    -0.01492   -0.01652    0.02479
 55 H    -0.05709   -0.05609   -0.01199
 56 H     0.00653   -0.07534    0.04456
 57 H     0.01294   -0.01478    0.00297
 58 H     0.00202   -0.00540    0.01557
 59 H     0.00116   -0.00540    0.01268
 60 H     0.00120   -0.01216   -0.00686
 61 H    -0.00287   -0.00865    0.00316
 62 H     0.00196   -0.01500    0.00912
 63 H    -0.02091    0.01669    0.00827
 64 H     0.00014    0.00291    0.00898
 65 H     0.00032    0.00402    0.00035
 66 O     0.12490    0.02920    0.11358
 67 O     0.00434    0.00306    0.00165
 68 O     0.02329    0.00820    0.00046
 69 O    -0.06445    0.12837    0.02611
 70 O     0.00685   -0.00472    0.00217
 71 O    -0.01987   -0.01229   -0.00554
 72 O     0.00205    0.00315   -0.00233
 73 O    -0.00261   -0.01309    0.00124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158494    1.466487   14.197615    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447772    3.681143   14.183460    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748842    1.465581   14.197259    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029818    3.681738   14.206336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335151    4.347399   16.398174    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030554    2.169848   16.335111    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735984    4.410937   16.266696    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473261    2.174443   16.282721    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737082    5.915670   14.192212    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021243    8.131285   14.191488    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303311    5.887399   14.218442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584195    8.139923   14.182396    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592529    6.628516   16.273636    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300904    8.831958   16.294922    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028646    6.614043   16.308501    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304539    1.454566   14.194296    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588239    3.686868   14.178726    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181466    4.411225   16.256644    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611727    2.159935   16.297571    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163695    5.913450   14.187105    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452423    8.133755   14.177962    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735302    8.851799   16.269672    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449407    6.633403   16.294531    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166804    8.847695   16.253633    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356501    1.831086   19.653326    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992187    2.945542   17.542391    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643531    2.516044   20.008628    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015641    4.600809   19.657923    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190788    4.472174   18.587328    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739797    3.985007   19.651294    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381123    4.918304   18.530606    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757468    1.495085   20.271363    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673219    3.075740   20.301038    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362137    6.173515   19.670683    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354062    7.073185   18.567876    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095168    6.821031   20.115049    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024166    9.002609   19.661052    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195203    8.945727   18.579010    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804915    8.462837   19.700768    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371737    9.334749   18.530382    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661680    5.886954   20.071528    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596302    7.612217   20.078995    ( 0.0000,  0.0000,  0.0000)
  66 O      7.565550    2.694197   19.591514    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031970    4.548267   19.577284    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363914    0.384032   19.536701    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191159    2.300569   20.663504    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490787    7.019833   19.567179    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038797    8.899167   19.572244    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323978    4.847559   19.533108    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099527    6.759198   20.457890    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:37:50  -5.39   +inf  -270.007094    2             
iter:   2  17:38:57  -6.17  -4.11  -270.006909    2             
iter:   3  17:40:03  -6.81  -4.19  -270.006703    2             
iter:   4  17:41:09  -5.88  -4.74  -270.006597    2             
iter:   5  17:42:16  -7.81  -5.14  -270.006598    2             

Converged after 5 iterations.

Dipole moment: (43.202761, -3.347059, 0.070848) |e|*Ang

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

Kinetic:       -611.474137
Potential:     +457.888934
External:        +0.000000
XC:            -127.134781
Entropy (-ST):   -0.520639
Local:          +10.973705
--------------------------
Free energy:   -270.266918
Extrapolated:  -270.006598

Fermi level: -2.26595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52692    0.23287
  0   296     -2.49511    0.22704
  0   297     -2.34910    0.17417
  0   298     -2.01726    0.01920

  1   295     -2.60066    0.24150
  1   296     -2.55177    0.23644
  1   297     -2.44738    0.21497
  1   298     -2.36695    0.18325



Forces in eV/Ang:
  0 Cu    0.00284   -0.00822    0.03437
  1 Cu   -0.00084   -0.00292    0.05250
  2 Cu    0.00568   -0.00020    0.04146
  3 Cu   -0.00224   -0.00097    0.03706
  4 Cu    0.01416   -0.00332   -0.02804
  5 Cu   -0.00490    0.00507    0.01405
  6 Cu   -0.02390   -0.02502   -0.04518
  7 Cu    0.00498   -0.02491   -0.05414
  8 Cu    0.00795   -0.00628   -0.00367
  9 Cu    0.00516   -0.00351   -0.00524
 10 Cu    0.01413   -0.00206   -0.00273
 11 Cu    0.00736   -0.00294    0.00239
 12 Cu    0.04333   -0.06970    0.08113
 13 Cu    0.01681   -0.01865    0.00929
 14 Cu    0.01150   -0.00989   -0.01126
 15 Cu    0.02738   -0.01206   -0.01373
 16 Cu   -0.00436    0.00313    0.05132
 17 Cu    0.00571   -0.00231    0.04193
 18 Cu    0.00492    0.01023    0.02916
 19 Cu   -0.01294    0.00120    0.04383
 20 Cu   -0.01004   -0.05591    0.00016
 21 Cu    0.01304   -0.01524   -0.01229
 22 Cu   -0.01712    0.01302   -0.06264
 23 Cu    0.00488   -0.00596   -0.00347
 24 Cu    0.00173   -0.00900   -0.00808
 25 Cu    0.00278   -0.01897    0.01642
 26 Cu    0.00288   -0.00777   -0.00640
 27 Cu    0.00716   -0.01665   -0.00548
 28 Cu    0.00557   -0.02958   -0.01857
 29 Cu    0.01331   -0.02783   -0.00738
 30 Cu   -0.00705    0.00123    0.04992
 31 Cu    0.00328   -0.00059    0.03979
 32 Cu    0.00838   -0.00548   -0.07836
 33 Cu    0.01436   -0.02770   -0.09880
 34 Cu    0.00034   -0.00821   -0.00884
 35 Cu    0.00588   -0.00102   -0.01031
 36 Cu    0.02456   -0.00560   -0.01314
 37 Cu    0.05649   -0.05432   -0.04695
 38 Cu    0.00221    0.00330    0.04511
 39 Cu    0.00906    0.00423    0.05073
 40 Cu   -0.00431   -0.01364   -0.05828
 41 Cu    0.01456   -0.02114   -0.06850
 42 Cu    0.00594   -0.00588   -0.03254
 43 Cu    0.00215   -0.00175   -0.00269
 44 Cu    0.00713   -0.00622   -0.00879
 45 Cu    0.01303   -0.01403   -0.01134
 46 Cu    0.00979   -0.00485   -0.01013
 47 Cu    0.01138   -0.01807   -0.01252
 48 H     0.02192    0.10193    0.10946
 49 H    -0.41477    0.46095   -0.46054
 50 H     0.07248    0.06888    0.11583
 51 H    -0.03094    0.02790    0.00006
 52 H    -0.00654    0.00633    0.01226
 53 H    -0.01583   -0.02464    0.03842
 54 H    -0.01476   -0.01634    0.02250
 55 H    -0.05142   -0.04226   -0.00784
 56 H    -0.00260   -0.05953    0.03786
 57 H     0.01289   -0.01428    0.00259
 58 H     0.00193   -0.00522    0.01454
 59 H     0.00074   -0.00517    0.01265
 60 H    -0.00102   -0.01216   -0.00672
 61 H    -0.00276   -0.00860    0.00253
 62 H     0.00377   -0.01268    0.00797
 63 H    -0.02137    0.01682    0.00838
 64 H    -0.00032    0.00230    0.00846
 65 H     0.00050    0.00352    0.00056
 66 O     0.12862    0.02574    0.11269
 67 O     0.00266    0.00748   -0.00241
 68 O     0.02531    0.00487   -0.00027
 69 O    -0.06299    0.13121    0.02457
 70 O     0.00688   -0.00300    0.00231
 71 O    -0.01725   -0.00995   -0.00291
 72 O     0.00291    0.00465   -0.00351
 73 O    -0.00280   -0.01185    0.00104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158491    1.466485   14.197617    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447775    3.681140   14.183458    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748844    1.465581   14.197260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029819    3.681732   14.206335    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335160    4.347403   16.398181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030541    2.169844   16.335114    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735985    4.410931   16.266694    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473256    2.174440   16.282734    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737082    5.915668   14.192210    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021243    8.131284   14.191483    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303311    5.887396   14.218441    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584198    8.139922   14.182401    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592533    6.628509   16.273644    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300901    8.831942   16.294921    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028644    6.614042   16.308495    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304537    1.454559   14.194301    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588238    3.686863   14.178726    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181462    4.411215   16.256667    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611735    2.159944   16.297581    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163697    5.913445   14.187101    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452420    8.133757   14.177958    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735303    8.851795   16.269668    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449410    6.633403   16.294523    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166801    8.847690   16.253645    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356369    1.831345   19.653177    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992165    2.945568   17.542387    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643468    2.516030   20.008669    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015554    4.600794   19.657923    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190785    4.472043   18.587372    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739822    3.984996   19.651283    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381146    4.918336   18.530665    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757367    1.494768   20.271366    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673471    3.075347   20.301314    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362156    6.173493   19.670685    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354072    7.073196   18.567914    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095183    6.821000   20.115035    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024227    9.002597   19.661057    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195195    8.945716   18.579023    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804886    8.462808   19.700789    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371787    9.334700   18.530354    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661707    5.886948   20.071536    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596299    7.612212   20.078947    ( 0.0000,  0.0000,  0.0000)
  66 O      7.565862    2.693965   19.591403    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032063    4.548098   19.577281    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363989    0.384130   19.536654    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191157    2.301251   20.663538    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490782    7.019841   19.567174    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038738    8.899172   19.572248    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324034    4.847599   19.533036    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099513    6.759110   20.457850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:50  -6.03   +inf  -270.006802    2             
iter:   2  17:45:56  -6.45  -4.18  -270.006829    2             
iter:   3  17:47:02  -7.21  -4.26  -270.006726    2             
iter:   4  17:48:08  -6.83  -4.77  -270.006723    2             
iter:   5  17:49:15  -6.91  -4.95  -270.006717    2             
iter:   6  17:50:21  -7.73  -5.13  -270.006706    2             

Converged after 6 iterations.

Dipole moment: (43.192873, -3.344278, 0.071844) |e|*Ang

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

Kinetic:       -611.467291
Potential:     +457.885663
External:        +0.000000
XC:            -127.138379
Entropy (-ST):   -0.520659
Local:          +10.973631
--------------------------
Free energy:   -270.267036
Extrapolated:  -270.006706

Fermi level: -2.26561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52658    0.23287
  0   296     -2.49478    0.22705
  0   297     -2.34877    0.17417
  0   298     -2.01687    0.01919

  1   295     -2.60033    0.24150
  1   296     -2.55144    0.23644
  1   297     -2.44694    0.21494
  1   298     -2.36656    0.18323



Forces in eV/Ang:
  0 Cu    0.00283   -0.00823    0.03319
  1 Cu   -0.00083   -0.00298    0.05116
  2 Cu    0.00570   -0.00024    0.04026
  3 Cu   -0.00222   -0.00104    0.03593
  4 Cu    0.01403   -0.00337   -0.02883
  5 Cu   -0.00497    0.00506    0.01322
  6 Cu   -0.02383   -0.02500   -0.04603
  7 Cu    0.00493   -0.02494   -0.05502
  8 Cu    0.00789   -0.00630   -0.00378
  9 Cu    0.00510   -0.00340   -0.00543
 10 Cu    0.01416   -0.00211   -0.00287
 11 Cu    0.00740   -0.00287    0.00244
 12 Cu    0.04337   -0.06989    0.08068
 13 Cu    0.01705   -0.01913    0.00893
 14 Cu    0.01146   -0.00949   -0.01212
 15 Cu    0.02781   -0.01236   -0.01473
 16 Cu   -0.00436    0.00318    0.05006
 17 Cu    0.00571   -0.00229    0.04078
 18 Cu    0.00489    0.01028    0.02791
 19 Cu   -0.01293    0.00124    0.04261
 20 Cu   -0.01000   -0.05595   -0.00067
 21 Cu    0.01304   -0.01514   -0.01314
 22 Cu   -0.01707    0.01309   -0.06355
 23 Cu    0.00483   -0.00599   -0.00356
 24 Cu    0.00177   -0.00897   -0.00814
 25 Cu    0.00283   -0.01901    0.01643
 26 Cu    0.00286   -0.00776   -0.00645
 27 Cu    0.00715   -0.01640   -0.00595
 28 Cu    0.00532   -0.02959   -0.01850
 29 Cu    0.01322   -0.02764   -0.00737
 30 Cu   -0.00706    0.00114    0.04867
 31 Cu    0.00326   -0.00062    0.03860
 32 Cu    0.00850   -0.00555   -0.07919
 33 Cu    0.01441   -0.02767   -0.09980
 34 Cu    0.00039   -0.00823   -0.00878
 35 Cu    0.00586   -0.00093   -0.01060
 36 Cu    0.02458   -0.00519   -0.01448
 37 Cu    0.05577   -0.05436   -0.04787
 38 Cu    0.00224    0.00333    0.04400
 39 Cu    0.00906    0.00424    0.04958
 40 Cu   -0.00435   -0.01362   -0.05910
 41 Cu    0.01452   -0.02115   -0.06954
 42 Cu    0.00589   -0.00583   -0.03339
 43 Cu    0.00215   -0.00169   -0.00273
 44 Cu    0.00709   -0.00625   -0.00886
 45 Cu    0.01333   -0.01419   -0.01131
 46 Cu    0.00990   -0.00473   -0.01040
 47 Cu    0.01132   -0.01845   -0.01311
 48 H     0.03497    0.07926    0.11134
 49 H    -0.41496    0.46101   -0.46106
 50 H     0.08181    0.07107    0.11132
 51 H    -0.02371    0.02778   -0.00060
 52 H    -0.00642    0.00657    0.01055
 53 H    -0.01452   -0.02348    0.03803
 54 H    -0.01438   -0.01590    0.01727
 55 H    -0.03563   -0.01466    0.00606
 56 H    -0.02506   -0.02735    0.02177
 57 H     0.01237   -0.01306    0.00250
 58 H     0.00171   -0.00501    0.01277
 59 H     0.00043   -0.00527    0.01267
 60 H    -0.00631   -0.01154   -0.00636
 61 H    -0.00244   -0.00834    0.00168
 62 H     0.00776   -0.00721    0.00685
 63 H    -0.02138    0.01665    0.00778
 64 H    -0.00184   -0.00062    0.00675
 65 H     0.00135    0.00169    0.00148
 66 O     0.09420    0.05478    0.12046
 67 O    -0.00914    0.01117    0.00111
 68 O     0.02006   -0.00460    0.00370
 69 O    -0.05163    0.03905    0.02551
 70 O     0.00817   -0.00467    0.00558
 71 O    -0.00838   -0.00879   -0.00117
 72 O    -0.00020    0.00168    0.00523
 73 O    -0.00165   -0.00440    0.00189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158486    1.466481   14.197621    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447778    3.681134   14.183455    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748848    1.465581   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029821    3.681722   14.206333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335175    4.347409   16.398189    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030521    2.169835   16.335115    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735986    4.410921   16.266684    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473249    2.174434   16.282747    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737083    5.915665   14.192205    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021244    8.131283   14.191475    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303311    5.887389   14.218440    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584202    8.139922   14.182407    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592539    6.628500   16.273654    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300897    8.831917   16.294917    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028642    6.614042   16.308482    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304535    1.454550   14.194309    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588238    3.686856   14.178724    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181455    4.411201   16.256696    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611744    2.159959   16.297590    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163700    5.913436   14.187095    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452414    8.133760   14.177951    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735306    8.851789   16.269660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449415    6.633403   16.294507    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166795    8.847680   16.253662    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356219    1.831654   19.652944    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992130    2.945608   17.542380    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643410    2.516016   20.008714    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015448    4.600768   19.657918    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190782    4.471831   18.587435    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739867    3.984984   19.651262    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381186    4.918392   18.530735    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757277    1.494387   20.271433    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673775    3.074867   20.301685    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362185    6.173464   19.670688    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354087    7.073215   18.567965    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095205    6.820949   20.115010    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024300    9.002581   19.661065    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195184    8.945700   18.579040    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804858    8.462789   19.700815    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371867    9.334620   18.530307    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661744    5.886925   20.071541    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596298    7.612195   20.078873    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566234    2.693703   19.591254    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032162    4.547846   19.577284    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364093    0.384243   19.536592    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191204    2.301995   20.663593    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490780    7.019851   19.567179    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038682    8.899189   19.572268    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324113    4.847655   19.532954    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099495    6.758997   20.457786    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:54:17  -5.66   +inf  -270.007480    2             
iter:   2  17:55:24  -5.74  -3.85  -270.007067    2             
iter:   3  17:56:30  -6.55  -3.93  -270.006784    2             
iter:   4  17:57:37  -5.72  -4.61  -270.006794    2             
iter:   5  17:58:43  -6.98  -4.74  -270.006729    2             
iter:   6  17:59:49  -6.59  -4.77  -270.006726    2             
iter:   7  18:00:55  -8.01  -5.14  -270.006720    2             

Converged after 7 iterations.

Dipole moment: (43.181616, -3.341250, 0.071898) |e|*Ang

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

Kinetic:       -611.474377
Potential:     +457.895422
External:        +0.000000
XC:            -127.141308
Entropy (-ST):   -0.520648
Local:          +10.973867
--------------------------
Free energy:   -270.267044
Extrapolated:  -270.006720

Fermi level: -2.26540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52633    0.23287
  0   296     -2.49455    0.22704
  0   297     -2.34855    0.17417
  0   298     -2.01668    0.01919

  1   295     -2.60012    0.24150
  1   296     -2.55121    0.23643
  1   297     -2.44678    0.21496
  1   298     -2.36635    0.18323



Forces in eV/Ang:
  0 Cu    0.00272   -0.00826    0.03349
  1 Cu   -0.00093   -0.00285    0.05198
  2 Cu    0.00573   -0.00037    0.04070
  3 Cu   -0.00226   -0.00098    0.03597
  4 Cu    0.01432   -0.00331   -0.02863
  5 Cu   -0.00486    0.00495    0.01364
  6 Cu   -0.02407   -0.02512   -0.04569
  7 Cu    0.00507   -0.02500   -0.05476
  8 Cu    0.00806   -0.00622   -0.00321
  9 Cu    0.00482   -0.00360   -0.00471
 10 Cu    0.01391   -0.00206   -0.00249
 11 Cu    0.00749   -0.00292    0.00282
 12 Cu    0.04281   -0.06962    0.08139
 13 Cu    0.01724   -0.01900    0.01025
 14 Cu    0.01170   -0.00960   -0.01094
 15 Cu    0.02777   -0.01239   -0.01401
 16 Cu   -0.00427    0.00317    0.05061
 17 Cu    0.00577   -0.00226    0.04094
 18 Cu    0.00489    0.01023    0.02843
 19 Cu   -0.01296    0.00123    0.04312
 20 Cu   -0.01003   -0.05592   -0.00035
 21 Cu    0.01302   -0.01523   -0.01290
 22 Cu   -0.01716    0.01312   -0.06305
 23 Cu    0.00479   -0.00583   -0.00316
 24 Cu    0.00165   -0.00912   -0.00773
 25 Cu    0.00293   -0.01895    0.01689
 26 Cu    0.00288   -0.00799   -0.00603
 27 Cu    0.00711   -0.01645   -0.00502
 28 Cu    0.00552   -0.02947   -0.01720
 29 Cu    0.01341   -0.02761   -0.00627
 30 Cu   -0.00698    0.00116    0.04937
 31 Cu    0.00339   -0.00063    0.03886
 32 Cu    0.00824   -0.00546   -0.07896
 33 Cu    0.01435   -0.02775   -0.09912
 34 Cu    0.00047   -0.00804   -0.00856
 35 Cu    0.00610   -0.00098   -0.01007
 36 Cu    0.02492   -0.00492   -0.01412
 37 Cu    0.05584   -0.05476   -0.04734
 38 Cu    0.00216    0.00335    0.04393
 39 Cu    0.00903    0.00427    0.04995
 40 Cu   -0.00434   -0.01362   -0.05877
 41 Cu    0.01456   -0.02103   -0.06904
 42 Cu    0.00600   -0.00581   -0.03304
 43 Cu    0.00205   -0.00164   -0.00206
 44 Cu    0.00714   -0.00633   -0.00829
 45 Cu    0.01319   -0.01425   -0.01009
 46 Cu    0.00972   -0.00462   -0.00944
 47 Cu    0.01138   -0.01839   -0.01218
 48 H     0.04993    0.05445    0.11308
 49 H    -0.41512    0.46103   -0.46116
 50 H     0.09271    0.07359    0.10622
 51 H    -0.01606    0.02718   -0.00127
 52 H    -0.00587    0.00622    0.00860
 53 H    -0.01279   -0.02256    0.03735
 54 H    -0.01399   -0.01548    0.01175
 55 H    -0.01937    0.01650    0.02074
 56 H    -0.04919    0.00891    0.00480
 57 H     0.01180   -0.01186    0.00230
 58 H     0.00148   -0.00487    0.01095
 59 H     0.00001   -0.00569    0.01265
 60 H    -0.01176   -0.01081   -0.00601
 61 H    -0.00242   -0.00808    0.00142
 62 H     0.01201   -0.00124    0.00564
 63 H    -0.02123    0.01696    0.00705
 64 H    -0.00320   -0.00395    0.00507
 65 H     0.00203   -0.00046    0.00238
 66 O     0.06819    0.07846    0.12445
 67 O    -0.01825    0.01379    0.00246
 68 O     0.01669   -0.01306    0.00541
 69 O    -0.04221   -0.03153    0.02728
 70 O     0.00910   -0.00579    0.00722
 71 O    -0.00158   -0.00787   -0.00084
 72 O    -0.00237   -0.00030    0.01112
 73 O    -0.00068    0.00093    0.00239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158486    1.466481   14.197621    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447778    3.681134   14.183455    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748848    1.465581   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029822    3.681722   14.206333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335176    4.347409   16.398190    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030519    2.169835   16.335116    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735986    4.410921   16.266684    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473249    2.174433   16.282747    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737083    5.915665   14.192205    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021244    8.131283   14.191474    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303311    5.887389   14.218440    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584203    8.139922   14.182408    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592540    6.628499   16.273655    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300897    8.831915   16.294918    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028642    6.614042   16.308482    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304534    1.454549   14.194309    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588238    3.686855   14.178724    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181455    4.411200   16.256698    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611744    2.159960   16.297591    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163700    5.913436   14.187094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452413    8.133760   14.177950    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735306    8.851789   16.269661    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449415    6.633403   16.294506    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166795    8.847679   16.253664    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356224    1.831649   19.652928    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992127    2.945611   17.542380    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643418    2.516017   20.008711    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015449    4.600766   19.657917    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190782    4.471815   18.587437    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739872    3.984984   19.651260    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381189    4.918396   18.530734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757288    1.494392   20.271454    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673772    3.074871   20.301694    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362187    6.173463   19.670687    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354088    7.073217   18.567967    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095206    6.820945   20.115009    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024300    9.002580   19.661066    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195183    8.945699   18.579041    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804860    8.462794   19.700816    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371873    9.334614   18.530303    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661745    5.886920   20.071539    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596298    7.612192   20.078869    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566231    2.693710   19.591248    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032158    4.547831   19.577286    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364096    0.384241   19.536590    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191219    2.301968   20.663599    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490781    7.019851   19.567182    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038687    8.899192   19.572270    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324116    4.847656   19.532955    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099494    6.758995   20.457782    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:03:32  -6.39   +inf  -270.006783    2             
iter:   2  18:04:38  -7.61  -4.79  -270.006753    2             
iter:   3  18:05:44  -7.71  -4.94  -270.006732    2             

Converged after 3 iterations.

Dipole moment: (43.181520, -3.341201, 0.072012) |e|*Ang

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

Kinetic:       -611.399370
Potential:     +457.830018
External:        +0.000000
XC:            -127.148882
Entropy (-ST):   -0.520643
Local:          +10.971824
--------------------------
Free energy:   -270.267053
Extrapolated:  -270.006732

Fermi level: -2.26535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52630    0.23287
  0   296     -2.49452    0.22705
  0   297     -2.34851    0.17417
  0   298     -2.01666    0.01919

  1   295     -2.60007    0.24150
  1   296     -2.55116    0.23643
  1   297     -2.44670    0.21494
  1   298     -2.36632    0.18324



Forces in eV/Ang:
  0 Cu    0.00296   -0.00825    0.03357
  1 Cu   -0.00076   -0.00304    0.05120
  2 Cu    0.00568   -0.00014    0.04063
  3 Cu   -0.00218   -0.00104    0.03659
  4 Cu    0.01383   -0.00339   -0.02847
  5 Cu   -0.00501    0.00516    0.01339
  6 Cu   -0.02367   -0.02489   -0.04569
  7 Cu    0.00481   -0.02491   -0.05463
  8 Cu    0.00785   -0.00641   -0.00442
  9 Cu    0.00529   -0.00321   -0.00604
 10 Cu    0.01426   -0.00221   -0.00360
 11 Cu    0.00729   -0.00276    0.00178
 12 Cu    0.04374   -0.07014    0.08190
 13 Cu    0.01690   -0.01832    0.00927
 14 Cu    0.01086   -0.01014   -0.01139
 15 Cu    0.02677   -0.01159   -0.01237
 16 Cu   -0.00451    0.00316    0.05041
 17 Cu    0.00564   -0.00230    0.04136
 18 Cu    0.00496    0.01029    0.02826
 19 Cu   -0.01295    0.00122    0.04286
 20 Cu   -0.00996   -0.05599   -0.00037
 21 Cu    0.01300   -0.01509   -0.01277
 22 Cu   -0.01698    0.01299   -0.06336
 23 Cu    0.00488   -0.00612   -0.00428
 24 Cu    0.00184   -0.00885   -0.00902
 25 Cu    0.00270   -0.01894    0.01544
 26 Cu    0.00266   -0.00766   -0.00735
 27 Cu    0.00740   -0.01726   -0.00614
 28 Cu    0.00578   -0.02891   -0.01950
 29 Cu    0.01311   -0.02828   -0.00814
 30 Cu   -0.00716    0.00119    0.04877
 31 Cu    0.00314   -0.00064    0.03911
 32 Cu    0.00866   -0.00563   -0.07876
 33 Cu    0.01446   -0.02756   -0.09971
 34 Cu    0.00034   -0.00839   -0.00942
 35 Cu    0.00574   -0.00093   -0.01106
 36 Cu    0.02466   -0.00621   -0.01190
 37 Cu    0.05693   -0.05410   -0.04537
 38 Cu    0.00231    0.00332    0.04475
 39 Cu    0.00915    0.00421    0.04991
 40 Cu   -0.00433   -0.01367   -0.05883
 41 Cu    0.01446   -0.02131   -0.06922
 42 Cu    0.00585   -0.00587   -0.03318
 43 Cu    0.00224   -0.00175   -0.00358
 44 Cu    0.00721   -0.00618   -0.00975
 45 Cu    0.01282   -0.01368   -0.01176
 46 Cu    0.00974   -0.00552   -0.01060
 47 Cu    0.01134   -0.01725   -0.01331
 48 H     0.04921    0.05592    0.11348
 49 H    -0.41464    0.46109   -0.46087
 50 H     0.09387    0.07439    0.10567
 51 H    -0.01689    0.02690   -0.00093
 52 H    -0.00570    0.00628    0.00780
 53 H    -0.01292   -0.02284    0.03722
 54 H    -0.01431   -0.01614    0.01192
 55 H    -0.01910    0.01704    0.02094
 56 H    -0.04882    0.00796    0.00468
 57 H     0.01179   -0.01230    0.00247
 58 H     0.00144   -0.00517    0.01088
 59 H    -0.00016   -0.00590    0.01296
 60 H    -0.01153   -0.01070   -0.00601
 61 H    -0.00260   -0.00794    0.00162
 62 H     0.01159   -0.00182    0.00601
 63 H    -0.02137    0.01762    0.00637
 64 H    -0.00300   -0.00387    0.00534
 65 H     0.00204   -0.00063    0.00280
 66 O     0.06519    0.08454    0.12349
 67 O    -0.01862    0.01149    0.00470
 68 O     0.01583   -0.01257    0.00511
 69 O    -0.04283   -0.03901    0.02936
 70 O     0.00935   -0.00681    0.00830
 71 O    -0.00349   -0.00936   -0.00096
 72 O    -0.00245   -0.00087    0.01253
 73 O    -0.00009    0.00019    0.00303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158485    1.466480   14.197621    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447778    3.681133   14.183454    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748848    1.465581   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029822    3.681720   14.206333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335179    4.347409   16.398192    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030517    2.169834   16.335117    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735986    4.410919   16.266683    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473248    2.174433   16.282750    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737083    5.915664   14.192203    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021244    8.131283   14.191472    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303311    5.887388   14.218440    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584203    8.139921   14.182408    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592541    6.628497   16.273656    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300896    8.831912   16.294917    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028641    6.614041   16.308480    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304534    1.454548   14.194310    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588239    3.686854   14.178723    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181454    4.411197   16.256703    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611746    2.159963   16.297593    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163700    5.913435   14.187093    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452412    8.133761   14.177949    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735307    8.851788   16.269659    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449416    6.633402   16.294504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166794    8.847678   16.253666    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356234    1.831641   19.652898    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992122    2.945616   17.542378    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643433    2.516021   20.008706    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015449    4.600761   19.657915    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190783    4.471783   18.587442    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739882    3.984984   19.651255    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381196    4.918405   18.530732    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757311    1.494403   20.271495    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673765    3.074877   20.301711    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362190    6.173461   19.670687    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354090    7.073220   18.567971    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095209    6.820937   20.115005    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024299    9.002580   19.661068    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195181    8.945697   18.579043    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804865    8.462805   19.700817    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371885    9.334603   18.530294    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661747    5.886910   20.071536    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596300    7.612185   20.078860    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566222    2.693730   19.591236    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032151    4.547799   19.577292    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364103    0.384238   19.536586    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191248    2.301910   20.663612    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490783    7.019849   19.567188    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038694    8.899196   19.572275    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324122    4.847660   19.532959    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099494    6.758990   20.457774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:41  -5.43   +inf  -270.007578    2             
iter:   2  18:10:48  -5.74  -3.88  -270.007090    2             
iter:   3  18:11:54  -6.53  -3.97  -270.006801    2             
iter:   4  18:13:00  -6.23  -4.77  -270.006732    2             
iter:   5  18:14:06  -6.97  -5.15  -270.006727    2             
iter:   6  18:15:13  -8.30  -5.39  -270.006728    2             

Converged after 6 iterations.

Dipole moment: (43.181900, -3.341541, 0.071765) |e|*Ang

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

Kinetic:       -611.452901
Potential:     +457.877483
External:        +0.000000
XC:            -127.142822
Entropy (-ST):   -0.520644
Local:          +10.971835
--------------------------
Free energy:   -270.267050
Extrapolated:  -270.006728

Fermi level: -2.26543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52635    0.23286
  0   296     -2.49459    0.22704
  0   297     -2.34858    0.17417
  0   298     -2.01672    0.01919

  1   295     -2.60016    0.24150
  1   296     -2.55126    0.23644
  1   297     -2.44682    0.21496
  1   298     -2.36639    0.18324



Forces in eV/Ang:
  0 Cu    0.00285   -0.00826    0.03367
  1 Cu   -0.00085   -0.00298    0.05163
  2 Cu    0.00570   -0.00023    0.04075
  3 Cu   -0.00221   -0.00103    0.03642
  4 Cu    0.01404   -0.00336   -0.02837
  5 Cu   -0.00495    0.00508    0.01363
  6 Cu   -0.02383   -0.02501   -0.04548
  7 Cu    0.00494   -0.02493   -0.05453
  8 Cu    0.00795   -0.00632   -0.00336
  9 Cu    0.00509   -0.00340   -0.00484
 10 Cu    0.01406   -0.00213   -0.00241
 11 Cu    0.00739   -0.00284    0.00288
 12 Cu    0.04308   -0.06965    0.08170
 13 Cu    0.01705   -0.01884    0.01003
 14 Cu    0.01140   -0.00966   -0.01084
 15 Cu    0.02746   -0.01210   -0.01307
 16 Cu   -0.00439    0.00319    0.05058
 17 Cu    0.00570   -0.00229    0.04130
 18 Cu    0.00492    0.01028    0.02845
 19 Cu   -0.01295    0.00124    0.04310
 20 Cu   -0.00998   -0.05595   -0.00026
 21 Cu    0.01304   -0.01516   -0.01268
 22 Cu   -0.01707    0.01305   -0.06303
 23 Cu    0.00483   -0.00610   -0.00305
 24 Cu    0.00176   -0.00895   -0.00775
 25 Cu    0.00285   -0.01898    0.01672
 26 Cu    0.00284   -0.00783   -0.00609
 27 Cu    0.00722   -0.01665   -0.00485
 28 Cu    0.00553   -0.02922   -0.01758
 29 Cu    0.01318   -0.02783   -0.00643
 30 Cu   -0.00707    0.00116    0.04911
 31 Cu    0.00326   -0.00063    0.03913
 32 Cu    0.00848   -0.00556   -0.07866
 33 Cu    0.01441   -0.02767   -0.09922
 34 Cu    0.00042   -0.00818   -0.00835
 35 Cu    0.00588   -0.00096   -0.01000
 36 Cu    0.02477   -0.00532   -0.01289
 37 Cu    0.05618   -0.05478   -0.04645
 38 Cu    0.00225    0.00334    0.04451
 39 Cu    0.00908    0.00426    0.05002
 40 Cu   -0.00433   -0.01364   -0.05864
 41 Cu    0.01449   -0.02119   -0.06902
 42 Cu    0.00590   -0.00586   -0.03296
 43 Cu    0.00214   -0.00178   -0.00226
 44 Cu    0.00711   -0.00620   -0.00840
 45 Cu    0.01318   -0.01410   -0.01011
 46 Cu    0.00983   -0.00497   -0.00934
 47 Cu    0.01130   -0.01810   -0.01218
 48 H     0.04903    0.05601    0.11347
 49 H    -0.41487    0.46101   -0.46102
 50 H     0.09250    0.07387    0.10628
 51 H    -0.01660    0.02695   -0.00099
 52 H    -0.00576    0.00637    0.00842
 53 H    -0.01281   -0.02266    0.03730
 54 H    -0.01421   -0.01584    0.01202
 55 H    -0.02058    0.01427    0.01950
 56 H    -0.04762    0.00630    0.00551
 57 H     0.01171   -0.01195    0.00237
 58 H     0.00146   -0.00504    0.01108
 59 H     0.00001   -0.00574    0.01275
 60 H    -0.01143   -0.01076   -0.00605
 61 H    -0.00250   -0.00800    0.00160
 62 H     0.01167   -0.00174    0.00592
 63 H    -0.02135    0.01737    0.00706
 64 H    -0.00306   -0.00386    0.00520
 65 H     0.00194   -0.00041    0.00257
 66 O     0.06718    0.08009    0.12396
 67 O    -0.01759    0.01201    0.00381
 68 O     0.01624   -0.01196    0.00503
 69 O    -0.04322   -0.03130    0.02828
 70 O     0.00904   -0.00643    0.00709
 71 O    -0.00300   -0.00911   -0.00188
 72 O    -0.00261   -0.00075    0.01116
 73 O    -0.00041    0.00045    0.00254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158484    1.466479   14.197622    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447779    3.681132   14.183454    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748849    1.465581   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029822    3.681718   14.206332    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335182    4.347410   16.398195    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030513    2.169833   16.335118    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735986    4.410916   16.266681    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473246    2.174432   16.282754    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737083    5.915664   14.192202    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021244    8.131283   14.191470    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303311    5.887387   14.218439    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584204    8.139921   14.182409    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592542    6.628494   16.273659    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300895    8.831907   16.294917    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028641    6.614041   16.308477    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304534    1.454546   14.194311    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588239    3.686853   14.178723    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181453    4.411194   16.256710    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611748    2.159967   16.297597    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163701    5.913433   14.187092    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452411    8.133761   14.177947    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735307    8.851787   16.269658    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449417    6.633402   16.294501    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166793    8.847677   16.253670    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356249    1.831629   19.652854    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992115    2.945625   17.542376    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643456    2.516026   20.008699    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015450    4.600754   19.657912    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190784    4.471736   18.587448    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739897    3.984984   19.651248    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381206    4.918418   18.530729    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757344    1.494418   20.271557    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673756    3.074886   20.301738    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362195    6.173459   19.670688    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354092    7.073224   18.567976    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095212    6.820925   20.115000    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024297    9.002579   19.661072    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195179    8.945695   18.579045    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804873    8.462820   19.700819    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371903    9.334586   18.530280    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661751    5.886895   20.071532    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596302    7.612175   20.078847    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566209    2.693759   19.591218    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032140    4.547750   19.577301    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364113    0.384234   19.536579    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191292    2.301825   20.663631    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490786    7.019847   19.567197    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038704    8.899202   19.572282    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324132    4.847664   19.532963    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099493    6.758983   20.457762    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:16:58  -6.09   +inf  -270.006843    2             
iter:   2  18:18:04  -6.62  -4.33  -270.006831    2             
iter:   3  18:19:11  -7.33  -4.43  -270.006750    2             
iter:   4  18:20:17  -6.91  -5.12  -270.006727    2             
iter:   5  18:21:23  -7.76  -5.59  -270.006730    2             

Converged after 5 iterations.

Dipole moment: (43.182222, -3.341807, 0.071805) |e|*Ang

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

Kinetic:       -611.450666
Potential:     +457.875256
External:        +0.000000
XC:            -127.142836
Entropy (-ST):   -0.520644
Local:          +10.971839
--------------------------
Free energy:   -270.267052
Extrapolated:  -270.006730

Fermi level: -2.26538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52632    0.23287
  0   296     -2.49454    0.22704
  0   297     -2.34854    0.17417
  0   298     -2.01668    0.01919

  1   295     -2.60010    0.24150
  1   296     -2.55120    0.23643
  1   297     -2.44678    0.21496
  1   298     -2.36635    0.18324



Forces in eV/Ang:
  0 Cu    0.00281   -0.00825    0.03375
  1 Cu   -0.00087   -0.00291    0.05197
  2 Cu    0.00570   -0.00029    0.04088
  3 Cu   -0.00223   -0.00099    0.03641
  4 Cu    0.01418   -0.00332   -0.02841
  5 Cu   -0.00489    0.00503    0.01376
  6 Cu   -0.02394   -0.02505   -0.04549
  7 Cu    0.00499   -0.02497   -0.05448
  8 Cu    0.00803   -0.00634   -0.00358
  9 Cu    0.00500   -0.00347   -0.00513
 10 Cu    0.01402   -0.00218   -0.00280
 11 Cu    0.00740   -0.00285    0.00245
 12 Cu    0.04302   -0.06966    0.08169
 13 Cu    0.01705   -0.01864    0.01003
 14 Cu    0.01140   -0.00982   -0.01095
 15 Cu    0.02730   -0.01212   -0.01302
 16 Cu   -0.00436    0.00316    0.05074
 17 Cu    0.00573   -0.00228    0.04133
 18 Cu    0.00493    0.01024    0.02860
 19 Cu   -0.01296    0.00122    0.04325
 20 Cu   -0.01000   -0.05593   -0.00011
 21 Cu    0.01301   -0.01519   -0.01265
 22 Cu   -0.01709    0.01306   -0.06293
 23 Cu    0.00485   -0.00585   -0.00347
 24 Cu    0.00168   -0.00909   -0.00803
 25 Cu    0.00282   -0.01884    0.01647
 26 Cu    0.00281   -0.00795   -0.00639
 27 Cu    0.00720   -0.01672   -0.00532
 28 Cu    0.00567   -0.02931   -0.01806
 29 Cu    0.01332   -0.02782   -0.00699
 30 Cu   -0.00703    0.00120    0.04938
 31 Cu    0.00330   -0.00064    0.03919
 32 Cu    0.00835   -0.00552   -0.07868
 33 Cu    0.01438   -0.02770   -0.09908
 34 Cu    0.00038   -0.00821   -0.00883
 35 Cu    0.00596   -0.00094   -0.01031
 36 Cu    0.02490   -0.00537   -0.01297
 37 Cu    0.05645   -0.05474   -0.04635
 38 Cu    0.00221    0.00334    0.04444
 39 Cu    0.00906    0.00425    0.05014
 40 Cu   -0.00432   -0.01365   -0.05859
 41 Cu    0.01452   -0.02113   -0.06883
 42 Cu    0.00595   -0.00584   -0.03286
 43 Cu    0.00212   -0.00163   -0.00251
 44 Cu    0.00722   -0.00631   -0.00863
 45 Cu    0.01293   -0.01410   -0.01057
 46 Cu    0.00971   -0.00491   -0.00977
 47 Cu    0.01141   -0.01793   -0.01250
 48 H     0.04806    0.05766    0.11322
 49 H    -0.41488    0.46104   -0.46099
 50 H     0.09205    0.07378    0.10646
 51 H    -0.01715    0.02684   -0.00092
 52 H    -0.00579    0.00612    0.00841
 53 H    -0.01288   -0.02265    0.03733
 54 H    -0.01421   -0.01587    0.01235
 55 H    -0.02180    0.01140    0.01844
 56 H    -0.04572    0.00327    0.00691
 57 H     0.01173   -0.01200    0.00243
 58 H     0.00149   -0.00506    0.01118
 59 H     0.00000   -0.00575    0.01277
 60 H    -0.01098   -0.01079   -0.00604
 61 H    -0.00249   -0.00797    0.00181
 62 H     0.01140   -0.00217    0.00603
 63 H    -0.02127    0.01729    0.00703
 64 H    -0.00293   -0.00362    0.00534
 65 H     0.00189   -0.00030    0.00254
 66 O     0.06781    0.08015    0.12358
 67 O    -0.01741    0.01094    0.00403
 68 O     0.01625   -0.01196    0.00509
 69 O    -0.04368   -0.02891    0.02911
 70 O     0.00907   -0.00643    0.00721
 71 O    -0.00360   -0.00950   -0.00200
 72 O    -0.00235   -0.00075    0.01135
 73 O    -0.00040   -0.00013    0.00252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158483    1.466478   14.197623    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447780    3.681130   14.183453    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748849    1.465581   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029823    3.681716   14.206331    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335186    4.347412   16.398199    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030507    2.169831   16.335120    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735986    4.410912   16.266679    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473243    2.174431   16.282760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737084    5.915663   14.192200    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021244    8.131282   14.191467    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303311    5.887385   14.218438    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584205    8.139920   14.182410    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592544    6.628491   16.273662    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300894    8.831900   16.294917    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028641    6.614041   16.308474    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304533    1.454543   14.194313    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588239    3.686850   14.178722    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181451    4.411189   16.256720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611751    2.159971   16.297601    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163701    5.913430   14.187090    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452410    8.133762   14.177944    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735307    8.851786   16.269657    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449418    6.633402   16.294496    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166791    8.847675   16.253675    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356267    1.831615   19.652794    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992104    2.945636   17.542373    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643486    2.516033   20.008689    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015452    4.600745   19.657908    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190786    4.471672   18.587458    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739917    3.984985   19.651238    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381219    4.918435   18.530725    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757386    1.494433   20.271637    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673746    3.074893   20.301776    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362202    6.173455   19.670688    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354096    7.073230   18.567983    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095217    6.820908   20.114993    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024296    9.002577   19.661076    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195176    8.945692   18.579049    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804883    8.462840   19.700822    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371927    9.334563   18.530262    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661756    5.886875   20.071526    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596304    7.612161   20.078830    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566193    2.693796   19.591194    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032127    4.547684   19.577314    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364127    0.384229   19.536570    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191350    2.301717   20.663657    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490790    7.019844   19.567209    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038718    8.899210   19.572291    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324145    4.847670   19.532969    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099493    6.758973   20.457746    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:23:08  -7.46   +inf  -270.006731    2             
iter:   2  18:24:14  -7.37  -4.69  -270.006754    2             
iter:   3  18:25:21  -8.27  -4.77  -270.006734    2             

Converged after 3 iterations.

Dipole moment: (43.182642, -3.342105, 0.071850) |e|*Ang

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

Kinetic:       -611.454183
Potential:     +457.877812
External:        +0.000000
XC:            -127.141893
Entropy (-ST):   -0.520646
Local:          +10.971854
--------------------------
Free energy:   -270.267056
Extrapolated:  -270.006734

Fermi level: -2.26535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52630    0.23287
  0   296     -2.49451    0.22704
  0   297     -2.34851    0.17417
  0   298     -2.01665    0.01919

  1   295     -2.60007    0.24150
  1   296     -2.55117    0.23643
  1   297     -2.44675    0.21496
  1   298     -2.36632    0.18324



Forces in eV/Ang:
  0 Cu    0.00273   -0.00828    0.03370
  1 Cu   -0.00092   -0.00285    0.05216
  2 Cu    0.00574   -0.00036    0.04082
  3 Cu   -0.00226   -0.00097    0.03619
  4 Cu    0.01431   -0.00331   -0.02865
  5 Cu   -0.00483    0.00496    0.01360
  6 Cu   -0.02406   -0.02511   -0.04569
  7 Cu    0.00503   -0.02499   -0.05476
  8 Cu    0.00809   -0.00618   -0.00359
  9 Cu    0.00484   -0.00359   -0.00506
 10 Cu    0.01389   -0.00204   -0.00286
 11 Cu    0.00748   -0.00289    0.00243
 12 Cu    0.04283   -0.06971    0.08149
 13 Cu    0.01722   -0.01866    0.01017
 14 Cu    0.01160   -0.00983   -0.01104
 15 Cu    0.02749   -0.01218   -0.01347
 16 Cu   -0.00430    0.00317    0.05076
 17 Cu    0.00576   -0.00228    0.04113
 18 Cu    0.00489    0.01024    0.02858
 19 Cu   -0.01297    0.00122    0.04329
 20 Cu   -0.01007   -0.05591   -0.00036
 21 Cu    0.01300   -0.01522   -0.01288
 22 Cu   -0.01717    0.01307   -0.06308
 23 Cu    0.00482   -0.00585   -0.00360
 24 Cu    0.00161   -0.00912   -0.00818
 25 Cu    0.00291   -0.01895    0.01649
 26 Cu    0.00288   -0.00802   -0.00650
 27 Cu    0.00716   -0.01667   -0.00528
 28 Cu    0.00568   -0.02930   -0.01775
 29 Cu    0.01347   -0.02781   -0.00679
 30 Cu   -0.00700    0.00116    0.04953
 31 Cu    0.00338   -0.00061    0.03905
 32 Cu    0.00825   -0.00547   -0.07892
 33 Cu    0.01435   -0.02773   -0.09916
 34 Cu    0.00046   -0.00798   -0.00892
 35 Cu    0.00607   -0.00096   -0.01027
 36 Cu    0.02492   -0.00516   -0.01356
 37 Cu    0.05620   -0.05476   -0.04677
 38 Cu    0.00218    0.00334    0.04412
 39 Cu    0.00904    0.00427    0.05008
 40 Cu   -0.00431   -0.01361   -0.05881
 41 Cu    0.01458   -0.02106   -0.06904
 42 Cu    0.00603   -0.00581   -0.03306
 43 Cu    0.00205   -0.00167   -0.00242
 44 Cu    0.00720   -0.00635   -0.00868
 45 Cu    0.01300   -0.01409   -0.01040
 46 Cu    0.00959   -0.00485   -0.00975
 47 Cu    0.01140   -0.01807   -0.01257
 48 H     0.04709    0.05922    0.11291
 49 H    -0.41498    0.46103   -0.46104
 50 H     0.09110    0.07351    0.10685
 51 H    -0.01746    0.02671   -0.00087
 52 H    -0.00583    0.00582    0.00873
 53 H    -0.01291   -0.02260    0.03738
 54 H    -0.01416   -0.01577    0.01261
 55 H    -0.02358    0.00741    0.01685
 56 H    -0.04356   -0.00013    0.00850
 57 H     0.01170   -0.01188    0.00244
 58 H     0.00152   -0.00502    0.01137
 59 H     0.00008   -0.00571    0.01268
 60 H    -0.01058   -0.01083   -0.00604
 61 H    -0.00242   -0.00796    0.00190
 62 H     0.01121   -0.00246    0.00612
 63 H    -0.02117    0.01711    0.00736
 64 H    -0.00284   -0.00345    0.00539
 65 H     0.00181   -0.00013    0.00241
 66 O     0.06869    0.07854    0.12339
 67 O    -0.01666    0.00959    0.00421
 68 O     0.01643   -0.01162    0.00551
 69 O    -0.04438   -0.02435    0.02949
 70 O     0.00887   -0.00632    0.00695
 71 O    -0.00380   -0.00978   -0.00235
 72 O    -0.00227   -0.00082    0.01104
 73 O    -0.00053   -0.00044    0.00229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158481    1.466477   14.197625    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447780    3.681128   14.183452    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748850    1.465581   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029824    3.681712   14.206330    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335191    4.347413   16.398203    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030501    2.169829   16.335124    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735986    4.410908   16.266677    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473240    2.174429   16.282767    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737084    5.915662   14.192198    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021244    8.131281   14.191463    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303312    5.887383   14.218438    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584207    8.139920   14.182412    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592546    6.628486   16.273667    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300893    8.831891   16.294918    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028640    6.614040   16.308470    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304532    1.454540   14.194315    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588240    3.686848   14.178722    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181450    4.411184   16.256731    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611755    2.159977   16.297606    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163702    5.913427   14.187088    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452408    8.133763   14.177941    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735308    8.851784   16.269656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449419    6.633401   16.294491    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166789    8.847672   16.253682    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356289    1.831601   19.652718    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992091    2.945651   17.542370    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643522    2.516041   20.008677    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015452    4.600732   19.657903    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190788    4.471591   18.587470    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739942    3.984985   19.651226    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381236    4.918457   18.530721    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757437    1.494446   20.271735    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673738    3.074895   20.301826    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362210    6.173451   19.670688    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354100    7.073237   18.567993    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095223    6.820887   20.114984    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024296    9.002575   19.661081    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195172    8.945688   18.579054    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804894    8.462864   19.700826    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371957    9.334534   18.530240    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661763    5.886850   20.071519    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596308    7.612144   20.078807    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566174    2.693841   19.591163    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032111    4.547598   19.577330    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364144    0.384223   19.536559    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191421    2.301589   20.663690    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490794    7.019840   19.567223    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038734    8.899219   19.572301    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324161    4.847677   19.532976    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099491    6.758960   20.457726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:29:02  -6.75   +inf  -270.006749    2             
iter:   2  18:30:08  -8.13  -5.11  -270.006746    2             
iter:   3  18:31:14  -8.31  -5.17  -270.006739    2             

Converged after 3 iterations.

Dipole moment: (43.182957, -3.342285, 0.071862) |e|*Ang

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

Kinetic:       -611.459630
Potential:     +457.882409
External:        +0.000000
XC:            -127.141129
Entropy (-ST):   -0.520647
Local:          +10.971934
--------------------------
Free energy:   -270.267063
Extrapolated:  -270.006739

Fermi level: -2.26540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52634    0.23287
  0   296     -2.49457    0.22705
  0   297     -2.34856    0.17417
  0   298     -2.01669    0.01919

  1   295     -2.60013    0.24150
  1   296     -2.55122    0.23644
  1   297     -2.44678    0.21495
  1   298     -2.36637    0.18324



Forces in eV/Ang:
  0 Cu    0.00294   -0.00821    0.03340
  1 Cu   -0.00077   -0.00302    0.05122
  2 Cu    0.00564   -0.00016    0.04064
  3 Cu   -0.00220   -0.00106    0.03647
  4 Cu    0.01385   -0.00334   -0.02836
  5 Cu   -0.00508    0.00517    0.01356
  6 Cu   -0.02369   -0.02496   -0.04553
  7 Cu    0.00492   -0.02491   -0.05446
  8 Cu    0.00788   -0.00648   -0.00388
  9 Cu    0.00521   -0.00321   -0.00541
 10 Cu    0.01420   -0.00226   -0.00284
 11 Cu    0.00728   -0.00273    0.00243
 12 Cu    0.04315   -0.06983    0.08162
 13 Cu    0.01718   -0.01878    0.00950
 14 Cu    0.01115   -0.00957   -0.01123
 15 Cu    0.02727   -0.01203   -0.01307
 16 Cu   -0.00446    0.00317    0.05037
 17 Cu    0.00564   -0.00227    0.04130
 18 Cu    0.00497    0.01028    0.02828
 19 Cu   -0.01293    0.00122    0.04281
 20 Cu   -0.00985   -0.05599   -0.00017
 21 Cu    0.01303   -0.01513   -0.01265
 22 Cu   -0.01694    0.01304   -0.06319
 23 Cu    0.00484   -0.00607   -0.00344
 24 Cu    0.00184   -0.00886   -0.00796
 25 Cu    0.00274   -0.01879    0.01622
 26 Cu    0.00263   -0.00775   -0.00656
 27 Cu    0.00725   -0.01669   -0.00551
 28 Cu    0.00560   -0.02904   -0.01851
 29 Cu    0.01304   -0.02787   -0.00721
 30 Cu   -0.00709    0.00121    0.04876
 31 Cu    0.00317   -0.00069    0.03902
 32 Cu    0.00862   -0.00559   -0.07860
 33 Cu    0.01447   -0.02760   -0.09946
 34 Cu    0.00037   -0.00841   -0.00871
 35 Cu    0.00583   -0.00092   -0.01054
 36 Cu    0.02492   -0.00545   -0.01273
 37 Cu    0.05630   -0.05482   -0.04627
 38 Cu    0.00226    0.00334    0.04467
 39 Cu    0.00913    0.00423    0.04992
 40 Cu   -0.00439   -0.01370   -0.05865
 41 Cu    0.01443   -0.02127   -0.06903
 42 Cu    0.00578   -0.00590   -0.03301
 43 Cu    0.00223   -0.00168   -0.00280
 44 Cu    0.00723   -0.00625   -0.00880
 45 Cu    0.01310   -0.01409   -0.01083
 46 Cu    0.00991   -0.00514   -0.00985
 47 Cu    0.01131   -0.01785   -0.01290
 48 H     0.04549    0.06206    0.11263
 49 H    -0.41479    0.46106   -0.46095
 50 H     0.09057    0.07339    0.10711
 51 H    -0.01839    0.02657   -0.00076
 52 H    -0.00585    0.00559    0.00868
 53 H    -0.01303   -0.02262    0.03738
 54 H    -0.01420   -0.01589    0.01309
 55 H    -0.02549    0.00343    0.01510
 56 H    -0.04050   -0.00461    0.01070
 57 H     0.01179   -0.01207    0.00253
 58 H     0.00155   -0.00505    0.01156
 59 H     0.00000   -0.00574    0.01276
 60 H    -0.00982   -0.01090   -0.00601
 61 H    -0.00241   -0.00793    0.00207
 62 H     0.01068   -0.00324    0.00633
 63 H    -0.02111    0.01711    0.00734
 64 H    -0.00263   -0.00307    0.00562
 65 H     0.00172    0.00002    0.00238
 66 O     0.07156    0.07707    0.12247
 67 O    -0.01604    0.00919    0.00380
 68 O     0.01658   -0.01130    0.00487
 69 O    -0.04518   -0.01499    0.03029
 70 O     0.00898   -0.00620    0.00679
 71 O    -0.00494   -0.01019   -0.00234
 72 O    -0.00187   -0.00046    0.01083
 73 O    -0.00056   -0.00137    0.00234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158480    1.466475   14.197626    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447781    3.681125   14.183451    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748851    1.465581   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029825    3.681708   14.206329    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335197    4.347415   16.398209    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030493    2.169827   16.335127    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735987    4.410903   16.266674    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473237    2.174427   16.282775    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737084    5.915661   14.192195    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021245    8.131280   14.191459    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303312    5.887381   14.218437    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584208    8.139919   14.182414    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592549    6.628481   16.273672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300892    8.831881   16.294917    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028640    6.614040   16.308464    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304531    1.454535   14.194318    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588240    3.686845   14.178721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181448    4.411177   16.256745    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611759    2.159984   16.297613    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163703    5.913423   14.187085    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452406    8.133764   14.177938    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735308    8.851782   16.269654    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449420    6.633401   16.294485    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166787    8.847669   16.253690    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356311    1.831588   19.652625    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992075    2.945669   17.542365    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643564    2.516050   20.008664    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015451    4.600717   19.657898    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190790    4.471493   18.587485    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739972    3.984986   19.651211    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381257    4.918484   18.530718    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757494    1.494452   20.271851    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673735    3.074888   20.301892    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362220    6.173446   19.670688    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354105    7.073246   18.568005    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095230    6.820862   20.114973    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024296    9.002573   19.661087    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195168    8.945683   18.579060    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804908    8.462893   19.700831    ( 0.0000,  0.0000,  0.0000)
  63 H      1.371994    9.334499   18.530214    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661772    5.886821   20.071510    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596311    7.612124   20.078781    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566156    2.693891   19.591124    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032094    4.547491   19.577349    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364166    0.384217   19.536545    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191507    2.301450   20.663732    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490800    7.019835   19.567240    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038751    8.899229   19.572313    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324182    4.847686   19.532984    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099490    6.758942   20.457701    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:35:07  -5.80   +inf  -270.006941    2             
iter:   2  18:36:13  -6.84  -4.47  -270.006800    2             
iter:   3  18:37:19  -7.37  -4.54  -270.006778    2             
iter:   4  18:38:25  -6.40  -4.99  -270.006736    2             
iter:   5  18:39:31  -8.25  -5.49  -270.006738    2             

Converged after 5 iterations.

Dipole moment: (43.183516, -3.342559, 0.071883) |e|*Ang

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

Kinetic:       -611.458465
Potential:     +457.880463
External:        +0.000000
XC:            -127.140466
Entropy (-ST):   -0.520645
Local:          +10.972053
--------------------------
Free energy:   -270.267060
Extrapolated:  -270.006738

Fermi level: -2.26535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52630    0.23287
  0   296     -2.49452    0.22705
  0   297     -2.34851    0.17417
  0   298     -2.01665    0.01919

  1   295     -2.60007    0.24150
  1   296     -2.55116    0.23643
  1   297     -2.44674    0.21496
  1   298     -2.36632    0.18324



Forces in eV/Ang:
  0 Cu    0.00276   -0.00829    0.03375
  1 Cu   -0.00091   -0.00291    0.05209
  2 Cu    0.00573   -0.00032    0.04087
  3 Cu   -0.00224   -0.00100    0.03633
  4 Cu    0.01423   -0.00331   -0.02853
  5 Cu   -0.00487    0.00500    0.01365
  6 Cu   -0.02398   -0.02509   -0.04559
  7 Cu    0.00500   -0.02497   -0.05467
  8 Cu    0.00806   -0.00620   -0.00361
  9 Cu    0.00487   -0.00351   -0.00511
 10 Cu    0.01393   -0.00207   -0.00286
 11 Cu    0.00746   -0.00284    0.00242
 12 Cu    0.04276   -0.06977    0.08139
 13 Cu    0.01730   -0.01862    0.00990
 14 Cu    0.01155   -0.00970   -0.01110
 15 Cu    0.02752   -0.01221   -0.01359
 16 Cu   -0.00433    0.00319    0.05076
 17 Cu    0.00575   -0.00228    0.04128
 18 Cu    0.00490    0.01026    0.02861
 19 Cu   -0.01297    0.00123    0.04328
 20 Cu   -0.01002   -0.05593   -0.00032
 21 Cu    0.01302   -0.01521   -0.01284
 22 Cu   -0.01714    0.01307   -0.06302
 23 Cu    0.00482   -0.00590   -0.00357
 24 Cu    0.00164   -0.00909   -0.00812
 25 Cu    0.00291   -0.01895    0.01648
 26 Cu    0.00287   -0.00798   -0.00651
 27 Cu    0.00716   -0.01661   -0.00539
 28 Cu    0.00567   -0.02918   -0.01800
 29 Cu    0.01339   -0.02789   -0.00687
 30 Cu   -0.00702    0.00115    0.04947
 31 Cu    0.00335   -0.00063    0.03916
 32 Cu    0.00832   -0.00550   -0.07882
 33 Cu    0.01437   -0.02774   -0.09912
 34 Cu    0.00046   -0.00802   -0.00888
 35 Cu    0.00601   -0.00092   -0.01034
 36 Cu    0.02497   -0.00510   -0.01372
 37 Cu    0.05606   -0.05492   -0.04686
 38 Cu    0.00221    0.00335    0.04431
 39 Cu    0.00905    0.00428    0.05013
 40 Cu   -0.00433   -0.01364   -0.05877
 41 Cu    0.01455   -0.02110   -0.06909
 42 Cu    0.00599   -0.00584   -0.03299
 43 Cu    0.00206   -0.00171   -0.00244
 44 Cu    0.00719   -0.00634   -0.00868
 45 Cu    0.01300   -0.01410   -0.01059
 46 Cu    0.00964   -0.00493   -0.00979
 47 Cu    0.01137   -0.01804   -0.01272
 48 H     0.04441    0.06395    0.11261
 49 H    -0.41493    0.46102   -0.46103
 50 H     0.08919    0.07295    0.10771
 51 H    -0.01857    0.02644   -0.00069
 52 H    -0.00588    0.00563    0.00920
 53 H    -0.01313   -0.02256    0.03748
 54 H    -0.01418   -0.01583    0.01344
 55 H    -0.02798   -0.00114    0.01260
 56 H    -0.03775   -0.00855    0.01252
 57 H     0.01168   -0.01185    0.00253
 58 H     0.00158   -0.00504    0.01176
 59 H     0.00016   -0.00566    0.01265
 60 H    -0.00935   -0.01095   -0.00601
 61 H    -0.00234   -0.00789    0.00216
 62 H     0.01043   -0.00365    0.00638
 63 H    -0.02113    0.01705    0.00798
 64 H    -0.00264   -0.00305    0.00562
 65 H     0.00152    0.00031    0.00224
 66 O     0.07469    0.07332    0.12302
 67 O    -0.01474    0.00960    0.00378
 68 O     0.01688   -0.00968    0.00443
 69 O    -0.04623   -0.00264    0.02953
 70 O     0.00874   -0.00633    0.00642
 71 O    -0.00553   -0.01038   -0.00281
 72 O    -0.00225   -0.00064    0.00990
 73 O    -0.00064   -0.00160    0.00240

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158478    1.466474   14.197628    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447782    3.681122   14.183450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748852    1.465581   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029826    3.681703   14.206328    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335204    4.347417   16.398216    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030483    2.169824   16.335131    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735987    4.410896   16.266671    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473233    2.174425   16.282785    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737085    5.915660   14.192191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021245    8.131279   14.191453    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303312    5.887378   14.218436    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584211    8.139917   14.182417    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592553    6.628475   16.273678    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300890    8.831869   16.294917    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028639    6.614039   16.308458    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304530    1.454530   14.194320    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588241    3.686841   14.178720    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181445    4.411170   16.256761    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611764    2.159992   16.297620    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163704    5.913419   14.187082    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452403    8.133765   14.177933    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735309    8.851779   16.269652    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449422    6.633400   16.294477    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166785    8.847665   16.253699    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356334    1.831581   19.652515    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992056    2.945689   17.542360    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643610    2.516061   20.008650    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015449    4.600699   19.657892    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190793    4.471376   18.587503    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740007    3.984987   19.651194    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381281    4.918515   18.530715    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757556    1.494446   20.271980    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673739    3.074868   20.301975    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362232    6.173441   19.670689    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354112    7.073257   18.568020    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095238    6.820832   20.114960    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024299    9.002571   19.661095    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195163    8.945678   18.579068    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804922    8.462925   19.700837    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372038    9.334457   18.530184    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661782    5.886787   20.071500    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596315    7.612102   20.078749    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566142    2.693944   19.591078    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032077    4.547363   19.577372    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364192    0.384213   19.536528    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191604    2.301314   20.663783    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490806    7.019830   19.567258    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038769    8.899239   19.572326    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324206    4.847697   19.532991    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099488    6.758920   20.457671    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:17  -7.52   +inf  -270.006744    2             
iter:   2  18:42:23  -7.71  -4.82  -270.006729    2             
iter:   3  18:43:29  -8.56  -4.92  -270.006735    2             

Converged after 3 iterations.

Dipole moment: (43.183692, -3.342718, 0.071793) |e|*Ang

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

Kinetic:       -611.469414
Potential:     +457.889824
External:        +0.000000
XC:            -127.139073
Entropy (-ST):   -0.520650
Local:          +10.972253
--------------------------
Free energy:   -270.267060
Extrapolated:  -270.006735

Fermi level: -2.26541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52635    0.23287
  0   296     -2.49458    0.22705
  0   297     -2.34858    0.17418
  0   298     -2.01668    0.01919

  1   295     -2.60014    0.24150
  1   296     -2.55123    0.23643
  1   297     -2.44681    0.21496
  1   298     -2.36637    0.18324



Forces in eV/Ang:
  0 Cu    0.00280   -0.00821    0.03364
  1 Cu   -0.00086   -0.00284    0.05192
  2 Cu    0.00569   -0.00028    0.04078
  3 Cu   -0.00225   -0.00094    0.03622
  4 Cu    0.01424   -0.00332   -0.02854
  5 Cu   -0.00485    0.00500    0.01377
  6 Cu   -0.02400   -0.02509   -0.04561
  7 Cu    0.00500   -0.02499   -0.05454
  8 Cu    0.00816   -0.00636   -0.00334
  9 Cu    0.00494   -0.00349   -0.00480
 10 Cu    0.01387   -0.00226   -0.00263
 11 Cu    0.00740   -0.00275    0.00261
 12 Cu    0.04291   -0.06975    0.08189
 13 Cu    0.01728   -0.01855    0.01039
 14 Cu    0.01135   -0.00983   -0.01062
 15 Cu    0.02722   -0.01209   -0.01286
 16 Cu   -0.00434    0.00309    0.05066
 17 Cu    0.00574   -0.00230    0.04116
 18 Cu    0.00493    0.01018    0.02850
 19 Cu   -0.01295    0.00119    0.04320
 20 Cu   -0.01003   -0.05591   -0.00010
 21 Cu    0.01300   -0.01519   -0.01271
 22 Cu   -0.01712    0.01305   -0.06298
 23 Cu    0.00487   -0.00577   -0.00336
 24 Cu    0.00161   -0.00914   -0.00788
 25 Cu    0.00282   -0.01871    0.01660
 26 Cu    0.00275   -0.00807   -0.00633
 27 Cu    0.00720   -0.01679   -0.00519
 28 Cu    0.00578   -0.02904   -0.01781
 29 Cu    0.01340   -0.02786   -0.00685
 30 Cu   -0.00701    0.00126    0.04935
 31 Cu    0.00331   -0.00061    0.03902
 32 Cu    0.00829   -0.00551   -0.07873
 33 Cu    0.01437   -0.02769   -0.09915
 34 Cu    0.00042   -0.00816   -0.00869
 35 Cu    0.00603   -0.00089   -0.00994
 36 Cu    0.02498   -0.00534   -0.01280
 37 Cu    0.05647   -0.05488   -0.04604
 38 Cu    0.00218    0.00330    0.04421
 39 Cu    0.00904    0.00422    0.05004
 40 Cu   -0.00432   -0.01364   -0.05862
 41 Cu    0.01455   -0.02110   -0.06881
 42 Cu    0.00600   -0.00582   -0.03295
 43 Cu    0.00208   -0.00154   -0.00221
 44 Cu    0.00732   -0.00635   -0.00837
 45 Cu    0.01279   -0.01402   -0.01040
 46 Cu    0.00957   -0.00496   -0.00956
 47 Cu    0.01150   -0.01777   -0.01253
 48 H     0.04287    0.06658    0.11203
 49 H    -0.41488    0.46107   -0.46095
 50 H     0.08872    0.07283    0.10785
 51 H    -0.01952    0.02614   -0.00062
 52 H    -0.00591    0.00500    0.00912
 53 H    -0.01321   -0.02254    0.03744
 54 H    -0.01417   -0.01585    0.01395
 55 H    -0.02951   -0.00507    0.01130
 56 H    -0.03510   -0.01263    0.01457
 57 H     0.01178   -0.01199    0.00260
 58 H     0.00162   -0.00503    0.01186
 59 H     0.00002   -0.00568    0.01269
 60 H    -0.00870   -0.01101   -0.00597
 61 H    -0.00227   -0.00783    0.00233
 62 H     0.00999   -0.00436    0.00656
 63 H    -0.02095    0.01688    0.00788
 64 H    -0.00232   -0.00253    0.00587
 65 H     0.00151    0.00035    0.00219
 66 O     0.07611    0.07279    0.12098
 67 O    -0.01452    0.00699    0.00300
 68 O     0.01717   -0.01052    0.00428
 69 O    -0.04702    0.00198    0.03149
 70 O     0.00879   -0.00594    0.00595
 71 O    -0.00619   -0.01077   -0.00307
 72 O    -0.00139   -0.00028    0.00969
 73 O    -0.00073   -0.00261    0.00199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158476    1.466471   14.197631    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447783    3.681118   14.183450    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748854    1.465580   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029828    3.681697   14.206326    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335212    4.347420   16.398224    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030472    2.169821   16.335136    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735988    4.410888   16.266667    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473227    2.174421   16.282797    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737085    5.915659   14.192186    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021244    8.131278   14.191447    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303313    5.887374   14.218435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584213    8.139916   14.182420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592557    6.628467   16.273686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300889    8.831854   16.294917    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028639    6.614038   16.308450    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304528    1.454524   14.194324    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588242    3.686836   14.178719    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181443    4.411160   16.256782    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611771    2.160001   16.297629    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163705    5.913414   14.187078    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452400    8.133766   14.177929    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735310    8.851775   16.269649    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449424    6.633400   16.294468    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166782    8.847660   16.253711    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356357    1.831582   19.652375    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992032    2.945716   17.542353    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643665    2.516073   20.008633    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015443    4.600675   19.657885    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190797    4.471225   18.587528    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740052    3.984988   19.651171    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381312    4.918555   18.530713    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757626    1.494420   20.272138    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673757    3.074825   20.302089    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362247    6.173434   19.670690    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354120    7.073270   18.568040    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095249    6.820794   20.114944    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024305    9.002567   19.661105    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195156    8.945671   18.579079    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804939    8.462963   19.700846    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372094    9.334403   18.530146    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661795    5.886744   20.071488    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596319    7.612073   20.078707    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566133    2.694002   19.591015    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032057    4.547194   19.577400    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364226    0.384209   19.536506    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191726    2.301172   20.663850    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490813    7.019824   19.567281    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038790    8.899251   19.572341    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324239    4.847711   19.532999    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099485    6.758888   20.457633    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:47:25  -6.89   +inf  -270.006776    2             
iter:   2  18:48:32  -7.10  -4.53  -270.006779    2             
iter:   3  18:49:38  -7.89  -4.64  -270.006743    2             

Converged after 3 iterations.

Dipole moment: (43.183851, -3.342734, 0.072008) |e|*Ang

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

Kinetic:       -611.462005
Potential:     +457.881836
External:        +0.000000
XC:            -127.138814
Entropy (-ST):   -0.520635
Local:          +10.972558
--------------------------
Free energy:   -270.267061
Extrapolated:  -270.006743

Fermi level: -2.26524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52619    0.23287
  0   296     -2.49440    0.22705
  0   297     -2.34839    0.17417
  0   298     -2.01656    0.01920

  1   295     -2.59994    0.24150
  1   296     -2.55104    0.23643
  1   297     -2.44662    0.21496
  1   298     -2.36622    0.18325



Forces in eV/Ang:
  0 Cu    0.00282   -0.00834    0.03380
  1 Cu   -0.00090   -0.00304    0.05196
  2 Cu    0.00574   -0.00033    0.04099
  3 Cu   -0.00218   -0.00113    0.03664
  4 Cu    0.01406   -0.00335   -0.02835
  5 Cu   -0.00499    0.00509    0.01358
  6 Cu   -0.02386   -0.02506   -0.04541
  7 Cu    0.00495   -0.02492   -0.05463
  8 Cu    0.00792   -0.00617   -0.00414
  9 Cu    0.00495   -0.00332   -0.00554
 10 Cu    0.01407   -0.00196   -0.00320
 11 Cu    0.00739   -0.00274    0.00217
 12 Cu    0.04247   -0.06988    0.08091
 13 Cu    0.01748   -0.01868    0.00914
 14 Cu    0.01155   -0.00932   -0.01148
 15 Cu    0.02784   -0.01227   -0.01423
 16 Cu   -0.00443    0.00330    0.05081
 17 Cu    0.00567   -0.00219    0.04151
 18 Cu    0.00494    0.01037    0.02870
 19 Cu   -0.01297    0.00130    0.04326
 20 Cu   -0.00993   -0.05599   -0.00041
 21 Cu    0.01305   -0.01518   -0.01276
 22 Cu   -0.01706    0.01306   -0.06306
 23 Cu    0.00478   -0.00615   -0.00375
 24 Cu    0.00174   -0.00893   -0.00821
 25 Cu    0.00291   -0.01905    0.01614
 26 Cu    0.00277   -0.00787   -0.00688
 27 Cu    0.00712   -0.01638   -0.00576
 28 Cu    0.00559   -0.02911   -0.01849
 29 Cu    0.01321   -0.02798   -0.00702
 30 Cu   -0.00708    0.00104    0.04938
 31 Cu    0.00327   -0.00074    0.03936
 32 Cu    0.00848   -0.00555   -0.07867
 33 Cu    0.01444   -0.02770   -0.09912
 34 Cu    0.00048   -0.00798   -0.00913
 35 Cu    0.00595   -0.00086   -0.01091
 36 Cu    0.02519   -0.00477   -0.01449
 37 Cu    0.05560   -0.05512   -0.04760
 38 Cu    0.00226    0.00344    0.04474
 39 Cu    0.00914    0.00435    0.05024
 40 Cu   -0.00437   -0.01367   -0.05876
 41 Cu    0.01449   -0.02118   -0.06927
 42 Cu    0.00589   -0.00588   -0.03297
 43 Cu    0.00209   -0.00180   -0.00283
 44 Cu    0.00716   -0.00638   -0.00904
 45 Cu    0.01317   -0.01420   -0.01082
 46 Cu    0.00981   -0.00506   -0.00997
 47 Cu    0.01129   -0.01818   -0.01320
 48 H     0.04226    0.06779    0.11181
 49 H    -0.41494    0.46103   -0.46112
 50 H     0.08725    0.07243    0.10856
 51 H    -0.01914    0.02582   -0.00055
 52 H    -0.00599    0.00468    0.01000
 53 H    -0.01318   -0.02245    0.03757
 54 H    -0.01403   -0.01568    0.01401
 55 H    -0.03155   -0.00906    0.00943
 56 H    -0.03301   -0.01552    0.01617
 57 H     0.01160   -0.01160    0.00263
 58 H     0.00167   -0.00498    0.01219
 59 H     0.00037   -0.00569    0.01246
 60 H    -0.00842   -0.01103   -0.00597
 61 H    -0.00222   -0.00782    0.00222
 62 H     0.00993   -0.00448    0.00662
 63 H    -0.02080    0.01667    0.00877
 64 H    -0.00244   -0.00289    0.00575
 65 H     0.00123    0.00061    0.00194
 66 O     0.07901    0.06885    0.12226
 67 O    -0.01291    0.00654    0.00376
 68 O     0.01754   -0.00876    0.00480
 69 O    -0.04811    0.01298    0.03112
 70 O     0.00833   -0.00612    0.00593
 71 O    -0.00666   -0.01110   -0.00308
 72 O    -0.00194   -0.00073    0.00919
 73 O    -0.00093   -0.00303    0.00200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158473    1.466468   14.197633    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447784    3.681114   14.183448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748855    1.465581   14.197260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029830    3.681690   14.206324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335222    4.347423   16.398234    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030458    2.169817   16.335142    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735989    4.410879   16.266662    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473222    2.174417   16.282811    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737086    5.915657   14.192180    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021244    8.131276   14.191439    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303314    5.887370   14.218433    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584217    8.139913   14.182423    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592562    6.628457   16.273695    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300886    8.831835   16.294917    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028638    6.614037   16.308440    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304526    1.454517   14.194329    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588244    3.686830   14.178717    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181440    4.411149   16.256806    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611778    2.160013   16.297638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163707    5.913407   14.187073    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452396    8.133768   14.177922    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735311    8.851770   16.269645    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449427    6.633399   16.294456    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166778    8.847653   16.253725    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356379    1.831594   19.652197    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992001    2.945749   17.542344    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643727    2.516087   20.008615    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015435    4.600645   19.657876    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190802    4.471035   18.587561    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740107    3.984990   19.651143    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381351    4.918605   18.530712    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757704    1.494366   20.272325    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673794    3.074750   20.302241    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362266    6.173427   19.670691    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354131    7.073287   18.568066    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095263    6.820746   20.114923    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024315    9.002563   19.661117    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195149    8.945663   18.579093    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804958    8.463009   19.700857    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372165    9.334334   18.530101    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661813    5.886692   20.071473    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596324    7.612038   20.078656    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566135    2.694062   19.590936    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032039    4.546977   19.577434    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364270    0.384208   19.536477    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191873    2.301042   20.663935    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490821    7.019816   19.567307    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038812    8.899264   19.572359    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324279    4.847728   19.533006    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099480    6.758845   20.457584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:35  -6.09   +inf  -270.006874    3             
iter:   2  18:55:41  -6.45  -4.21  -270.006750    2             
iter:   3  18:56:48  -7.18  -4.35  -270.006734    2             
iter:   4  18:57:54  -7.42  -4.95  -270.006735    2             

Converged after 4 iterations.

Dipole moment: (43.183498, -3.342644, 0.071785) |e|*Ang

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

Kinetic:       -611.466963
Potential:     +457.886295
External:        +0.000000
XC:            -127.138632
Entropy (-ST):   -0.520651
Local:          +10.972891
--------------------------
Free energy:   -270.267061
Extrapolated:  -270.006735

Fermi level: -2.26519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52616    0.23287
  0   296     -2.49438    0.22705
  0   297     -2.34839    0.17419
  0   298     -2.01647    0.01919

  1   295     -2.59991    0.24150
  1   296     -2.55100    0.23643
  1   297     -2.44664    0.21498
  1   298     -2.36617    0.18324



Forces in eV/Ang:
  0 Cu    0.00273   -0.00820    0.03437
  1 Cu   -0.00087   -0.00272    0.05288
  2 Cu    0.00568   -0.00032    0.04145
  3 Cu   -0.00232   -0.00082    0.03670
  4 Cu    0.01444   -0.00329   -0.02846
  5 Cu   -0.00473    0.00486    0.01407
  6 Cu   -0.02413   -0.02518   -0.04549
  7 Cu    0.00506   -0.02508   -0.05429
  8 Cu    0.00833   -0.00635   -0.00340
  9 Cu    0.00471   -0.00363   -0.00482
 10 Cu    0.01362   -0.00237   -0.00294
 11 Cu    0.00749   -0.00270    0.00225
 12 Cu    0.04298   -0.06997    0.08150
 13 Cu    0.01760   -0.01837    0.01022
 14 Cu    0.01132   -0.01000   -0.01111
 15 Cu    0.02698   -0.01209   -0.01345
 16 Cu   -0.00423    0.00301    0.05142
 17 Cu    0.00583   -0.00235    0.04170
 18 Cu    0.00488    0.01010    0.02924
 19 Cu   -0.01294    0.00117    0.04402
 20 Cu   -0.01011   -0.05584    0.00022
 21 Cu    0.01296   -0.01518   -0.01244
 22 Cu   -0.01720    0.01308   -0.06275
 23 Cu    0.00491   -0.00547   -0.00385
 24 Cu    0.00145   -0.00930   -0.00830
 25 Cu    0.00288   -0.01856    0.01629
 26 Cu    0.00281   -0.00826   -0.00672
 27 Cu    0.00721   -0.01696   -0.00602
 28 Cu    0.00597   -0.02874   -0.01841
 29 Cu    0.01364   -0.02791   -0.00764
 30 Cu   -0.00693    0.00134    0.05023
 31 Cu    0.00340   -0.00054    0.03959
 32 Cu    0.00811   -0.00553   -0.07848
 33 Cu    0.01431   -0.02776   -0.09894
 34 Cu    0.00049   -0.00808   -0.00906
 35 Cu    0.00617   -0.00086   -0.00984
 36 Cu    0.02491   -0.00545   -0.01337
 37 Cu    0.05655   -0.05487   -0.04616
 38 Cu    0.00212    0.00324    0.04453
 39 Cu    0.00896    0.00419    0.05071
 40 Cu   -0.00429   -0.01361   -0.05828
 41 Cu    0.01461   -0.02103   -0.06834
 42 Cu    0.00612   -0.00576   -0.03276
 43 Cu    0.00200   -0.00139   -0.00231
 44 Cu    0.00741   -0.00642   -0.00862
 45 Cu    0.01251   -0.01386   -0.01131
 46 Cu    0.00928   -0.00498   -0.01036
 47 Cu    0.01160   -0.01749   -0.01344
 48 H     0.04061    0.07082    0.11136
 49 H    -0.41488    0.46109   -0.46095
 50 H     0.08765    0.07250    0.10829
 51 H    -0.02060    0.02545   -0.00043
 52 H    -0.00584    0.00410    0.00925
 53 H    -0.01338   -0.02251    0.03746
 54 H    -0.01414   -0.01586    0.01479
 55 H    -0.03224   -0.01096    0.00861
 56 H    -0.03078   -0.01856    0.01777
 57 H     0.01183   -0.01205    0.00274
 58 H     0.00166   -0.00503    0.01191
 59 H    -0.00011   -0.00576    0.01267
 60 H    -0.00772   -0.01107   -0.00586
 61 H    -0.00207   -0.00765    0.00238
 62 H     0.00920   -0.00557    0.00685
 63 H    -0.02074    0.01674    0.00816
 64 H    -0.00200   -0.00217    0.00612
 65 H     0.00134    0.00039    0.00212
 66 O     0.08209    0.06816    0.11968
 67 O    -0.01311    0.00567    0.00195
 68 O     0.01762   -0.00963    0.00344
 69 O    -0.04911    0.02064    0.03252
 70 O     0.00882   -0.00561    0.00556
 71 O    -0.00775   -0.01125   -0.00306
 72 O    -0.00080    0.00034    0.00881
 73 O    -0.00094   -0.00408    0.00190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158470    1.466465   14.197637    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447784    3.681108   14.183446    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748857    1.465580   14.197260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029833    3.681681   14.206320    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335234    4.347427   16.398246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030442    2.169812   16.335150    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735990    4.410867   16.266655    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473214    2.174412   16.282828    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737087    5.915655   14.192172    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021244    8.131273   14.191428    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303315    5.887365   14.218431    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584221    8.139910   14.182427    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592568    6.628445   16.273706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300884    8.831812   16.294916    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028638    6.614036   16.308427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304524    1.454507   14.194333    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588246    3.686823   14.178715    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181436    4.411135   16.256835    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611787    2.160027   16.297651    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163709    5.913399   14.187067    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452392    8.133769   14.177914    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735311    8.851765   16.269640    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449430    6.633398   16.294439    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166773    8.847646   16.253740    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356398    1.831625   19.651977    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991962    2.945790   17.542332    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643799    2.516102   20.008594    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015420    4.600605   19.657867    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190808    4.470797   18.587603    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740173    3.984992   19.651109    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381400    4.918666   18.530715    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757789    1.494274   20.272545    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673857    3.074633   20.302442    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362290    6.173417   19.670694    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354144    7.073308   18.568098    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095280    6.820687   20.114897    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024331    9.002558   19.661133    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195141    8.945654   18.579111    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804978    8.463061   19.700872    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372253    9.334249   18.530047    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661836    5.886629   20.071455    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596329    7.611996   20.078591    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566156    2.694121   19.590832    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032021    4.546701   19.577474    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364327    0.384208   19.536439    ( 0.0000,  0.0000,  0.0000)
  69 O      5.192049    2.300941   20.664046    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490830    7.019808   19.567338    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038834    8.899278   19.572379    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324331    4.847751   19.533011    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099473    6.758787   20.457523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:29  -5.97   +inf  -270.006874    2             
iter:   2  19:01:36  -6.67  -4.31  -270.006853    2             
iter:   3  19:02:42  -7.30  -4.42  -270.006771    2             
iter:   4  19:03:48  -6.31  -4.82  -270.006738    2             
iter:   5  19:04:55  -7.69  -5.20  -270.006738    2             

Converged after 5 iterations.

Dipole moment: (43.182695, -3.342314, 0.071879) |e|*Ang

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

Kinetic:       -611.456200
Potential:     +457.875301
External:        +0.000000
XC:            -127.138680
Entropy (-ST):   -0.520643
Local:          +10.973162
--------------------------
Free energy:   -270.267060
Extrapolated:  -270.006738

Fermi level: -2.26526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52620    0.23287
  0   296     -2.49443    0.22705
  0   297     -2.34843    0.17418
  0   298     -2.01655    0.01919

  1   295     -2.59999    0.24150
  1   296     -2.55107    0.23643
  1   297     -2.44668    0.21497
  1   298     -2.36623    0.18324



Forces in eV/Ang:
  0 Cu    0.00271   -0.00832    0.03402
  1 Cu   -0.00092   -0.00288    0.05239
  2 Cu    0.00576   -0.00040    0.04114
  3 Cu   -0.00227   -0.00101    0.03659
  4 Cu    0.01423   -0.00332   -0.02838
  5 Cu   -0.00490    0.00505    0.01381
  6 Cu   -0.02397   -0.02511   -0.04532
  7 Cu    0.00502   -0.02493   -0.05455
  8 Cu    0.00808   -0.00619   -0.00353
  9 Cu    0.00482   -0.00346   -0.00487
 10 Cu    0.01386   -0.00206   -0.00270
 11 Cu    0.00749   -0.00271    0.00263
 12 Cu    0.04222   -0.06973    0.08124
 13 Cu    0.01764   -0.01862    0.00990
 14 Cu    0.01168   -0.00938   -0.01063
 15 Cu    0.02774   -0.01235   -0.01373
 16 Cu   -0.00429    0.00322    0.05108
 17 Cu    0.00576   -0.00225    0.04146
 18 Cu    0.00489    0.01030    0.02891
 19 Cu   -0.01297    0.00124    0.04355
 20 Cu   -0.00996   -0.05595   -0.00021
 21 Cu    0.01304   -0.01526   -0.01273
 22 Cu   -0.01713    0.01300   -0.06283
 23 Cu    0.00484   -0.00603   -0.00333
 24 Cu    0.00166   -0.00906   -0.00775
 25 Cu    0.00296   -0.01894    0.01668
 26 Cu    0.00274   -0.00808   -0.00637
 27 Cu    0.00705   -0.01645   -0.00539
 28 Cu    0.00575   -0.02891   -0.01784
 29 Cu    0.01339   -0.02798   -0.00650
 30 Cu   -0.00699    0.00112    0.04974
 31 Cu    0.00338   -0.00066    0.03944
 32 Cu    0.00832   -0.00547   -0.07862
 33 Cu    0.01437   -0.02772   -0.09887
 34 Cu    0.00053   -0.00787   -0.00869
 35 Cu    0.00600   -0.00086   -0.01021
 36 Cu    0.02527   -0.00470   -0.01411
 37 Cu    0.05569   -0.05542   -0.04715
 38 Cu    0.00219    0.00340    0.04456
 39 Cu    0.00903    0.00429    0.05039
 40 Cu   -0.00436   -0.01365   -0.05871
 41 Cu    0.01451   -0.02112   -0.06904
 42 Cu    0.00597   -0.00588   -0.03290
 43 Cu    0.00196   -0.00170   -0.00210
 44 Cu    0.00724   -0.00638   -0.00834
 45 Cu    0.01294   -0.01416   -0.01030
 46 Cu    0.00964   -0.00497   -0.00948
 47 Cu    0.01141   -0.01802   -0.01279
 48 H     0.04105    0.07030    0.11164
 49 H    -0.41496    0.46102   -0.46111
 50 H     0.08653    0.07212    0.10881
 51 H    -0.01938    0.02506   -0.00043
 52 H    -0.00595    0.00417    0.01024
 53 H    -0.01335   -0.02233    0.03760
 54 H    -0.01400   -0.01571    0.01460
 55 H    -0.03274   -0.01175    0.00778
 56 H    -0.03075   -0.01833    0.01768
 57 H     0.01153   -0.01147    0.00276
 58 H     0.00168   -0.00499    0.01214
 59 H     0.00034   -0.00571    0.01241
 60 H    -0.00787   -0.01105   -0.00580
 61 H    -0.00195   -0.00757    0.00216
 62 H     0.00939   -0.00545    0.00680
 63 H    -0.02073    0.01663    0.00929
 64 H    -0.00240   -0.00304    0.00573
 65 H     0.00102    0.00060    0.00196
 66 O     0.08360    0.06521    0.12177
 67 O    -0.01206    0.00737    0.00245
 68 O     0.01779   -0.00761    0.00322
 69 O    -0.04943    0.02562    0.03094
 70 O     0.00830   -0.00608    0.00537
 71 O    -0.00749   -0.01148   -0.00321
 72 O    -0.00199   -0.00030    0.00793
 73 O    -0.00095   -0.00346    0.00218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158467    1.466461   14.197641    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447785    3.681100   14.183445    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748858    1.465580   14.197260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029836    3.681670   14.206317    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335247    4.347431   16.398260    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030424    2.169807   16.335161    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735992    4.410853   16.266649    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473205    2.174406   16.282849    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737088    5.915653   14.192163    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021243    8.131270   14.191416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303316    5.887359   14.218428    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584226    8.139905   14.182433    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592576    6.628431   16.273719    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300881    8.831785   16.294916    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028638    6.614034   16.308411    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304521    1.454497   14.194340    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588249    3.686815   14.178713    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181433    4.411120   16.256869    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611798    2.160043   16.297664    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163711    5.913389   14.187061    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452387    8.133771   14.177905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735312    8.851758   16.269634    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449433    6.633397   16.294420    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166768    8.847638   16.253759    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356412    1.831678   19.651708    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991915    2.945839   17.542317    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643879    2.516119   20.008572    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015400    4.600555   19.657857    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190815    4.470504   18.587657    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740254    3.984994   19.651066    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381460    4.918741   18.530720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757883    1.494138   20.272800    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673952    3.074467   20.302697    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362319    6.173407   19.670697    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354160    7.073333   18.568139    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095301    6.820615   20.114865    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024355    9.002552   19.661153    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195131    8.945644   18.579133    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805000    8.463121   19.700891    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372360    9.334143   18.529983    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661864    5.886553   20.071433    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596334    7.611945   20.078513    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566202    2.694172   19.590704    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032007    4.546361   19.577520    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364398    0.384216   19.536388    ( 0.0000,  0.0000,  0.0000)
  69 O      5.192258    2.300884   20.664180    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490840    7.019799   19.567373    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038857    8.899293   19.572403    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324394    4.847778   19.533013    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099465    6.758713   20.457448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:40  -6.62   +inf  -270.006753    2             
iter:   2  19:07:46  -6.86  -4.42  -270.006791    2             
iter:   3  19:08:53  -7.67  -4.49  -270.006742    2             

Converged after 3 iterations.

Dipole moment: (43.180901, -3.341516, 0.072125) |e|*Ang

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

Kinetic:       -611.522522
Potential:     +457.934166
External:        +0.000000
XC:            -127.132255
Entropy (-ST):   -0.520650
Local:          +10.974194
--------------------------
Free energy:   -270.267067
Extrapolated:  -270.006742

Fermi level: -2.26527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52620    0.23286
  0   296     -2.49447    0.22705
  0   297     -2.34845    0.17419
  0   298     -2.01653    0.01919

  1   295     -2.60002    0.24151
  1   296     -2.55109    0.23644
  1   297     -2.44665    0.21496
  1   298     -2.36623    0.18323



Forces in eV/Ang:
  0 Cu    0.00306   -0.00812    0.03316
  1 Cu   -0.00078   -0.00303    0.05092
  2 Cu    0.00563   -0.00005    0.04036
  3 Cu   -0.00209   -0.00103    0.03606
  4 Cu    0.01394   -0.00339   -0.02869
  5 Cu   -0.00492    0.00510    0.01345
  6 Cu   -0.02382   -0.02507   -0.04585
  7 Cu    0.00485   -0.02499   -0.05473
  8 Cu    0.00818   -0.00644   -0.00351
  9 Cu    0.00508   -0.00316   -0.00477
 10 Cu    0.01386   -0.00236   -0.00271
 11 Cu    0.00718   -0.00247    0.00266
 12 Cu    0.04295   -0.07023    0.08168
 13 Cu    0.01783   -0.01842    0.00975
 14 Cu    0.01085   -0.00962   -0.01086
 15 Cu    0.02702   -0.01181   -0.01294
 16 Cu   -0.00454    0.00307    0.05003
 17 Cu    0.00551   -0.00229    0.04110
 18 Cu    0.00506    0.01016    0.02798
 19 Cu   -0.01293    0.00123    0.04262
 20 Cu   -0.00996   -0.05599   -0.00030
 21 Cu    0.01301   -0.01502   -0.01289
 22 Cu   -0.01702    0.01313   -0.06335
 23 Cu    0.00478   -0.00604   -0.00335
 24 Cu    0.00164   -0.00896   -0.00794
 25 Cu    0.00277   -0.01860    0.01630
 26 Cu    0.00263   -0.00800   -0.00671
 27 Cu    0.00737   -0.01687   -0.00537
 28 Cu    0.00590   -0.02821   -0.01836
 29 Cu    0.01314   -0.02809   -0.00721
 30 Cu   -0.00722    0.00130    0.04856
 31 Cu    0.00308   -0.00067    0.03862
 32 Cu    0.00851   -0.00568   -0.07875
 33 Cu    0.01454   -0.02766   -0.09960
 34 Cu    0.00048   -0.00822   -0.00854
 35 Cu    0.00599   -0.00078   -0.00977
 36 Cu    0.02509   -0.00543   -0.01281
 37 Cu    0.05620   -0.05517   -0.04579
 38 Cu    0.00225    0.00326    0.04427
 39 Cu    0.00925    0.00423    0.04970
 40 Cu   -0.00437   -0.01372   -0.05875
 41 Cu    0.01451   -0.02123   -0.06917
 42 Cu    0.00588   -0.00583   -0.03311
 43 Cu    0.00223   -0.00162   -0.00233
 44 Cu    0.00739   -0.00635   -0.00859
 45 Cu    0.01276   -0.01385   -0.01091
 46 Cu    0.00951   -0.00538   -0.00970
 47 Cu    0.01140   -0.01740   -0.01306
 48 H     0.04103    0.07090    0.11042
 49 H    -0.41468    0.46109   -0.46108
 50 H     0.08789    0.07253    0.10810
 51 H    -0.02025    0.02410   -0.00044
 52 H    -0.00579    0.00234    0.00936
 53 H    -0.01317   -0.02235    0.03730
 54 H    -0.01387   -0.01572    0.01467
 55 H    -0.03120   -0.00992    0.00961
 56 H    -0.03146   -0.01658    0.01787
 57 H     0.01175   -0.01173    0.00281
 58 H     0.00172   -0.00493    0.01186
 59 H    -0.00017   -0.00600    0.01246
 60 H    -0.00790   -0.01104   -0.00572
 61 H    -0.00186   -0.00747    0.00199
 62 H     0.00925   -0.00578    0.00687
 63 H    -0.02026    0.01637    0.00858
 64 H    -0.00179   -0.00248    0.00609
 65 H     0.00123   -0.00010    0.00203
 66 O     0.08526    0.06526    0.11728
 67 O    -0.01258    0.00079    0.00059
 68 O     0.01867   -0.01043    0.00346
 69 O    -0.05068    0.02811    0.03535
 70 O     0.00851   -0.00513    0.00465
 71 O    -0.00796   -0.01142   -0.00277
 72 O    -0.00002    0.00039    0.00793
 73 O    -0.00127   -0.00543    0.00120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158463    1.466455   14.197647    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447787    3.681092   14.183445    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748860    1.465579   14.197260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029840    3.681658   14.206313    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335264    4.347435   16.398279    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030402    2.169801   16.335173    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735994    4.410835   16.266641    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473193    2.174399   16.282875    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737090    5.915650   14.192152    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021242    8.131266   14.191402    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303318    5.887353   14.218425    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584231    8.139900   14.182439    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592585    6.628413   16.273736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300878    8.831755   16.294915    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028638    6.614031   16.308391    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304518    1.454483   14.194348    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588252    3.686806   14.178711    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181429    4.411100   16.256913    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611811    2.160061   16.297681    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163714    5.913378   14.187054    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452381    8.133773   14.177894    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735313    8.851751   16.269626    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449437    6.633394   16.294398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166762    8.847628   16.253782    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356421    1.831758   19.651377    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991857    2.945901   17.542298    ( 0.0000,  0.0000,  0.0000)
  50 H      6.643973    2.516139   20.008545    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015374    4.600489   19.657845    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190826    4.470140   18.587724    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740350    3.984997   19.651013    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381534    4.918832   18.530730    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757992    1.493953   20.273103    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674084    3.074247   20.303019    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362355    6.173396   19.670702    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354180    7.073364   18.568188    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095326    6.820526   20.114825    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024387    9.002546   19.661178    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195121    8.945633   18.579159    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805023    8.463189   19.700916    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372493    9.334013   18.529907    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661899    5.886460   20.071406    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596339    7.611883   20.078418    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566284    2.694213   19.590534    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031995    4.545924   19.577569    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364489    0.384224   19.536324    ( 0.0000,  0.0000,  0.0000)
  69 O      5.192503    2.300888   20.664357    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490852    7.019790   19.567411    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038879    8.899309   19.572433    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324476    4.847814   19.533009    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099452    6.758613   20.457354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:35  -5.81   +inf  -270.006928    2             
iter:   2  19:13:41  -7.16  -4.54  -270.006813    2             
iter:   3  19:14:48  -6.70  -4.76  -270.006748    2             
iter:   4  19:15:54  -6.87  -5.00  -270.006751    2             
iter:   5  19:17:00  -7.69  -5.08  -270.006749    2             

Converged after 5 iterations.

Dipole moment: (43.178109, -3.340737, 0.072218) |e|*Ang

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

Kinetic:       -611.471372
Potential:     +457.887566
External:        +0.000000
XC:            -127.136870
Entropy (-ST):   -0.520643
Local:          +10.974250
--------------------------
Free energy:   -270.267070
Extrapolated:  -270.006749

Fermi level: -2.26511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52604    0.23286
  0   296     -2.49431    0.22705
  0   297     -2.34829    0.17419
  0   298     -2.01640    0.01919

  1   295     -2.59985    0.24150
  1   296     -2.55092    0.23643
  1   297     -2.44650    0.21496
  1   298     -2.36608    0.18324



Forces in eV/Ang:
  0 Cu    0.00295   -0.00822    0.03362
  1 Cu   -0.00083   -0.00306    0.05151
  2 Cu    0.00568   -0.00018    0.04088
  3 Cu   -0.00212   -0.00109    0.03662
  4 Cu    0.01390   -0.00336   -0.02850
  5 Cu   -0.00504    0.00526    0.01350
  6 Cu   -0.02373   -0.02506   -0.04553
  7 Cu    0.00493   -0.02483   -0.05471
  8 Cu    0.00793   -0.00628   -0.00380
  9 Cu    0.00496   -0.00316   -0.00507
 10 Cu    0.01397   -0.00209   -0.00283
 11 Cu    0.00734   -0.00257    0.00263
 12 Cu    0.04219   -0.07010    0.08088
 13 Cu    0.01806   -0.01873    0.00912
 14 Cu    0.01131   -0.00896   -0.01101
 15 Cu    0.02775   -0.01225   -0.01423
 16 Cu   -0.00451    0.00322    0.05059
 17 Cu    0.00558   -0.00227    0.04156
 18 Cu    0.00503    0.01030    0.02849
 19 Cu   -0.01293    0.00124    0.04299
 20 Cu   -0.00979   -0.05603   -0.00044
 21 Cu    0.01311   -0.01520   -0.01295
 22 Cu   -0.01700    0.01300   -0.06321
 23 Cu    0.00475   -0.00637   -0.00328
 24 Cu    0.00183   -0.00880   -0.00784
 25 Cu    0.00296   -0.01896    0.01635
 26 Cu    0.00265   -0.00784   -0.00671
 27 Cu    0.00718   -0.01638   -0.00579
 28 Cu    0.00573   -0.02826   -0.01843
 29 Cu    0.01297   -0.02823   -0.00669
 30 Cu   -0.00716    0.00117    0.04903
 31 Cu    0.00315   -0.00069    0.03924
 32 Cu    0.00857   -0.00556   -0.07863
 33 Cu    0.01449   -0.02769   -0.09932
 34 Cu    0.00060   -0.00800   -0.00857
 35 Cu    0.00589   -0.00081   -0.01039
 36 Cu    0.02543   -0.00467   -0.01452
 37 Cu    0.05521   -0.05573   -0.04742
 38 Cu    0.00226    0.00337    0.04483
 39 Cu    0.00920    0.00426    0.05011
 40 Cu   -0.00448   -0.01374   -0.05888
 41 Cu    0.01445   -0.02125   -0.06950
 42 Cu    0.00578   -0.00600   -0.03312
 43 Cu    0.00207   -0.00185   -0.00238
 44 Cu    0.00717   -0.00629   -0.00861
 45 Cu    0.01309   -0.01405   -0.01079
 46 Cu    0.00985   -0.00540   -0.00960
 47 Cu    0.01121   -0.01784   -0.01353
 48 H     0.04321    0.06740    0.11150
 49 H    -0.41484    0.46099   -0.46130
 50 H     0.08825    0.07244    0.10798
 51 H    -0.01803    0.02373   -0.00049
 52 H    -0.00584    0.00292    0.00982
 53 H    -0.01311   -0.02204    0.03749
 54 H    -0.01375   -0.01560    0.01402
 55 H    -0.02836   -0.00456    0.01129
 56 H    -0.03508   -0.01113    0.01484
 57 H     0.01141   -0.01111    0.00291
 58 H     0.00166   -0.00491    0.01162
 59 H     0.00027   -0.00593    0.01227
 60 H    -0.00866   -0.01089   -0.00547
 61 H    -0.00158   -0.00721    0.00170
 62 H     0.00964   -0.00536    0.00678
 63 H    -0.02045    0.01646    0.00937
 64 H    -0.00263   -0.00413    0.00533
 65 H     0.00094   -0.00011    0.00215
 66 O     0.08281    0.06621    0.12268
 67 O    -0.01307    0.00799    0.00202
 68 O     0.01750   -0.00826    0.00342
 69 O    -0.04922    0.01636    0.03104
 70 O     0.00838   -0.00602    0.00576
 71 O    -0.00652   -0.01139   -0.00208
 72 O    -0.00233   -0.00006    0.00824
 73 O    -0.00101   -0.00300    0.00238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158458    1.466448   14.197652    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447789    3.681084   14.183444    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748863    1.465579   14.197261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029844    3.681645   14.206309    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335283    4.347439   16.398299    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030379    2.169794   16.335186    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735995    4.410817   16.266633    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473181    2.174390   16.282905    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737091    5.915644   14.192140    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021242    8.131262   14.191385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303320    5.887344   14.218422    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584237    8.139893   14.182446    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592597    6.628392   16.273755    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300875    8.831720   16.294913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028637    6.614027   16.308368    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304515    1.454467   14.194358    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588256    3.686795   14.178708    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181426    4.411078   16.256962    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611824    2.160082   16.297699    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163717    5.913363   14.187046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452374    8.133776   14.177881    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735314    8.851741   16.269617    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449442    6.633390   16.294371    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166754    8.847617   16.253807    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356433    1.831858   19.650973    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991787    2.945973   17.542272    ( 0.0000,  0.0000,  0.0000)
  50 H      6.644085    2.516161   20.008512    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015346    4.600402   19.657832    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190840    4.469686   18.587808    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740468    3.985002   19.650946    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381626    4.918943   18.530743    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758132    1.493725   20.273471    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674250    3.073978   20.303413    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362398    6.173387   19.670710    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354205    7.073402   18.568248    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095357    6.820417   20.114775    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024428    9.002540   19.661210    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195111    8.945623   18.579190    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805048    8.463271   19.700947    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372657    9.333851   18.529818    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661942    5.886343   20.071371    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596343    7.611805   20.078301    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566402    2.694246   19.590332    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031984    4.545388   19.577628    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364601    0.384240   19.536242    ( 0.0000,  0.0000,  0.0000)
  69 O      5.192803    2.300927   20.664571    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490864    7.019779   19.567457    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038905    8.899325   19.572471    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324573    4.847857   19.533001    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099435    6.758490   20.457240    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:18:45  -5.88   +inf  -270.006899    2             
iter:   2  19:19:52  -6.84  -4.41  -270.006787    2             
iter:   3  19:20:58  -7.37  -4.50  -270.006773    2             
iter:   4  19:22:04  -6.44  -4.89  -270.006751    2             
iter:   5  19:23:10  -7.79  -5.21  -270.006746    2             

Converged after 5 iterations.

Dipole moment: (43.174292, -3.339797, 0.072352) |e|*Ang

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

Kinetic:       -611.482343
Potential:     +457.896985
External:        +0.000000
XC:            -127.135935
Entropy (-ST):   -0.520647
Local:          +10.974871
--------------------------
Free energy:   -270.267069
Extrapolated:  -270.006746

Fermi level: -2.26507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52598    0.23286
  0   296     -2.49428    0.22705
  0   297     -2.34826    0.17419
  0   298     -2.01634    0.01919

  1   295     -2.59983    0.24151
  1   296     -2.55089    0.23644
  1   297     -2.44646    0.21496
  1   298     -2.36603    0.18323



Forces in eV/Ang:
  0 Cu    0.00292   -0.00820    0.03331
  1 Cu   -0.00083   -0.00300    0.05128
  2 Cu    0.00567   -0.00017    0.04054
  3 Cu   -0.00215   -0.00104    0.03616
  4 Cu    0.01399   -0.00335   -0.02862
  5 Cu   -0.00500    0.00519    0.01347
  6 Cu   -0.02381   -0.02511   -0.04565
  7 Cu    0.00495   -0.02488   -0.05473
  8 Cu    0.00808   -0.00637   -0.00341
  9 Cu    0.00494   -0.00317   -0.00459
 10 Cu    0.01385   -0.00226   -0.00249
 11 Cu    0.00730   -0.00244    0.00289
 12 Cu    0.04212   -0.07004    0.08141
 13 Cu    0.01812   -0.01863    0.00981
 14 Cu    0.01125   -0.00903   -0.01041
 15 Cu    0.02768   -0.01224   -0.01354
 16 Cu   -0.00446    0.00317    0.05025
 17 Cu    0.00561   -0.00229    0.04115
 18 Cu    0.00500    0.01024    0.02817
 19 Cu   -0.01292    0.00121    0.04274
 20 Cu   -0.00983   -0.05601   -0.00042
 21 Cu    0.01309   -0.01516   -0.01296
 22 Cu   -0.01704    0.01304   -0.06329
 23 Cu    0.00482   -0.00617   -0.00295
 24 Cu    0.00172   -0.00895   -0.00749
 25 Cu    0.00290   -0.01874    0.01668
 26 Cu    0.00262   -0.00803   -0.00642
 27 Cu    0.00712   -0.01641   -0.00525
 28 Cu    0.00575   -0.02820   -0.01788
 29 Cu    0.01309   -0.02812   -0.00631
 30 Cu   -0.00712    0.00120    0.04879
 31 Cu    0.00318   -0.00066    0.03885
 32 Cu    0.00849   -0.00561   -0.07866
 33 Cu    0.01448   -0.02770   -0.09943
 34 Cu    0.00059   -0.00804   -0.00838
 35 Cu    0.00594   -0.00073   -0.00993
 36 Cu    0.02546   -0.00465   -0.01391
 37 Cu    0.05534   -0.05584   -0.04658
 38 Cu    0.00223    0.00334    0.04435
 39 Cu    0.00915    0.00424    0.04980
 40 Cu   -0.00445   -0.01373   -0.05885
 41 Cu    0.01447   -0.02124   -0.06938
 42 Cu    0.00584   -0.00594   -0.03322
 43 Cu    0.00206   -0.00168   -0.00195
 44 Cu    0.00732   -0.00638   -0.00819
 45 Cu    0.01295   -0.01408   -0.01024
 46 Cu    0.00973   -0.00529   -0.00907
 47 Cu    0.01138   -0.01778   -0.01302
 48 H     0.04563    0.06385    0.11138
 49 H    -0.41482    0.46100   -0.46134
 50 H     0.09029    0.07292    0.10695
 51 H    -0.01717    0.02267   -0.00060
 52 H    -0.00568    0.00182    0.00903
 53 H    -0.01286   -0.02189    0.03729
 54 H    -0.01360   -0.01552    0.01342
 55 H    -0.02419    0.00257    0.01487
 56 H    -0.03963   -0.00389    0.01182
 57 H     0.01136   -0.01092    0.00293
 58 H     0.00164   -0.00487    0.01108
 59 H     0.00004   -0.00611    0.01218
 60 H    -0.00946   -0.01079   -0.00532
 61 H    -0.00140   -0.00700    0.00158
 62 H     0.01013   -0.00494    0.00662
 63 H    -0.02021    0.01633    0.00893
 64 H    -0.00261   -0.00465    0.00511
 65 H     0.00101   -0.00079    0.00233
 66 O     0.07990    0.06906    0.12177
 67 O    -0.01432    0.00578    0.00163
 68 O     0.01755   -0.01018    0.00368
 69 O    -0.04893    0.00390    0.03250
 70 O     0.00845   -0.00577    0.00561
 71 O    -0.00557   -0.01136   -0.00199
 72 O    -0.00206    0.00001    0.00857
 73 O    -0.00094   -0.00272    0.00200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158453    1.466439   14.197660    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447791    3.681075   14.183445    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748866    1.465577   14.197263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029850    3.681629   14.206306    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335303    4.347442   16.398324    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030353    2.169785   16.335204    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735998    4.410796   16.266626    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473167    2.174379   16.282942    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737093    5.915637   14.192127    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021241    8.131257   14.191368    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303324    5.887334   14.218418    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584244    8.139885   14.182456    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592611    6.628367   16.273781    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300871    8.831680   16.294913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028635    6.614021   16.308342    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304511    1.454447   14.194373    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588260    3.686782   14.178705    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181424    4.411054   16.257021    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611836    2.160103   16.297719    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163721    5.913345   14.187037    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452366    8.133778   14.177867    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735316    8.851729   16.269609    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449449    6.633385   16.294340    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166744    8.847603   16.253838    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356458    1.831969   19.650477    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991700    2.946062   17.542239    ( 0.0000,  0.0000,  0.0000)
  50 H      6.644229    2.516189   20.008466    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015322    4.600286   19.657817    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190861    4.469115   18.587912    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740611    3.985010   19.650861    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381743    4.919080   18.530756    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758330    1.493476   20.273937    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674441    3.073679   20.303883    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362451    6.173381   19.670721    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354235    7.073449   18.568318    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095393    6.820280   20.114712    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024476    9.002535   19.661252    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195102    8.945614   18.579227    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805079    8.463371   19.700985    ( 0.0000,  0.0000,  0.0000)
  63 H      1.372861    9.333649   18.529710    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661993    5.886191   20.071324    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596346    7.611706   20.078161    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566550    2.694281   19.590083    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031971    4.544717   19.577698    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364739    0.384257   19.536139    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193172    2.300955   20.664836    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490877    7.019767   19.567513    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038941    8.899344   19.572521    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324690    4.847911   19.532987    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099414    6.758339   20.457099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:24:56  -6.02   +inf  -270.006834    2             
iter:   2  19:26:02  -7.42  -4.65  -270.006771    2             
iter:   3  19:27:08  -6.88  -4.83  -270.006741    2             
iter:   4  19:28:15  -7.37  -4.98  -270.006732    2             
iter:   5  19:29:21  -7.46  -5.12  -270.006744    2             

Converged after 5 iterations.

Dipole moment: (43.169577, -3.338610, 0.072437) |e|*Ang

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

Kinetic:       -611.483268
Potential:     +457.897324
External:        +0.000000
XC:            -127.135840
Entropy (-ST):   -0.520636
Local:          +10.975358
--------------------------
Free energy:   -270.267062
Extrapolated:  -270.006744

Fermi level: -2.26482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52573    0.23286
  0   296     -2.49404    0.22706
  0   297     -2.34802    0.17419
  0   298     -2.01613    0.01919

  1   295     -2.59957    0.24151
  1   296     -2.55064    0.23643
  1   297     -2.44626    0.21497
  1   298     -2.36580    0.18324



Forces in eV/Ang:
  0 Cu    0.00298   -0.00818    0.03391
  1 Cu   -0.00081   -0.00304    0.05176
  2 Cu    0.00566   -0.00014    0.04118
  3 Cu   -0.00212   -0.00107    0.03690
  4 Cu    0.01389   -0.00338   -0.02818
  5 Cu   -0.00506    0.00528    0.01384
  6 Cu   -0.02371   -0.02511   -0.04517
  7 Cu    0.00494   -0.02482   -0.05434
  8 Cu    0.00802   -0.00636   -0.00356
  9 Cu    0.00494   -0.00310   -0.00467
 10 Cu    0.01386   -0.00221   -0.00257
 11 Cu    0.00729   -0.00240    0.00288
 12 Cu    0.04188   -0.07009    0.08100
 13 Cu    0.01838   -0.01874    0.00937
 14 Cu    0.01121   -0.00870   -0.01067
 15 Cu    0.02781   -0.01229   -0.01415
 16 Cu   -0.00451    0.00319    0.05086
 17 Cu    0.00556   -0.00229    0.04187
 18 Cu    0.00504    0.01027    0.02878
 19 Cu   -0.01292    0.00122    0.04329
 20 Cu   -0.00973   -0.05605   -0.00007
 21 Cu    0.01314   -0.01518   -0.01258
 22 Cu   -0.01700    0.01301   -0.06290
 23 Cu    0.00479   -0.00634   -0.00292
 24 Cu    0.00180   -0.00883   -0.00747
 25 Cu    0.00295   -0.01880    0.01658
 26 Cu    0.00256   -0.00796   -0.00655
 27 Cu    0.00712   -0.01630   -0.00562
 28 Cu    0.00574   -0.02792   -0.01808
 29 Cu    0.01294   -0.02821   -0.00630
 30 Cu   -0.00716    0.00121    0.04930
 31 Cu    0.00312   -0.00068    0.03952
 32 Cu    0.00856   -0.00561   -0.07816
 33 Cu    0.01451   -0.02770   -0.09900
 34 Cu    0.00065   -0.00797   -0.00837
 35 Cu    0.00591   -0.00073   -0.01005
 36 Cu    0.02561   -0.00443   -0.01457
 37 Cu    0.05497   -0.05615   -0.04712
 38 Cu    0.00224    0.00335    0.04514
 39 Cu    0.00920    0.00424    0.05042
 40 Cu   -0.00452   -0.01377   -0.05847
 41 Cu    0.01443   -0.02129   -0.06911
 42 Cu    0.00576   -0.00601   -0.03284
 43 Cu    0.00203   -0.00173   -0.00199
 44 Cu    0.00727   -0.00636   -0.00822
 45 Cu    0.01304   -0.01408   -0.01033
 46 Cu    0.00983   -0.00542   -0.00913
 47 Cu    0.01129   -0.01779   -0.01358
 48 H     0.04861    0.05918    0.11164
 49 H    -0.41485    0.46098   -0.46150
 50 H     0.09244    0.07329    0.10594
 51 H    -0.01582    0.02160   -0.00069
 52 H    -0.00555    0.00091    0.00829
 53 H    -0.01260   -0.02164    0.03719
 54 H    -0.01341   -0.01538    0.01252
 55 H    -0.01982    0.00962    0.01835
 56 H    -0.04448    0.00343    0.00839
 57 H     0.01124   -0.01061    0.00302
 58 H     0.00160   -0.00482    0.01055
 59 H    -0.00001   -0.00623    0.01204
 60 H    -0.01025   -0.01063   -0.00506
 61 H    -0.00112   -0.00669    0.00159
 62 H     0.01077   -0.00430    0.00647
 63 H    -0.02002    0.01620    0.00856
 64 H    -0.00286   -0.00560    0.00468
 65 H     0.00093   -0.00131    0.00249
 66 O     0.07467    0.07351    0.12373
 67 O    -0.01574    0.00704    0.00255
 68 O     0.01672   -0.01129    0.00472
 69 O    -0.04767   -0.01468    0.03200
 70 O     0.00850   -0.00596    0.00632
 71 O    -0.00408   -0.01132   -0.00168
 72 O    -0.00280   -0.00010    0.00957
 73 O    -0.00088   -0.00171    0.00225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158447    1.466428   14.197669    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447794    3.681065   14.183447    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748869    1.465576   14.197268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029856    3.681612   14.206304    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335324    4.347446   16.398353    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030327    2.169774   16.335225    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736000    4.410774   16.266620    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473153    2.174365   16.282985    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737096    5.915626   14.192114    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021241    8.131252   14.191349    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303328    5.887323   14.218415    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584252    8.139875   14.182469    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592628    6.628339   16.273812    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300866    8.831636   16.294914    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028631    6.614014   16.308313    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304506    1.454423   14.194392    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588266    3.686768   14.178701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181424    4.411028   16.257088    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611848    2.160125   16.297739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163726    5.913323   14.187029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452357    8.133781   14.177852    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735320    8.851715   16.269601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449459    6.633378   16.294306    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166732    8.847586   16.253872    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356516    1.832064   19.649881    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991593    2.946167   17.542194    ( 0.0000,  0.0000,  0.0000)
  50 H      6.644420    2.516226   20.008400    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015309    4.600130   19.657801    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190890    4.468403   18.588033    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740786    3.985021   19.650752    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381890    4.919247   18.530765    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758621    1.493239   20.274532    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674637    3.073386   20.304422    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362516    6.173381   19.670736    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354270    7.073505   18.568398    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095437    6.820110   20.114634    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024528    9.002535   19.661307    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195096    8.945610   18.579270    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805118    8.463497   19.701031    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373111    9.333399   18.529577    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662052    5.885996   20.071258    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596348    7.611579   20.077993    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566704    2.694342   19.589791    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031946    4.543894   19.577785    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364904    0.384269   19.536018    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193633    2.300872   20.665158    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490892    7.019752   19.567584    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038997    8.899365   19.572586    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324825    4.847975   19.532973    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099386    6.758160   20.456929    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:31:06  -5.82   +inf  -270.006841    2             
iter:   2  19:32:12  -6.63  -4.30  -270.006823    2             
iter:   3  19:33:19  -7.25  -4.40  -270.006746    2             
iter:   4  19:34:25  -6.52  -4.82  -270.006728    2             
iter:   5  19:35:31  -7.24  -5.12  -270.006732    2             
iter:   6  19:36:37  -8.40  -5.12  -270.006729    2             

Converged after 6 iterations.

Dipole moment: (43.164806, -3.337667, 0.072525) |e|*Ang

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

Kinetic:       -611.492952
Potential:     +457.906414
External:        +0.000000
XC:            -127.134240
Entropy (-ST):   -0.520641
Local:          +10.974368
--------------------------
Free energy:   -270.267049
Extrapolated:  -270.006729

Fermi level: -2.26499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52587    0.23286
  0   296     -2.49421    0.22706
  0   297     -2.34819    0.17419
  0   298     -2.01627    0.01919

  1   295     -2.59977    0.24151
  1   296     -2.55081    0.23644
  1   297     -2.44637    0.21496
  1   298     -2.36595    0.18324



Forces in eV/Ang:
  0 Cu    0.00289   -0.00818    0.03332
  1 Cu   -0.00083   -0.00300    0.05120
  2 Cu    0.00570   -0.00017    0.04053
  3 Cu   -0.00216   -0.00107    0.03620
  4 Cu    0.01389   -0.00343   -0.02857
  5 Cu   -0.00507    0.00531    0.01347
  6 Cu   -0.02371   -0.02515   -0.04550
  7 Cu    0.00493   -0.02478   -0.05476
  8 Cu    0.00808   -0.00632   -0.00347
  9 Cu    0.00485   -0.00320   -0.00451
 10 Cu    0.01373   -0.00222   -0.00250
 11 Cu    0.00739   -0.00238    0.00299
 12 Cu    0.04152   -0.06983    0.08130
 13 Cu    0.01847   -0.01891    0.00996
 14 Cu    0.01137   -0.00842   -0.01001
 15 Cu    0.02797   -0.01246   -0.01399
 16 Cu   -0.00445    0.00319    0.05023
 17 Cu    0.00563   -0.00231    0.04118
 18 Cu    0.00498    0.01027    0.02812
 19 Cu   -0.01293    0.00120    0.04271
 20 Cu   -0.00970   -0.05605   -0.00046
 21 Cu    0.01318   -0.01522   -0.01301
 22 Cu   -0.01704    0.01301   -0.06327
 23 Cu    0.00484   -0.00639   -0.00285
 24 Cu    0.00178   -0.00884   -0.00744
 25 Cu    0.00306   -0.01891    0.01675
 26 Cu    0.00260   -0.00804   -0.00654
 27 Cu    0.00704   -0.01633   -0.00513
 28 Cu    0.00571   -0.02776   -0.01739
 29 Cu    0.01289   -0.02845   -0.00523
 30 Cu   -0.00711    0.00119    0.04875
 31 Cu    0.00318   -0.00064    0.03889
 32 Cu    0.00856   -0.00559   -0.07855
 33 Cu    0.01452   -0.02775   -0.09938
 34 Cu    0.00071   -0.00785   -0.00833
 35 Cu    0.00589   -0.00070   -0.01000
 36 Cu    0.02578   -0.00416   -0.01453
 37 Cu    0.05475   -0.05647   -0.04708
 38 Cu    0.00224    0.00335    0.04439
 39 Cu    0.00914    0.00423    0.04976
 40 Cu   -0.00454   -0.01374   -0.05889
 41 Cu    0.01442   -0.02125   -0.06960
 42 Cu    0.00578   -0.00603   -0.03332
 43 Cu    0.00188   -0.00176   -0.00178
 44 Cu    0.00725   -0.00629   -0.00811
 45 Cu    0.01303   -0.01414   -0.00945
 46 Cu    0.00993   -0.00547   -0.00831
 47 Cu    0.01133   -0.01782   -0.01335
 48 H     0.05062    0.05571    0.11371
 49 H    -0.41490    0.46088   -0.46155
 50 H     0.09363    0.07328    0.10544
 51 H    -0.01476    0.02108   -0.00059
 52 H    -0.00549    0.00218    0.00754
 53 H    -0.01286   -0.02135    0.03738
 54 H    -0.01358   -0.01556    0.01194
 55 H    -0.01771    0.01357    0.01863
 56 H    -0.04693    0.00649    0.00548
 57 H     0.01101   -0.01045    0.00321
 58 H     0.00149   -0.00498    0.01014
 59 H    -0.00005   -0.00601    0.01212
 60 H    -0.01026   -0.01058   -0.00477
 61 H    -0.00077   -0.00630    0.00208
 62 H     0.01103   -0.00429    0.00647
 63 H    -0.02053    0.01664    0.00854
 64 H    -0.00349   -0.00667    0.00418
 65 H     0.00057   -0.00124    0.00287
 66 O     0.06846    0.07923    0.13038
 67 O    -0.01636    0.01864    0.00476
 68 O     0.01398   -0.00947    0.00423
 69 O    -0.04595   -0.02982    0.02661
 70 O     0.00865   -0.00689    0.00728
 71 O    -0.00333   -0.01194   -0.00247
 72 O    -0.00544   -0.00013    0.01086
 73 O    -0.00010    0.00102    0.00396

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158441    1.466414   14.197679    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447798    3.681055   14.183453    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748873    1.465574   14.197276    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029864    3.681593   14.206304    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335344    4.347450   16.398387    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030300    2.169760   16.335254    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736004    4.410754   16.266620    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473139    2.174347   16.283036    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737099    5.915610   14.192100    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021241    8.131247   14.191330    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303335    5.887310   14.218412    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584261    8.139862   14.182485    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592647    6.628307   16.273853    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300861    8.831588   16.294922    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028627    6.614004   16.308287    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304501    1.454395   14.194416    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588272    3.686753   14.178696    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181428    4.411002   16.257164    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611855    2.160145   16.297757    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163731    5.913297   14.187022    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452347    8.133785   14.177837    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735325    8.851698   16.269599    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449472    6.633368   16.294273    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166718    8.847566   16.253912    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356620    1.832120   19.649188    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991469    2.946285   17.542142    ( 0.0000,  0.0000,  0.0000)
  50 H      6.644669    2.516272   20.008305    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015318    4.599927   19.657785    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190930    4.467544   18.588170    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740991    3.985038   19.650618    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382068    4.919446   18.530766    ( 0.0000,  0.0000,  0.0000)
  55 H      4.759031    1.493041   20.275267    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674827    3.073117   20.305015    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362591    6.173391   19.670759    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354310    7.073572   18.568484    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095487    6.819907   20.114538    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024585    9.002542   19.661379    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195096    8.945614   18.579323    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805166    8.463651   19.701085    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373409    9.333099   18.529417    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662117    5.885745   20.071170    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596344    7.611423   20.077799    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566826    2.694466   19.589490    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031907    4.542972   19.577907    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365080    0.384286   19.535872    ( 0.0000,  0.0000,  0.0000)
  69 O      5.194209    2.300579   20.665505    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490908    7.019728   19.567676    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039080    8.899387   19.572664    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324965    4.848049   19.532967    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099356    6.757966   20.456736    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:23  -5.79   +inf  -270.006853    3             
iter:   2  19:39:29  -7.22  -4.51  -270.006760    2             
iter:   3  19:40:35  -6.79  -4.65  -270.006725    2             
iter:   4  19:41:42  -6.83  -4.78  -270.006708    2             
iter:   5  19:42:48  -7.48  -4.97  -270.006727    2             

Converged after 5 iterations.

Dipole moment: (43.161290, -3.336559, 0.072632) |e|*Ang

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

Kinetic:       -611.518456
Potential:     +457.926943
External:        +0.000000
XC:            -127.130865
Entropy (-ST):   -0.520626
Local:          +10.975965
--------------------------
Free energy:   -270.267040
Extrapolated:  -270.006727

Fermi level: -2.26453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52542    0.23286
  0   296     -2.49376    0.22706
  0   297     -2.34774    0.17420
  0   298     -2.01585    0.01920

  1   295     -2.59929    0.24151
  1   296     -2.55034    0.23643
  1   297     -2.44600    0.21498
  1   298     -2.36552    0.18325



Forces in eV/Ang:
  0 Cu    0.00292   -0.00816    0.03443
  1 Cu   -0.00081   -0.00302    0.05223
  2 Cu    0.00568   -0.00012    0.04163
  3 Cu   -0.00214   -0.00107    0.03736
  4 Cu    0.01387   -0.00342   -0.02785
  5 Cu   -0.00504    0.00530    0.01413
  6 Cu   -0.02368   -0.02517   -0.04474
  7 Cu    0.00490   -0.02478   -0.05396
  8 Cu    0.00815   -0.00634   -0.00352
  9 Cu    0.00492   -0.00313   -0.00443
 10 Cu    0.01371   -0.00230   -0.00250
 11 Cu    0.00728   -0.00222    0.00297
 12 Cu    0.04146   -0.07001    0.08125
 13 Cu    0.01859   -0.01853    0.00972
 14 Cu    0.01119   -0.00852   -0.00996
 15 Cu    0.02792   -0.01225   -0.01381
 16 Cu   -0.00448    0.00318    0.05130
 17 Cu    0.00562   -0.00231    0.04235
 18 Cu    0.00501    0.01026    0.02920
 19 Cu   -0.01292    0.00121    0.04374
 20 Cu   -0.00969   -0.05605    0.00023
 21 Cu    0.01320   -0.01521   -0.01225
 22 Cu   -0.01703    0.01296   -0.06262
 23 Cu    0.00490   -0.00627   -0.00269
 24 Cu    0.00171   -0.00887   -0.00725
 25 Cu    0.00292   -0.01870    0.01673
 26 Cu    0.00250   -0.00809   -0.00659
 27 Cu    0.00694   -0.01625   -0.00514
 28 Cu    0.00577   -0.02765   -0.01760
 29 Cu    0.01303   -0.02834   -0.00560
 30 Cu   -0.00712    0.00123    0.04977
 31 Cu    0.00315   -0.00066    0.04001
 32 Cu    0.00858   -0.00565   -0.07770
 33 Cu    0.01452   -0.02774   -0.09870
 34 Cu    0.00068   -0.00780   -0.00848
 35 Cu    0.00587   -0.00066   -0.00980
 36 Cu    0.02576   -0.00419   -0.01447
 37 Cu    0.05482   -0.05653   -0.04671
 38 Cu    0.00225    0.00335    0.04558
 39 Cu    0.00914    0.00424    0.05085
 40 Cu   -0.00454   -0.01377   -0.05816
 41 Cu    0.01441   -0.02128   -0.06885
 42 Cu    0.00575   -0.00605   -0.03263
 43 Cu    0.00191   -0.00162   -0.00171
 44 Cu    0.00741   -0.00639   -0.00798
 45 Cu    0.01287   -0.01409   -0.00958
 46 Cu    0.00974   -0.00545   -0.00835
 47 Cu    0.01145   -0.01771   -0.01342
 48 H     0.05036    0.05673    0.11142
 49 H    -0.41486    0.46094   -0.46172
 50 H     0.09373    0.07313    0.10522
 51 H    -0.01593    0.01865   -0.00053
 52 H    -0.00547   -0.00199    0.00752
 53 H    -0.01258   -0.02142    0.03701
 54 H    -0.01309   -0.01519    0.01180
 55 H    -0.01882    0.00750    0.01827
 56 H    -0.04467    0.00323    0.00816
 57 H     0.01126   -0.01044    0.00329
 58 H     0.00170   -0.00482    0.01039
 59 H    -0.00037   -0.00632    0.01178
 60 H    -0.00968   -0.01057   -0.00470
 61 H    -0.00053   -0.00604    0.00244
 62 H     0.01150   -0.00397    0.00637
 63 H    -0.01935    0.01564    0.00762
 64 H    -0.00235   -0.00562    0.00473
 65 H     0.00043   -0.00168    0.00243
 66 O     0.06844    0.07934    0.12372
 67 O    -0.01586    0.00220    0.00431
 68 O     0.01574   -0.01400    0.00718
 69 O    -0.04765   -0.02876    0.03499
 70 O     0.00825   -0.00555    0.00617
 71 O    -0.00377   -0.01266   -0.00298
 72 O    -0.00283   -0.00023    0.01047
 73 O    -0.00068   -0.00248    0.00161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158436    1.466397   14.197691    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447802    3.681045   14.183463    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748877    1.465571   14.197288    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029873    3.681574   14.206307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335361    4.347453   16.398429    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030276    2.169746   16.335291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736010    4.410733   16.266628    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473126    2.174326   16.283097    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737104    5.915591   14.192088    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021242    8.131240   14.191312    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303343    5.887295   14.218411    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584270    8.139846   14.182504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592668    6.628271   16.273904    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300855    8.831538   16.294934    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028622    6.613991   16.308261    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304496    1.454363   14.194444    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588280    3.686738   14.178692    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181437    4.410976   16.257250    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611860    2.160161   16.297776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163736    5.913267   14.187017    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452337    8.133788   14.177822    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735331    8.851677   16.269604    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449489    6.633356   16.294240    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166704    8.847543   16.253957    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356777    1.832137   19.648376    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991319    2.946423   17.542070    ( 0.0000,  0.0000,  0.0000)
  50 H      6.644985    2.516327   20.008178    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015344    4.599656   19.657769    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190985    4.466486   18.588326    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741231    3.985060   19.650450    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382288    4.919681   18.530754    ( 0.0000,  0.0000,  0.0000)
  55 H      4.759575    1.492849   20.276159    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675029    3.072856   20.305686    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362683    6.173413   19.670790    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354358    7.073650   18.568579    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095541    6.819662   20.114421    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024652    9.002558   19.661470    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195105    8.945631   18.579390    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805227    8.463842   19.701148    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373768    9.332734   18.529219    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662195    5.885440   20.071059    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596334    7.611230   20.077574    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566911    2.694663   19.589135    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031855    4.541818   19.578065    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365282    0.384276   19.535721    ( 0.0000,  0.0000,  0.0000)
  69 O      5.194910    2.300052   20.665939    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490923    7.019705   19.567786    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039191    8.899404   19.572752    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325127    4.848134   19.532966    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099319    6.757730   20.456501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:45:21  -5.58   +inf  -270.007094    2             
iter:   2  19:46:27  -5.85  -3.90  -270.007067    2             
iter:   3  19:47:34  -6.63  -4.01  -270.006715    2             
iter:   4  19:48:40  -6.45  -4.65  -270.006698    2             
iter:   5  19:49:46  -6.73  -4.92  -270.006724    2             
iter:   6  19:50:52  -8.07  -4.81  -270.006715    2             

Converged after 6 iterations.

Dipole moment: (43.159243, -3.335929, 0.072499) |e|*Ang

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

Kinetic:       -611.566757
Potential:     +457.968969
External:        +0.000000
XC:            -127.123633
Entropy (-ST):   -0.520627
Local:          +10.975019
--------------------------
Free energy:   -270.267029
Extrapolated:  -270.006715

Fermi level: -2.26500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52586    0.23285
  0   296     -2.49425    0.22706
  0   297     -2.34821    0.17419
  0   298     -2.01631    0.01919

  1   295     -2.59981    0.24151
  1   296     -2.55083    0.23644
  1   297     -2.44639    0.21496
  1   298     -2.36598    0.18324



Forces in eV/Ang:
  0 Cu    0.00299   -0.00812    0.03344
  1 Cu   -0.00077   -0.00308    0.05091
  2 Cu    0.00565   -0.00005    0.04066
  3 Cu   -0.00208   -0.00114    0.03650
  4 Cu    0.01367   -0.00354   -0.02836
  5 Cu   -0.00516    0.00548    0.01349
  6 Cu   -0.02355   -0.02518   -0.04527
  7 Cu    0.00485   -0.02466   -0.05456
  8 Cu    0.00810   -0.00634   -0.00365
  9 Cu    0.00497   -0.00309   -0.00446
 10 Cu    0.01372   -0.00229   -0.00254
 11 Cu    0.00723   -0.00220    0.00301
 12 Cu    0.04110   -0.06964    0.08198
 13 Cu    0.01864   -0.01873    0.01037
 14 Cu    0.01113   -0.00800   -0.00848
 15 Cu    0.02787   -0.01228   -0.01316
 16 Cu   -0.00456    0.00319    0.05020
 17 Cu    0.00555   -0.00232    0.04153
 18 Cu    0.00505    0.01026    0.02811
 19 Cu   -0.01291    0.00119    0.04266
 20 Cu   -0.00954   -0.05609   -0.00037
 21 Cu    0.01329   -0.01520   -0.01288
 22 Cu   -0.01699    0.01299   -0.06330
 23 Cu    0.00489   -0.00652   -0.00262
 24 Cu    0.00182   -0.00876   -0.00729
 25 Cu    0.00302   -0.01880    0.01675
 26 Cu    0.00247   -0.00803   -0.00675
 27 Cu    0.00699   -0.01624   -0.00423
 28 Cu    0.00586   -0.02737   -0.01680
 29 Cu    0.01267   -0.02878   -0.00399
 30 Cu   -0.00716    0.00122    0.04860
 31 Cu    0.00305   -0.00066    0.03911
 32 Cu    0.00872   -0.00568   -0.07819
 33 Cu    0.01462   -0.02777   -0.09941
 34 Cu    0.00076   -0.00781   -0.00849
 35 Cu    0.00581   -0.00064   -0.00998
 36 Cu    0.02603   -0.00403   -0.01363
 37 Cu    0.05478   -0.05702   -0.04619
 38 Cu    0.00229    0.00335    0.04485
 39 Cu    0.00920    0.00421    0.04986
 40 Cu   -0.00465   -0.01378   -0.05873
 41 Cu    0.01436   -0.02132   -0.06963
 42 Cu    0.00564   -0.00612   -0.03334
 43 Cu    0.00184   -0.00170   -0.00172
 44 Cu    0.00733   -0.00630   -0.00806
 45 Cu    0.01288   -0.01418   -0.00849
 46 Cu    0.01001   -0.00574   -0.00692
 47 Cu    0.01132   -0.01761   -0.01281
 48 H     0.04713    0.06225    0.11320
 49 H    -0.41479    0.46078   -0.46154
 50 H     0.09118    0.07199    0.10674
 51 H    -0.01703    0.01801   -0.00004
 52 H    -0.00558   -0.00054    0.00842
 53 H    -0.01348   -0.02140    0.03747
 54 H    -0.01338   -0.01549    0.01273
 55 H    -0.02515   -0.00349    0.01076
 56 H    -0.03690   -0.00871    0.01232
 57 H     0.01113   -0.01073    0.00360
 58 H     0.00170   -0.00509    0.01091
 59 H    -0.00045   -0.00600    0.01194
 60 H    -0.00770   -0.01077   -0.00446
 61 H    -0.00019   -0.00566    0.00313
 62 H     0.01054   -0.00564    0.00682
 63 H    -0.01995    0.01614    0.00867
 64 H    -0.00248   -0.00558    0.00494
 65 H    -0.00034   -0.00103    0.00250
 66 O     0.07543    0.07501    0.12975
 67 O    -0.01237    0.01707    0.00414
 68 O     0.01328   -0.00839    0.00462
 69 O    -0.04889   -0.00065    0.02884
 70 O     0.00788   -0.00605    0.00568
 71 O    -0.00623   -0.01386   -0.00428
 72 O    -0.00497    0.00073    0.00959
 73 O    -0.00054   -0.00271    0.00348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158431    1.466377   14.197703    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447808    3.681035   14.183479    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748881    1.465568   14.197305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029884    3.681555   14.206313    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335373    4.347459   16.398486    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030255    2.169730   16.335346    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736016    4.410718   16.266661    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473114    2.174301   16.283178    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737111    5.915564   14.192078    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021243    8.131234   14.191294    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303355    5.887279   14.218411    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584278    8.139826   14.182527    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592692    6.628231   16.273980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300849    8.831488   16.294963    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028613    6.613970   16.308252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304491    1.454327   14.194477    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588288    3.686722   14.178685    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181454    4.410953   16.257358    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611859    2.160170   16.297798    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163741    5.913233   14.187015    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452327    8.133792   14.177808    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735339    8.851652   16.269630    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449512    6.633337   16.294223    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166688    8.847518   16.254014    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356973    1.832155   19.647426    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991142    2.946577   17.541983    ( 0.0000,  0.0000,  0.0000)
  50 H      6.645361    2.516384   20.008018    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015384    4.599288   19.657762    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191060    4.465177   18.588516    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741507    3.985088   19.650238    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382562    4.919961   18.530737    ( 0.0000,  0.0000,  0.0000)
  55 H      4.760249    1.492565   20.277183    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675326    3.072496   20.306492    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362795    6.173452   19.670836    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354414    7.073739   18.568692    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095599    6.819364   20.114277    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024753    9.002589   19.661590    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195130    8.945670   18.579482    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805293    8.464066   19.701226    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374201    9.332287   18.528981    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662289    5.885061   20.070916    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596307    7.610996   20.077310    ( 0.0000,  0.0000,  0.0000)
  66 O      7.567012    2.694914   19.588761    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031820    4.540489   19.578272    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365492    0.384282   19.535538    ( 0.0000,  0.0000,  0.0000)
  69 O      5.195777    2.299474   20.666423    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490930    7.019678   19.567913    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039318    8.899408   19.572844    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325297    4.848241   19.532964    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099270    6.757435   20.456226    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:53:24  -5.28   +inf  -270.007051    3             
iter:   2  19:54:30  -6.74  -4.28  -270.006820    2             
iter:   3  19:55:37  -6.25  -4.44  -270.006662    2             
iter:   4  19:56:43  -6.01  -4.45  -270.006683    2             
iter:   5  19:57:50  -6.87  -4.76  -270.006660    2             
iter:   6  19:58:56  -7.56  -4.93  -270.006669    2             

Converged after 6 iterations.

Dipole moment: (43.157241, -3.334895, 0.072073) |e|*Ang

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

Kinetic:       -611.563629
Potential:     +457.963704
External:        +0.000000
XC:            -127.121508
Entropy (-ST):   -0.520613
Local:          +10.975070
--------------------------
Free energy:   -270.266976
Extrapolated:  -270.006669

Fermi level: -2.26502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52588    0.23285
  0   296     -2.49427    0.22706
  0   297     -2.34825    0.17421
  0   298     -2.01635    0.01920

  1   295     -2.59983    0.24151
  1   296     -2.55082    0.23643
  1   297     -2.44651    0.21499
  1   298     -2.36603    0.18326



Forces in eV/Ang:
  0 Cu    0.00256   -0.00826    0.03458
  1 Cu   -0.00092   -0.00275    0.05309
  2 Cu    0.00577   -0.00042    0.04138
  3 Cu   -0.00238   -0.00092    0.03660
  4 Cu    0.01442   -0.00344   -0.02790
  5 Cu   -0.00473    0.00509    0.01449
  6 Cu   -0.02408   -0.02543   -0.04456
  7 Cu    0.00504   -0.02484   -0.05396
  8 Cu    0.00864   -0.00603   -0.00295
  9 Cu    0.00439   -0.00378   -0.00379
 10 Cu    0.01312   -0.00231   -0.00248
 11 Cu    0.00762   -0.00226    0.00283
 12 Cu    0.04058   -0.06899    0.08215
 13 Cu    0.01847   -0.01835    0.01163
 14 Cu    0.01196   -0.00832   -0.00713
 15 Cu    0.02796   -0.01259   -0.01332
 16 Cu   -0.00410    0.00312    0.05146
 17 Cu    0.00595   -0.00235    0.04160
 18 Cu    0.00477    0.01021    0.02925
 19 Cu   -0.01294    0.00120    0.04411
 20 Cu   -0.00996   -0.05589    0.00046
 21 Cu    0.01313   -0.01535   -0.01225
 22 Cu   -0.01734    0.01293   -0.06223
 23 Cu    0.00508   -0.00571   -0.00298
 24 Cu    0.00131   -0.00936   -0.00743
 25 Cu    0.00318   -0.01872    0.01727
 26 Cu    0.00273   -0.00871   -0.00659
 27 Cu    0.00657   -0.01651   -0.00435
 28 Cu    0.00606   -0.02776   -0.01624
 29 Cu    0.01356   -0.02901   -0.00326
 30 Cu   -0.00684    0.00121    0.05034
 31 Cu    0.00349   -0.00053    0.03975
 32 Cu    0.00805   -0.00553   -0.07777
 33 Cu    0.01439   -0.02791   -0.09820
 34 Cu    0.00078   -0.00722   -0.00911
 35 Cu    0.00609   -0.00055   -0.00923
 36 Cu    0.02580   -0.00380   -0.01442
 37 Cu    0.05525   -0.05700   -0.04631
 38 Cu    0.00211    0.00333    0.04445
 39 Cu    0.00882    0.00427    0.05065
 40 Cu   -0.00443   -0.01367   -0.05805
 41 Cu    0.01456   -0.02108   -0.06846
 42 Cu    0.00617   -0.00595   -0.03260
 43 Cu    0.00145   -0.00136   -0.00093
 44 Cu    0.00758   -0.00657   -0.00757
 45 Cu    0.01220   -0.01410   -0.00843
 46 Cu    0.00948   -0.00529   -0.00668
 47 Cu    0.01188   -0.01757   -0.01298
 48 H     0.04295    0.06963    0.11390
 49 H    -0.41503    0.46079   -0.46140
 50 H     0.08773    0.07066    0.10864
 51 H    -0.01793    0.01681    0.00042
 52 H    -0.00571   -0.00033    0.01032
 53 H    -0.01448   -0.02155    0.03790
 54 H    -0.01354   -0.01558    0.01405
 55 H    -0.03108   -0.01436    0.00407
 56 H    -0.02967   -0.01965    0.01665
 57 H     0.01106   -0.01108    0.00380
 58 H     0.00174   -0.00532    0.01127
 59 H    -0.00061   -0.00576    0.01195
 60 H    -0.00613   -0.01096   -0.00429
 61 H     0.00024   -0.00524    0.00309
 62 H     0.00961   -0.00726    0.00714
 63 H    -0.02020    0.01631    0.00947
 64 H    -0.00232   -0.00523    0.00528
 65 H    -0.00087   -0.00084    0.00245
 66 O     0.08613    0.06733    0.13127
 67 O    -0.00908    0.02465    0.00219
 68 O     0.01243   -0.00481    0.00280
 69 O    -0.05098    0.02743    0.02726
 70 O     0.00737   -0.00579    0.00503
 71 O    -0.00808   -0.01493   -0.00416
 72 O    -0.00522    0.00193    0.00813
 73 O    -0.00067   -0.00357    0.00390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158433    1.466356   14.197722    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447809    3.681019   14.183509    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748878    1.465563   14.197328    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029900    3.681536   14.206322    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335372    4.347475   16.398561    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030237    2.169717   16.335435    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736033    4.410706   16.266738    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473103    2.174271   16.283280    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737122    5.915537   14.192068    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021239    8.131222   14.191278    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303373    5.887263   14.218419    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584290    8.139794   14.182555    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592716    6.628183   16.274080    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300846    8.831434   16.295015    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028610    6.613938   16.308268    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304486    1.454291   14.194508    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588301    3.686706   14.178684    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181477    4.410935   16.257480    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611859    2.160172   16.297820    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163741    5.913197   14.187025    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452319    8.133793   14.177800    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735340    8.851623   16.269679    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449536    6.633318   16.294224    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166676    8.847492   16.254081    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357165    1.832251   19.646346    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990941    2.946738   17.541886    ( 0.0000,  0.0000,  0.0000)
  50 H      6.645761    2.516427   20.007839    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015434    4.598804   19.657770    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191158    4.463601   18.588764    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741808    3.985120   19.649979    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382894    4.920285   18.530725    ( 0.0000,  0.0000,  0.0000)
  55 H      4.761011    1.492074   20.278273    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675809    3.071920   20.307480    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362930    6.173506   19.670901    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354480    7.073838   18.568826    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095659    6.819011   20.114104    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024908    9.002639   19.661743    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195177    8.945739   18.579601    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805349    8.464308   19.701325    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374708    9.331752   18.528708    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662403    5.884608   20.070740    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596255    7.610719   20.077006    ( 0.0000,  0.0000,  0.0000)
  66 O      7.567245    2.695139   19.588379    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031841    4.539050   19.578510    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365702    0.384344   19.535302    ( 0.0000,  0.0000,  0.0000)
  69 O      5.196811    2.299128   20.666934    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490924    7.019652   19.568052    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039442    8.899388   19.572942    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325473    4.848382   19.532942    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099208    6.757068   20.455915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:00:41  -5.57   +inf  -270.007113    3             
iter:   2  20:01:47  -5.64  -3.77  -270.007118    2             
iter:   3  20:02:54  -6.44  -3.92  -270.006581    2             
iter:   4  20:04:00  -6.43  -4.45  -270.006623    2             
iter:   5  20:05:06  -7.18  -4.78  -270.006647    2             
iter:   6  20:06:13  -7.64  -4.58  -270.006619    2             

Converged after 6 iterations.

Dipole moment: (43.151264, -3.331375, 0.072290) |e|*Ang

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

Kinetic:       -611.666460
Potential:     +458.052414
External:        +0.000000
XC:            -127.109321
Entropy (-ST):   -0.520609
Local:          +10.977053
--------------------------
Free energy:   -270.266923
Extrapolated:  -270.006619

Fermi level: -2.26512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52596    0.23285
  0   296     -2.49438    0.22707
  0   297     -2.34836    0.17421
  0   298     -2.01644    0.01920

  1   295     -2.59996    0.24151
  1   296     -2.55092    0.23643
  1   297     -2.44656    0.21497
  1   298     -2.36611    0.18325



Forces in eV/Ang:
  0 Cu    0.00254   -0.00817    0.03381
  1 Cu   -0.00091   -0.00272    0.05232
  2 Cu    0.00574   -0.00040    0.04054
  3 Cu   -0.00241   -0.00090    0.03575
  4 Cu    0.01441   -0.00344   -0.02829
  5 Cu   -0.00473    0.00516    0.01416
  6 Cu   -0.02408   -0.02553   -0.04496
  7 Cu    0.00507   -0.02472   -0.05437
  8 Cu    0.00862   -0.00591   -0.00302
  9 Cu    0.00445   -0.00377   -0.00366
 10 Cu    0.01318   -0.00230   -0.00252
 11 Cu    0.00739   -0.00227    0.00287
 12 Cu    0.04043   -0.06906    0.08290
 13 Cu    0.01850   -0.01826    0.01240
 14 Cu    0.01179   -0.00827   -0.00603
 15 Cu    0.02830   -0.01238   -0.01287
 16 Cu   -0.00408    0.00301    0.05060
 17 Cu    0.00600   -0.00234    0.04077
 18 Cu    0.00476    0.01009    0.02840
 19 Cu   -0.01292    0.00122    0.04326
 20 Cu   -0.00991   -0.05579    0.00005
 21 Cu    0.01312   -0.01547   -0.01273
 22 Cu   -0.01730    0.01280   -0.06264
 23 Cu    0.00503   -0.00570   -0.00270
 24 Cu    0.00125   -0.00932   -0.00715
 25 Cu    0.00305   -0.01864    0.01746
 26 Cu    0.00263   -0.00857   -0.00664
 27 Cu    0.00640   -0.01634   -0.00333
 28 Cu    0.00582   -0.02778   -0.01510
 29 Cu    0.01358   -0.02883   -0.00206
 30 Cu   -0.00679    0.00131    0.04954
 31 Cu    0.00350   -0.00053    0.03900
 32 Cu    0.00804   -0.00548   -0.07817
 33 Cu    0.01442   -0.02794   -0.09856
 34 Cu    0.00074   -0.00715   -0.00939
 35 Cu    0.00615   -0.00059   -0.00918
 36 Cu    0.02587   -0.00365   -0.01375
 37 Cu    0.05509   -0.05704   -0.04562
 38 Cu    0.00211    0.00324    0.04362
 39 Cu    0.00875    0.00425    0.04980
 40 Cu   -0.00445   -0.01363   -0.05845
 41 Cu    0.01453   -0.02106   -0.06894
 42 Cu    0.00613   -0.00608   -0.03295
 43 Cu    0.00157   -0.00128   -0.00079
 44 Cu    0.00770   -0.00665   -0.00744
 45 Cu    0.01235   -0.01417   -0.00734
 46 Cu    0.00950   -0.00531   -0.00542
 47 Cu    0.01198   -0.01773   -0.01224
 48 H     0.04234    0.07139    0.11264
 49 H    -0.41516    0.46077   -0.46135
 50 H     0.08692    0.07020    0.10922
 51 H    -0.01751    0.01437    0.00068
 52 H    -0.00566   -0.00372    0.01166
 53 H    -0.01489   -0.02154    0.03791
 54 H    -0.01311   -0.01512    0.01438
 55 H    -0.02955   -0.01481    0.00498
 56 H    -0.03073   -0.01768    0.01644
 57 H     0.01110   -0.01111    0.00390
 58 H     0.00187   -0.00523    0.01145
 59 H    -0.00113   -0.00583    0.01175
 60 H    -0.00647   -0.01089   -0.00410
 61 H     0.00087   -0.00471    0.00210
 62 H     0.01005   -0.00684    0.00699
 63 H    -0.01939    0.01537    0.00914
 64 H    -0.00169   -0.00466    0.00562
 65 H    -0.00071   -0.00206    0.00235
 66 O     0.08901    0.06602    0.12657
 67 O    -0.00987    0.01499   -0.00005
 68 O     0.01320   -0.00880    0.00519
 69 O    -0.05061    0.02351    0.03219
 70 O     0.00716   -0.00416    0.00408
 71 O    -0.00710   -0.01420   -0.00258
 72 O    -0.00291    0.00259    0.00703
 73 O    -0.00105   -0.00488    0.00231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158444    1.466335   14.197747    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447807    3.680997   14.183556    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748870    1.465559   14.197360    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029919    3.681516   14.206335    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335358    4.347498   16.398668    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030225    2.169709   16.335573    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736060    4.410697   16.266878    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473101    2.174237   16.283411    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737137    5.915510   14.192062    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021231    8.131204   14.191265    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303395    5.887247   14.218436    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584302    8.139753   14.182588    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592736    6.628129   16.274220    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300845    8.831378   16.295107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028614    6.613898   16.308326    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304481    1.454257   14.194533    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588320    3.686692   14.178689    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181510    4.410926   16.257626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611858    2.160164   16.297847    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163737    5.913161   14.187051    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452317    8.133790   14.177800    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735338    8.851590   16.269768    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449563    6.633296   16.294262    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166671    8.847463   16.254169    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357346    1.832458   19.645124    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990705    2.946915   17.541768    ( 0.0000,  0.0000,  0.0000)
  50 H      6.646177    2.516452   20.007647    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015500    4.598166   19.657801    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191285    4.461698   18.589091    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742125    3.985156   19.649667    ( 0.0000,  0.0000,  0.0000)
  54 H      1.383295    4.920658   18.530724    ( 0.0000,  0.0000,  0.0000)
  55 H      4.761898    1.491352   20.279434    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676495    3.071130   20.308656    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363092    6.173581   19.670990    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354555    7.073945   18.568984    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095711    6.818598   20.113899    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025119    9.002715   19.661936    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195257    8.945850   18.579739    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805396    8.464572   19.701445    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375299    9.331114   18.528398    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662544    5.884081   20.070531    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596176    7.610384   20.076663    ( 0.0000,  0.0000,  0.0000)
  66 O      7.567660    2.695316   19.587933    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031915    4.537376   19.578755    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365919    0.384421   19.535034    ( 0.0000,  0.0000,  0.0000)
  69 O      5.198043    2.298985   20.667521    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490898    7.019646   19.568192    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039577    8.899356   19.573063    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325680    4.848567   19.532886    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099124    6.756608   20.455545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:08:42  -5.52   +inf  -270.006652    3             
iter:   2  20:09:48  -6.36  -4.00  -270.006649    2             
iter:   3  20:10:54  -6.73  -4.31  -270.006525    2             
iter:   4  20:12:01  -5.83  -4.27  -270.006658    3             
iter:   5  20:13:07  -6.87  -4.44  -270.006552    2             
iter:   6  20:14:13  -6.81  -4.65  -270.006532    2             
iter:   7  20:15:19  -8.04  -4.96  -270.006537    2             

Converged after 7 iterations.

Dipole moment: (43.140081, -3.327894, 0.072968) |e|*Ang

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

Kinetic:       -611.550924
Potential:     +457.947370
External:        +0.000000
XC:            -127.119173
Entropy (-ST):   -0.520626
Local:          +10.976504
--------------------------
Free energy:   -270.266850
Extrapolated:  -270.006537

Fermi level: -2.26446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52533    0.23286
  0   296     -2.49381    0.22708
  0   297     -2.34777    0.17425
  0   298     -2.01575    0.01919

  1   295     -2.59928    0.24151
  1   296     -2.55026    0.23643
  1   297     -2.44597    0.21499
  1   298     -2.36545    0.18325



Forces in eV/Ang:
  0 Cu    0.00286   -0.00811    0.03383
  1 Cu   -0.00088   -0.00299    0.05210
  2 Cu    0.00567   -0.00021    0.04123
  3 Cu   -0.00214   -0.00107    0.03674
  4 Cu    0.01389   -0.00342   -0.02753
  5 Cu   -0.00509    0.00547    0.01439
  6 Cu   -0.02376   -0.02552   -0.04440
  7 Cu    0.00506   -0.02455   -0.05390
  8 Cu    0.00819   -0.00600   -0.00311
  9 Cu    0.00483   -0.00336   -0.00371
 10 Cu    0.01367   -0.00206   -0.00218
 11 Cu    0.00692   -0.00236    0.00346
 12 Cu    0.04076   -0.07002    0.08001
 13 Cu    0.01913   -0.01884    0.00912
 14 Cu    0.01112   -0.00793   -0.01015
 15 Cu    0.02848   -0.01225   -0.01627
 16 Cu   -0.00439    0.00317    0.05091
 17 Cu    0.00564   -0.00227    0.04175
 18 Cu    0.00501    0.01017    0.02886
 19 Cu   -0.01287    0.00120    0.04325
 20 Cu   -0.00945   -0.05594    0.00031
 21 Cu    0.01319   -0.01547   -0.01241
 22 Cu   -0.01697    0.01293   -0.06248
 23 Cu    0.00464   -0.00633   -0.00206
 24 Cu    0.00175   -0.00883   -0.00640
 25 Cu    0.00300   -0.01867    0.01751
 26 Cu    0.00239   -0.00804   -0.00660
 27 Cu    0.00669   -0.01586   -0.00659
 28 Cu    0.00566   -0.02721   -0.01816
 29 Cu    0.01296   -0.02843   -0.00492
 30 Cu   -0.00705    0.00125    0.04948
 31 Cu    0.00321   -0.00068    0.03956
 32 Cu    0.00842   -0.00559   -0.07740
 33 Cu    0.01465   -0.02789   -0.09820
 34 Cu    0.00074   -0.00748   -0.00851
 35 Cu    0.00615   -0.00078   -0.00916
 36 Cu    0.02613   -0.00382   -0.01716
 37 Cu    0.05411   -0.05703   -0.04812
 38 Cu    0.00216    0.00336    0.04493
 39 Cu    0.00906    0.00429    0.05039
 40 Cu   -0.00471   -0.01382   -0.05803
 41 Cu    0.01433   -0.02130   -0.06900
 42 Cu    0.00577   -0.00632   -0.03240
 43 Cu    0.00201   -0.00147   -0.00096
 44 Cu    0.00743   -0.00675   -0.00736
 45 Cu    0.01299   -0.01415   -0.01024
 46 Cu    0.00981   -0.00561   -0.00798
 47 Cu    0.01143   -0.01792   -0.01557
 48 H     0.04629    0.06526    0.11538
 49 H    -0.41508    0.46047   -0.46190
 50 H     0.08958    0.07036    0.10848
 51 H    -0.01527    0.01406    0.00067
 52 H    -0.00539   -0.00143    0.00999
 53 H    -0.01542   -0.02097    0.03817
 54 H    -0.01341   -0.01518    0.01300
 55 H    -0.02314   -0.00064    0.00871
 56 H    -0.03998   -0.00524    0.00868
 57 H     0.01040   -0.01089    0.00371
 58 H     0.00167   -0.00535    0.01018
 59 H    -0.00167   -0.00511    0.01203
 60 H    -0.00855   -0.01075   -0.00397
 61 H     0.00133   -0.00422    0.00080
 62 H     0.01044   -0.00664    0.00665
 63 H    -0.02044    0.01616    0.00945
 64 H    -0.00264   -0.00540    0.00513
 65 H    -0.00027   -0.00352    0.00321
 66 O     0.08414    0.07122    0.13480
 67 O    -0.01307    0.03281    0.00112
 68 O     0.01090   -0.00700    0.00464
 69 O    -0.04966   -0.00715    0.02578
 70 O     0.00774   -0.00507    0.00634
 71 O    -0.00410   -0.01373    0.00025
 72 O    -0.00508    0.00202    0.00918
 73 O    -0.00092   -0.00085    0.00417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158459    1.466315   14.197778    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447807    3.680973   14.183628    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748863    1.465560   14.197407    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029935    3.681496   14.206363    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335330    4.347518   16.398766    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030231    2.169701   16.335723    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736089    4.410700   16.267035    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473110    2.174202   16.283525    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737152    5.915472   14.192071    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021224    8.131187   14.191271    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303422    5.887233   14.218468    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584314    8.139709   14.182629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592757    6.628075   16.274363    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300842    8.831330   16.295205    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028618    6.613851   16.308395    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304477    1.454222   14.194564    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588346    3.686676   14.178703    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181559    4.410926   16.257747    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611839    2.160146   16.297837    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163737    5.913125   14.187095    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452318    8.133782   14.177813    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735342    8.851552   16.269865    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449599    6.633267   16.294309    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166668    8.847427   16.254228    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357575    1.832709   19.643776    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990447    2.947084   17.541634    ( 0.0000,  0.0000,  0.0000)
  50 H      6.646649    2.516455   20.007414    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015624    4.597320   19.657863    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191455    4.459409   18.589492    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742451    3.985204   19.649284    ( 0.0000,  0.0000,  0.0000)
  54 H      1.383785    4.921090   18.530713    ( 0.0000,  0.0000,  0.0000)
  55 H      4.763061    1.490539   20.280720    ( 0.0000,  0.0000,  0.0000)
  56 H      4.677328    3.070246   20.309945    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363280    6.173689   19.671106    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354638    7.074058   18.569152    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095743    6.818119   20.113657    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025375    9.002837   19.662182    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195388    8.946025   18.579883    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805433    8.464869   19.701586    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375976    9.330355   18.528047    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662706    5.883448   20.070267    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596068    7.609953   20.076287    ( 0.0000,  0.0000,  0.0000)
  66 O      7.568232    2.695509   19.587520    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032015    4.535663   19.579030    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366110    0.384541   19.534717    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199568    2.298638   20.668090    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490854    7.019653   19.568366    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039773    8.899321   19.573255    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325894    4.848798   19.532816    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099013    6.756095   20.455130    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:17:48  -5.58   +inf  -270.006466    2             
iter:   2  20:18:54  -6.43  -4.08  -270.006500    2             
iter:   3  20:20:00  -7.08  -4.26  -270.006411    2             
iter:   4  20:21:06  -6.58  -4.43  -270.006448    2             
iter:   5  20:22:13  -7.05  -4.65  -270.006457    2             
iter:   6  20:23:19  -7.40  -4.62  -270.006434    2             

Converged after 6 iterations.

Dipole moment: (43.125002, -3.325849, 0.072830) |e|*Ang

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

Kinetic:       -611.643341
Potential:     +458.028381
External:        +0.000000
XC:            -127.108527
Entropy (-ST):   -0.520615
Local:          +10.977360
--------------------------
Free energy:   -270.266741
Extrapolated:  -270.006434

Fermi level: -2.26469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52552    0.23285
  0   296     -2.49406    0.22709
  0   297     -2.34802    0.17426
  0   298     -2.01599    0.01919

  1   295     -2.59955    0.24151
  1   296     -2.55051    0.23643
  1   297     -2.44619    0.21499
  1   298     -2.36568    0.18325



Forces in eV/Ang:
  0 Cu    0.00287   -0.00800    0.03320
  1 Cu   -0.00090   -0.00301    0.05138
  2 Cu    0.00564   -0.00013    0.04071
  3 Cu   -0.00213   -0.00107    0.03617
  4 Cu    0.01377   -0.00342   -0.02672
  5 Cu   -0.00512    0.00566    0.01484
  6 Cu   -0.02379   -0.02554   -0.04376
  7 Cu    0.00503   -0.02437   -0.05323
  8 Cu    0.00814   -0.00602   -0.00308
  9 Cu    0.00529   -0.00320   -0.00355
 10 Cu    0.01412   -0.00209   -0.00169
 11 Cu    0.00654   -0.00241    0.00381
 12 Cu    0.04031   -0.06934    0.08079
 13 Cu    0.01872   -0.01955    0.00965
 14 Cu    0.01120   -0.00709   -0.00888
 15 Cu    0.02923   -0.01227   -0.01610
 16 Cu   -0.00438    0.00316    0.05025
 17 Cu    0.00565   -0.00229    0.04127
 18 Cu    0.00499    0.01010    0.02825
 19 Cu   -0.01284    0.00115    0.04258
 20 Cu   -0.00932   -0.05593    0.00083
 21 Cu    0.01320   -0.01561   -0.01184
 22 Cu   -0.01687    0.01293   -0.06202
 23 Cu    0.00468   -0.00653   -0.00127
 24 Cu    0.00183   -0.00857   -0.00551
 25 Cu    0.00276   -0.01865    0.01799
 26 Cu    0.00209   -0.00787   -0.00629
 27 Cu    0.00630   -0.01566   -0.00539
 28 Cu    0.00477   -0.02738   -0.01720
 29 Cu    0.01242   -0.02822   -0.00267
 30 Cu   -0.00704    0.00128    0.04879
 31 Cu    0.00321   -0.00065    0.03902
 32 Cu    0.00847   -0.00561   -0.07687
 33 Cu    0.01487   -0.02784   -0.09772
 34 Cu    0.00037   -0.00765   -0.00820
 35 Cu    0.00598   -0.00071   -0.00913
 36 Cu    0.02631   -0.00339   -0.01670
 37 Cu    0.05376   -0.05723   -0.04824
 38 Cu    0.00217    0.00334    0.04451
 39 Cu    0.00901    0.00424    0.04984
 40 Cu   -0.00480   -0.01390   -0.05749
 41 Cu    0.01426   -0.02138   -0.06851
 42 Cu    0.00570   -0.00652   -0.03181
 43 Cu    0.00215   -0.00148   -0.00078
 44 Cu    0.00765   -0.00678   -0.00697
 45 Cu    0.01387   -0.01440   -0.00819
 46 Cu    0.01064   -0.00567   -0.00608
 47 Cu    0.01145   -0.01831   -0.01525
 48 H     0.05236    0.05622    0.11675
 49 H    -0.41527    0.46035   -0.46186
 50 H     0.09430    0.07111    0.10717
 51 H    -0.01361    0.01332    0.00099
 52 H    -0.00492   -0.00187    0.00919
 53 H    -0.01530   -0.01999    0.03854
 54 H    -0.01322   -0.01458    0.01231
 55 H    -0.01798    0.00819    0.01208
 56 H    -0.04625    0.00373    0.00404
 57 H     0.00975   -0.01044    0.00371
 58 H     0.00162   -0.00544    0.01023
 59 H    -0.00173   -0.00467    0.01197
 60 H    -0.00942   -0.01071   -0.00374
 61 H     0.00141   -0.00391    0.00252
 62 H     0.01119   -0.00579    0.00645
 63 H    -0.02044    0.01601    0.00921
 64 H    -0.00351   -0.00607    0.00469
 65 H    -0.00040   -0.00443    0.00324
 66 O     0.07420    0.08025    0.13918
 67 O    -0.01355    0.04070    0.00287
 68 O     0.01007   -0.00899    0.00606
 69 O    -0.04882   -0.02846    0.02473
 70 O     0.00816   -0.00569    0.00639
 71 O    -0.00254   -0.01352   -0.00178
 72 O    -0.00590    0.00164    0.01084
 73 O    -0.00102   -0.00068    0.00480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158478    1.466295   14.197815    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447819    3.680950   14.183729    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748864    1.465566   14.197482    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029940    3.681473   14.206415    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335282    4.347544   16.398868    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030253    2.169681   16.335895    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736121    4.410731   16.267232    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473146    2.174168   16.283623    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737167    5.915419   14.192113    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021221    8.131174   14.191313    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303451    5.887221   14.218522    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584318    8.139666   14.182683    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592772    6.628027   16.274528    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300824    8.831288   16.295324    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028612    6.613804   16.308514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304467    1.454183   14.194605    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588378    3.686659   14.178727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181628    4.410944   16.257850    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611798    2.160114   16.297781    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163743    5.913088   14.187161    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452326    8.133766   14.177846    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735367    8.851505   16.270006    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449660    6.633229   16.294399    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166668    8.847379   16.254263    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357963    1.832853   19.642338    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990173    2.947235   17.541491    ( 0.0000,  0.0000,  0.0000)
  50 H      6.647260    2.516450   20.007106    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015841    4.596244   19.657964    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191681    4.456719   18.589953    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742785    3.985281   19.648828    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384375    4.921588   18.530677    ( 0.0000,  0.0000,  0.0000)
  55 H      4.764606    1.489757   20.282162    ( 0.0000,  0.0000,  0.0000)
  56 H      4.678245    3.069398   20.311269    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363483    6.173845   19.671250    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354725    7.074174   18.569328    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095751    6.817582   20.113378    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025664    9.003016   19.662487    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195575    8.946277   18.580059    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805468    8.465214   19.701745    ( 0.0000,  0.0000,  0.0000)
  63 H      1.376731    9.329475   18.527650    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662876    5.882696   20.069939    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595925    7.609412   20.075882    ( 0.0000,  0.0000,  0.0000)
  66 O      7.568797    2.695874   19.587207    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032135    4.534042   19.579369    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366255    0.384669   19.534378    ( 0.0000,  0.0000,  0.0000)
  69 O      5.201438    2.297762   20.668608    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490798    7.019666   19.568576    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040059    8.899294   19.573488    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326101    4.849066   19.532758    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098870    6.755530   20.454679    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:27:14  -5.38   +inf  -270.006493    3             
iter:   2  20:28:21  -6.07  -3.90  -270.006500    2             
iter:   3  20:29:27  -6.66  -4.13  -270.006286    2             
iter:   4  20:30:33  -5.66  -4.25  -270.006484    3             
iter:   5  20:31:40  -6.74  -4.32  -270.006334    2             
iter:   6  20:32:46  -6.37  -4.48  -270.006287    2             
iter:   7  20:33:52  -7.93  -4.91  -270.006286    2             

Converged after 7 iterations.

Dipole moment: (43.112082, -3.326779, 0.073804) |e|*Ang

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

Kinetic:       -611.543138
Potential:     +457.935540
External:        +0.000000
XC:            -127.115774
Entropy (-ST):   -0.520637
Local:          +10.977405
--------------------------
Free energy:   -270.266605
Extrapolated:  -270.006286

Fermi level: -2.26399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52488    0.23286
  0   296     -2.49342    0.22710
  0   297     -2.34740    0.17430
  0   298     -2.01524    0.01918

  1   295     -2.59884    0.24151
  1   296     -2.54977    0.23643
  1   297     -2.44554    0.21501
  1   298     -2.36497    0.18324



Forces in eV/Ang:
  0 Cu    0.00248   -0.00804    0.03388
  1 Cu   -0.00089   -0.00272    0.05243
  2 Cu    0.00567   -0.00035    0.04055
  3 Cu   -0.00241   -0.00088    0.03593
  4 Cu    0.01434   -0.00343   -0.02705
  5 Cu   -0.00464    0.00522    0.01496
  6 Cu   -0.02413   -0.02562   -0.04403
  7 Cu    0.00497   -0.02463   -0.05342
  8 Cu    0.00858   -0.00597   -0.00334
  9 Cu    0.00486   -0.00364   -0.00445
 10 Cu    0.01369   -0.00264   -0.00289
 11 Cu    0.00715   -0.00227    0.00270
 12 Cu    0.04159   -0.07031    0.07869
 13 Cu    0.01863   -0.01871    0.00816
 14 Cu    0.01134   -0.00869   -0.01187
 15 Cu    0.02860   -0.01266   -0.01755
 16 Cu   -0.00400    0.00295    0.05065
 17 Cu    0.00607   -0.00235    0.04086
 18 Cu    0.00471    0.01002    0.02855
 19 Cu   -0.01286    0.00117    0.04333
 20 Cu   -0.00990   -0.05579    0.00100
 21 Cu    0.01314   -0.01558   -0.01175
 22 Cu   -0.01725    0.01280   -0.06187
 23 Cu    0.00505   -0.00540   -0.00293
 24 Cu    0.00118   -0.00925   -0.00710
 25 Cu    0.00272   -0.01866    0.01731
 26 Cu    0.00234   -0.00840   -0.00718
 27 Cu    0.00632   -0.01589   -0.00864
 28 Cu    0.00542   -0.02784   -0.01987
 29 Cu    0.01387   -0.02789   -0.00652
 30 Cu   -0.00669    0.00141    0.04957
 31 Cu    0.00349   -0.00054    0.03896
 32 Cu    0.00803   -0.00554   -0.07723
 33 Cu    0.01464   -0.02792   -0.09785
 34 Cu    0.00036   -0.00720   -0.00962
 35 Cu    0.00583   -0.00042   -0.00910
 36 Cu    0.02493   -0.00426   -0.01893
 37 Cu    0.05461   -0.05587   -0.04825
 38 Cu    0.00209    0.00324    0.04367
 39 Cu    0.00862    0.00420    0.04986
 40 Cu   -0.00444   -0.01375   -0.05754
 41 Cu    0.01452   -0.02116   -0.06816
 42 Cu    0.00615   -0.00630   -0.03193
 43 Cu    0.00176   -0.00094   -0.00133
 44 Cu    0.00806   -0.00690   -0.00775
 45 Cu    0.01248   -0.01383   -0.01120
 46 Cu    0.00914   -0.00463   -0.00932
 47 Cu    0.01215   -0.01787   -0.01739
 48 H     0.05244    0.05803    0.11725
 49 H    -0.41517    0.46012   -0.46234
 50 H     0.09509    0.07098    0.10757
 51 H    -0.01665    0.01299    0.00160
 52 H    -0.00437   -0.00214    0.00828
 53 H    -0.01586   -0.01975    0.03878
 54 H    -0.01353   -0.01451    0.01299
 55 H    -0.02316   -0.00065    0.00621
 56 H    -0.04181   -0.00321    0.00649
 57 H     0.00936   -0.01082    0.00350
 58 H     0.00173   -0.00557    0.01054
 59 H    -0.00263   -0.00381    0.01243
 60 H    -0.00794   -0.01090   -0.00405
 61 H     0.00117   -0.00361    0.00436
 62 H     0.01086   -0.00631    0.00628
 63 H    -0.02077    0.01639    0.00908
 64 H    -0.00345   -0.00417    0.00531
 65 H    -0.00044   -0.00470    0.00317
 66 O     0.07880    0.07871    0.13741
 67 O    -0.01068    0.03468    0.00400
 68 O     0.01139   -0.00896    0.00652
 69 O    -0.05234   -0.00573    0.02699
 70 O     0.00827   -0.00534    0.00600
 71 O    -0.00606   -0.01384   -0.00325
 72 O    -0.00464    0.00016    0.01020
 73 O     0.00014   -0.00333    0.00509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158514    1.466277   14.197853    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447835    3.680920   14.183846    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748868    1.465568   14.197566    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029946    3.681452   14.206474    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335240    4.347558   16.398932    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030293    2.169662   16.336061    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736162    4.410762   16.267414    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473202    2.174128   16.283672    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737192    5.915371   14.192160    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021210    8.131156   14.191366    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303482    5.887213   14.218589    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584318    8.139615   14.182735    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592782    6.627982   16.274653    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300803    8.831246   16.295414    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028626    6.613762   16.308611    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304450    1.454148   14.194628    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588414    3.686648   14.178765    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181693    4.410965   16.257881    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611750    2.160093   16.297665    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163748    5.913063   14.187244    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452352    8.133741   14.177888    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735391    8.851460   16.270137    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449720    6.633203   16.294472    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166687    8.847326   16.254223    ( 0.0000,  0.0000,  0.0000)
  48 H      0.358550    1.832909   19.640828    ( 0.0000,  0.0000,  0.0000)
  49 H      6.989898    2.947355   17.541335    ( 0.0000,  0.0000,  0.0000)
  50 H      6.648054    2.516436   20.006706    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016111    4.594881   19.658125    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191983    4.453564   18.590463    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743114    3.985397   19.648288    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385080    4.922158   18.530622    ( 0.0000,  0.0000,  0.0000)
  55 H      4.766533    1.488846   20.283648    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679375    3.068463   20.312662    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363697    6.174051   19.671424    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354816    7.074286   18.569518    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095710    6.816999   20.113065    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026024    9.003271   19.662855    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195825    8.946626   18.580302    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805493    8.465603   19.701921    ( 0.0000,  0.0000,  0.0000)
  63 H      1.377556    9.328469   18.527199    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663056    5.881848   20.069548    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595739    7.608740   20.075447    ( 0.0000,  0.0000,  0.0000)
  66 O      7.569447    2.696407   19.586960    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032337    4.532426   19.579799    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366368    0.384802   19.534032    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203668    2.296704   20.669094    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490729    7.019691   19.568819    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040385    8.899282   19.573744    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326325    4.849345   19.532703    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098708    6.754853   20.454196    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:36:42  -5.38   +inf  -270.006215    2             
iter:   2  20:37:48  -6.70  -4.26  -270.006131    2             
iter:   3  20:38:54  -7.13  -4.29  -270.006127    2             
iter:   4  20:40:01  -5.92  -4.42  -270.006188    2             
iter:   5  20:41:07  -7.34  -4.52  -270.006144    2             
iter:   6  20:42:13  -6.74  -4.58  -270.006106    2             
iter:   7  20:43:20  -6.71  -4.81  -270.006104    2             
iter:   8  20:44:26  -7.55  -4.93  -270.006094    2             

Converged after 8 iterations.

Dipole moment: (43.097647, -3.332202, 0.073985) |e|*Ang

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

Kinetic:       -611.569130
Potential:     +457.955559
External:        +0.000000
XC:            -127.109456
Entropy (-ST):   -0.520647
Local:          +10.977258
--------------------------
Free energy:   -270.266417
Extrapolated:  -270.006094

Fermi level: -2.26379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52462    0.23285
  0   296     -2.49326    0.22711
  0   297     -2.34723    0.17432
  0   298     -2.01501    0.01918

  1   295     -2.59868    0.24152
  1   296     -2.54958    0.23643
  1   297     -2.44542    0.21503
  1   298     -2.36477    0.18324



Forces in eV/Ang:
  0 Cu    0.00284   -0.00812    0.03355
  1 Cu   -0.00091   -0.00297    0.05177
  2 Cu    0.00571   -0.00019    0.04083
  3 Cu   -0.00214   -0.00107    0.03636
  4 Cu    0.01385   -0.00339   -0.02719
  5 Cu   -0.00486    0.00529    0.01439
  6 Cu   -0.02375   -0.02543   -0.04418
  7 Cu    0.00480   -0.02471   -0.05375
  8 Cu    0.00807   -0.00627   -0.00242
  9 Cu    0.00513   -0.00319   -0.00372
 10 Cu    0.01395   -0.00278   -0.00168
 11 Cu    0.00707   -0.00220    0.00422
 12 Cu    0.04239   -0.07120    0.07870
 13 Cu    0.01913   -0.01841    0.00854
 14 Cu    0.01060   -0.00996   -0.01244
 15 Cu    0.02743   -0.01224   -0.01558
 16 Cu   -0.00439    0.00322    0.05055
 17 Cu    0.00569   -0.00235    0.04145
 18 Cu    0.00504    0.01019    0.02856
 19 Cu   -0.01289    0.00116    0.04306
 20 Cu   -0.00961   -0.05605    0.00045
 21 Cu    0.01331   -0.01535   -0.01220
 22 Cu   -0.01704    0.01304   -0.06229
 23 Cu    0.00475   -0.00585   -0.00153
 24 Cu    0.00172   -0.00899   -0.00571
 25 Cu    0.00268   -0.01868    0.01808
 26 Cu    0.00229   -0.00788   -0.00595
 27 Cu    0.00698   -0.01533   -0.00773
 28 Cu    0.00658   -0.02686   -0.01921
 29 Cu    0.01408   -0.02725   -0.00733
 30 Cu   -0.00707    0.00126    0.04915
 31 Cu    0.00324   -0.00063    0.03913
 32 Cu    0.00846   -0.00574   -0.07717
 33 Cu    0.01481   -0.02781   -0.09806
 34 Cu    0.00070   -0.00742   -0.00766
 35 Cu    0.00559   -0.00065   -0.00764
 36 Cu    0.02448   -0.00526   -0.01730
 37 Cu    0.05497   -0.05624   -0.04587
 38 Cu    0.00215    0.00341    0.04452
 39 Cu    0.00905    0.00429    0.05004
 40 Cu   -0.00461   -0.01398   -0.05784
 41 Cu    0.01439   -0.02143   -0.06884
 42 Cu    0.00581   -0.00632   -0.03211
 43 Cu    0.00206   -0.00102   -0.00072
 44 Cu    0.00758   -0.00679   -0.00672
 45 Cu    0.01222   -0.01328   -0.01092
 46 Cu    0.00818   -0.00438   -0.00918
 47 Cu    0.01124   -0.01725   -0.01511
 48 H     0.04738    0.06865    0.11736
 49 H    -0.41479    0.45950   -0.46262
 50 H     0.09273    0.07031    0.10945
 51 H    -0.02009    0.01372    0.00206
 52 H    -0.00435   -0.00097    0.00941
 53 H    -0.01720   -0.02028    0.03926
 54 H    -0.01401   -0.01459    0.01465
 55 H    -0.03031   -0.01209   -0.00142
 56 H    -0.03541   -0.01376    0.01000
 57 H     0.00916   -0.01164    0.00324
 58 H     0.00195   -0.00550    0.01160
 59 H    -0.00333   -0.00265    0.01303
 60 H    -0.00695   -0.01110   -0.00452
 61 H     0.00114   -0.00334    0.00476
 62 H     0.00974   -0.00787    0.00625
 63 H    -0.02157    0.01686    0.01087
 64 H    -0.00352   -0.00187    0.00592
 65 H     0.00022   -0.00517    0.00354
 66 O     0.09068    0.06895    0.13214
 67 O    -0.00943    0.02664   -0.00094
 68 O     0.01340   -0.00829    0.00342
 69 O    -0.05675    0.01851    0.02838
 70 O     0.00835   -0.00421    0.00233
 71 O    -0.00789   -0.01325   -0.00464
 72 O    -0.00152   -0.00030    0.00630
 73 O     0.00078   -0.00392    0.00494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158556    1.466254   14.197912    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447865    3.680893   14.183997    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748884    1.465562   14.197689    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029952    3.681433   14.206578    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335231    4.347532   16.398950    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030366    2.169653   16.336225    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736195    4.410763   16.267560    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473252    2.174091   16.283708    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737221    5.915318   14.192246    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021204    8.131136   14.191462    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303514    5.887207   14.218690    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584315    8.139569   14.182813    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592802    6.627956   16.274748    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300810    8.831228   16.295482    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028670    6.613742   16.308661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304433    1.454116   14.194678    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588448    3.686641   14.178851    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181743    4.410967   16.257864    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611709    2.160071   16.297525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163758    5.913052   14.187359    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452388    8.133707   14.177962    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735408    8.851433   16.270260    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449755    6.633197   16.294527    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166707    8.847283   16.254149    ( 0.0000,  0.0000,  0.0000)
  48 H      0.359257    1.833136   19.639267    ( 0.0000,  0.0000,  0.0000)
  49 H      6.989640    2.947438   17.541156    ( 0.0000,  0.0000,  0.0000)
  50 H      6.649003    2.516408   20.006232    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016360    4.593202   19.658364    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192366    4.449940   18.591056    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743405    3.985544   19.647665    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385909    4.922799   18.530587    ( 0.0000,  0.0000,  0.0000)
  55 H      4.768775    1.487567   20.284989    ( 0.0000,  0.0000,  0.0000)
  56 H      4.680905    3.067217   20.314186    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363920    6.174294   19.671622    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354914    7.074391   18.569746    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095596    6.816400   20.112733    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026484    9.003622   19.663281    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196146    8.947092   18.580626    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805479    8.465993   19.702115    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378416    9.327353   18.526741    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663243    5.880952   20.069101    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595518    7.607915   20.074992    ( 0.0000,  0.0000,  0.0000)
  66 O      7.570489    2.696889   19.586640    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032665    4.530676   19.580204    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366492    0.384961   19.533608    ( 0.0000,  0.0000,  0.0000)
  69 O      5.206220    2.295943   20.669562    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490644    7.019757   19.569008    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040717    8.899309   19.573993    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326638    4.849622   19.532555    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098542    6.754041   20.453681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:46:11  -5.27   +inf  -270.006443    3             
iter:   2  20:47:17  -5.64  -3.80  -270.006411    2             
iter:   3  20:48:24  -6.59  -3.83  -270.005899    2             
iter:   4  20:49:30  -6.02  -4.40  -270.005885    3             
iter:   5  20:50:36  -7.21  -4.49  -270.005896    2             
iter:   6  20:51:42  -7.02  -4.71  -270.005868    2             
iter:   7  20:52:49  -6.56  -4.75  -270.005866    2             
iter:   8  20:53:55  -8.20  -5.03  -270.005864    2             

Converged after 8 iterations.

Dipole moment: (43.071537, -3.347839, 0.074661) |e|*Ang

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

Kinetic:       -611.597407
Potential:     +457.980414
External:        +0.000000
XC:            -127.106942
Entropy (-ST):   -0.520648
Local:          +10.978394
--------------------------
Free energy:   -270.266188
Extrapolated:  -270.005864

Fermi level: -2.26357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52436    0.23284
  0   296     -2.49303    0.22711
  0   297     -2.34701    0.17432
  0   298     -2.01479    0.01918

  1   295     -2.59848    0.24152
  1   296     -2.54930    0.23642
  1   297     -2.44516    0.21502
  1   298     -2.36455    0.18325



Forces in eV/Ang:
  0 Cu    0.00244   -0.00823    0.03350
  1 Cu   -0.00095   -0.00264    0.05232
  2 Cu    0.00567   -0.00057    0.03985
  3 Cu   -0.00242   -0.00084    0.03512
  4 Cu    0.01450   -0.00327   -0.02741
  5 Cu   -0.00445    0.00495    0.01459
  6 Cu   -0.02413   -0.02554   -0.04432
  7 Cu    0.00497   -0.02487   -0.05400
  8 Cu    0.00824   -0.00601   -0.00339
  9 Cu    0.00462   -0.00354   -0.00525
 10 Cu    0.01373   -0.00303   -0.00334
 11 Cu    0.00757   -0.00220    0.00241
 12 Cu    0.04274   -0.07075    0.07890
 13 Cu    0.01853   -0.01828    0.00954
 14 Cu    0.01110   -0.01038   -0.01184
 15 Cu    0.02753   -0.01258   -0.01556
 16 Cu   -0.00396    0.00303    0.05027
 17 Cu    0.00612   -0.00233    0.04000
 18 Cu    0.00472    0.01012    0.02813
 19 Cu   -0.01287    0.00120    0.04304
 20 Cu   -0.01019   -0.05577    0.00060
 21 Cu    0.01314   -0.01549   -0.01219
 22 Cu   -0.01732    0.01279   -0.06198
 23 Cu    0.00495   -0.00496   -0.00343
 24 Cu    0.00121   -0.00954   -0.00761
 25 Cu    0.00268   -0.01887    0.01708
 26 Cu    0.00254   -0.00826   -0.00726
 27 Cu    0.00674   -0.01553   -0.00830
 28 Cu    0.00673   -0.02751   -0.01903
 29 Cu    0.01497   -0.02721   -0.00738
 30 Cu   -0.00665    0.00131    0.04931
 31 Cu    0.00355   -0.00055    0.03839
 32 Cu    0.00787   -0.00555   -0.07765
 33 Cu    0.01457   -0.02780   -0.09790
 34 Cu    0.00077   -0.00701   -0.00978
 35 Cu    0.00563   -0.00047   -0.00905
 36 Cu    0.02383   -0.00523   -0.01757
 37 Cu    0.05571   -0.05568   -0.04509
 38 Cu    0.00205    0.00336    0.04275
 39 Cu    0.00857    0.00424    0.04924
 40 Cu   -0.00430   -0.01380   -0.05779
 41 Cu    0.01468   -0.02127   -0.06850
 42 Cu    0.00632   -0.00625   -0.03202
 43 Cu    0.00177   -0.00071   -0.00174
 44 Cu    0.00789   -0.00699   -0.00800
 45 Cu    0.01162   -0.01312   -0.01092
 46 Cu    0.00753   -0.00377   -0.00950
 47 Cu    0.01169   -0.01721   -0.01522
 48 H     0.04911    0.06872    0.11841
 49 H    -0.41503    0.45934   -0.46250
 50 H     0.09565    0.07126    0.10948
 51 H    -0.01716    0.01547    0.00171
 52 H    -0.00430    0.00138    0.00953
 53 H    -0.01732   -0.02031    0.03977
 54 H    -0.01418   -0.01423    0.01335
 55 H    -0.02780   -0.00376    0.00037
 56 H    -0.04046   -0.00830    0.00626
 57 H     0.00869   -0.01177    0.00292
 58 H     0.00173   -0.00543    0.00935
 59 H    -0.00176   -0.00196    0.01303
 60 H    -0.00858   -0.01097   -0.00486
 61 H     0.00116   -0.00296    0.00270
 62 H     0.00987   -0.00780    0.00612
 63 H    -0.02220    0.01756    0.01014
 64 H    -0.00533   -0.00356    0.00489
 65 H     0.00070   -0.00546    0.00421
 66 O     0.08995    0.06782    0.13497
 67 O    -0.01338    0.03482   -0.00137
 68 O     0.01351   -0.00856    0.00461
 69 O    -0.06136    0.00236    0.02713
 70 O     0.00912   -0.00502    0.00508
 71 O    -0.00635   -0.01442   -0.00137
 72 O    -0.00149   -0.00062    0.00947
 73 O    -0.00051   -0.00084    0.00809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158615    1.466232   14.197964    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447897    3.680861   14.184139    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748907    1.465538   14.197806    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029976    3.681419   14.206681    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335277    4.347470   16.398913    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030463    2.169655   16.336412    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736237    4.410711   16.267671    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473299    2.174046   16.283726    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737262    5.915288   14.192317    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021188    8.131099   14.191552    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303550    5.887196   14.218800    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584314    8.139517   14.182882    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592828    6.627950   16.274784    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300858    8.831224   16.295525    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028783    6.613749   16.308647    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304419    1.454099   14.194694    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588480    3.686645   14.178952    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181750    4.410943   16.257777    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611701    2.160066   16.297375    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163768    5.913068   14.187478    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452449    8.133658   14.178035    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735399    8.851437   16.270371    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449741    6.633235   16.294546    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166743    8.847257   16.254031    ( 0.0000,  0.0000,  0.0000)
  48 H      0.360187    1.833581   19.637693    ( 0.0000,  0.0000,  0.0000)
  49 H      6.989452    2.947458   17.540990    ( 0.0000,  0.0000,  0.0000)
  50 H      6.650231    2.516395   20.005645    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016665    4.591184   19.658684    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192841    4.445870   18.591734    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743648    3.985731   19.646959    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386884    4.923530   18.530540    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771505    1.486083   20.286159    ( 0.0000,  0.0000,  0.0000)
  56 H      4.682816    3.065754   20.315745    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364135    6.174571   19.671834    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355009    7.074483   18.569955    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095437    6.815822   20.112385    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027024    9.004104   19.663764    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196548    8.947705   18.580993    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805426    8.466372   19.702328    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379266    9.326155   18.526274    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663378    5.879958   20.068562    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595274    7.606902   20.074535    ( 0.0000,  0.0000,  0.0000)
  66 O      7.571981    2.697273   19.586273    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033043    4.529096   19.580560    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366629    0.385146   19.533129    ( 0.0000,  0.0000,  0.0000)
  69 O      5.209047    2.295118   20.669964    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490563    7.019843   19.569209    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041096    8.899346   19.574309    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327060    4.849887   19.532388    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098335    6.753170   20.453232    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:55:40  -5.11   +inf  -270.006026    3             
iter:   2  20:56:47  -6.21  -4.03  -270.005722    2             
iter:   3  20:57:53  -6.82  -4.10  -270.005642    2             
iter:   4  20:58:59  -5.34  -4.32  -270.005772    3             
iter:   5  21:00:06  -6.58  -4.39  -270.005598    2             
iter:   6  21:01:12  -6.38  -4.60  -270.005553    2             
iter:   7  21:02:18  -7.00  -4.79  -270.005538    2             
iter:   8  21:03:24  -8.02  -4.96  -270.005538    2             

Converged after 8 iterations.

Dipole moment: (43.030737, -3.371699, 0.075145) |e|*Ang

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

Kinetic:       -611.563579
Potential:     +457.952014
External:        +0.000000
XC:            -127.114061
Entropy (-ST):   -0.520650
Local:          +10.980414
--------------------------
Free energy:   -270.265863
Extrapolated:  -270.005538

Fermi level: -2.26303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52369    0.23282
  0   296     -2.49250    0.22711
  0   297     -2.34644    0.17431
  0   298     -2.01427    0.01918

  1   295     -2.59797    0.24152
  1   296     -2.54875    0.23642
  1   297     -2.44468    0.21504
  1   298     -2.36403    0.18326



Forces in eV/Ang:
  0 Cu    0.00291   -0.00805    0.03334
  1 Cu   -0.00093   -0.00299    0.05140
  2 Cu    0.00572   -0.00016    0.04070
  3 Cu   -0.00204   -0.00109    0.03629
  4 Cu    0.01369   -0.00334   -0.02612
  5 Cu   -0.00473    0.00532    0.01500
  6 Cu   -0.02365   -0.02514   -0.04340
  7 Cu    0.00459   -0.02474   -0.05303
  8 Cu    0.00767   -0.00635   -0.00410
  9 Cu    0.00554   -0.00275   -0.00599
 10 Cu    0.01453   -0.00295   -0.00317
 11 Cu    0.00680   -0.00217    0.00283
 12 Cu    0.04204   -0.07046    0.07995
 13 Cu    0.01826   -0.01868    0.00891
 14 Cu    0.01036   -0.00919   -0.01135
 15 Cu    0.02771   -0.01179   -0.01478
 16 Cu   -0.00446    0.00325    0.05036
 17 Cu    0.00565   -0.00243    0.04157
 18 Cu    0.00512    0.01016    0.02837
 19 Cu   -0.01289    0.00109    0.04285
 20 Cu   -0.00961   -0.05620    0.00120
 21 Cu    0.01346   -0.01536   -0.01143
 22 Cu   -0.01694    0.01306   -0.06151
 23 Cu    0.00463   -0.00609   -0.00211
 24 Cu    0.00194   -0.00869   -0.00687
 25 Cu    0.00225   -0.01899    0.01640
 26 Cu    0.00207   -0.00730   -0.00768
 27 Cu    0.00694   -0.01540   -0.00664
 28 Cu    0.00616   -0.02678   -0.01871
 29 Cu    0.01301   -0.02749   -0.00596
 30 Cu   -0.00714    0.00129    0.04879
 31 Cu    0.00315   -0.00059    0.03894
 32 Cu    0.00865   -0.00585   -0.07652
 33 Cu    0.01500   -0.02754   -0.09741
 34 Cu    0.00058   -0.00777   -0.00864
 35 Cu    0.00530   -0.00071   -0.01002
 36 Cu    0.02494   -0.00506   -0.01550
 37 Cu    0.05524   -0.05643   -0.04429
 38 Cu    0.00214    0.00343    0.04463
 39 Cu    0.00907    0.00424    0.04991
 40 Cu   -0.00461   -0.01418   -0.05705
 41 Cu    0.01444   -0.02163   -0.06828
 42 Cu    0.00567   -0.00647   -0.03110
 43 Cu    0.00245   -0.00124   -0.00294
 44 Cu    0.00761   -0.00659   -0.00841
 45 Cu    0.01292   -0.01337   -0.00982
 46 Cu    0.00911   -0.00503   -0.00784
 47 Cu    0.01090   -0.01708   -0.01422
 48 H     0.05879    0.05587    0.11943
 49 H    -0.41494    0.45907   -0.46289
 50 H     0.10174    0.07284    0.10815
 51 H    -0.01516    0.01755    0.00070
 52 H    -0.00416    0.00261    0.00698
 53 H    -0.01622   -0.02025    0.03959
 54 H    -0.01406   -0.01383    0.01203
 55 H    -0.02429    0.00593    0.00326
 56 H    -0.04962    0.00343    0.00004
 57 H     0.00872   -0.01211    0.00255
 58 H     0.00166   -0.00527    0.00830
 59 H    -0.00104   -0.00174    0.01331
 60 H    -0.01082   -0.01097   -0.00540
 61 H     0.00090   -0.00287    0.00176
 62 H     0.01181   -0.00544    0.00543
 63 H    -0.02235    0.01781    0.00780
 64 H    -0.00613   -0.00397    0.00435
 65 H     0.00087   -0.00496    0.00466
 66 O     0.07693    0.08196    0.13540
 67 O    -0.01547    0.02956    0.00195
 68 O     0.01363   -0.01484    0.00887
 69 O    -0.05777   -0.01939    0.02991
 70 O     0.00935   -0.00527    0.00522
 71 O    -0.00430   -0.01395   -0.00077
 72 O    -0.00169   -0.00055    0.01124
 73 O    -0.00069   -0.00108    0.00772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158674    1.466201   14.197980    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447960    3.680850   14.184238    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748967    1.465497   14.197918    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029998    3.681411   14.206794    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335365    4.347376   16.398853    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030573    2.169655   16.336593    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736267    4.410644   16.267755    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473352    2.174018   16.283744    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737305    5.915248   14.192409    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021186    8.131073   14.191655    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303577    5.887176   14.218895    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584303    8.139491   14.182925    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592870    6.627968   16.274801    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300933    8.831257   16.295542    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028904    6.613775   16.308604    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304401    1.454075   14.194709    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588499    3.686656   14.179030    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181751    4.410897   16.257678    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611715    2.160050   16.297235    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163800    5.913095   14.187557    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452526    8.133607   14.178089    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735408    8.851465   16.270493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449728    6.633277   16.294573    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166773    8.847253   16.253896    ( 0.0000,  0.0000,  0.0000)
  48 H      0.361687    1.833850   19.636153    ( 0.0000,  0.0000,  0.0000)
  49 H      6.989387    2.947430   17.540841    ( 0.0000,  0.0000,  0.0000)
  50 H      6.651951    2.516454   20.004882    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017091    4.588892   19.659051    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193400    4.441465   18.592398    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743885    3.985960   19.646173    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388015    4.924363   18.530440    ( 0.0000,  0.0000,  0.0000)
  55 H      4.774848    1.484666   20.287191    ( 0.0000,  0.0000,  0.0000)
  56 H      4.684880    3.064416   20.317153    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364336    6.174858   19.672043    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355094    7.074564   18.570105    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095256    6.815290   20.112042    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027576    9.004728   19.664279    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197017    8.948457   18.581365    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805418    8.466807   19.702538    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380064    9.324924   18.525736    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663424    5.878867   20.067923    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595016    7.605719   20.074092    ( 0.0000,  0.0000,  0.0000)
  66 O      7.573507    2.698018   19.585835    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033408    4.527641   19.580970    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366769    0.385152   19.532760    ( 0.0000,  0.0000,  0.0000)
  69 O      5.212286    2.293670   20.670394    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490501    7.019935   19.569431    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041577    8.899398   19.574715    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327591    4.850148   19.532269    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098091    6.752258   20.452858    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:10  -5.07   +inf  -270.005896    3             
iter:   2  21:06:16  -5.62  -3.76  -270.005735    3             
iter:   3  21:07:22  -6.44  -3.82  -270.005202    2             
iter:   4  21:08:29  -6.19  -4.30  -270.005136    3             
iter:   5  21:09:35  -6.37  -4.37  -270.005215    2             
iter:   6  21:10:41  -7.05  -4.46  -270.005166    2             
iter:   7  21:11:48  -6.33  -4.66  -270.005141    2             
iter:   8  21:12:54  -7.93  -4.84  -270.005133    2             

Converged after 8 iterations.

Dipole moment: (42.990590, -3.410691, 0.076061) |e|*Ang

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

Kinetic:       -611.534886
Potential:     +457.923931
External:        +0.000000
XC:            -127.114108
Entropy (-ST):   -0.520670
Local:          +10.980265
--------------------------
Free energy:   -270.265469
Extrapolated:  -270.005133

Fermi level: -2.26280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52346    0.23282
  0   296     -2.49229    0.22711
  0   297     -2.34623    0.17432
  0   298     -2.01401    0.01918

  1   295     -2.59777    0.24152
  1   296     -2.54845    0.23641
  1   297     -2.44439    0.21502
  1   298     -2.36380    0.18325



Forces in eV/Ang:
  0 Cu    0.00240   -0.00830    0.03267
  1 Cu   -0.00105   -0.00265    0.05176
  2 Cu    0.00568   -0.00074    0.03899
  3 Cu   -0.00236   -0.00086    0.03429
  4 Cu    0.01452   -0.00320   -0.02671
  5 Cu   -0.00434    0.00491    0.01500
  6 Cu   -0.02408   -0.02538   -0.04388
  7 Cu    0.00496   -0.02498   -0.05384
  8 Cu    0.00778   -0.00570   -0.00482
  9 Cu    0.00428   -0.00359   -0.00745
 10 Cu    0.01378   -0.00279   -0.00494
 11 Cu    0.00742   -0.00260    0.00064
 12 Cu    0.04184   -0.07035    0.07889
 13 Cu    0.01814   -0.01828    0.00869
 14 Cu    0.01117   -0.00956   -0.01276
 15 Cu    0.02785   -0.01244   -0.01644
 16 Cu   -0.00396    0.00315    0.04960
 17 Cu    0.00616   -0.00230    0.03916
 18 Cu    0.00472    0.01018    0.02745
 19 Cu   -0.01286    0.00120    0.04227
 20 Cu   -0.01023   -0.05584    0.00089
 21 Cu    0.01312   -0.01552   -0.01194
 22 Cu   -0.01719    0.01281   -0.06142
 23 Cu    0.00451   -0.00507   -0.00443
 24 Cu    0.00155   -0.00913   -0.00903
 25 Cu    0.00270   -0.01905    0.01521
 26 Cu    0.00266   -0.00764   -0.00904
 27 Cu    0.00670   -0.01553   -0.00895
 28 Cu    0.00630   -0.02741   -0.02018
 29 Cu    0.01391   -0.02744   -0.00764
 30 Cu   -0.00664    0.00120    0.04860
 31 Cu    0.00359   -0.00059    0.03761
 32 Cu    0.00790   -0.00556   -0.07740
 33 Cu    0.01463   -0.02759   -0.09720
 34 Cu    0.00116   -0.00708   -0.01061
 35 Cu    0.00593   -0.00104   -0.01153
 36 Cu    0.02466   -0.00467   -0.01769
 37 Cu    0.05571   -0.05617   -0.04523
 38 Cu    0.00206    0.00352    0.04191
 39 Cu    0.00853    0.00425    0.04844
 40 Cu   -0.00425   -0.01389   -0.05743
 41 Cu    0.01478   -0.02146   -0.06852
 42 Cu    0.00633   -0.00633   -0.03135
 43 Cu    0.00202   -0.00110   -0.00384
 44 Cu    0.00744   -0.00657   -0.00964
 45 Cu    0.01234   -0.01329   -0.01126
 46 Cu    0.00839   -0.00448   -0.01056
 47 Cu    0.01135   -0.01692   -0.01584
 48 H     0.05437    0.06713    0.11934
 49 H    -0.41535    0.45905   -0.46267
 50 H     0.09750    0.07235    0.11205
 51 H    -0.01894    0.02083    0.00037
 52 H    -0.00469    0.00513    0.00892
 53 H    -0.01504   -0.02025    0.03989
 54 H    -0.01444   -0.01393    0.01546
 55 H    -0.03194   -0.00253   -0.00236
 56 H    -0.04274   -0.00874    0.00511
 57 H     0.00908   -0.01311    0.00250
 58 H     0.00195   -0.00537    0.00990
 59 H    -0.00114   -0.00199    0.01436
 60 H    -0.00898   -0.01160   -0.00584
 61 H    -0.00002   -0.00313    0.00456
 62 H     0.00877   -0.01024    0.00670
 63 H    -0.02258    0.01828    0.01169
 64 H    -0.00526   -0.00184    0.00558
 65 H     0.00029   -0.00243    0.00520
 66 O     0.09383    0.06763    0.13328
 67 O    -0.00846    0.02283    0.00168
 68 O     0.01762   -0.00776    0.00341
 69 O    -0.06436    0.01114    0.02974
 70 O     0.00788   -0.00533    0.00334
 71 O    -0.00774   -0.01448   -0.00476
 72 O    -0.00216   -0.00000    0.00945
 73 O    -0.00016   -0.00609    0.00622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158739    1.466185   14.197909    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448010    3.680833   14.184206    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749042    1.465437   14.197936    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030046    3.681392   14.206819    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335498    4.347246   16.398719    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030687    2.169659   16.336747    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736323    4.410537   16.267742    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473421    2.173979   16.283691    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737346    5.915242   14.192419    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021185    8.131040   14.191673    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303612    5.887139   14.218912    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584306    8.139482   14.182870    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592921    6.628013   16.274688    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301045    8.831310   16.295462    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029076    6.613824   16.308451    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304403    1.454070   14.194635    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588529    3.686664   14.179003    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181732    4.410838   16.257469    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611768    2.160032   16.297073    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163842    5.913139   14.187536    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452620    8.133553   14.178057    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735419    8.851525   16.270555    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449690    6.633344   16.294485    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166816    8.847280   16.253671    ( 0.0000,  0.0000,  0.0000)
  48 H      0.363731    1.834397   19.634646    ( 0.0000,  0.0000,  0.0000)
  49 H      6.989567    2.947365   17.540755    ( 0.0000,  0.0000,  0.0000)
  50 H      6.654107    2.516584   20.004050    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017525    4.586428   19.659463    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194020    4.436886   18.593120    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744182    3.986252   19.645321    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389318    4.925319   18.530430    ( 0.0000,  0.0000,  0.0000)
  55 H      4.778729    1.483131   20.287855    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687375    3.062867   20.318550    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364526    6.175091   19.672237    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355175    7.074625   18.570254    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095048    6.814836   20.111766    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028206    9.005504   19.664809    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197523    8.949345   18.581835    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805362    8.467089   19.702805    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380743    9.323735   18.525299    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663375    5.877773   20.067226    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594736    7.604434   20.073694    ( 0.0000,  0.0000,  0.0000)
  66 O      7.575767    2.698602   19.585153    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034036    4.526212   19.581394    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367068    0.385240   19.532330    ( 0.0000,  0.0000,  0.0000)
  69 O      5.215794    2.292517   20.670838    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490414    7.020024   19.569594    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042058    8.899462   19.575084    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328251    4.850428   19.532148    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097834    6.751137   20.452534    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:16:23  -4.91   +inf  -270.005643    3             
iter:   2  21:17:29  -5.86  -3.83  -270.004996    3             
iter:   3  21:18:36  -6.45  -3.96  -270.004795    2             
iter:   4  21:19:42  -5.94  -4.18  -270.004617    3             
iter:   5  21:20:48  -5.91  -4.34  -270.004750    2             
iter:   6  21:21:55  -6.79  -4.50  -270.004666    2             
iter:   7  21:23:01  -6.08  -4.60  -270.004628    2             
iter:   8  21:24:07  -7.65  -4.81  -270.004629    2             

Converged after 8 iterations.

Dipole moment: (42.925433, -3.456075, 0.075612) |e|*Ang

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

Kinetic:       -611.535978
Potential:     +457.923177
External:        +0.000000
XC:            -127.114728
Entropy (-ST):   -0.520648
Local:          +10.983224
--------------------------
Free energy:   -270.264952
Extrapolated:  -270.004629

Fermi level: -2.26252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52300    0.23279
  0   296     -2.49202    0.22712
  0   297     -2.34589    0.17429
  0   298     -2.01380    0.01919

  1   295     -2.59753    0.24153
  1   296     -2.54819    0.23642
  1   297     -2.44422    0.21505
  1   298     -2.36356    0.18327



Forces in eV/Ang:
  0 Cu    0.00315   -0.00795    0.03385
  1 Cu   -0.00092   -0.00322    0.05164
  2 Cu    0.00575    0.00002    0.04173
  3 Cu   -0.00181   -0.00128    0.03745
  4 Cu    0.01342   -0.00356   -0.02514
  5 Cu   -0.00469    0.00551    0.01526
  6 Cu   -0.02343   -0.02495   -0.04293
  7 Cu    0.00438   -0.02479   -0.05259
  8 Cu    0.00744   -0.00614   -0.00538
  9 Cu    0.00572   -0.00274   -0.00728
 10 Cu    0.01452   -0.00246   -0.00424
 11 Cu    0.00614   -0.00257    0.00156
 12 Cu    0.04037   -0.06940    0.08134
 13 Cu    0.01764   -0.01871    0.00847
 14 Cu    0.01009   -0.00731   -0.00956
 15 Cu    0.02821   -0.01119   -0.01474
 16 Cu   -0.00469    0.00335    0.05100
 17 Cu    0.00542   -0.00247    0.04300
 18 Cu    0.00536    0.01017    0.02909
 19 Cu   -0.01288    0.00107    0.04334
 20 Cu   -0.00942   -0.05644    0.00158
 21 Cu    0.01368   -0.01530   -0.01101
 22 Cu   -0.01678    0.01326   -0.06128
 23 Cu    0.00433   -0.00681   -0.00223
 24 Cu    0.00242   -0.00794   -0.00779
 25 Cu    0.00216   -0.01892    0.01460
 26 Cu    0.00206   -0.00663   -0.00926
 27 Cu    0.00707   -0.01573   -0.00534
 28 Cu    0.00515   -0.02662   -0.01848
 29 Cu    0.01067   -0.02816   -0.00421
 30 Cu   -0.00740    0.00129    0.04919
 31 Cu    0.00288   -0.00064    0.03977
 32 Cu    0.00904   -0.00597   -0.07616
 33 Cu    0.01523   -0.02746   -0.09713
 34 Cu    0.00070   -0.00806   -0.00890
 35 Cu    0.00551   -0.00135   -0.01218
 36 Cu    0.02667   -0.00398   -0.01359
 37 Cu    0.05490   -0.05739   -0.04437
 38 Cu    0.00213    0.00350    0.04615
 39 Cu    0.00933    0.00427    0.05088
 40 Cu   -0.00476   -0.01425   -0.05671
 41 Cu    0.01452   -0.02184   -0.06829
 42 Cu    0.00544   -0.00658   -0.03060
 43 Cu    0.00270   -0.00191   -0.00464
 44 Cu    0.00713   -0.00568   -0.00960
 45 Cu    0.01391   -0.01421   -0.00916
 46 Cu    0.01103   -0.00640   -0.00653
 47 Cu    0.01084   -0.01717   -0.01329
 48 H     0.05900    0.06254    0.12003
 49 H    -0.41522    0.45905   -0.46283
 50 H     0.10190    0.07313    0.11207
 51 H    -0.01428    0.02387   -0.00053
 52 H    -0.00488    0.00714    0.00932
 53 H    -0.01327   -0.02122    0.03993
 54 H    -0.01389   -0.01354    0.01570
 55 H    -0.03254   -0.00037   -0.00188
 56 H    -0.04511   -0.00653    0.00400
 57 H     0.00916   -0.01262    0.00241
 58 H     0.00199   -0.00514    0.00974
 59 H    -0.00163   -0.00374    0.01514
 60 H    -0.00952   -0.01229   -0.00593
 61 H    -0.00003   -0.00352    0.00294
 62 H     0.01254   -0.00561    0.00607
 63 H    -0.02231    0.01819    0.01024
 64 H    -0.00484   -0.00337    0.00508
 65 H     0.00073   -0.00211    0.00691
 66 O     0.08594    0.07286    0.13516
 67 O    -0.01487    0.01365    0.00121
 68 O     0.01413   -0.01726    0.00796
 69 O    -0.06075    0.00570    0.02975
 70 O     0.00903   -0.00581    0.00303
 71 O    -0.00656   -0.01352   -0.00318
 72 O    -0.00147    0.00306    0.00983
 73 O    -0.00055   -0.00061    0.00402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158794    1.466165   14.197705    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448115    3.680850   14.184021    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749168    1.465375   14.197861    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030063    3.681362   14.206780    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335611    4.347113   16.398625    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030771    2.169644   16.336845    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736361    4.410493   16.267761    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473532    2.173987   16.283627    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737378    5.915187   14.192430    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021232    8.131053   14.191642    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303629    5.887087   14.218806    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584298    8.139540   14.182684    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593003    6.628075   16.274596    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301140    8.831415   16.295343    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029147    6.613857   16.308335    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304410    1.454038   14.194537    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588552    3.686650   14.178814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181798    4.410794   16.257334    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611815    2.159952   16.296929    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163933    5.913159   14.187353    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452714    8.133541   14.177921    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735514    8.851566   16.270646    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449758    6.633338   16.294452    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166852    8.847324   16.253470    ( 0.0000,  0.0000,  0.0000)
  48 H      0.366625    1.835054   19.633191    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990143    2.947356   17.540722    ( 0.0000,  0.0000,  0.0000)
  50 H      6.656975    2.516828   20.003151    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018167    4.584007   19.659896    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194692    4.432390   18.593881    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744656    3.986595   19.644426    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390833    4.926442   18.530550    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783156    1.481524   20.288099    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690306    3.061165   20.319948    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364697    6.175257   19.672398    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355255    7.074677   18.570403    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094805    6.814418   20.111621    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028893    9.006404   19.665341    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198047    8.950324   18.582362    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805463    8.467389   19.703120    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381262    9.322657   18.524958    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663233    5.876679   20.066476    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594466    7.603086   20.073418    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578401    2.699306   19.584231    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034690    4.524438   19.581841    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367385    0.384979   19.532063    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219821    2.291685   20.671293    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490377    7.020077   19.569675    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042583    8.899599   19.575430    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329109    4.850871   19.532065    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097555    6.750032   20.452179    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:25:52  -4.77   +inf  -270.006410    3             
iter:   2  21:26:59  -5.15  -3.53  -270.005742    3             
iter:   3  21:28:05  -5.96  -3.61  -270.004188    2             
iter:   4  21:29:12  -5.65  -4.17  -270.004001    3             
iter:   5  21:30:18  -6.07  -4.33  -270.004143    2             
iter:   6  21:31:24  -6.70  -4.33  -270.004039    2             
iter:   7  21:32:30  -6.05  -4.62  -270.003998    2             
iter:   8  21:33:37  -7.36  -4.78  -270.003995    2             
iter:   9  21:34:43  -6.61  -4.78  -270.003979    2             
iter:  10  21:35:49  -8.34  -5.11  -270.003978    2             

Converged after 10 iterations.

Dipole moment: (42.850201, -3.521542, 0.077307) |e|*Ang

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

Kinetic:       -611.626644
Potential:     +458.010449
External:        +0.000000
XC:            -127.109501
Entropy (-ST):   -0.520656
Local:          +10.982046
--------------------------
Free energy:   -270.264305
Extrapolated:  -270.003978

Fermi level: -2.26148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52198    0.23280
  0   296     -2.49103    0.22713
  0   297     -2.34491    0.17432
  0   298     -2.01269    0.01918

  1   295     -2.59654    0.24153
  1   296     -2.54715    0.23642
  1   297     -2.44315    0.21504
  1   298     -2.36246    0.18324



Forces in eV/Ang:
  0 Cu    0.00284   -0.00800    0.03361
  1 Cu   -0.00103   -0.00297    0.05204
  2 Cu    0.00575   -0.00024    0.04091
  3 Cu   -0.00198   -0.00110    0.03641
  4 Cu    0.01410   -0.00352   -0.02671
  5 Cu   -0.00436    0.00524    0.01416
  6 Cu   -0.02380   -0.02523   -0.04430
  7 Cu    0.00469   -0.02503   -0.05415
  8 Cu    0.00783   -0.00556   -0.00381
  9 Cu    0.00455   -0.00333   -0.00597
 10 Cu    0.01357   -0.00226   -0.00380
 11 Cu    0.00693   -0.00253    0.00177
 12 Cu    0.04119   -0.06959    0.07870
 13 Cu    0.01764   -0.01813    0.00781
 14 Cu    0.01049   -0.00920   -0.01342
 15 Cu    0.02776   -0.01165   -0.01614
 16 Cu   -0.00442    0.00322    0.05069
 17 Cu    0.00566   -0.00239    0.04160
 18 Cu    0.00513    0.01011    0.02872
 19 Cu   -0.01285    0.00110    0.04318
 20 Cu   -0.00990   -0.05624    0.00055
 21 Cu    0.01329   -0.01539   -0.01199
 22 Cu   -0.01689    0.01314   -0.06225
 23 Cu    0.00450   -0.00572   -0.00297
 24 Cu    0.00195   -0.00895   -0.00786
 25 Cu    0.00278   -0.01864    0.01589
 26 Cu    0.00271   -0.00786   -0.00794
 27 Cu    0.00706   -0.01568   -0.00840
 28 Cu    0.00572   -0.02781   -0.01964
 29 Cu    0.01290   -0.02727   -0.00842
 30 Cu   -0.00711    0.00131    0.04927
 31 Cu    0.00316   -0.00066    0.03911
 32 Cu    0.00848   -0.00571   -0.07791
 33 Cu    0.01503   -0.02753   -0.09837
 34 Cu    0.00111   -0.00715   -0.00891
 35 Cu    0.00601   -0.00118   -0.01046
 36 Cu    0.02572   -0.00419   -0.01664
 37 Cu    0.05573   -0.05672   -0.04562
 38 Cu    0.00211    0.00348    0.04461
 39 Cu    0.00902    0.00425    0.05016
 40 Cu   -0.00441   -0.01405   -0.05789
 41 Cu    0.01480   -0.02185   -0.06901
 42 Cu    0.00608   -0.00636   -0.03180
 43 Cu    0.00192   -0.00156   -0.00271
 44 Cu    0.00703   -0.00607   -0.00831
 45 Cu    0.01271   -0.01406   -0.01200
 46 Cu    0.00889   -0.00488   -0.01096
 47 Cu    0.01151   -0.01773   -0.01437
 48 H     0.05502    0.06618    0.12127
 49 H    -0.41563    0.45955   -0.46288
 50 H     0.09822    0.07266    0.11478
 51 H    -0.01560    0.02819   -0.00167
 52 H    -0.00503    0.01295    0.00687
 53 H    -0.01124   -0.02180    0.03976
 54 H    -0.01497   -0.01395    0.01197
 55 H    -0.02945    0.01837    0.00577
 56 H    -0.05612    0.00683   -0.00309
 57 H     0.00892   -0.01203    0.00125
 58 H     0.00174   -0.00503    0.00667
 59 H    -0.00075   -0.00524    0.01460
 60 H    -0.01071   -0.01353   -0.00707
 61 H    -0.00014   -0.00453   -0.00254
 62 H     0.00841   -0.01252    0.00692
 63 H    -0.02284    0.01889    0.01132
 64 H    -0.00184   -0.00269    0.00610
 65 H     0.00140    0.00085    0.00787
 66 O     0.09401    0.06931    0.13493
 67 O    -0.01416    0.00679    0.00191
 68 O     0.02039   -0.00762    0.00387
 69 O    -0.06048   -0.02671    0.02529
 70 O     0.00806   -0.00664    0.00651
 71 O    -0.00452   -0.01156    0.00048
 72 O    -0.00473    0.00050    0.01325
 73 O    -0.00197   -0.00060    0.00370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158796    1.466170   14.197695    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680851   14.184004    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749167    1.465376   14.197845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030064    3.681360   14.206768    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335613    4.347111   16.398609    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030762    2.169645   16.336826    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736363    4.410485   16.267734    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473536    2.173990   16.283612    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737378    5.915189   14.192422    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021237    8.131051   14.191631    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303631    5.887087   14.218794    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584303    8.139540   14.182672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593009    6.628078   16.274572    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301142    8.831412   16.295327    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029149    6.613861   16.308303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304416    1.454041   14.194533    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588556    3.686648   14.178799    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181806    4.410794   16.257322    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611819    2.159945   16.296922    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163935    5.913156   14.187340    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452713    8.133545   14.177913    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735519    8.851562   16.270623    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449759    6.633338   16.294419    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166858    8.847321   16.253468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.366734    1.835129   19.633206    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990249    2.947391   17.540734    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657067    2.516843   20.003175    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018203    4.584085   19.659893    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194699    4.432507   18.593867    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744712    3.986602   19.644423    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390860    4.926473   18.530545    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783295    1.481717   20.288106    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690278    3.061289   20.319884    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364689    6.175243   19.672380    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355253    7.074677   18.570371    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094811    6.814415   20.111646    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028891    9.006411   19.665329    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198048    8.950324   18.582306    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805461    8.467327   19.703139    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381221    9.322698   18.524988    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663241    5.876693   20.066479    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594481    7.603110   20.073453    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578544    2.699291   19.584167    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034692    4.524300   19.581847    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367446    0.385003   19.532069    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219933    2.291426   20.671245    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490382    7.020063   19.569695    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042611    8.899641   19.575473    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329126    4.850880   19.532109    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097542    6.750057   20.452176    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:37:34  -6.50   +inf  -270.004140    2             
iter:   2  21:38:41  -6.47  -4.22  -270.004019    2             
iter:   3  21:39:47  -7.33  -4.32  -270.003989    2             
iter:   4  21:40:53  -6.99  -4.98  -270.003976    2             
iter:   5  21:41:59  -8.24  -5.20  -270.003976    2             

Converged after 5 iterations.

Dipole moment: (42.845592, -3.523807, 0.077413) |e|*Ang

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

Kinetic:       -611.594437
Potential:     +457.984518
External:        +0.000000
XC:            -127.111700
Entropy (-ST):   -0.520663
Local:          +10.977976
--------------------------
Free energy:   -270.264308
Extrapolated:  -270.003976

Fermi level: -2.26138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52187    0.23279
  0   296     -2.49093    0.22712
  0   297     -2.34480    0.17431
  0   298     -2.01258    0.01917

  1   295     -2.59645    0.24153
  1   296     -2.54704    0.23641
  1   297     -2.44304    0.21504
  1   298     -2.36236    0.18324



Forces in eV/Ang:
  0 Cu    0.00303   -0.00788    0.03355
  1 Cu   -0.00109   -0.00314    0.05201
  2 Cu    0.00579   -0.00006    0.04120
  3 Cu   -0.00179   -0.00125    0.03664
  4 Cu    0.01394   -0.00362   -0.02682
  5 Cu   -0.00441    0.00539    0.01401
  6 Cu   -0.02377   -0.02524   -0.04441
  7 Cu    0.00463   -0.02494   -0.05433
  8 Cu    0.00770   -0.00569   -0.00448
  9 Cu    0.00467   -0.00313   -0.00650
 10 Cu    0.01371   -0.00212   -0.00416
 11 Cu    0.00678   -0.00247    0.00162
 12 Cu    0.04060   -0.06908    0.07962
 13 Cu    0.01748   -0.01806    0.00839
 14 Cu    0.01067   -0.00876   -0.01256
 15 Cu    0.02818   -0.01133   -0.01531
 16 Cu   -0.00459    0.00324    0.05081
 17 Cu    0.00537   -0.00236    0.04197
 18 Cu    0.00535    0.01000    0.02893
 19 Cu   -0.01278    0.00114    0.04320
 20 Cu   -0.00974   -0.05626    0.00026
 21 Cu    0.01337   -0.01546   -0.01229
 22 Cu   -0.01685    0.01321   -0.06243
 23 Cu    0.00431   -0.00598   -0.00286
 24 Cu    0.00206   -0.00883   -0.00804
 25 Cu    0.00277   -0.01872    0.01561
 26 Cu    0.00269   -0.00765   -0.00836
 27 Cu    0.00694   -0.01584   -0.00678
 28 Cu    0.00514   -0.02803   -0.01866
 29 Cu    0.01234   -0.02753   -0.00698
 30 Cu   -0.00736    0.00130    0.04928
 31 Cu    0.00305   -0.00072    0.03929
 32 Cu    0.00861   -0.00572   -0.07795
 33 Cu    0.01518   -0.02759   -0.09841
 34 Cu    0.00112   -0.00733   -0.00913
 35 Cu    0.00601   -0.00114   -0.01111
 36 Cu    0.02619   -0.00369   -0.01559
 37 Cu    0.05537   -0.05640   -0.04515
 38 Cu    0.00205    0.00341    0.04504
 39 Cu    0.00923    0.00437    0.05048
 40 Cu   -0.00455   -0.01405   -0.05803
 41 Cu    0.01478   -0.02178   -0.06931
 42 Cu    0.00596   -0.00648   -0.03178
 43 Cu    0.00212   -0.00165   -0.00321
 44 Cu    0.00693   -0.00619   -0.00883
 45 Cu    0.01324   -0.01461   -0.01072
 46 Cu    0.00958   -0.00537   -0.00928
 47 Cu    0.01163   -0.01828   -0.01326
 48 H     0.05571    0.06305    0.12241
 49 H    -0.41550    0.45968   -0.46283
 50 H     0.09761    0.07256    0.11466
 51 H    -0.01688    0.02882   -0.00200
 52 H    -0.00548    0.01555    0.00605
 53 H    -0.01170   -0.02305    0.04028
 54 H    -0.01594   -0.01470    0.01387
 55 H    -0.03753    0.00641   -0.00048
 56 H    -0.04997   -0.00235   -0.00017
 57 H     0.00919   -0.01239    0.00118
 58 H     0.00199   -0.00510    0.00817
 59 H    -0.00066   -0.00472    0.01450
 60 H    -0.01015   -0.01422   -0.00760
 61 H    -0.00104   -0.00541    0.00054
 62 H     0.01074   -0.00995    0.00600
 63 H    -0.02324    0.01972    0.01071
 64 H    -0.00103   -0.00110    0.00696
 65 H     0.00129    0.00252    0.00761
 66 O     0.09277    0.07530    0.13673
 67 O    -0.01285   -0.00472    0.00398
 68 O     0.02000   -0.01189    0.00556
 69 O    -0.04985   -0.01075    0.02301
 70 O     0.00827   -0.00577    0.00526
 71 O    -0.00467   -0.01012   -0.00251
 72 O    -0.00152    0.00180    0.01172
 73 O    -0.00202   -0.00094    0.00187

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158798    1.466178   14.197665    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680855   14.183961    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749167    1.465380   14.197807    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030066    3.681357   14.206741    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335611    4.347112   16.398587    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030739    2.169647   16.336793    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736368    4.410475   16.267687    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473550    2.174001   16.283591    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737376    5.915188   14.192406    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021248    8.131049   14.191605    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303637    5.887086   14.218765    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584314    8.139543   14.182640    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593021    6.628081   16.274540    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301137    8.831402   16.295302    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029145    6.613866   16.308252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304428    1.454045   14.194520    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588564    3.686642   14.178758    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181830    4.410800   16.257310    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611825    2.159935   16.296909    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163941    5.913149   14.187306    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452708    8.133553   14.177891    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735536    8.851545   16.270590    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449769    6.633329   16.294370    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166872    8.847306   16.253476    ( 0.0000,  0.0000,  0.0000)
  48 H      0.366987    1.835248   19.633255    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990481    2.947475   17.540757    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657262    2.516877   20.003224    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018262    4.584264   19.659883    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194710    4.432793   18.593823    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744832    3.986603   19.644424    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390909    4.926532   18.530556    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783496    1.481986   20.288040    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690297    3.061441   20.319783    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364677    6.175211   19.672339    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355253    7.074678   18.570322    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094825    6.814412   20.111698    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028893    9.006419   19.665295    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198038    8.950312   18.582229    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805484    8.467222   19.703169    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381129    9.322795   18.525050    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663269    5.876744   20.066497    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594509    7.603185   20.073526    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578833    2.699339   19.584050    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034718    4.523854   19.581890    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367576    0.385004   19.532098    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220311    2.291071   20.671113    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490395    7.020041   19.569723    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042671    8.899749   19.575522    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329201    4.850917   19.532186    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097511    6.750101   20.452144    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:46:55  -5.84   +inf  -270.004238    2             
iter:   2  21:48:01  -6.49  -4.22  -270.004037    2             
iter:   3  21:49:08  -7.17  -4.34  -270.003995    2             
iter:   4  21:50:14  -6.76  -4.80  -270.003952    2             
iter:   5  21:51:20  -7.06  -5.01  -270.003958    2             
iter:   6  21:52:26  -8.17  -5.17  -270.003960    2             

Converged after 6 iterations.

Dipole moment: (42.836401, -3.530417, 0.076966) |e|*Ang

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

Kinetic:       -611.576564
Potential:     +457.965863
External:        +0.000000
XC:            -127.110600
Entropy (-ST):   -0.520646
Local:          +10.977663
--------------------------
Free energy:   -270.264283
Extrapolated:  -270.003960

Fermi level: -2.26146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52193    0.23279
  0   296     -2.49100    0.22712
  0   297     -2.34487    0.17430
  0   298     -2.01269    0.01918

  1   295     -2.59653    0.24153
  1   296     -2.54714    0.23642
  1   297     -2.44318    0.21506
  1   298     -2.36248    0.18326



Forces in eV/Ang:
  0 Cu    0.00296   -0.00799    0.03427
  1 Cu   -0.00103   -0.00309    0.05266
  2 Cu    0.00579   -0.00011    0.04189
  3 Cu   -0.00193   -0.00120    0.03732
  4 Cu    0.01395   -0.00375   -0.02649
  5 Cu   -0.00448    0.00532    0.01440
  6 Cu   -0.02366   -0.02532   -0.04390
  7 Cu    0.00470   -0.02496   -0.05373
  8 Cu    0.00761   -0.00592   -0.00393
  9 Cu    0.00455   -0.00356   -0.00596
 10 Cu    0.01369   -0.00230   -0.00357
 11 Cu    0.00717   -0.00279    0.00207
 12 Cu    0.04066   -0.06934    0.08042
 13 Cu    0.01795   -0.01815    0.00909
 14 Cu    0.01099   -0.00909   -0.01095
 15 Cu    0.02780   -0.01164   -0.01474
 16 Cu   -0.00450    0.00334    0.05146
 17 Cu    0.00547   -0.00244    0.04261
 18 Cu    0.00529    0.01011    0.02951
 19 Cu   -0.01281    0.00108    0.04388
 20 Cu   -0.00964   -0.05623    0.00057
 21 Cu    0.01351   -0.01543   -0.01198
 22 Cu   -0.01689    0.01322   -0.06219
 23 Cu    0.00450   -0.00598   -0.00284
 24 Cu    0.00218   -0.00836   -0.00775
 25 Cu    0.00296   -0.01878    0.01582
 26 Cu    0.00267   -0.00729   -0.00782
 27 Cu    0.00685   -0.01578   -0.00573
 28 Cu    0.00559   -0.02729   -0.01795
 29 Cu    0.01265   -0.02764   -0.00588
 30 Cu   -0.00727    0.00126    0.05000
 31 Cu    0.00313   -0.00067    0.03999
 32 Cu    0.00864   -0.00572   -0.07732
 33 Cu    0.01506   -0.02770   -0.09803
 34 Cu    0.00119   -0.00729   -0.00851
 35 Cu    0.00579   -0.00144   -0.01029
 36 Cu    0.02568   -0.00405   -0.01459
 37 Cu    0.05518   -0.05682   -0.04505
 38 Cu    0.00203    0.00351    0.04564
 39 Cu    0.00916    0.00433    0.05103
 40 Cu   -0.00457   -0.01396   -0.05775
 41 Cu    0.01471   -0.02169   -0.06894
 42 Cu    0.00588   -0.00640   -0.03173
 43 Cu    0.00176   -0.00163   -0.00293
 44 Cu    0.00681   -0.00567   -0.00846
 45 Cu    0.01314   -0.01407   -0.00985
 46 Cu    0.00933   -0.00521   -0.00823
 47 Cu    0.01128   -0.01772   -0.01281
 48 H     0.05722    0.06054    0.12273
 49 H    -0.41546    0.45977   -0.46269
 50 H     0.10116    0.07301    0.11257
 51 H    -0.01739    0.02748   -0.00158
 52 H    -0.00543    0.01477    0.00664
 53 H    -0.01183   -0.02368    0.04066
 54 H    -0.01601   -0.01479    0.01655
 55 H    -0.04498   -0.00936   -0.00754
 56 H    -0.03732   -0.01851    0.00789
 57 H     0.00968   -0.01284    0.00161
 58 H     0.00227   -0.00514    0.01098
 59 H    -0.00040   -0.00463    0.01419
 60 H    -0.00887   -0.01430   -0.00740
 61 H    -0.00142   -0.00568    0.00496
 62 H     0.01376   -0.00566    0.00531
 63 H    -0.02307    0.01973    0.00988
 64 H    -0.00093   -0.00136    0.00737
 65 H     0.00004    0.00428    0.00642
 66 O     0.08520    0.07788    0.13863
 67 O    -0.01122   -0.00127    0.00353
 68 O     0.01513   -0.01791    0.00810
 69 O    -0.05565    0.03395    0.02448
 70 O     0.00713   -0.00494    0.00132
 71 O    -0.00571   -0.01155   -0.00891
 72 O    -0.00108    0.00386    0.00774
 73 O    -0.00103   -0.00395    0.00297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158798    1.466178   14.197663    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680854   14.183957    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749167    1.465380   14.197804    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030067    3.681356   14.206739    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335610    4.347112   16.398587    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030737    2.169647   16.336791    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736370    4.410474   16.267686    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473551    2.174002   16.283590    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737376    5.915188   14.192405    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021250    8.131050   14.191603    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303638    5.887086   14.218762    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584315    8.139544   14.182637    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593022    6.628081   16.274541    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301137    8.831403   16.295302    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029145    6.613866   16.308251    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304429    1.454045   14.194520    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588565    3.686641   14.178756    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181832    4.410801   16.257312    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611825    2.159933   16.296908    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163940    5.913148   14.187303    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452707    8.133555   14.177890    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735538    8.851544   16.270590    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449770    6.633328   16.294369    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166873    8.847305   16.253479    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367020    1.835251   19.633262    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990507    2.947485   17.540760    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657292    2.516883   20.003225    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018266    4.584282   19.659883    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194711    4.432825   18.593819    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744845    3.986601   19.644425    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390913    4.926538   18.530565    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783492    1.481965   20.288009    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690337    3.061409   20.319794    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364677    6.175207   19.672336    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355254    7.074678   18.570325    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094827    6.814412   20.111703    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028897    9.006419   19.665292    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198035    8.950309   18.582236    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805495    8.467223   19.703170    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381120    9.322806   18.525055    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663274    5.876751   20.066502    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594509    7.603201   20.073531    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578843    2.699359   19.584044    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034728    4.523800   19.581898    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367580    0.384986   19.532107    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220350    2.291159   20.671101    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490394    7.020041   19.569715    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042675    8.899759   19.575506    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329213    4.850927   19.532185    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097509    6.750096   20.452141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:56:10  -5.87   +inf  -270.004171    2             
iter:   2  21:57:16  -6.21  -4.13  -270.004160    2             
iter:   3  21:58:23  -7.00  -4.19  -270.003986    2             
iter:   4  21:59:29  -6.67  -4.97  -270.003960    2             
iter:   5  22:00:35  -7.71  -5.47  -270.003959    2             

Converged after 5 iterations.

Dipole moment: (42.836350, -3.531830, 0.077095) |e|*Ang

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

Kinetic:       -611.603261
Potential:     +457.988802
External:        +0.000000
XC:            -127.107748
Entropy (-ST):   -0.520649
Local:          +10.978573
--------------------------
Free energy:   -270.264283
Extrapolated:  -270.003959

Fermi level: -2.26146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52194    0.23279
  0   296     -2.49099    0.22712
  0   297     -2.34487    0.17430
  0   298     -2.01268    0.01918

  1   295     -2.59655    0.24153
  1   296     -2.54714    0.23642
  1   297     -2.44316    0.21505
  1   298     -2.36246    0.18325



Forces in eV/Ang:
  0 Cu    0.00283   -0.00803    0.03380
  1 Cu   -0.00101   -0.00295    0.05231
  2 Cu    0.00572   -0.00025    0.04105
  3 Cu   -0.00203   -0.00108    0.03651
  4 Cu    0.01413   -0.00352   -0.02657
  5 Cu   -0.00433    0.00521    0.01431
  6 Cu   -0.02383   -0.02526   -0.04412
  7 Cu    0.00473   -0.02503   -0.05392
  8 Cu    0.00802   -0.00570   -0.00341
  9 Cu    0.00469   -0.00331   -0.00531
 10 Cu    0.01352   -0.00229   -0.00312
 11 Cu    0.00688   -0.00236    0.00233
 12 Cu    0.04088   -0.06890    0.07966
 13 Cu    0.01702   -0.01814    0.00878
 14 Cu    0.01063   -0.00901   -0.01160
 15 Cu    0.02785   -0.01150   -0.01453
 16 Cu   -0.00437    0.00324    0.05089
 17 Cu    0.00568   -0.00238    0.04166
 18 Cu    0.00512    0.01011    0.02891
 19 Cu   -0.01281    0.00112    0.04337
 20 Cu   -0.00991   -0.05622    0.00060
 21 Cu    0.01331   -0.01546   -0.01178
 22 Cu   -0.01693    0.01309   -0.06209
 23 Cu    0.00460   -0.00580   -0.00230
 24 Cu    0.00179   -0.00903   -0.00737
 25 Cu    0.00267   -0.01870    0.01646
 26 Cu    0.00270   -0.00790   -0.00739
 27 Cu    0.00679   -0.01597   -0.00654
 28 Cu    0.00535   -0.02806   -0.01822
 29 Cu    0.01262   -0.02766   -0.00663
 30 Cu   -0.00707    0.00128    0.04946
 31 Cu    0.00320   -0.00064    0.03930
 32 Cu    0.00845   -0.00567   -0.07778
 33 Cu    0.01504   -0.02755   -0.09820
 34 Cu    0.00096   -0.00719   -0.00864
 35 Cu    0.00597   -0.00099   -0.00989
 36 Cu    0.02597   -0.00416   -0.01494
 37 Cu    0.05609   -0.05640   -0.04469
 38 Cu    0.00210    0.00346    0.04468
 39 Cu    0.00898    0.00426    0.05034
 40 Cu   -0.00439   -0.01403   -0.05783
 41 Cu    0.01482   -0.02182   -0.06870
 42 Cu    0.00612   -0.00639   -0.03163
 43 Cu    0.00197   -0.00161   -0.00214
 44 Cu    0.00720   -0.00616   -0.00780
 45 Cu    0.01277   -0.01420   -0.01050
 46 Cu    0.00943   -0.00522   -0.00900
 47 Cu    0.01189   -0.01776   -0.01291
 48 H     0.05626    0.06103    0.12242
 49 H    -0.41551    0.45972   -0.46284
 50 H     0.10024    0.07306    0.11250
 51 H    -0.01743    0.02705   -0.00177
 52 H    -0.00551    0.01410    0.00658
 53 H    -0.01198   -0.02366    0.04046
 54 H    -0.01597   -0.01487    0.01590
 55 H    -0.04370   -0.00641   -0.00599
 56 H    -0.03889   -0.01560    0.00718
 57 H     0.00965   -0.01273    0.00152
 58 H     0.00211   -0.00506    0.01056
 59 H    -0.00078   -0.00464    0.01408
 60 H    -0.00918   -0.01428   -0.00748
 61 H    -0.00108   -0.00561    0.00381
 62 H     0.01316   -0.00605    0.00532
 63 H    -0.02284    0.01950    0.00963
 64 H    -0.00100   -0.00153    0.00729
 65 H     0.00028    0.00365    0.00627
 66 O     0.08465    0.07704    0.13868
 67 O    -0.01242   -0.00002    0.00156
 68 O     0.01435   -0.01806    0.00784
 69 O    -0.05774    0.03762    0.02418
 70 O     0.00692   -0.00491    0.00043
 71 O    -0.00530   -0.01005   -0.00944
 72 O    -0.00105    0.00357    0.00660
 73 O    -0.00053   -0.00292    0.00310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158798    1.466179   14.197659    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680854   14.183952    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749166    1.465381   14.197799    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030068    3.681355   14.206736    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335609    4.347113   16.398586    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030732    2.169647   16.336787    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736371    4.410471   16.267683    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473553    2.174005   16.283590    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737376    5.915187   14.192404    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021253    8.131050   14.191599    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303639    5.887086   14.218758    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584317    8.139545   14.182633    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593024    6.628081   16.274540    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301136    8.831401   16.295301    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029144    6.613866   16.308246    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304432    1.454046   14.194520    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588566    3.686639   14.178751    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181836    4.410801   16.257316    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611827    2.159931   16.296906    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163941    5.913147   14.187298    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452706    8.133558   14.177887    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735542    8.851541   16.270588    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449773    6.633326   16.294364    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166876    8.847304   16.253485    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367085    1.835257   19.633275    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990560    2.947506   17.540766    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657350    2.516893   20.003226    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018273    4.584316   19.659882    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194714    4.432887   18.593810    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744871    3.986597   19.644426    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390923    4.926550   18.530582    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783487    1.481932   20.287951    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690413    3.061352   20.319815    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364677    6.175198   19.672329    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355256    7.074678   18.570331    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094831    6.814413   20.111713    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028904    9.006420   19.665284    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198030    8.950304   18.582247    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805517    8.467225   19.703172    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381101    9.322828   18.525065    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663283    5.876764   20.066510    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594509    7.603230   20.073541    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578862    2.699397   19.584032    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034745    4.523697   19.581907    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367584    0.384950   19.532124    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220423    2.291344   20.671075    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490390    7.020041   19.569696    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042686    8.899782   19.575472    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329236    4.850946   19.532178    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097507    6.750088   20.452135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:03:26  -6.73   +inf  -270.004010    2             
iter:   2  22:04:32  -6.54  -4.27  -270.004053    2             
iter:   3  22:05:38  -7.40  -4.37  -270.003962    2             
iter:   4  22:06:45  -7.61  -5.23  -270.003959    2             

Converged after 4 iterations.

Dipole moment: (42.835848, -3.534387, 0.077278) |e|*Ang

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

Kinetic:       -611.587516
Potential:     +457.974989
External:        +0.000000
XC:            -127.110021
Entropy (-ST):   -0.520653
Local:          +10.978915
--------------------------
Free energy:   -270.264285
Extrapolated:  -270.003959

Fermi level: -2.26148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52196    0.23279
  0   296     -2.49101    0.22712
  0   297     -2.34489    0.17431
  0   298     -2.01268    0.01918

  1   295     -2.59656    0.24153
  1   296     -2.54715    0.23642
  1   297     -2.44313    0.21504
  1   298     -2.36247    0.18325



Forces in eV/Ang:
  0 Cu    0.00279   -0.00806    0.03363
  1 Cu   -0.00100   -0.00295    0.05213
  2 Cu    0.00571   -0.00028    0.04079
  3 Cu   -0.00206   -0.00109    0.03624
  4 Cu    0.01418   -0.00364   -0.02697
  5 Cu   -0.00437    0.00522    0.01404
  6 Cu   -0.02381   -0.02537   -0.04438
  7 Cu    0.00480   -0.02500   -0.05420
  8 Cu    0.00780   -0.00579   -0.00378
  9 Cu    0.00450   -0.00357   -0.00588
 10 Cu    0.01357   -0.00233   -0.00367
 11 Cu    0.00719   -0.00264    0.00188
 12 Cu    0.04098   -0.06922    0.08006
 13 Cu    0.01747   -0.01817    0.00896
 14 Cu    0.01101   -0.00922   -0.01127
 15 Cu    0.02785   -0.01178   -0.01473
 16 Cu   -0.00435    0.00324    0.05062
 17 Cu    0.00571   -0.00238    0.04135
 18 Cu    0.00507    0.01013    0.02864
 19 Cu   -0.01282    0.00111    0.04316
 20 Cu   -0.00989   -0.05611    0.00026
 21 Cu    0.01335   -0.01547   -0.01225
 22 Cu   -0.01698    0.01310   -0.06247
 23 Cu    0.00461   -0.00569   -0.00310
 24 Cu    0.00190   -0.00874   -0.00800
 25 Cu    0.00286   -0.01876    0.01597
 26 Cu    0.00274   -0.00763   -0.00779
 27 Cu    0.00678   -0.01583   -0.00630
 28 Cu    0.00554   -0.02773   -0.01817
 29 Cu    0.01296   -0.02764   -0.00639
 30 Cu   -0.00703    0.00127    0.04931
 31 Cu    0.00322   -0.00067    0.03907
 32 Cu    0.00842   -0.00564   -0.07798
 33 Cu    0.01497   -0.02768   -0.09851
 34 Cu    0.00111   -0.00714   -0.00895
 35 Cu    0.00583   -0.00125   -0.01027
 36 Cu    0.02547   -0.00417   -0.01498
 37 Cu    0.05564   -0.05644   -0.04479
 38 Cu    0.00209    0.00349    0.04433
 39 Cu    0.00894    0.00427    0.05002
 40 Cu   -0.00441   -0.01390   -0.05818
 41 Cu    0.01482   -0.02170   -0.06916
 42 Cu    0.00612   -0.00636   -0.03212
 43 Cu    0.00176   -0.00151   -0.00265
 44 Cu    0.00704   -0.00593   -0.00841
 45 Cu    0.01281   -0.01401   -0.01044
 46 Cu    0.00914   -0.00498   -0.00882
 47 Cu    0.01161   -0.01774   -0.01311
 48 H     0.05551    0.06288    0.12243
 49 H    -0.41546    0.45980   -0.46280
 50 H     0.09933    0.07347    0.11294
 51 H    -0.01659    0.02685   -0.00175
 52 H    -0.00547    0.01415    0.00692
 53 H    -0.01176   -0.02332    0.04052
 54 H    -0.01587   -0.01471    0.01518
 55 H    -0.03968    0.00094   -0.00280
 56 H    -0.04263   -0.00912    0.00447
 57 H     0.00948   -0.01248    0.00145
 58 H     0.00201   -0.00504    0.00980
 59 H    -0.00042   -0.00474    0.01393
 60 H    -0.00902   -0.01427   -0.00752
 61 H    -0.00081   -0.00550    0.00223
 62 H     0.01247   -0.00723    0.00561
 63 H    -0.02295    0.01946    0.01011
 64 H    -0.00119   -0.00227    0.00712
 65 H     0.00039    0.00339    0.00631
 66 O     0.08711    0.07675    0.13925
 67 O    -0.01307    0.00171    0.00168
 68 O     0.01517   -0.01665    0.00796
 69 O    -0.05636    0.02687    0.02318
 70 O     0.00672   -0.00525    0.00161
 71 O    -0.00507   -0.01013   -0.00702
 72 O    -0.00095    0.00358    0.00789
 73 O    -0.00066   -0.00290    0.00352

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158799    1.466180   14.197653    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680853   14.183943    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749166    1.465381   14.197791    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030070    3.681353   14.206730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335609    4.347115   16.398584    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030723    2.169648   16.336780    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736375    4.410467   16.267679    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473556    2.174008   16.283589    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737377    5.915187   14.192401    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021256    8.131050   14.191592    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303641    5.887085   14.218751    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584321    8.139547   14.182626    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593027    6.628081   16.274539    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301136    8.831399   16.295300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029143    6.613866   16.308239    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304436    1.454048   14.194518    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588568    3.686636   14.178743    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181842    4.410801   16.257321    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611831    2.159927   16.296903    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163941    5.913145   14.187291    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452705    8.133562   14.177883    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735547    8.851537   16.270585    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449777    6.633323   16.294358    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166881    8.847301   16.253494    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367180    1.835275   19.633296    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990642    2.947539   17.540774    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657434    2.516912   20.003229    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018286    4.584368   19.659881    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194718    4.432981   18.593797    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744910    3.986591   19.644429    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390938    4.926568   18.530606    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783493    1.481907   20.287875    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690515    3.061289   20.319837    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364677    6.175185   19.672318    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355258    7.074678   18.570336    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094838    6.814412   20.111726    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028916    9.006420   19.665272    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198024    8.950298   18.582257    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805547    8.467223   19.703176    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381073    9.322860   18.525080    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663298    5.876782   20.066522    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594510    7.603272   20.073556    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578898    2.699453   19.584015    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034767    4.523544   19.581919    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367593    0.384899   19.532151    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220537    2.291599   20.671031    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490384    7.020040   19.569669    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042704    8.899820   19.575429    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329273    4.850976   19.532170    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097504    6.750077   20.452127    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:10:42  -6.81   +inf  -270.004047    2             
iter:   2  22:11:48  -6.81  -4.40  -270.003967    2             
iter:   3  22:12:54  -7.72  -4.49  -270.003960    2             

Converged after 3 iterations.

Dipole moment: (42.835083, -3.539014, 0.077574) |e|*Ang

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

Kinetic:       -611.598960
Potential:     +457.985010
External:        +0.000000
XC:            -127.109015
Entropy (-ST):   -0.520643
Local:          +10.979326
--------------------------
Free energy:   -270.264281
Extrapolated:  -270.003960

Fermi level: -2.26116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52167    0.23280
  0   296     -2.49068    0.22712
  0   297     -2.34458    0.17431
  0   298     -2.01239    0.01918

  1   295     -2.59623    0.24153
  1   296     -2.54684    0.23642
  1   297     -2.44286    0.21505
  1   298     -2.36217    0.18326



Forces in eV/Ang:
  0 Cu    0.00252   -0.00812    0.03391
  1 Cu   -0.00099   -0.00269    0.05234
  2 Cu    0.00574   -0.00043    0.04039
  3 Cu   -0.00224   -0.00087    0.03593
  4 Cu    0.01440   -0.00332   -0.02631
  5 Cu   -0.00405    0.00498    0.01470
  6 Cu   -0.02407   -0.02510   -0.04381
  7 Cu    0.00461   -0.02518   -0.05350
  8 Cu    0.00842   -0.00565   -0.00302
  9 Cu    0.00468   -0.00319   -0.00506
 10 Cu    0.01336   -0.00248   -0.00318
 11 Cu    0.00704   -0.00187    0.00213
 12 Cu    0.04139   -0.06874    0.07864
 13 Cu    0.01662   -0.01800    0.00780
 14 Cu    0.01069   -0.00905   -0.01284
 15 Cu    0.02782   -0.01166   -0.01552
 16 Cu   -0.00418    0.00310    0.05070
 17 Cu    0.00613   -0.00247    0.04098
 18 Cu    0.00472    0.01019    0.02861
 19 Cu   -0.01302    0.00105    0.04346
 20 Cu   -0.01035   -0.05632    0.00122
 21 Cu    0.01307   -0.01541   -0.01106
 22 Cu   -0.01708    0.01302   -0.06152
 23 Cu    0.00495   -0.00541   -0.00263
 24 Cu    0.00125   -0.00960   -0.00764
 25 Cu    0.00247   -0.01877    0.01666
 26 Cu    0.00272   -0.00856   -0.00724
 27 Cu    0.00669   -0.01631   -0.00791
 28 Cu    0.00531   -0.02861   -0.01953
 29 Cu    0.01307   -0.02782   -0.00824
 30 Cu   -0.00679    0.00138    0.04933
 31 Cu    0.00339   -0.00053    0.03876
 32 Cu    0.00826   -0.00566   -0.07780
 33 Cu    0.01501   -0.02738   -0.09809
 34 Cu    0.00064   -0.00698   -0.00901
 35 Cu    0.00582   -0.00043   -0.00955
 36 Cu    0.02542   -0.00416   -0.01608
 37 Cu    0.05647   -0.05567   -0.04541
 38 Cu    0.00227    0.00346    0.04380
 39 Cu    0.00872    0.00408    0.04985
 40 Cu   -0.00401   -0.01414   -0.05752
 41 Cu    0.01489   -0.02196   -0.06793
 42 Cu    0.00650   -0.00619   -0.03138
 43 Cu    0.00181   -0.00152   -0.00178
 44 Cu    0.00769   -0.00649   -0.00773
 45 Cu    0.01219   -0.01424   -0.01189
 46 Cu    0.00913   -0.00502   -0.01044
 47 Cu    0.01242   -0.01787   -0.01414
 48 H     0.05470    0.06507    0.12232
 49 H    -0.41522    0.46000   -0.46290
 50 H     0.09817    0.07410    0.11341
 51 H    -0.01613    0.02656   -0.00188
 52 H    -0.00542    0.01418    0.00664
 53 H    -0.01144   -0.02291    0.04038
 54 H    -0.01565   -0.01450    0.01379
 55 H    -0.03470    0.01020    0.00103
 56 H    -0.04743   -0.00061    0.00091
 57 H     0.00933   -0.01225    0.00119
 58 H     0.00185   -0.00501    0.00851
 59 H    -0.00065   -0.00490    0.01384
 60 H    -0.00927   -0.01420   -0.00776
 61 H    -0.00045   -0.00536   -0.00040
 62 H     0.01142   -0.00902    0.00588
 63 H    -0.02306    0.01938    0.01030
 64 H    -0.00112   -0.00254    0.00709
 65 H     0.00097    0.00229    0.00654
 66 O     0.08970    0.07591    0.14003
 67 O    -0.01473    0.00325    0.00065
 68 O     0.01581   -0.01549    0.00743
 69 O    -0.05575    0.01627    0.02140
 70 O     0.00694   -0.00549    0.00212
 71 O    -0.00540   -0.00919   -0.00539
 72 O    -0.00061    0.00330    0.00809
 73 O    -0.00097   -0.00265    0.00364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158803    1.466183   14.197647    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680853   14.183932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749164    1.465382   14.197780    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030073    3.681353   14.206722    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335610    4.347118   16.398576    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030708    2.169649   16.336766    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736379    4.410461   16.267667    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473560    2.174012   16.283585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737380    5.915188   14.192397    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021259    8.131047   14.191583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303643    5.887084   14.218743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584326    8.139546   14.182617    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593031    6.628079   16.274531    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301134    8.831393   16.295292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029144    6.613865   16.308221    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304440    1.454051   14.194515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588571    3.686635   14.178734    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181849    4.410800   16.257323    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611839    2.159926   16.296897    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163942    5.913142   14.187283    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452706    8.133566   14.177879    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735551    8.851530   16.270573    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449782    6.633318   16.294341    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166891    8.847297   16.253502    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367309    1.835316   19.633324    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990763    2.947586   17.540787    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657547    2.516941   20.003236    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018311    4.584441   19.659878    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194724    4.433117   18.593779    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744969    3.986586   19.644432    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390960    4.926596   18.530632    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783535    1.481933   20.287789    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690632    3.061252   20.319846    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364676    6.175169   19.672300    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355261    7.074679   18.570335    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094846    6.814411   20.111745    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028932    9.006422   19.665254    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198018    8.950289   18.582253    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805584    8.467210   19.703183    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381031    9.322906   18.525103    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663318    5.876804   20.066538    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594515    7.603328   20.073579    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578967    2.699527   19.583993    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034788    4.523335   19.581930    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367608    0.384832   19.532188    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220706    2.291899   20.670959    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490375    7.020038   19.569635    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042730    8.899879   19.575380    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329329    4.851019   19.532161    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097500    6.750066   20.452118    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:17:47  -6.08   +inf  -270.004005    2             
iter:   2  22:18:53  -7.26  -4.56  -270.003953    2             
iter:   3  22:19:59  -7.16  -4.78  -270.003953    2             
iter:   4  22:21:05  -7.36  -4.90  -270.003942    2             
iter:   5  22:22:12  -7.66  -5.28  -270.003939    2             

Converged after 5 iterations.

Dipole moment: (42.832895, -3.544410, 0.077547) |e|*Ang

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

Kinetic:       -611.583128
Potential:     +457.971718
External:        +0.000000
XC:            -127.111538
Entropy (-ST):   -0.520648
Local:          +10.979333
--------------------------
Free energy:   -270.264263
Extrapolated:  -270.003939

Fermi level: -2.26128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52176    0.23279
  0   296     -2.49080    0.22712
  0   297     -2.34470    0.17431
  0   298     -2.01248    0.01918

  1   295     -2.59636    0.24153
  1   296     -2.54696    0.23642
  1   297     -2.44295    0.21504
  1   298     -2.36227    0.18325



Forces in eV/Ang:
  0 Cu    0.00262   -0.00810    0.03365
  1 Cu   -0.00100   -0.00281    0.05210
  2 Cu    0.00574   -0.00035    0.04043
  3 Cu   -0.00219   -0.00097    0.03587
  4 Cu    0.01436   -0.00356   -0.02687
  5 Cu   -0.00420    0.00506    0.01420
  6 Cu   -0.02394   -0.02533   -0.04421
  7 Cu    0.00474   -0.02507   -0.05395
  8 Cu    0.00797   -0.00588   -0.00327
  9 Cu    0.00451   -0.00357   -0.00538
 10 Cu    0.01352   -0.00252   -0.00332
 11 Cu    0.00737   -0.00244    0.00214
 12 Cu    0.04128   -0.06915    0.07969
 13 Cu    0.01745   -0.01823    0.00876
 14 Cu    0.01115   -0.00922   -0.01144
 15 Cu    0.02767   -0.01202   -0.01465
 16 Cu   -0.00427    0.00314    0.05045
 17 Cu    0.00597   -0.00243    0.04096
 18 Cu    0.00486    0.01017    0.02838
 19 Cu   -0.01297    0.00107    0.04317
 20 Cu   -0.01014   -0.05612    0.00059
 21 Cu    0.01322   -0.01544   -0.01184
 22 Cu   -0.01707    0.01305   -0.06219
 23 Cu    0.00484   -0.00547   -0.00299
 24 Cu    0.00167   -0.00894   -0.00782
 25 Cu    0.00280   -0.01877    0.01642
 26 Cu    0.00272   -0.00790   -0.00729
 27 Cu    0.00667   -0.01599   -0.00681
 28 Cu    0.00566   -0.02777   -0.01837
 29 Cu    0.01322   -0.02771   -0.00673
 30 Cu   -0.00688    0.00136    0.04920
 31 Cu    0.00336   -0.00061    0.03875
 32 Cu    0.00831   -0.00563   -0.07796
 33 Cu    0.01494   -0.02764   -0.09848
 34 Cu    0.00095   -0.00706   -0.00876
 35 Cu    0.00566   -0.00100   -0.00965
 36 Cu    0.02499   -0.00431   -0.01523
 37 Cu    0.05579   -0.05625   -0.04467
 38 Cu    0.00220    0.00347    0.04383
 39 Cu    0.00881    0.00418    0.04971
 40 Cu   -0.00419   -0.01391   -0.05803
 41 Cu    0.01486   -0.02173   -0.06874
 42 Cu    0.00634   -0.00623   -0.03206
 43 Cu    0.00161   -0.00141   -0.00211
 44 Cu    0.00726   -0.00604   -0.00806
 45 Cu    0.01246   -0.01393   -0.01091
 46 Cu    0.00897   -0.00478   -0.00919
 47 Cu    0.01177   -0.01763   -0.01323
 48 H     0.05348    0.06744    0.12215
 49 H    -0.41518    0.45996   -0.46284
 50 H     0.09729    0.07425    0.11367
 51 H    -0.01522    0.02603   -0.00191
 52 H    -0.00553    0.01389    0.00699
 53 H    -0.01103   -0.02225    0.04046
 54 H    -0.01549   -0.01437    0.01264
 55 H    -0.02886    0.01938    0.00606
 56 H    -0.05299    0.00767   -0.00302
 57 H     0.00909   -0.01184    0.00121
 58 H     0.00163   -0.00495    0.00746
 59 H    -0.00020   -0.00486    0.01352
 60 H    -0.00900   -0.01403   -0.00759
 61 H    -0.00001   -0.00512   -0.00223
 62 H     0.01016   -0.01074    0.00626
 63 H    -0.02311    0.01931    0.01111
 64 H    -0.00176   -0.00394    0.00660
 65 H     0.00124    0.00179    0.00663
 66 O     0.09424    0.07208    0.13890
 67 O    -0.01583    0.00591    0.00059
 68 O     0.01768   -0.01193    0.00616
 69 O    -0.05534   -0.01523    0.02114
 70 O     0.00701   -0.00619    0.00467
 71 O    -0.00546   -0.00965   -0.00044
 72 O    -0.00185    0.00259    0.01057
 73 O    -0.00107    0.00007    0.00398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158804    1.466183   14.197647    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680853   14.183932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749164    1.465381   14.197779    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030074    3.681353   14.206721    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335610    4.347119   16.398575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030707    2.169649   16.336765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736380    4.410461   16.267667    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473560    2.174012   16.283585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737380    5.915188   14.192396    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021259    8.131047   14.191583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303643    5.887084   14.218743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584326    8.139546   14.182617    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593031    6.628079   16.274530    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301134    8.831393   16.295292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029144    6.613865   16.308220    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304440    1.454052   14.194515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588571    3.686635   14.178734    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181849    4.410800   16.257324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611839    2.159926   16.296897    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163942    5.913142   14.187283    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452706    8.133567   14.177879    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735551    8.851530   16.270573    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449782    6.633318   16.294341    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166891    8.847297   16.253502    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367315    1.835321   19.633325    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990770    2.947588   17.540788    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657552    2.516943   20.003237    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018314    4.584444   19.659878    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194724    4.433124   18.593778    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744973    3.986586   19.644432    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390962    4.926598   18.530632    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783544    1.481946   20.287790    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690632    3.061260   20.319842    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364676    6.175169   19.672299    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355261    7.074679   18.570334    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094847    6.814410   20.111746    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028933    9.006422   19.665253    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198018    8.950289   18.582250    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805585    8.467208   19.703184    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381029    9.322908   18.525105    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663319    5.876803   20.066538    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594516    7.603331   20.073581    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578976    2.699528   19.583992    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034788    4.523326   19.581930    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367610    0.384832   19.532190    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220716    2.291889   20.670954    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490374    7.020037   19.569635    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042731    8.899883   19.575381    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329331    4.851020   19.532162    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097499    6.750067   20.452118    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:49  -6.98   +inf  -270.003975    2             
iter:   2  22:26:55  -7.53  -4.73  -270.003939    2             
iter:   3  22:28:02  -8.13  -4.89  -270.003943    2             

Converged after 3 iterations.

Dipole moment: (42.832565, -3.544097, 0.077172) |e|*Ang

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

Kinetic:       -611.596856
Potential:     +457.984370
External:        +0.000000
XC:            -127.109339
Entropy (-ST):   -0.520644
Local:          +10.978204
--------------------------
Free energy:   -270.264265
Extrapolated:  -270.003943

Fermi level: -2.26122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52169    0.23279
  0   296     -2.49075    0.22712
  0   297     -2.34462    0.17430
  0   298     -2.01244    0.01918

  1   295     -2.59628    0.24153
  1   296     -2.54689    0.23642
  1   297     -2.44294    0.21506
  1   298     -2.36222    0.18326



Forces in eV/Ang:
  0 Cu    0.00313   -0.00801    0.03433
  1 Cu   -0.00096   -0.00315    0.05295
  2 Cu    0.00563   -0.00019    0.04205
  3 Cu   -0.00187   -0.00123    0.03754
  4 Cu    0.01393   -0.00354   -0.02648
  5 Cu   -0.00458    0.00539    0.01426
  6 Cu   -0.02365   -0.02531   -0.04419
  7 Cu    0.00492   -0.02493   -0.05411
  8 Cu    0.00778   -0.00568   -0.00379
  9 Cu    0.00461   -0.00320   -0.00541
 10 Cu    0.01356   -0.00206   -0.00320
 11 Cu    0.00664   -0.00256    0.00232
 12 Cu    0.04067   -0.06919    0.08000
 13 Cu    0.01750   -0.01835    0.00894
 14 Cu    0.01044   -0.00863   -0.01145
 15 Cu    0.02798   -0.01153   -0.01468
 16 Cu   -0.00449    0.00339    0.05163
 17 Cu    0.00525   -0.00231    0.04268
 18 Cu    0.00542    0.01010    0.02977
 19 Cu   -0.01256    0.00119    0.04392
 20 Cu   -0.00957   -0.05622    0.00032
 21 Cu    0.01343   -0.01551   -0.01200
 22 Cu   -0.01680    0.01318   -0.06224
 23 Cu    0.00417   -0.00611   -0.00230
 24 Cu    0.00206   -0.00870   -0.00728
 25 Cu    0.00286   -0.01865    0.01621
 26 Cu    0.00273   -0.00753   -0.00761
 27 Cu    0.00698   -0.01574   -0.00637
 28 Cu    0.00530   -0.02772   -0.01788
 29 Cu    0.01220   -0.02754   -0.00584
 30 Cu   -0.00728    0.00114    0.05015
 31 Cu    0.00299   -0.00072    0.04029
 32 Cu    0.00852   -0.00569   -0.07763
 33 Cu    0.01507   -0.02757   -0.09799
 34 Cu    0.00113   -0.00737   -0.00858
 35 Cu    0.00629   -0.00119   -0.01026
 36 Cu    0.02637   -0.00399   -0.01518
 37 Cu    0.05548   -0.05672   -0.04478
 38 Cu    0.00188    0.00354    0.04592
 39 Cu    0.00913    0.00440    0.05124
 40 Cu   -0.00468   -0.01407   -0.05778
 41 Cu    0.01477   -0.02182   -0.06895
 42 Cu    0.00587   -0.00655   -0.03141
 43 Cu    0.00222   -0.00176   -0.00244
 44 Cu    0.00689   -0.00620   -0.00797
 45 Cu    0.01301   -0.01429   -0.01012
 46 Cu    0.00971   -0.00542   -0.00839
 47 Cu    0.01166   -0.01781   -0.01275
 48 H     0.05281    0.06699    0.12184
 49 H    -0.41549    0.45970   -0.46287
 50 H     0.09720    0.07365    0.11337
 51 H    -0.01567    0.02577   -0.00191
 52 H    -0.00560    0.01311    0.00662
 53 H    -0.01131   -0.02214    0.04053
 54 H    -0.01559   -0.01453    0.01239
 55 H    -0.02897    0.01817    0.00711
 56 H    -0.05376    0.00677   -0.00296
 57 H     0.00921   -0.01191    0.00140
 58 H     0.00156   -0.00494    0.00736
 59 H    -0.00066   -0.00473    0.01354
 60 H    -0.00926   -0.01402   -0.00736
 61 H     0.00010   -0.00514   -0.00239
 62 H     0.00979   -0.01071    0.00612
 63 H    -0.02277    0.01907    0.01084
 64 H    -0.00204   -0.00403    0.00639
 65 H     0.00143    0.00122    0.00668
 66 O     0.09376    0.06761    0.13711
 67 O    -0.01569    0.00456    0.00073
 68 O     0.01881   -0.01052    0.00482
 69 O    -0.05850   -0.03143    0.02327
 70 O     0.00835   -0.00658    0.00575
 71 O    -0.00641   -0.01021    0.00028
 72 O    -0.00392    0.00132    0.01157
 73 O    -0.00100    0.00326    0.00346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158804    1.466183   14.197646    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680853   14.183931    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749164    1.465382   14.197778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030074    3.681353   14.206721    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335610    4.347119   16.398575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030706    2.169649   16.336764    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736380    4.410460   16.267666    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473560    2.174012   16.283585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737380    5.915188   14.192396    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021260    8.131047   14.191582    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303643    5.887084   14.218742    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584327    8.139547   14.182616    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593031    6.628079   16.274530    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301134    8.831392   16.295292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029144    6.613865   16.308219    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304440    1.454052   14.194515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588571    3.686634   14.178733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181850    4.410800   16.257324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611840    2.159925   16.296896    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163942    5.913141   14.187282    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452706    8.133567   14.177879    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735552    8.851529   16.270572    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449783    6.633318   16.294340    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166892    8.847296   16.253504    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367325    1.835332   19.633328    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990784    2.947594   17.540790    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657561    2.516947   20.003239    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018318    4.584451   19.659877    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194725    4.433137   18.593776    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744980    3.986587   19.644432    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390965    4.926601   18.530632    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783562    1.481970   20.287793    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690632    3.061275   20.319834    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364676    6.175168   19.672297    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355261    7.074679   18.570331    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094848    6.814410   20.111748    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028935    9.006422   19.665251    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198019    8.950289   18.582244    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805586    8.467203   19.703185    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381025    9.322912   18.525108    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663320    5.876803   20.066539    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594517    7.603335   20.073583    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578992    2.699526   19.583988    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034787    4.523308   19.581930    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367616    0.384831   19.532191    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220734    2.291860   20.670945    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490374    7.020035   19.569636    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042733    8.899889   19.575386    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329335    4.851023   19.532165    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097499    6.750073   20.452117    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:31:54  -5.93   +inf  -270.004124    2             
iter:   2  22:33:00  -6.29  -4.14  -270.004112    2             
iter:   3  22:34:06  -6.99  -4.27  -270.003961    2             
iter:   4  22:35:13  -6.85  -4.89  -270.003942    2             
iter:   5  22:36:19  -7.74  -5.40  -270.003940    2             

Converged after 5 iterations.

Dipole moment: (42.832040, -3.544861, 0.077360) |e|*Ang

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

Kinetic:       -611.579189
Potential:     +457.968951
External:        +0.000000
XC:            -127.111638
Entropy (-ST):   -0.520646
Local:          +10.978259
--------------------------
Free energy:   -270.264263
Extrapolated:  -270.003940

Fermi level: -2.26129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52177    0.23279
  0   296     -2.49081    0.22712
  0   297     -2.34471    0.17431
  0   298     -2.01250    0.01918

  1   295     -2.59637    0.24153
  1   296     -2.54697    0.23642
  1   297     -2.44298    0.21505
  1   298     -2.36229    0.18326



Forces in eV/Ang:
  0 Cu    0.00270   -0.00812    0.03396
  1 Cu   -0.00098   -0.00287    0.05249
  2 Cu    0.00570   -0.00035    0.04096
  3 Cu   -0.00214   -0.00101    0.03642
  4 Cu    0.01430   -0.00359   -0.02679
  5 Cu   -0.00431    0.00510    0.01425
  6 Cu   -0.02386   -0.02537   -0.04414
  7 Cu    0.00482   -0.02504   -0.05392
  8 Cu    0.00784   -0.00587   -0.00349
  9 Cu    0.00449   -0.00359   -0.00555
 10 Cu    0.01357   -0.00244   -0.00343
 11 Cu    0.00733   -0.00255    0.00205
 12 Cu    0.04123   -0.06919    0.07996
 13 Cu    0.01749   -0.01824    0.00896
 14 Cu    0.01106   -0.00921   -0.01132
 15 Cu    0.02768   -0.01195   -0.01451
 16 Cu   -0.00429    0.00323    0.05090
 17 Cu    0.00585   -0.00239    0.04147
 18 Cu    0.00498    0.01018    0.02888
 19 Cu   -0.01288    0.00108    0.04347
 20 Cu   -0.01000   -0.05611    0.00056
 21 Cu    0.01332   -0.01546   -0.01190
 22 Cu   -0.01705    0.01306   -0.06220
 23 Cu    0.00474   -0.00558   -0.00302
 24 Cu    0.00183   -0.00883   -0.00784
 25 Cu    0.00286   -0.01875    0.01629
 26 Cu    0.00274   -0.00775   -0.00742
 27 Cu    0.00672   -0.01591   -0.00635
 28 Cu    0.00567   -0.02779   -0.01808
 29 Cu    0.01316   -0.02767   -0.00633
 30 Cu   -0.00693    0.00126    0.04962
 31 Cu    0.00329   -0.00064    0.03931
 32 Cu    0.00834   -0.00563   -0.07781
 33 Cu    0.01491   -0.02766   -0.09836
 34 Cu    0.00105   -0.00712   -0.00880
 35 Cu    0.00572   -0.00114   -0.00983
 36 Cu    0.02518   -0.00431   -0.01496
 37 Cu    0.05575   -0.05636   -0.04466
 38 Cu    0.00215    0.00352    0.04440
 39 Cu    0.00886    0.00422    0.05020
 40 Cu   -0.00432   -0.01390   -0.05798
 41 Cu    0.01485   -0.02172   -0.06880
 42 Cu    0.00621   -0.00628   -0.03199
 43 Cu    0.00165   -0.00144   -0.00228
 44 Cu    0.00712   -0.00598   -0.00813
 45 Cu    0.01267   -0.01391   -0.01033
 46 Cu    0.00900   -0.00485   -0.00878
 47 Cu    0.01163   -0.01764   -0.01290
 48 H     0.05313    0.06670    0.12194
 49 H    -0.41545    0.45985   -0.46284
 50 H     0.09725    0.07404    0.11335
 51 H    -0.01554    0.02568   -0.00184
 52 H    -0.00553    0.01307    0.00699
 53 H    -0.01138   -0.02223    0.04053
 54 H    -0.01565   -0.01452    0.01269
 55 H    -0.02986    0.01681    0.00605
 56 H    -0.05239    0.00564   -0.00227
 57 H     0.00916   -0.01183    0.00134
 58 H     0.00164   -0.00498    0.00766
 59 H    -0.00024   -0.00477    0.01340
 60 H    -0.00901   -0.01409   -0.00747
 61 H    -0.00011   -0.00517   -0.00160
 62 H     0.01010   -0.01040    0.00606
 63 H    -0.02278    0.01902    0.01103
 64 H    -0.00200   -0.00425    0.00641
 65 H     0.00113    0.00170    0.00642
 66 O     0.09328    0.07043    0.13807
 67 O    -0.01480    0.00514    0.00136
 68 O     0.01834   -0.01133    0.00548
 69 O    -0.05686   -0.02084    0.02221
 70 O     0.00755   -0.00636    0.00522
 71 O    -0.00604   -0.01077   -0.00071
 72 O    -0.00311    0.00190    0.01108
 73 O    -0.00069    0.00165    0.00392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158804    1.466183   14.197645    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680853   14.183929    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749163    1.465382   14.197777    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030074    3.681352   14.206720    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335610    4.347119   16.398574    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030704    2.169649   16.336763    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736381    4.410459   16.267665    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473560    2.174013   16.283585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737380    5.915188   14.192395    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021260    8.131047   14.191580    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303644    5.887084   14.218741    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584328    8.139547   14.182615    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593032    6.628079   16.274529    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301134    8.831392   16.295291    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029144    6.613865   16.308218    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304441    1.454052   14.194515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588572    3.686634   14.178732    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181851    4.410800   16.257325    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611841    2.159925   16.296896    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163942    5.913141   14.187281    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452705    8.133568   14.177878    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735553    8.851528   16.270571    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449784    6.633317   16.294338    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166893    8.847296   16.253506    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367341    1.835347   19.633331    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990804    2.947602   17.540792    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657575    2.516953   20.003241    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018325    4.584461   19.659876    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194726    4.433158   18.593774    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744990    3.986588   19.644432    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390969    4.926606   18.530632    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783587    1.482005   20.287795    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690632    3.061297   20.319823    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364675    6.175166   19.672294    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355260    7.074680   18.570327    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094849    6.814409   20.111750    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028938    9.006423   19.665248    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198020    8.950288   18.582235    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805588    8.467196   19.703187    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381019    9.322919   18.525113    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663322    5.876802   20.066540    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594520    7.603341   20.073588    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579016    2.699525   19.583981    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034786    4.523280   19.581930    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367623    0.384829   19.532194    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220760    2.291819   20.670932    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490374    7.020033   19.569638    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042735    8.899898   19.575391    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329340    4.851028   19.532169    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097498    6.750080   20.452116    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:39:09  -7.34   +inf  -270.003947    2             
iter:   2  22:40:15  -7.06  -4.55  -270.003976    2             
iter:   3  22:41:22  -7.94  -4.60  -270.003940    2             

Converged after 3 iterations.

Dipole moment: (42.831467, -3.545574, 0.077578) |e|*Ang

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

Kinetic:       -611.597181
Potential:     +457.984495
External:        +0.000000
XC:            -127.109221
Entropy (-ST):   -0.520646
Local:          +10.978291
--------------------------
Free energy:   -270.264263
Extrapolated:  -270.003940

Fermi level: -2.26119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52169    0.23280
  0   296     -2.49072    0.22712
  0   297     -2.34461    0.17431
  0   298     -2.01240    0.01918

  1   295     -2.59627    0.24153
  1   296     -2.54688    0.23642
  1   297     -2.44288    0.21505
  1   298     -2.36219    0.18325



Forces in eV/Ang:
  0 Cu    0.00269   -0.00798    0.03345
  1 Cu   -0.00105   -0.00287    0.05184
  2 Cu    0.00581   -0.00022    0.04036
  3 Cu   -0.00209   -0.00103    0.03584
  4 Cu    0.01417   -0.00343   -0.02670
  5 Cu   -0.00416    0.00514    0.01421
  6 Cu   -0.02398   -0.02516   -0.04431
  7 Cu    0.00457   -0.02508   -0.05399
  8 Cu    0.00831   -0.00573   -0.00317
  9 Cu    0.00475   -0.00312   -0.00508
 10 Cu    0.01343   -0.00237   -0.00316
 11 Cu    0.00680   -0.00208    0.00226
 12 Cu    0.04107   -0.06904    0.07886
 13 Cu    0.01707   -0.01817    0.00790
 14 Cu    0.01059   -0.00874   -0.01271
 15 Cu    0.02790   -0.01167   -0.01545
 16 Cu   -0.00432    0.00312    0.05040
 17 Cu    0.00584   -0.00244    0.04106
 18 Cu    0.00494    0.01007    0.02839
 19 Cu   -0.01294    0.00110    0.04308
 20 Cu   -0.01013   -0.05632    0.00067
 21 Cu    0.01312   -0.01543   -0.01162
 22 Cu   -0.01694    0.01311   -0.06209
 23 Cu    0.00463   -0.00569   -0.00254
 24 Cu    0.00143   -0.00924   -0.00754
 25 Cu    0.00255   -0.01875    0.01643
 26 Cu    0.00274   -0.00818   -0.00726
 27 Cu    0.00687   -0.01613   -0.00772
 28 Cu    0.00528   -0.02811   -0.01907
 29 Cu    0.01259   -0.02779   -0.00754
 30 Cu   -0.00702    0.00141    0.04897
 31 Cu    0.00330   -0.00059    0.03856
 32 Cu    0.00844   -0.00566   -0.07807
 33 Cu    0.01516   -0.02745   -0.09847
 34 Cu    0.00073   -0.00717   -0.00870
 35 Cu    0.00599   -0.00063   -0.00973
 36 Cu    0.02582   -0.00404   -0.01618
 37 Cu    0.05593   -0.05611   -0.04524
 38 Cu    0.00219    0.00338    0.04396
 39 Cu    0.00893    0.00419    0.04979
 40 Cu   -0.00413   -0.01413   -0.05786
 41 Cu    0.01479   -0.02189   -0.06854
 42 Cu    0.00631   -0.00631   -0.03162
 43 Cu    0.00207   -0.00164   -0.00197
 44 Cu    0.00750   -0.00640   -0.00785
 45 Cu    0.01245   -0.01428   -0.01163
 46 Cu    0.00944   -0.00523   -0.00991
 47 Cu    0.01217   -0.01780   -0.01384
 48 H     0.05356    0.06608    0.12197
 49 H    -0.41537    0.45985   -0.46296
 50 H     0.09760    0.07371    0.11323
 51 H    -0.01615    0.02569   -0.00187
 52 H    -0.00556    0.01311    0.00637
 53 H    -0.01131   -0.02234    0.04054
 54 H    -0.01558   -0.01452    0.01260
 55 H    -0.03075    0.01446    0.00521
 56 H    -0.05144    0.00375   -0.00165
 57 H     0.00931   -0.01202    0.00140
 58 H     0.00162   -0.00497    0.00757
 59 H    -0.00070   -0.00468    0.01358
 60 H    -0.00943   -0.01399   -0.00734
 61 H    -0.00007   -0.00515   -0.00162
 62 H     0.01012   -0.01035    0.00606
 63 H    -0.02276    0.01913    0.01068
 64 H    -0.00176   -0.00349    0.00668
 65 H     0.00133    0.00142    0.00662
 66 O     0.09368    0.06949    0.13845
 67 O    -0.01564    0.00500    0.00115
 68 O     0.01840   -0.01113    0.00537
 69 O    -0.05737   -0.02348    0.02229
 70 O     0.00819   -0.00642    0.00563
 71 O    -0.00652   -0.01018   -0.00038
 72 O    -0.00309    0.00162    0.01140
 73 O    -0.00102    0.00202    0.00372

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158805    1.466184   14.197644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680853   14.183927    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749163    1.465382   14.197775    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030075    3.681352   14.206718    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335611    4.347119   16.398573    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030701    2.169649   16.336760    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736382    4.410458   16.267663    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473561    2.174013   16.283584    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737380    5.915188   14.192395    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021261    8.131047   14.191579    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303644    5.887084   14.218739    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584329    8.139547   14.182614    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593033    6.628079   16.274528    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301133    8.831391   16.295290    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029144    6.613864   16.308215    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304442    1.454053   14.194514    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588572    3.686633   14.178730    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181853    4.410800   16.257326    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611842    2.159924   16.296895    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163942    5.913140   14.187280    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452705    8.133569   14.177878    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735554    8.851527   16.270569    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449785    6.633316   16.294335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166895    8.847295   16.253508    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367363    1.835366   19.633336    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990831    2.947613   17.540794    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657594    2.516960   20.003245    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018334    4.584475   19.659876    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194727    4.433185   18.593771    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745004    3.986589   19.644433    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390975    4.926613   18.530632    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783620    1.482049   20.287798    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690635    3.061325   20.319808    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364674    6.175164   19.672290    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355260    7.074680   18.570321    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094851    6.814409   20.111753    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028942    9.006424   19.665245    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198020    8.950287   18.582224    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805591    8.467186   19.703190    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381010    9.322928   18.525119    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663325    5.876802   20.066542    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594523    7.603349   20.073594    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579049    2.699523   19.583973    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034785    4.523242   19.581931    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367634    0.384827   19.532198    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220796    2.291763   20.670914    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490374    7.020030   19.569640    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042738    8.899910   19.575399    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329347    4.851034   19.532176    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097497    6.750090   20.452115    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:14  -6.96   +inf  -270.003945    2             
iter:   2  22:46:20  -7.84  -4.81  -270.003933    2             
iter:   3  22:47:26  -8.10  -4.96  -270.003941    2             

Converged after 3 iterations.

Dipole moment: (42.830015, -3.546122, 0.076857) |e|*Ang

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

Kinetic:       -611.577108
Potential:     +457.967293
External:        +0.000000
XC:            -127.112161
Entropy (-ST):   -0.520644
Local:          +10.978358
--------------------------
Free energy:   -270.264263
Extrapolated:  -270.003941

Fermi level: -2.26143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52189    0.23279
  0   296     -2.49095    0.22712
  0   297     -2.34484    0.17430
  0   298     -2.01264    0.01918

  1   295     -2.59652    0.24153
  1   296     -2.54712    0.23642
  1   297     -2.44316    0.21506
  1   298     -2.36244    0.18326



Forces in eV/Ang:
  0 Cu    0.00298   -0.00828    0.03486
  1 Cu   -0.00081   -0.00299    0.05362
  2 Cu    0.00545   -0.00051    0.04221
  3 Cu   -0.00209   -0.00109    0.03767
  4 Cu    0.01434   -0.00374   -0.02689
  5 Cu   -0.00466    0.00524    0.01419
  6 Cu   -0.02361   -0.02562   -0.04408
  7 Cu    0.00531   -0.02494   -0.05403
  8 Cu    0.00727   -0.00595   -0.00390
  9 Cu    0.00420   -0.00399   -0.00594
 10 Cu    0.01369   -0.00234   -0.00364
 11 Cu    0.00763   -0.00313    0.00184
 12 Cu    0.04115   -0.06923    0.08141
 13 Cu    0.01792   -0.01849    0.01045
 14 Cu    0.01132   -0.00948   -0.00942
 15 Cu    0.02751   -0.01207   -0.01304
 16 Cu   -0.00434    0.00346    0.05192
 17 Cu    0.00552   -0.00226    0.04251
 18 Cu    0.00526    0.01033    0.02991
 19 Cu   -0.01256    0.00117    0.04424
 20 Cu   -0.00960   -0.05585    0.00012
 21 Cu    0.01363   -0.01556   -0.01245
 22 Cu   -0.01708    0.01305   -0.06248
 23 Cu    0.00464   -0.00572   -0.00327
 24 Cu    0.00246   -0.00829   -0.00793
 25 Cu    0.00325   -0.01863    0.01594
 26 Cu    0.00268   -0.00720   -0.00755
 27 Cu    0.00660   -0.01555   -0.00455
 28 Cu    0.00596   -0.02732   -0.01649
 29 Cu    0.01346   -0.02738   -0.00434
 30 Cu   -0.00696    0.00101    0.05075
 31 Cu    0.00306   -0.00075    0.04073
 32 Cu    0.00821   -0.00563   -0.07756
 33 Cu    0.01462   -0.02788   -0.09813
 34 Cu    0.00150   -0.00719   -0.00888
 35 Cu    0.00572   -0.00176   -0.01016
 36 Cu    0.02490   -0.00452   -0.01345
 37 Cu    0.05553   -0.05693   -0.04381
 38 Cu    0.00189    0.00374    0.04566
 39 Cu    0.00886    0.00435    0.05113
 40 Cu   -0.00479   -0.01368   -0.05814
 41 Cu    0.01493   -0.02156   -0.06925
 42 Cu    0.00596   -0.00641   -0.03225
 43 Cu    0.00136   -0.00138   -0.00266
 44 Cu    0.00654   -0.00557   -0.00837
 45 Cu    0.01299   -0.01368   -0.00841
 46 Cu    0.00879   -0.00465   -0.00703
 47 Cu    0.01102   -0.01749   -0.01144
 48 H     0.05392    0.06549    0.12206
 49 H    -0.41542    0.45985   -0.46267
 50 H     0.09807    0.07386    0.11296
 51 H    -0.01573    0.02552   -0.00177
 52 H    -0.00554    0.01304    0.00713
 53 H    -0.01135   -0.02234    0.04061
 54 H    -0.01568   -0.01453    0.01320
 55 H    -0.03217    0.01171    0.00381
 56 H    -0.04954    0.00146   -0.00056
 57 H     0.00914   -0.01179    0.00141
 58 H     0.00170   -0.00499    0.00832
 59 H     0.00012   -0.00462    0.01326
 60 H    -0.00883   -0.01405   -0.00737
 61 H    -0.00028   -0.00522   -0.00007
 62 H     0.01054   -0.00978    0.00596
 63 H    -0.02279    0.01908    0.01119
 64 H    -0.00196   -0.00407    0.00653
 65 H     0.00077    0.00245    0.00613
 66 O     0.09233    0.07161    0.13770
 67 O    -0.01387    0.00560    0.00168
 68 O     0.01814   -0.01146    0.00508
 69 O    -0.05663   -0.01539    0.02258
 70 O     0.00708   -0.00630    0.00473
 71 O    -0.00563   -0.01154   -0.00174
 72 O    -0.00323    0.00198    0.01069
 73 O    -0.00063    0.00087    0.00401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158805    1.466184   14.197642    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680852   14.183925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749163    1.465382   14.197772    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030076    3.681351   14.206716    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335611    4.347120   16.398573    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030697    2.169649   16.336757    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736384    4.410457   16.267662    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473562    2.174014   16.283585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737381    5.915188   14.192393    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021263    8.131047   14.191576    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303645    5.887084   14.218737    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584330    8.139548   14.182612    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593034    6.628079   16.274528    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301134    8.831390   16.295291    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029144    6.613864   16.308213    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304444    1.454053   14.194514    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588573    3.686632   14.178727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181854    4.410799   16.257328    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611844    2.159923   16.296894    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163942    5.913140   14.187278    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452705    8.133570   14.177877    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735555    8.851526   16.270569    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449786    6.633315   16.294333    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166897    8.847294   16.253512    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367391    1.835390   19.633342    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990865    2.947627   17.540798    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657620    2.516970   20.003248    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018345    4.584491   19.659875    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194728    4.433219   18.593767    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745022    3.986591   19.644434    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390982    4.926621   18.530633    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783660    1.482101   20.287800    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690640    3.061355   20.319792    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364673    6.175162   19.672285    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355260    7.074680   18.570315    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094854    6.814408   20.111757    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028947    9.006425   19.665240    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198021    8.950286   18.582211    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805594    8.467175   19.703193    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381000    9.322939   18.525127    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663328    5.876801   20.066544    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594526    7.603360   20.073601    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579089    2.699523   19.583963    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034785    4.523195   19.581932    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367648    0.384825   19.532202    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220841    2.291699   20.670893    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490374    7.020026   19.569642    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042743    8.899924   19.575407    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329356    4.851041   19.532183    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097496    6.750103   20.452114    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:51:23  -5.81   +inf  -270.004521    2             
iter:   2  22:52:29  -5.66  -3.85  -270.004472    2             
iter:   3  22:53:35  -6.49  -3.93  -270.003956    2             
iter:   4  22:54:42  -6.81  -4.77  -270.003929    2             
iter:   5  22:55:48  -7.77  -5.26  -270.003937    2             

Converged after 5 iterations.

Dipole moment: (42.828984, -3.547350, 0.077161) |e|*Ang

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

Kinetic:       -611.605521
Potential:     +457.991919
External:        +0.000000
XC:            -127.108377
Entropy (-ST):   -0.520645
Local:          +10.978365
--------------------------
Free energy:   -270.264260
Extrapolated:  -270.003937

Fermi level: -2.26124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52171    0.23279
  0   296     -2.49076    0.22712
  0   297     -2.34464    0.17430
  0   298     -2.01245    0.01918

  1   295     -2.59632    0.24153
  1   296     -2.54692    0.23642
  1   297     -2.44298    0.21506
  1   298     -2.36225    0.18326



Forces in eV/Ang:
  0 Cu    0.00302   -0.00813    0.03433
  1 Cu   -0.00083   -0.00299    0.05301
  2 Cu    0.00548   -0.00037    0.04156
  3 Cu   -0.00205   -0.00107    0.03714
  4 Cu    0.01417   -0.00339   -0.02642
  5 Cu   -0.00445    0.00527    0.01445
  6 Cu   -0.02379   -0.02528   -0.04409
  7 Cu    0.00501   -0.02500   -0.05393
  8 Cu    0.00800   -0.00570   -0.00313
  9 Cu    0.00459   -0.00320   -0.00490
 10 Cu    0.01340   -0.00219   -0.00277
 11 Cu    0.00676   -0.00236    0.00254
 12 Cu    0.04088   -0.06893    0.08000
 13 Cu    0.01715   -0.01832    0.00920
 14 Cu    0.01055   -0.00876   -0.01123
 15 Cu    0.02784   -0.01165   -0.01428
 16 Cu   -0.00432    0.00335    0.05146
 17 Cu    0.00549   -0.00232    0.04209
 18 Cu    0.00524    0.01020    0.02958
 19 Cu   -0.01257    0.00116    0.04388
 20 Cu   -0.00980   -0.05620    0.00048
 21 Cu    0.01332   -0.01551   -0.01174
 22 Cu   -0.01692    0.01310   -0.06202
 23 Cu    0.00432   -0.00594   -0.00212
 24 Cu    0.00179   -0.00899   -0.00704
 25 Cu    0.00279   -0.01866    0.01668
 26 Cu    0.00279   -0.00789   -0.00692
 27 Cu    0.00697   -0.01583   -0.00615
 28 Cu    0.00542   -0.02790   -0.01760
 29 Cu    0.01248   -0.02762   -0.00587
 30 Cu   -0.00702    0.00114    0.05003
 31 Cu    0.00305   -0.00069    0.03995
 32 Cu    0.00830   -0.00566   -0.07772
 33 Cu    0.01497   -0.02747   -0.09794
 34 Cu    0.00103   -0.00721   -0.00841
 35 Cu    0.00621   -0.00097   -0.00964
 36 Cu    0.02605   -0.00407   -0.01494
 37 Cu    0.05591   -0.05658   -0.04458
 38 Cu    0.00192    0.00360    0.04528
 39 Cu    0.00889    0.00428    0.05085
 40 Cu   -0.00455   -0.01411   -0.05770
 41 Cu    0.01487   -0.02192   -0.06858
 42 Cu    0.00610   -0.00646   -0.03135
 43 Cu    0.00212   -0.00170   -0.00178
 44 Cu    0.00708   -0.00631   -0.00738
 45 Cu    0.01266   -0.01424   -0.00984
 46 Cu    0.00945   -0.00520   -0.00844
 47 Cu    0.01184   -0.01781   -0.01252
 48 H     0.05447    0.06443    0.12209
 49 H    -0.41536    0.45985   -0.46284
 50 H     0.09840    0.07367    0.11275
 51 H    -0.01674    0.02547   -0.00181
 52 H    -0.00552    0.01292    0.00620
 53 H    -0.01134   -0.02246    0.04057
 54 H    -0.01559   -0.01451    0.01313
 55 H    -0.03390    0.00821    0.00224
 56 H    -0.04770   -0.00129    0.00069
 57 H     0.00941   -0.01211    0.00143
 58 H     0.00168   -0.00497    0.00819
 59 H    -0.00066   -0.00458    0.01348
 60 H    -0.00951   -0.01400   -0.00733
 61 H    -0.00027   -0.00526   -0.00012
 62 H     0.01063   -0.00964    0.00589
 63 H    -0.02273    0.01908    0.01062
 64 H    -0.00151   -0.00294    0.00696
 65 H     0.00104    0.00188    0.00628
 66 O     0.09148    0.07175    0.13849
 67 O    -0.01457    0.00530    0.00104
 68 O     0.01776   -0.01217    0.00514
 69 O    -0.05751   -0.00893    0.02278
 70 O     0.00790   -0.00614    0.00420
 71 O    -0.00618   -0.01073   -0.00314
 72 O    -0.00289    0.00194    0.01028
 73 O    -0.00102    0.00049    0.00354

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158806    1.466185   14.197640    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680852   14.183922    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749162    1.465382   14.197769    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030077    3.681350   14.206714    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335612    4.347121   16.398572    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030693    2.169648   16.336755    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736385    4.410455   16.267660    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473563    2.174015   16.283586    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737381    5.915188   14.192392    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021264    8.131046   14.191574    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303646    5.887084   14.218734    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584332    8.139548   14.182610    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593036    6.628079   16.274527    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301133    8.831389   16.295291    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029144    6.613864   16.308211    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304446    1.454054   14.194513    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588574    3.686631   14.178725    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181856    4.410799   16.257331    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611846    2.159921   16.296894    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163943    5.913139   14.187276    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452704    8.133572   14.177876    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735557    8.851524   16.270568    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449788    6.633314   16.294331    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166900    8.847293   16.253518    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367428    1.835417   19.633350    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990908    2.947644   17.540802    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657652    2.516982   20.003252    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018357    4.584512   19.659874    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194731    4.433261   18.593761    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745043    3.986592   19.644435    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390991    4.926631   18.530634    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783705    1.482157   20.287799    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690651    3.061387   20.319774    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364672    6.175158   19.672279    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355259    7.074681   18.570308    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094857    6.814407   20.111761    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028953    9.006426   19.665234    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198022    8.950285   18.582196    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805599    8.467162   19.703197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380987    9.322953   18.525136    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663332    5.876801   20.066547    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594530    7.603374   20.073609    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579136    2.699524   19.583950    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034785    4.523136   19.581934    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367664    0.384821   19.532207    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220897    2.291632   20.670866    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490373    7.020021   19.569644    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042748    8.899942   19.575415    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329367    4.851050   19.532192    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097494    6.750117   20.452112    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:33  -6.03   +inf  -270.004328    2             
iter:   2  22:58:39  -5.78  -3.90  -270.004342    2             
iter:   3  22:59:46  -6.62  -4.00  -270.003942    2             
iter:   4  23:00:52  -7.27  -4.99  -270.003930    2             
iter:   5  23:01:58  -8.09  -5.28  -270.003932    2             

Converged after 5 iterations.

Dipole moment: (42.827410, -3.548616, 0.077284) |e|*Ang

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

Kinetic:       -611.578728
Potential:     +457.968231
External:        +0.000000
XC:            -127.111549
Entropy (-ST):   -0.520644
Local:          +10.978436
--------------------------
Free energy:   -270.264255
Extrapolated:  -270.003932

Fermi level: -2.26126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52175    0.23279
  0   296     -2.49079    0.22712
  0   297     -2.34468    0.17431
  0   298     -2.01247    0.01918

  1   295     -2.59634    0.24153
  1   296     -2.54695    0.23642
  1   297     -2.44297    0.21505
  1   298     -2.36227    0.18326



Forces in eV/Ang:
  0 Cu    0.00276   -0.00814    0.03426
  1 Cu   -0.00094   -0.00289    0.05284
  2 Cu    0.00566   -0.00037    0.04133
  3 Cu   -0.00213   -0.00103    0.03679
  4 Cu    0.01430   -0.00361   -0.02672
  5 Cu   -0.00438    0.00513    0.01432
  6 Cu   -0.02381   -0.02539   -0.04405
  7 Cu    0.00491   -0.02503   -0.05383
  8 Cu    0.00778   -0.00591   -0.00346
  9 Cu    0.00448   -0.00361   -0.00546
 10 Cu    0.01359   -0.00243   -0.00338
 11 Cu    0.00736   -0.00259    0.00208
 12 Cu    0.04125   -0.06918    0.08007
 13 Cu    0.01758   -0.01830    0.00899
 14 Cu    0.01107   -0.00915   -0.01113
 15 Cu    0.02764   -0.01195   -0.01437
 16 Cu   -0.00430    0.00326    0.05120
 17 Cu    0.00579   -0.00239    0.04182
 18 Cu    0.00503    0.01021    0.02919
 19 Cu   -0.01283    0.00110    0.04379
 20 Cu   -0.00992   -0.05609    0.00056
 21 Cu    0.01339   -0.01547   -0.01189
 22 Cu   -0.01706    0.01308   -0.06218
 23 Cu    0.00476   -0.00562   -0.00300
 24 Cu    0.00192   -0.00875   -0.00778
 25 Cu    0.00289   -0.01871    0.01626
 26 Cu    0.00269   -0.00768   -0.00735
 27 Cu    0.00669   -0.01590   -0.00623
 28 Cu    0.00570   -0.02772   -0.01798
 29 Cu    0.01319   -0.02766   -0.00609
 30 Cu   -0.00694    0.00125    0.04993
 31 Cu    0.00324   -0.00065    0.03967
 32 Cu    0.00832   -0.00565   -0.07766
 33 Cu    0.01486   -0.02769   -0.09824
 34 Cu    0.00109   -0.00716   -0.00876
 35 Cu    0.00571   -0.00118   -0.00982
 36 Cu    0.02510   -0.00433   -0.01483
 37 Cu    0.05567   -0.05641   -0.04463
 38 Cu    0.00210    0.00356    0.04479
 39 Cu    0.00887    0.00424    0.05051
 40 Cu   -0.00440   -0.01388   -0.05791
 41 Cu    0.01485   -0.02171   -0.06876
 42 Cu    0.00617   -0.00630   -0.03193
 43 Cu    0.00160   -0.00145   -0.00228
 44 Cu    0.00705   -0.00595   -0.00814
 45 Cu    0.01267   -0.01391   -0.01019
 46 Cu    0.00900   -0.00488   -0.00858
 47 Cu    0.01154   -0.01764   -0.01286
 48 H     0.05498    0.06366    0.12220
 49 H    -0.41532    0.45992   -0.46283
 50 H     0.09894    0.07364    0.11249
 51 H    -0.01668    0.02528   -0.00172
 52 H    -0.00552    0.01283    0.00652
 53 H    -0.01135   -0.02254    0.04062
 54 H    -0.01565   -0.01454    0.01352
 55 H    -0.03550    0.00479    0.00069
 56 H    -0.04562   -0.00410    0.00194
 57 H     0.00935   -0.01204    0.00149
 58 H     0.00174   -0.00502    0.00871
 59 H    -0.00018   -0.00449    0.01332
 60 H    -0.00923   -0.01399   -0.00726
 61 H    -0.00043   -0.00529    0.00109
 62 H     0.01102   -0.00909    0.00583
 63 H    -0.02272    0.01912    0.01076
 64 H    -0.00156   -0.00308    0.00700
 65 H     0.00064    0.00262    0.00597
 66 O     0.09072    0.07317    0.13884
 67 O    -0.01362    0.00598    0.00198
 68 O     0.01749   -0.01230    0.00567
 69 O    -0.05703   -0.00276    0.02305
 70 O     0.00725   -0.00612    0.00445
 71 O    -0.00566   -0.01153   -0.00322
 72 O    -0.00294    0.00214    0.01037
 73 O    -0.00081   -0.00039    0.00394

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158807    1.466185   14.197638    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448113    3.680852   14.183918    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749161    1.465382   14.197765    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030078    3.681349   14.206711    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335612    4.347122   16.398571    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030687    2.169648   16.336751    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736387    4.410452   16.267659    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473564    2.174015   16.283588    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737382    5.915188   14.192391    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021266    8.131046   14.191571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303648    5.887084   14.218731    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584334    8.139549   14.182607    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593037    6.628079   16.274527    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301133    8.831387   16.295292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029145    6.613864   16.308209    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304448    1.454055   14.194513    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588576    3.686630   14.178722    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181859    4.410798   16.257335    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611849    2.159920   16.296893    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163943    5.913137   14.187273    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452703    8.133574   14.177875    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735559    8.851521   16.270568    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449789    6.633313   16.294329    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166902    8.847291   16.253524    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367474    1.835447   19.633360    ( 0.0000,  0.0000,  0.0000)
  49 H      6.990960    2.947665   17.540808    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657692    2.516996   20.003256    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018371    4.584537   19.659873    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194733    4.433312   18.593755    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745070    3.986594   19.644436    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391002    4.926644   18.530636    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783756    1.482214   20.287793    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690670    3.061417   20.319756    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364671    6.175154   19.672272    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355259    7.074682   18.570300    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094861    6.814406   20.111767    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028960    9.006428   19.665228    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198023    8.950283   18.582182    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805606    8.467146   19.703201    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380972    9.322969   18.525148    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663338    5.876802   20.066551    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594534    7.603392   20.073619    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579191    2.699528   19.583936    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034787    4.523065   19.581937    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367683    0.384815   19.532214    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220965    2.291570   20.670834    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490372    7.020015   19.569645    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042756    8.899962   19.575422    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329381    4.851062   19.532201    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097492    6.750131   20.452110    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:44  -6.66   +inf  -270.004016    2             
iter:   2  23:04:50  -6.29  -4.17  -270.004070    2             
iter:   3  23:05:56  -7.20  -4.23  -270.003925    2             
iter:   4  23:07:02  -7.95  -5.35  -270.003923    2             

Converged after 4 iterations.

Dipole moment: (42.825708, -3.550166, 0.077565) |e|*Ang

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

Kinetic:       -611.599013
Potential:     +457.985944
External:        +0.000000
XC:            -127.109006
Entropy (-ST):   -0.520651
Local:          +10.978478
--------------------------
Free energy:   -270.264248
Extrapolated:  -270.003923

Fermi level: -2.26124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52173    0.23279
  0   296     -2.49076    0.22712
  0   297     -2.34465    0.17431
  0   298     -2.01243    0.01917

  1   295     -2.59632    0.24153
  1   296     -2.54692    0.23642
  1   297     -2.44290    0.21504
  1   298     -2.36223    0.18325



Forces in eV/Ang:
  0 Cu    0.00291   -0.00812    0.03362
  1 Cu   -0.00081   -0.00294    0.05219
  2 Cu    0.00550   -0.00037    0.04071
  3 Cu   -0.00214   -0.00106    0.03623
  4 Cu    0.01425   -0.00346   -0.02695
  5 Cu   -0.00442    0.00518    0.01399
  6 Cu   -0.02379   -0.02530   -0.04457
  7 Cu    0.00498   -0.02503   -0.05432
  8 Cu    0.00793   -0.00577   -0.00340
  9 Cu    0.00451   -0.00333   -0.00535
 10 Cu    0.01350   -0.00231   -0.00325
 11 Cu    0.00702   -0.00239    0.00211
 12 Cu    0.04116   -0.06922    0.07969
 13 Cu    0.01733   -0.01834    0.00865
 14 Cu    0.01071   -0.00890   -0.01175
 15 Cu    0.02779   -0.01184   -0.01483
 16 Cu   -0.00426    0.00329    0.05065
 17 Cu    0.00562   -0.00236    0.04127
 18 Cu    0.00513    0.01019    0.02865
 19 Cu   -0.01264    0.00114    0.04314
 20 Cu   -0.00986   -0.05617    0.00014
 21 Cu    0.01339   -0.01547   -0.01220
 22 Cu   -0.01699    0.01310   -0.06252
 23 Cu    0.00453   -0.00573   -0.00279
 24 Cu    0.00177   -0.00894   -0.00764
 25 Cu    0.00282   -0.01872    0.01626
 26 Cu    0.00273   -0.00784   -0.00741
 27 Cu    0.00685   -0.01587   -0.00675
 28 Cu    0.00552   -0.02788   -0.01830
 29 Cu    0.01280   -0.02768   -0.00650
 30 Cu   -0.00693    0.00120    0.04928
 31 Cu    0.00312   -0.00067    0.03906
 32 Cu    0.00830   -0.00565   -0.07822
 33 Cu    0.01490   -0.02755   -0.09858
 34 Cu    0.00101   -0.00721   -0.00885
 35 Cu    0.00600   -0.00094   -0.01000
 36 Cu    0.02561   -0.00418   -0.01538
 37 Cu    0.05575   -0.05633   -0.04484
 38 Cu    0.00196    0.00355    0.04431
 39 Cu    0.00884    0.00424    0.04998
 40 Cu   -0.00451   -0.01403   -0.05822
 41 Cu    0.01489   -0.02182   -0.06909
 42 Cu    0.00611   -0.00638   -0.03198
 43 Cu    0.00188   -0.00158   -0.00222
 44 Cu    0.00715   -0.00624   -0.00797
 45 Cu    0.01261   -0.01409   -0.01054
 46 Cu    0.00923   -0.00509   -0.00899
 47 Cu    0.01178   -0.01772   -0.01322
 48 H     0.05553    0.06275    0.12228
 49 H    -0.41526    0.45994   -0.46285
 50 H     0.09934    0.07356    0.11226
 51 H    -0.01730    0.02514   -0.00169
 52 H    -0.00549    0.01272    0.00605
 53 H    -0.01136   -0.02266    0.04064
 54 H    -0.01560   -0.01452    0.01366
 55 H    -0.03709    0.00141   -0.00089
 56 H    -0.04367   -0.00674    0.00314
 57 H     0.00950   -0.01222    0.00153
 58 H     0.00175   -0.00501    0.00884
 59 H    -0.00053   -0.00444    0.01341
 60 H    -0.00958   -0.01396   -0.00722
 61 H    -0.00046   -0.00533    0.00146
 62 H     0.01125   -0.00879    0.00575
 63 H    -0.02269    0.01913    0.01042
 64 H    -0.00125   -0.00236    0.00734
 65 H     0.00069    0.00247    0.00596
 66 O     0.08993    0.07397    0.13955
 67 O    -0.01371    0.00609    0.00193
 68 O     0.01713   -0.01292    0.00585
 69 O    -0.05723    0.00392    0.02308
 70 O     0.00756   -0.00598    0.00408
 71 O    -0.00589   -0.01133   -0.00432
 72 O    -0.00267    0.00218    0.01007
 73 O    -0.00099   -0.00114    0.00374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158808    1.466186   14.197635    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448113    3.680851   14.183913    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749160    1.465383   14.197760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030080    3.681348   14.206707    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335614    4.347123   16.398570    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030680    2.169647   16.336746    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736390    4.410450   16.267656    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473565    2.174017   16.283589    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737382    5.915188   14.192389    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021269    8.131046   14.191566    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303650    5.887084   14.218727    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584337    8.139550   14.182604    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593040    6.628078   16.274526    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301133    8.831385   16.295292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029145    6.613864   16.308205    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304451    1.454057   14.194512    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588577    3.686628   14.178717    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181862    4.410797   16.257339    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611852    2.159918   16.296892    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163943    5.913136   14.187270    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452702    8.133576   14.177874    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735562    8.851518   16.270566    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449792    6.633311   16.294324    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166906    8.847289   16.253532    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367536    1.835482   19.633373    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991029    2.947693   17.540815    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657747    2.517014   20.003260    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018388    4.584569   19.659871    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194737    4.433378   18.593745    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745104    3.986596   19.644438    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391016    4.926661   18.530640    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783814    1.482275   20.287778    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690705    3.061444   20.319738    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364670    6.175149   19.672263    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355259    7.074682   18.570291    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094866    6.814405   20.111774    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028969    9.006430   19.665219    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198024    8.950281   18.582166    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805616    8.467128   19.703207    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380952    9.322991   18.525162    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663347    5.876805   20.066558    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594540    7.603417   20.073632    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579258    2.699538   19.583919    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034791    4.522974   19.581942    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367706    0.384806   19.532223    ( 0.0000,  0.0000,  0.0000)
  69 O      5.221054    2.291515   20.670793    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490371    7.020008   19.569646    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042766    8.899988   19.575427    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329399    4.851078   19.532213    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097489    6.750148   20.452107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:09:48  -6.94   +inf  -270.004002    2             
iter:   2  23:10:55  -6.77  -4.44  -270.003926    2             
iter:   3  23:12:01  -7.77  -4.46  -270.003918    2             

Converged after 3 iterations.

Dipole moment: (42.823761, -3.552186, 0.077795) |e|*Ang

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

Kinetic:       -611.569247
Potential:     +457.959387
External:        +0.000000
XC:            -127.112362
Entropy (-ST):   -0.520645
Local:          +10.978626
--------------------------
Free energy:   -270.264240
Extrapolated:  -270.003918

Fermi level: -2.26114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52165    0.23280
  0   296     -2.49068    0.22712
  0   297     -2.34458    0.17432
  0   298     -2.01235    0.01918

  1   295     -2.59622    0.24153
  1   296     -2.54683    0.23642
  1   297     -2.44280    0.21504
  1   298     -2.36214    0.18326



Forces in eV/Ang:
  0 Cu    0.00228   -0.00790    0.03351
  1 Cu   -0.00150   -0.00278    0.05181
  2 Cu    0.00634   -0.00011    0.04031
  3 Cu   -0.00197   -0.00101    0.03561
  4 Cu    0.01418   -0.00368   -0.02694
  5 Cu   -0.00392    0.00506    0.01411
  6 Cu   -0.02419   -0.02532   -0.04403
  7 Cu    0.00418   -0.02504   -0.05377
  8 Cu    0.00819   -0.00595   -0.00351
  9 Cu    0.00478   -0.00353   -0.00560
 10 Cu    0.01361   -0.00260   -0.00364
 11 Cu    0.00723   -0.00229    0.00198
 12 Cu    0.04146   -0.06934    0.07905
 13 Cu    0.01747   -0.01815    0.00773
 14 Cu    0.01115   -0.00911   -0.01260
 15 Cu    0.02778   -0.01200   -0.01556
 16 Cu   -0.00447    0.00295    0.05028
 17 Cu    0.00623   -0.00249    0.04091
 18 Cu    0.00463    0.00995    0.02819
 19 Cu   -0.01350    0.00104    0.04312
 20 Cu   -0.01043   -0.05617    0.00104
 21 Cu    0.01288   -0.01544   -0.01163
 22 Cu   -0.01696    0.01300   -0.06196
 23 Cu    0.00501   -0.00540   -0.00334
 24 Cu    0.00138   -0.00901   -0.00809
 25 Cu    0.00250   -0.01881    0.01630
 26 Cu    0.00265   -0.00795   -0.00752
 27 Cu    0.00653   -0.01618   -0.00764
 28 Cu    0.00551   -0.02792   -0.01938
 29 Cu    0.01327   -0.02791   -0.00770
 30 Cu   -0.00715    0.00159    0.04903
 31 Cu    0.00364   -0.00054    0.03845
 32 Cu    0.00860   -0.00557   -0.07771
 33 Cu    0.01537   -0.02774   -0.09859
 34 Cu    0.00063   -0.00711   -0.00899
 35 Cu    0.00552   -0.00082   -0.00977
 36 Cu    0.02486   -0.00438   -0.01593
 37 Cu    0.05560   -0.05581   -0.04523
 38 Cu    0.00266    0.00322    0.04362
 39 Cu    0.00909    0.00419    0.04966
 40 Cu   -0.00367   -0.01385   -0.05786
 41 Cu    0.01464   -0.02163   -0.06856
 42 Cu    0.00657   -0.00621   -0.03211
 43 Cu    0.00173   -0.00137   -0.00238
 44 Cu    0.00762   -0.00612   -0.00854
 45 Cu    0.01254   -0.01389   -0.01183
 46 Cu    0.00908   -0.00496   -0.01000
 47 Cu    0.01182   -0.01762   -0.01427
 48 H     0.05612    0.06219    0.12241
 49 H    -0.41513    0.46009   -0.46289
 50 H     0.09989    0.07355    0.11202
 51 H    -0.01720    0.02491   -0.00163
 52 H    -0.00551    0.01273    0.00632
 53 H    -0.01132   -0.02280    0.04071
 54 H    -0.01560   -0.01452    0.01398
 55 H    -0.03827   -0.00157   -0.00233
 56 H    -0.04176   -0.00910    0.00411
 57 H     0.00945   -0.01216    0.00158
 58 H     0.00180   -0.00506    0.00933
 59 H    -0.00008   -0.00433    0.01325
 60 H    -0.00933   -0.01391   -0.00715
 61 H    -0.00058   -0.00533    0.00249
 62 H     0.01166   -0.00830    0.00571
 63 H    -0.02269    0.01923    0.01048
 64 H    -0.00127   -0.00243    0.00740
 65 H     0.00035    0.00315    0.00568
 66 O     0.08989    0.07552    0.14033
 67 O    -0.01311    0.00718    0.00278
 68 O     0.01697   -0.01283    0.00642
 69 O    -0.05617    0.00850    0.02266
 70 O     0.00693   -0.00591    0.00459
 71 O    -0.00541   -0.01197   -0.00398
 72 O    -0.00247    0.00230    0.01032
 73 O    -0.00084   -0.00208    0.00413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158810    1.466187   14.197631    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448113    3.680850   14.183907    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749159    1.465382   14.197753    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030082    3.681347   14.206702    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335615    4.347124   16.398567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030671    2.169647   16.336738    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736394    4.410446   16.267651    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473567    2.174018   16.283589    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737383    5.915189   14.192385    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021271    8.131045   14.191560    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303652    5.887084   14.218722    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584341    8.139551   14.182600    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593042    6.628078   16.274523    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301133    8.831382   16.295290    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029147    6.613864   16.308198    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304454    1.454058   14.194510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588579    3.686627   14.178712    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181864    4.410795   16.257343    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611857    2.159916   16.296889    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163943    5.913134   14.187265    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452702    8.133579   14.177871    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735565    8.851515   16.270562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449794    6.633309   16.294317    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166912    8.847287   16.253540    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367617    1.835522   19.633390    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991116    2.947728   17.540825    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657818    2.517036   20.003264    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018408    4.584609   19.659870    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194741    4.433460   18.593732    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745148    3.986598   19.644440    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391034    4.926682   18.530646    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783880    1.482334   20.287751    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690758    3.061464   20.319721    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364669    6.175142   19.672252    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355259    7.074683   18.570281    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094874    6.814404   20.111782    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028980    9.006433   19.665209    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198024    8.950278   18.582150    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805630    8.467108   19.703213    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380927    9.323018   18.525181    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663358    5.876810   20.066567    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594545    7.603449   20.073646    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579339    2.699556   19.583901    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034798    4.522861   19.581950    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367735    0.384793   19.532235    ( 0.0000,  0.0000,  0.0000)
  69 O      5.221167    2.291477   20.670742    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490367    7.020000   19.569647    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042779    8.900018   19.575431    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329423    4.851098   19.532228    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097486    6.750164   20.452103    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:57  -6.11   +inf  -270.004121    2             
iter:   2  23:17:03  -6.33  -4.14  -270.003958    2             
iter:   3  23:18:10  -7.01  -4.30  -270.003915    2             
iter:   4  23:19:16  -7.12  -4.85  -270.003906    2             
iter:   5  23:20:22  -8.05  -5.26  -270.003903    2             

Converged after 5 iterations.

Dipole moment: (42.821111, -3.554632, 0.077685) |e|*Ang

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

Kinetic:       -611.602729
Potential:     +457.988907
External:        +0.000000
XC:            -127.108363
Entropy (-ST):   -0.520649
Local:          +10.978607
--------------------------
Free energy:   -270.264227
Extrapolated:  -270.003903

Fermi level: -2.26119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52169    0.23280
  0   296     -2.49072    0.22712
  0   297     -2.34461    0.17431
  0   298     -2.01238    0.01917

  1   295     -2.59627    0.24153
  1   296     -2.54688    0.23642
  1   297     -2.44285    0.21504
  1   298     -2.36218    0.18325



Forces in eV/Ang:
  0 Cu    0.00276   -0.00802    0.03339
  1 Cu   -0.00099   -0.00292    0.05186
  2 Cu    0.00570   -0.00026    0.04040
  3 Cu   -0.00210   -0.00106    0.03590
  4 Cu    0.01421   -0.00348   -0.02692
  5 Cu   -0.00425    0.00516    0.01400
  6 Cu   -0.02392   -0.02528   -0.04450
  7 Cu    0.00473   -0.02504   -0.05420
  8 Cu    0.00814   -0.00582   -0.00308
  9 Cu    0.00465   -0.00325   -0.00500
 10 Cu    0.01349   -0.00238   -0.00295
 11 Cu    0.00692   -0.00226    0.00243
 12 Cu    0.04113   -0.06918    0.07966
 13 Cu    0.01729   -0.01831    0.00848
 14 Cu    0.01076   -0.00879   -0.01186
 15 Cu    0.02788   -0.01186   -0.01500
 16 Cu   -0.00432    0.00318    0.05038
 17 Cu    0.00575   -0.00237    0.04100
 18 Cu    0.00501    0.01009    0.02837
 19 Cu   -0.01283    0.00114    0.04298
 20 Cu   -0.01002   -0.05620    0.00036
 21 Cu    0.01319   -0.01546   -0.01197
 22 Cu   -0.01694    0.01308   -0.06237
 23 Cu    0.00458   -0.00569   -0.00254
 24 Cu    0.00156   -0.00904   -0.00736
 25 Cu    0.00267   -0.01871    0.01659
 26 Cu    0.00272   -0.00798   -0.00705
 27 Cu    0.00681   -0.01594   -0.00681
 28 Cu    0.00546   -0.02791   -0.01840
 29 Cu    0.01274   -0.02778   -0.00661
 30 Cu   -0.00700    0.00133    0.04899
 31 Cu    0.00325   -0.00065    0.03869
 32 Cu    0.00838   -0.00565   -0.07816
 33 Cu    0.01508   -0.02755   -0.09858
 34 Cu    0.00079   -0.00723   -0.00855
 35 Cu    0.00596   -0.00078   -0.00960
 36 Cu    0.02558   -0.00412   -0.01542
 37 Cu    0.05566   -0.05624   -0.04490
 38 Cu    0.00212    0.00343    0.04398
 39 Cu    0.00890    0.00424    0.04974
 40 Cu   -0.00425   -0.01404   -0.05808
 41 Cu    0.01482   -0.02181   -0.06886
 42 Cu    0.00626   -0.00634   -0.03189
 43 Cu    0.00200   -0.00157   -0.00188
 44 Cu    0.00736   -0.00633   -0.00772
 45 Cu    0.01257   -0.01413   -0.01074
 46 Cu    0.00931   -0.00513   -0.00908
 47 Cu    0.01186   -0.01778   -0.01342
 48 H     0.05641    0.06144    0.12244
 49 H    -0.41512    0.46008   -0.46286
 50 H     0.10013    0.07355    0.11175
 51 H    -0.01784    0.02464   -0.00158
 52 H    -0.00547    0.01245    0.00599
 53 H    -0.01136   -0.02282    0.04072
 54 H    -0.01555   -0.01448    0.01423
 55 H    -0.03947   -0.00405   -0.00344
 56 H    -0.04025   -0.01084    0.00512
 57 H     0.00965   -0.01240    0.00162
 58 H     0.00179   -0.00504    0.00949
 59 H    -0.00059   -0.00432    0.01332
 60 H    -0.00975   -0.01391   -0.00714
 61 H    -0.00055   -0.00540    0.00267
 62 H     0.01186   -0.00799    0.00561
 63 H    -0.02263    0.01912    0.01010
 64 H    -0.00100   -0.00177    0.00773
 65 H     0.00047    0.00272    0.00562
 66 O     0.08837    0.07602    0.14038
 67 O    -0.01307    0.00749    0.00189
 68 O     0.01629   -0.01387    0.00637
 69 O    -0.05731    0.01691    0.02352
 70 O     0.00730   -0.00571    0.00328
 71 O    -0.00557   -0.01179   -0.00606
 72 O    -0.00236    0.00254    0.00927
 73 O    -0.00105   -0.00283    0.00376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158813    1.466188   14.197627    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448113    3.680850   14.183900    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749158    1.465382   14.197745    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030085    3.681346   14.206696    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335618    4.347125   16.398563    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030660    2.169646   16.336727    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736398    4.410442   16.267643    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473569    2.174019   16.283588    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737385    5.915189   14.192382    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021274    8.131044   14.191554    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303654    5.887083   14.218716    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584346    8.139551   14.182595    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593045    6.628077   16.274519    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301133    8.831379   16.295288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029148    6.613863   16.308188    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304457    1.454060   14.194508    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588581    3.686625   14.178706    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181868    4.410794   16.257347    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611862    2.159915   16.296886    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163944    5.913132   14.187260    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452702    8.133583   14.177869    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735568    8.851510   16.270556    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449798    6.633305   16.294308    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166918    8.847284   16.253549    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367719    1.835565   19.633410    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991223    2.947771   17.540837    ( 0.0000,  0.0000,  0.0000)
  50 H      6.657907    2.517063   20.003267    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018431    4.584656   19.659869    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194747    4.433559   18.593716    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745200    3.986601   19.644442    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391056    4.926708   18.530655    ( 0.0000,  0.0000,  0.0000)
  55 H      4.783951    1.482387   20.287711    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690834    3.061474   20.319707    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364668    6.175133   19.672239    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355259    7.074685   18.570271    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094882    6.814403   20.111793    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028993    9.006437   19.665196    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198025    8.950275   18.582135    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805648    8.467085   19.703221    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380898    9.323050   18.525202    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663373    5.876818   20.066579    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594551    7.603490   20.073664    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579432    2.699585   19.583880    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034809    4.522727   19.581961    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367767    0.384775   19.532250    ( 0.0000,  0.0000,  0.0000)
  69 O      5.221304    2.291470   20.670681    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490363    7.019991   19.569645    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042796    8.900054   19.575429    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329452    4.851123   19.532243    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097481    6.750178   20.452099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:22:07  -7.23   +inf  -270.003941    2             
iter:   2  23:23:14  -7.14  -4.59  -270.003890    2             
iter:   3  23:24:20  -8.04  -4.61  -270.003891    2             

Converged after 3 iterations.

Dipole moment: (42.818090, -3.557382, 0.077619) |e|*Ang

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

Kinetic:       -611.568200
Potential:     +457.958118
External:        +0.000000
XC:            -127.112302
Entropy (-ST):   -0.520646
Local:          +10.978816
--------------------------
Free energy:   -270.264214
Extrapolated:  -270.003891

Fermi level: -2.26100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52152    0.23280
  0   296     -2.49053    0.22712
  0   297     -2.34442    0.17431
  0   298     -2.01221    0.01918

  1   295     -2.59606    0.24153
  1   296     -2.54668    0.23642
  1   297     -2.44270    0.21505
  1   298     -2.36201    0.18326



Forces in eV/Ang:
  0 Cu    0.00277   -0.00821    0.03454
  1 Cu   -0.00087   -0.00285    0.05313
  2 Cu    0.00560   -0.00044    0.04164
  3 Cu   -0.00217   -0.00099    0.03710
  4 Cu    0.01438   -0.00361   -0.02679
  5 Cu   -0.00447    0.00512    0.01428
  6 Cu   -0.02373   -0.02539   -0.04404
  7 Cu    0.00505   -0.02500   -0.05382
  8 Cu    0.00761   -0.00593   -0.00383
  9 Cu    0.00435   -0.00370   -0.00587
 10 Cu    0.01366   -0.00239   -0.00377
 11 Cu    0.00753   -0.00264    0.00160
 12 Cu    0.04169   -0.06944    0.07957
 13 Cu    0.01761   -0.01845    0.00831
 14 Cu    0.01097   -0.00924   -0.01173
 15 Cu    0.02745   -0.01209   -0.01485
 16 Cu   -0.00426    0.00333    0.05152
 17 Cu    0.00576   -0.00243    0.04207
 18 Cu    0.00505    0.01029    0.02941
 19 Cu   -0.01276    0.00106    0.04400
 20 Cu   -0.00981   -0.05611    0.00052
 21 Cu    0.01353   -0.01548   -0.01199
 22 Cu   -0.01712    0.01305   -0.06226
 23 Cu    0.00481   -0.00558   -0.00364
 24 Cu    0.00200   -0.00868   -0.00828
 25 Cu    0.00300   -0.01876    0.01579
 26 Cu    0.00261   -0.00760   -0.00781
 27 Cu    0.00665   -0.01585   -0.00691
 28 Cu    0.00588   -0.02763   -0.01867
 29 Cu    0.01337   -0.02771   -0.00675
 30 Cu   -0.00690    0.00117    0.05024
 31 Cu    0.00321   -0.00062    0.04001
 32 Cu    0.00829   -0.00562   -0.07761
 33 Cu    0.01471   -0.02772   -0.09829
 34 Cu    0.00112   -0.00717   -0.00933
 35 Cu    0.00564   -0.00118   -0.01027
 36 Cu    0.02473   -0.00465   -0.01532
 37 Cu    0.05570   -0.05616   -0.04495
 38 Cu    0.00203    0.00363    0.04507
 39 Cu    0.00883    0.00421    0.05072
 40 Cu   -0.00453   -0.01388   -0.05801
 41 Cu    0.01490   -0.02170   -0.06894
 42 Cu    0.00610   -0.00630   -0.03210
 43 Cu    0.00142   -0.00142   -0.00275
 44 Cu    0.00699   -0.00596   -0.00865
 45 Cu    0.01259   -0.01366   -0.01080
 46 Cu    0.00882   -0.00485   -0.00915
 47 Cu    0.01138   -0.01742   -0.01364
 48 H     0.05679    0.06149    0.12255
 49 H    -0.41487    0.46018   -0.46285
 50 H     0.10049    0.07368    0.11158
 51 H    -0.01752    0.02430   -0.00152
 52 H    -0.00553    0.01246    0.00651
 53 H    -0.01134   -0.02303    0.04082
 54 H    -0.01550   -0.01446    0.01448
 55 H    -0.03947   -0.00504   -0.00410
 56 H    -0.03926   -0.01141    0.00532
 57 H     0.00954   -0.01223    0.00167
 58 H     0.00183   -0.00505    0.00999
 59 H    -0.00005   -0.00422    0.01311
 60 H    -0.00942   -0.01383   -0.00710
 61 H    -0.00058   -0.00536    0.00337
 62 H     0.01220   -0.00762    0.00558
 63 H    -0.02266    0.01925    0.01018
 64 H    -0.00110   -0.00207    0.00774
 65 H     0.00018    0.00331    0.00533
 66 O     0.08913    0.07782    0.14130
 67 O    -0.01279    0.00923    0.00240
 68 O     0.01622   -0.01352    0.00658
 69 O    -0.05554    0.01946    0.02230
 70 O     0.00644   -0.00560    0.00365
 71 O    -0.00486   -0.01228   -0.00545
 72 O    -0.00185    0.00267    0.00932
 73 O    -0.00083   -0.00380    0.00438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158815    1.466189   14.197621    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448113    3.680848   14.183891    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749156    1.465382   14.197735    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030089    3.681344   14.206689    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335621    4.347126   16.398557    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030647    2.169645   16.336713    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736403    4.410436   16.267635    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473571    2.174020   16.283587    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737387    5.915190   14.192376    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021277    8.131043   14.191545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303657    5.887083   14.218709    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584351    8.139552   14.182589    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593048    6.628076   16.274514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301133    8.831375   16.295284    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029150    6.613862   16.308177    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304461    1.454063   14.194505    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588583    3.686623   14.178698    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181871    4.410791   16.257352    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611868    2.159914   16.296881    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163944    5.913130   14.187254    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452702    8.133587   14.177865    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735572    8.851505   16.270549    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449802    6.633302   16.294297    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166926    8.847281   16.253559    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367843    1.835612   19.633435    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991352    2.947822   17.540851    ( 0.0000,  0.0000,  0.0000)
  50 H      6.658016    2.517096   20.003269    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018456    4.584710   19.659867    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194754    4.433675   18.593697    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745263    3.986603   19.644446    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391083    4.926739   18.530668    ( 0.0000,  0.0000,  0.0000)
  55 H      4.784027    1.482431   20.287653    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690937    3.061471   20.319698    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364667    6.175122   19.672223    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355259    7.074686   18.570261    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094892    6.814403   20.111804    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029008    9.006442   19.665182    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198025    8.950270   18.582122    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805672    8.467061   19.703229    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380863    9.323089   18.525227    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663392    5.876830   20.066595    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594558    7.603540   20.073683    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579538    2.699628   19.583860    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034825    4.522572   19.581975    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367804    0.384751   19.532270    ( 0.0000,  0.0000,  0.0000)
  69 O      5.221471    2.291504   20.670608    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490357    7.019981   19.569642    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042819    8.900095   19.575422    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329489    4.851154   19.532260    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097476    6.750189   20.452095    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:28:03  -6.78   +inf  -270.003882    2             
iter:   2  23:29:09  -7.73  -4.61  -270.003873    2             
iter:   3  23:30:15  -7.76  -4.93  -270.003884    2             

Converged after 3 iterations.

Dipole moment: (42.815144, -3.561154, 0.077275) |e|*Ang

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

Kinetic:       -611.640711
Potential:     +458.022234
External:        +0.000000
XC:            -127.103949
Entropy (-ST):   -0.520633
Local:          +10.978859
--------------------------
Free energy:   -270.264201
Extrapolated:  -270.003884

Fermi level: -2.26117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52164    0.23279
  0   296     -2.49069    0.22712
  0   297     -2.34458    0.17431
  0   298     -2.01239    0.01918

  1   295     -2.59626    0.24153
  1   296     -2.54688    0.23642
  1   297     -2.44294    0.21507
  1   298     -2.36219    0.18327



Forces in eV/Ang:
  0 Cu    0.00260   -0.00785    0.03365
  1 Cu   -0.00120   -0.00289    0.05195
  2 Cu    0.00598   -0.00005    0.04051
  3 Cu   -0.00203   -0.00105    0.03591
  4 Cu    0.01407   -0.00339   -0.02598
  5 Cu   -0.00396    0.00511    0.01471
  6 Cu   -0.02415   -0.02517   -0.04362
  7 Cu    0.00435   -0.02509   -0.05325
  8 Cu    0.00860   -0.00595   -0.00187
  9 Cu    0.00507   -0.00289   -0.00348
 10 Cu    0.01337   -0.00247   -0.00149
 11 Cu    0.00650   -0.00188    0.00391
 12 Cu    0.04076   -0.06848    0.08002
 13 Cu    0.01681   -0.01825    0.00888
 14 Cu    0.01076   -0.00841   -0.01095
 15 Cu    0.02806   -0.01166   -0.01436
 16 Cu   -0.00439    0.00296    0.05049
 17 Cu    0.00594   -0.00239    0.04119
 18 Cu    0.00485    0.00992    0.02869
 19 Cu   -0.01314    0.00116    0.04333
 20 Cu   -0.01029   -0.05631    0.00144
 21 Cu    0.01284   -0.01543   -0.01069
 22 Cu   -0.01681    0.01306   -0.06125
 23 Cu    0.00452   -0.00582   -0.00095
 24 Cu    0.00112   -0.00933   -0.00583
 25 Cu    0.00232   -0.01863    0.01798
 26 Cu    0.00273   -0.00837   -0.00551
 27 Cu    0.00685   -0.01614   -0.00590
 28 Cu    0.00521   -0.02811   -0.01765
 29 Cu    0.01233   -0.02792   -0.00580
 30 Cu   -0.00711    0.00159    0.04905
 31 Cu    0.00340   -0.00061    0.03866
 32 Cu    0.00851   -0.00567   -0.07736
 33 Cu    0.01544   -0.02742   -0.09771
 34 Cu    0.00038   -0.00726   -0.00719
 35 Cu    0.00601   -0.00042   -0.00807
 36 Cu    0.02583   -0.00383   -0.01461
 37 Cu    0.05585   -0.05636   -0.04467
 38 Cu    0.00236    0.00323    0.04416
 39 Cu    0.00901    0.00424    0.05009
 40 Cu   -0.00381   -0.01416   -0.05698
 41 Cu    0.01466   -0.02192   -0.06756
 42 Cu    0.00648   -0.00632   -0.03073
 43 Cu    0.00239   -0.00164   -0.00039
 44 Cu    0.00773   -0.00665   -0.00625
 45 Cu    0.01248   -0.01444   -0.01005
 46 Cu    0.00965   -0.00531   -0.00832
 47 Cu    0.01215   -0.01810   -0.01273
 48 H     0.05682    0.06153    0.12257
 49 H    -0.41484    0.46032   -0.46282
 50 H     0.10029    0.07381    0.11151
 51 H    -0.01818    0.02401   -0.00152
 52 H    -0.00548    0.01227    0.00604
 53 H    -0.01122   -0.02282    0.04082
 54 H    -0.01537   -0.01433    0.01464
 55 H    -0.03892   -0.00449   -0.00389
 56 H    -0.03928   -0.01054    0.00515
 57 H     0.00984   -0.01263    0.00166
 58 H     0.00176   -0.00507    0.00977
 59 H    -0.00096   -0.00432    0.01326
 60 H    -0.01002   -0.01383   -0.00711
 61 H    -0.00040   -0.00543    0.00262
 62 H     0.01226   -0.00765    0.00554
 63 H    -0.02258    0.01912    0.00978
 64 H    -0.00079   -0.00137    0.00807
 65 H     0.00061    0.00217    0.00547
 66 O     0.08860    0.07749    0.14119
 67 O    -0.01337    0.00988    0.00018
 68 O     0.01579   -0.01451    0.00600
 69 O    -0.05642    0.02226    0.02243
 70 O     0.00718   -0.00544    0.00166
 71 O    -0.00551   -0.01176   -0.00765
 72 O    -0.00152    0.00317    0.00792
 73 O    -0.00116   -0.00416    0.00378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158820    1.466189   14.197618    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680848   14.183884    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749154    1.465381   14.197728    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030092    3.681343   14.206683    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335625    4.347129   16.398551    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030631    2.169644   16.336697    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736409    4.410431   16.267626    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473574    2.174022   16.283586    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737389    5.915191   14.192374    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021280    8.131041   14.191539    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303659    5.887083   14.218703    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584357    8.139552   14.182586    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593053    6.628075   16.274509    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301132    8.831369   16.295281    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029151    6.613860   16.308165    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304465    1.454065   14.194506    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588586    3.686622   14.178692    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181876    4.410788   16.257360    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611875    2.159912   16.296876    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163945    5.913127   14.187250    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452703    8.133591   14.177864    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735577    8.851499   16.270542    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449807    6.633297   16.294285    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166935    8.847277   16.253572    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367994    1.835663   19.633465    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991507    2.947885   17.540869    ( 0.0000,  0.0000,  0.0000)
  50 H      6.658147    2.517135   20.003270    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018483    4.584772   19.659867    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194763    4.433812   18.593674    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745338    3.986605   19.644450    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391116    4.926776   18.530685    ( 0.0000,  0.0000,  0.0000)
  55 H      4.784112    1.482466   20.287576    ( 0.0000,  0.0000,  0.0000)
  56 H      4.691072    3.061455   20.319692    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364667    6.175108   19.672205    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355260    7.074687   18.570252    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094903    6.814402   20.111818    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029025    9.006448   19.665165    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198025    8.950265   18.582111    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805703    8.467036   19.703239    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380822    9.323134   18.525254    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663416    5.876846   20.066616    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594565    7.603598   20.073705    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579659    2.699687   19.583840    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034845    4.522395   19.581989    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367845    0.384719   19.532293    ( 0.0000,  0.0000,  0.0000)
  69 O      5.221669    2.291589   20.670521    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490348    7.019970   19.569632    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042847    8.900143   19.575405    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329534    4.851193   19.532275    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097469    6.750195   20.452089    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:32:59  -5.55   +inf  -270.005408    2             
iter:   2  23:34:05  -5.19  -3.61  -270.005217    2             
iter:   3  23:35:12  -6.13  -3.71  -270.003857    2             
iter:   4  23:36:18  -7.15  -4.80  -270.003850    2             
iter:   5  23:37:24  -7.89  -4.96  -270.003861    2             

Converged after 5 iterations.

Dipole moment: (42.811218, -3.564947, 0.077586) |e|*Ang

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

Kinetic:       -611.584541
Potential:     +457.972292
External:        +0.000000
XC:            -127.110230
Entropy (-ST):   -0.520641
Local:          +10.978939
--------------------------
Free energy:   -270.264181
Extrapolated:  -270.003861

Fermi level: -2.26108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52157    0.23279
  0   296     -2.49061    0.22712
  0   297     -2.34451    0.17432
  0   298     -2.01228    0.01918

  1   295     -2.59616    0.24153
  1   296     -2.54678    0.23642
  1   297     -2.44279    0.21505
  1   298     -2.36210    0.18326



Forces in eV/Ang:
  0 Cu    0.00248   -0.00800    0.03411
  1 Cu   -0.00123   -0.00291    0.05251
  2 Cu    0.00604   -0.00018    0.04110
  3 Cu   -0.00209   -0.00110    0.03642
  4 Cu    0.01427   -0.00380   -0.02682
  5 Cu   -0.00421    0.00505    0.01412
  6 Cu   -0.02393   -0.02552   -0.04393
  7 Cu    0.00462   -0.02503   -0.05362
  8 Cu    0.00781   -0.00614   -0.00316
  9 Cu    0.00457   -0.00371   -0.00508
 10 Cu    0.01369   -0.00263   -0.00311
 11 Cu    0.00749   -0.00258    0.00248
 12 Cu    0.04151   -0.06935    0.07981
 13 Cu    0.01776   -0.01850    0.00857
 14 Cu    0.01123   -0.00918   -0.01112
 15 Cu    0.02747   -0.01220   -0.01453
 16 Cu   -0.00438    0.00305    0.05089
 17 Cu    0.00605   -0.00237    0.04156
 18 Cu    0.00480    0.01005    0.02884
 19 Cu   -0.01322    0.00116    0.04360
 20 Cu   -0.01010   -0.05598    0.00086
 21 Cu    0.01321   -0.01545   -0.01169
 22 Cu   -0.01702    0.01303   -0.06203
 23 Cu    0.00496   -0.00549   -0.00292
 24 Cu    0.00181   -0.00866   -0.00756
 25 Cu    0.00280   -0.01866    0.01661
 26 Cu    0.00252   -0.00766   -0.00692
 27 Cu    0.00647   -0.01587   -0.00648
 28 Cu    0.00584   -0.02744   -0.01826
 29 Cu    0.01341   -0.02775   -0.00633
 30 Cu   -0.00706    0.00148    0.04971
 31 Cu    0.00348   -0.00066    0.03935
 32 Cu    0.00846   -0.00559   -0.07750
 33 Cu    0.01503   -0.02790   -0.09837
 34 Cu    0.00086   -0.00727   -0.00845
 35 Cu    0.00549   -0.00111   -0.00922
 36 Cu    0.02460   -0.00465   -0.01491
 37 Cu    0.05545   -0.05636   -0.04471
 38 Cu    0.00238    0.00334    0.04441
 39 Cu    0.00898    0.00430    0.05026
 40 Cu   -0.00405   -0.01371   -0.05782
 41 Cu    0.01470   -0.02148   -0.06864
 42 Cu    0.00631   -0.00623   -0.03207
 43 Cu    0.00150   -0.00133   -0.00192
 44 Cu    0.00726   -0.00593   -0.00810
 45 Cu    0.01267   -0.01365   -0.01051
 46 Cu    0.00894   -0.00485   -0.00876
 47 Cu    0.01132   -0.01734   -0.01332
 48 H     0.05614    0.06251    0.12251
 49 H    -0.41477    0.46033   -0.46279
 50 H     0.10023    0.07394    0.11132
 51 H    -0.01734    0.02339   -0.00142
 52 H    -0.00558    0.01181    0.00709
 53 H    -0.01139   -0.02293    0.04094
 54 H    -0.01538   -0.01437    0.01462
 55 H    -0.03720   -0.00200   -0.00244
 56 H    -0.04059   -0.00804    0.00423
 57 H     0.00955   -0.01220    0.00177
 58 H     0.00173   -0.00502    0.01020
 59 H    -0.00022   -0.00422    0.01292
 60 H    -0.00935   -0.01378   -0.00700
 61 H    -0.00025   -0.00533    0.00287
 62 H     0.01226   -0.00745    0.00559
 63 H    -0.02254    0.01909    0.00992
 64 H    -0.00141   -0.00262    0.00771
 65 H     0.00031    0.00252    0.00511
 66 O     0.08953    0.07703    0.14115
 67 O    -0.01291    0.01194    0.00095
 68 O     0.01539   -0.01391    0.00689
 69 O    -0.05682    0.01770    0.02321
 70 O     0.00628   -0.00538    0.00283
 71 O    -0.00459   -0.01244   -0.00559
 72 O    -0.00194    0.00307    0.00824
 73 O    -0.00064   -0.00339    0.00442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158825    1.466190   14.197615    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448114    3.680847   14.183877    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749152    1.465380   14.197718    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030096    3.681342   14.206678    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335630    4.347132   16.398545    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030612    2.169642   16.336678    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736417    4.410424   16.267617    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473576    2.174023   16.283586    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737393    5.915192   14.192370    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021283    8.131039   14.191531    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303662    5.887083   14.218697    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584364    8.139552   14.182582    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593057    6.628073   16.274504    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301132    8.831364   16.295277    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029153    6.613858   16.308152    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304469    1.454068   14.194506    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588589    3.686620   14.178687    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181879    4.410784   16.257371    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611883    2.159910   16.296870    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163945    5.913123   14.187246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452704    8.133596   14.177864    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735582    8.851492   16.270534    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449813    6.633292   16.294272    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166946    8.847273   16.253587    ( 0.0000,  0.0000,  0.0000)
  48 H      0.368175    1.835723   19.633500    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991694    2.947960   17.540891    ( 0.0000,  0.0000,  0.0000)
  50 H      6.658306    2.517182   20.003269    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018515    4.584843   19.659866    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194774    4.433972   18.593649    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745428    3.986607   19.644455    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391155    4.926822   18.530707    ( 0.0000,  0.0000,  0.0000)
  55 H      4.784210    1.482498   20.287480    ( 0.0000,  0.0000,  0.0000)
  56 H      4.691241    3.061431   20.319689    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364668    6.175093   19.672184    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355261    7.074689   18.570244    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094916    6.814401   20.111833    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029046    9.006455   19.665146    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198026    8.950260   18.582101    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805741    8.467009   19.703250    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380776    9.323187   18.525286    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663445    5.876865   20.066641    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594573    7.603669   20.073730    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579801    2.699765   19.583819    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034871    4.522195   19.582003    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367891    0.384679   19.532322    ( 0.0000,  0.0000,  0.0000)
  69 O      5.221906    2.291726   20.670418    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490335    7.019958   19.569618    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042883    8.900197   19.575380    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329590    4.851242   19.532289    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097461    6.750197   20.452084    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:09  -6.32   +inf  -270.004006    2             
iter:   2  23:40:15  -6.08  -4.07  -270.004048    2             
iter:   3  23:41:22  -7.04  -4.12  -270.003837    2             
iter:   4  23:42:28  -7.60  -5.06  -270.003832    2             

Converged after 4 iterations.

Dipole moment: (42.807084, -3.569977, 0.078031) |e|*Ang

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

Kinetic:       -611.617132
Potential:     +458.000700
External:        +0.000000
XC:            -127.106287
Entropy (-ST):   -0.520651
Local:          +10.979214
--------------------------
Free energy:   -270.264158
Extrapolated:  -270.003832

Fermi level: -2.26095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52145    0.23280
  0   296     -2.49047    0.22712
  0   297     -2.34436    0.17431
  0   298     -2.01212    0.01917

  1   295     -2.59603    0.24153
  1   296     -2.54664    0.23642
  1   297     -2.44261    0.21504
  1   298     -2.36194    0.18325



Forces in eV/Ang:
  0 Cu    0.00281   -0.00799    0.03307
  1 Cu   -0.00102   -0.00295    0.05153
  2 Cu    0.00572   -0.00023    0.04006
  3 Cu   -0.00205   -0.00106    0.03563
  4 Cu    0.01416   -0.00339   -0.02702
  5 Cu   -0.00420    0.00520    0.01385
  6 Cu   -0.02402   -0.02524   -0.04472
  7 Cu    0.00467   -0.02501   -0.05439
  8 Cu    0.00830   -0.00588   -0.00283
  9 Cu    0.00483   -0.00305   -0.00460
 10 Cu    0.01346   -0.00230   -0.00260
 11 Cu    0.00662   -0.00210    0.00277
 12 Cu    0.04121   -0.06902    0.07973
 13 Cu    0.01699   -0.01846    0.00813
 14 Cu    0.01059   -0.00847   -0.01175
 15 Cu    0.02798   -0.01189   -0.01512
 16 Cu   -0.00438    0.00316    0.05010
 17 Cu    0.00571   -0.00234    0.04069
 18 Cu    0.00503    0.01006    0.02816
 19 Cu   -0.01284    0.00116    0.04270
 20 Cu   -0.01006   -0.05625    0.00018
 21 Cu    0.01304   -0.01546   -0.01200
 22 Cu   -0.01688    0.01309   -0.06250
 23 Cu    0.00442   -0.00580   -0.00227
 24 Cu    0.00135   -0.00911   -0.00699
 25 Cu    0.00253   -0.01869    0.01686
 26 Cu    0.00270   -0.00809   -0.00664
 27 Cu    0.00689   -0.01592   -0.00668
 28 Cu    0.00537   -0.02803   -0.01848
 29 Cu    0.01248   -0.02788   -0.00642
 30 Cu   -0.00705    0.00135    0.04864
 31 Cu    0.00322   -0.00068    0.03832
 32 Cu    0.00839   -0.00565   -0.07839
 33 Cu    0.01524   -0.02749   -0.09876
 34 Cu    0.00057   -0.00731   -0.00833
 35 Cu    0.00604   -0.00060   -0.00933
 36 Cu    0.02559   -0.00408   -0.01528
 37 Cu    0.05564   -0.05610   -0.04499
 38 Cu    0.00217    0.00339    0.04373
 39 Cu    0.00894    0.00424    0.04949
 40 Cu   -0.00415   -0.01413   -0.05817
 41 Cu    0.01478   -0.02189   -0.06892
 42 Cu    0.00635   -0.00638   -0.03188
 43 Cu    0.00229   -0.00159   -0.00151
 44 Cu    0.00750   -0.00662   -0.00742
 45 Cu    0.01247   -0.01422   -0.01079
 46 Cu    0.00945   -0.00522   -0.00892
 47 Cu    0.01193   -0.01796   -0.01370
 48 H     0.05591    0.06374    0.12254
 49 H    -0.41449    0.46051   -0.46285
 50 H     0.09958    0.07437    0.11153
 51 H    -0.01764    0.02302   -0.00147
 52 H    -0.00554    0.01173    0.00659
 53 H    -0.01117   -0.02268    0.04096
 54 H    -0.01513   -0.01415    0.01423
 55 H    -0.03427    0.00244   -0.00065
 56 H    -0.04245   -0.00376    0.00246
 57 H     0.00973   -0.01241    0.00170
 58 H     0.00161   -0.00501    0.00948
 59 H    -0.00099   -0.00439    0.01303
 60 H    -0.00970   -0.01374   -0.00709
 61 H     0.00007   -0.00532    0.00123
 62 H     0.01209   -0.00796    0.00564
 63 H    -0.02250    0.01901    0.00959
 64 H    -0.00127   -0.00242    0.00788
 65 H     0.00087    0.00115    0.00533
 66 O     0.09131    0.07704    0.14279
 67 O    -0.01404    0.01357   -0.00029
 68 O     0.01555   -0.01397    0.00691
 69 O    -0.05550    0.01352    0.02119
 70 O     0.00680   -0.00538    0.00244
 71 O    -0.00529   -0.01178   -0.00546
 72 O    -0.00121    0.00335    0.00828
 73 O    -0.00075   -0.00358    0.00442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158833    1.466190   14.197611    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448116    3.680847   14.183870    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749149    1.465378   14.197709    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030100    3.681341   14.206672    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335636    4.347135   16.398537    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030587    2.169639   16.336652    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736425    4.410418   16.267605    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473580    2.174024   16.283585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737396    5.915193   14.192368    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021286    8.131035   14.191524    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303665    5.887083   14.218691    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584372    8.139552   14.182580    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593063    6.628071   16.274498    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301131    8.831356   16.295272    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029154    6.613855   16.308135    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304473    1.454071   14.194508    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588593    3.686619   14.178681    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181884    4.410779   16.257383    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611893    2.159909   16.296862    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163948    5.913119   14.187243    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452706    8.133601   14.177864    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735588    8.851482   16.270524    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449820    6.633285   16.294256    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166959    8.847266   16.253603    ( 0.0000,  0.0000,  0.0000)
  48 H      0.368395    1.835800   19.633543    ( 0.0000,  0.0000,  0.0000)
  49 H      6.991926    2.948054   17.540918    ( 0.0000,  0.0000,  0.0000)
  50 H      6.658498    2.517242   20.003266    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018554    4.584923   19.659867    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194788    4.434163   18.593620    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745537    3.986610   19.644461    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391206    4.926879   18.530736    ( 0.0000,  0.0000,  0.0000)
  55 H      4.784339    1.482542   20.287365    ( 0.0000,  0.0000,  0.0000)
  56 H      4.691449    3.061411   20.319682    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364670    6.175074   19.672160    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355262    7.074691   18.570235    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094930    6.814400   20.111850    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029071    9.006465   19.665123    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198030    8.950254   18.582087    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805788    8.466980   19.703263    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380721    9.323249   18.525320    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663481    5.876887   20.066674    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594583    7.603750   20.073759    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579975    2.699867   19.583802    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034901    4.521972   19.582015    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367942    0.384628   19.532360    ( 0.0000,  0.0000,  0.0000)
  69 O      5.222198    2.291914   20.670288    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490318    7.019946   19.569596    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042929    8.900262   19.575347    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329662    4.851305   19.532302    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097452    6.750192   20.452079    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:46:19  -6.86   +inf  -270.003868    2             
iter:   2  23:47:25  -7.28  -4.60  -270.003811    2             
iter:   3  23:48:32  -8.03  -4.63  -270.003812    2             

Converged after 3 iterations.

Dipole moment: (42.801467, -3.575679, 0.077856) |e|*Ang

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

Kinetic:       -611.563809
Potential:     +457.953470
External:        +0.000000
XC:            -127.112865
Entropy (-ST):   -0.520630
Local:          +10.979706
--------------------------
Free energy:   -270.264127
Extrapolated:  -270.003812

Fermi level: -2.26063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52116    0.23280
  0   296     -2.49016    0.22712
  0   297     -2.34406    0.17431
  0   298     -2.01186    0.01918

  1   295     -2.59567    0.24153
  1   296     -2.54631    0.23642
  1   297     -2.44236    0.21506
  1   298     -2.36167    0.18328



Forces in eV/Ang:
  0 Cu    0.00254   -0.00824    0.03521
  1 Cu   -0.00089   -0.00276    0.05365
  2 Cu    0.00576   -0.00037    0.04222
  3 Cu   -0.00232   -0.00097    0.03756
  4 Cu    0.01447   -0.00377   -0.02669
  5 Cu   -0.00454    0.00496    0.01448
  6 Cu   -0.02358   -0.02545   -0.04364
  7 Cu    0.00508   -0.02506   -0.05331
  8 Cu    0.00729   -0.00611   -0.00375
  9 Cu    0.00412   -0.00394   -0.00566
 10 Cu    0.01380   -0.00255   -0.00379
 11 Cu    0.00804   -0.00276    0.00174
 12 Cu    0.04213   -0.06980    0.07941
 13 Cu    0.01803   -0.01871    0.00790
 14 Cu    0.01120   -0.00948   -0.01151
 15 Cu    0.02703   -0.01240   -0.01495
 16 Cu   -0.00414    0.00325    0.05203
 17 Cu    0.00596   -0.00256    0.04258
 18 Cu    0.00491    0.01030    0.02976
 19 Cu   -0.01293    0.00100    0.04460
 20 Cu   -0.00979   -0.05607    0.00100
 21 Cu    0.01372   -0.01542   -0.01167
 22 Cu   -0.01721    0.01301   -0.06193
 23 Cu    0.00508   -0.00548   -0.00400
 24 Cu    0.00223   -0.00844   -0.00848
 25 Cu    0.00320   -0.01877    0.01573
 26 Cu    0.00240   -0.00742   -0.00772
 27 Cu    0.00639   -0.01578   -0.00715
 28 Cu    0.00627   -0.02710   -0.01893
 29 Cu    0.01388   -0.02775   -0.00684
 30 Cu   -0.00683    0.00127    0.05086
 31 Cu    0.00338   -0.00053    0.04049
 32 Cu    0.00834   -0.00559   -0.07710
 33 Cu    0.01449   -0.02787   -0.09812
 34 Cu    0.00122   -0.00721   -0.00924
 35 Cu    0.00533   -0.00128   -0.00994
 36 Cu    0.02387   -0.00522   -0.01545
 37 Cu    0.05542   -0.05621   -0.04509
 38 Cu    0.00207    0.00356    0.04540
 39 Cu    0.00880    0.00420    0.05117
 40 Cu   -0.00447   -0.01375   -0.05774
 41 Cu    0.01485   -0.02152   -0.06862
 42 Cu    0.00602   -0.00616   -0.03216
 43 Cu    0.00095   -0.00136   -0.00276
 44 Cu    0.00688   -0.00579   -0.00899
 45 Cu    0.01261   -0.01317   -0.01103
 46 Cu    0.00851   -0.00473   -0.00923
 47 Cu    0.01085   -0.01691   -0.01410
 48 H     0.05530    0.06589    0.12254
 49 H    -0.41412    0.46069   -0.46278
 50 H     0.09945    0.07493    0.11149
 51 H    -0.01630    0.02239   -0.00142
 52 H    -0.00561    0.01163    0.00769
 53 H    -0.01115   -0.02279    0.04109
 54 H    -0.01495   -0.01400    0.01366
 55 H    -0.03042    0.00814    0.00179
 56 H    -0.04503    0.00180    0.00004
 57 H     0.00920   -0.01166    0.00168
 58 H     0.00152   -0.00495    0.00958
 59 H    -0.00002   -0.00438    0.01257
 60 H    -0.00864   -0.01368   -0.00707
 61 H     0.00034   -0.00517    0.00095
 62 H     0.01185   -0.00840    0.00583
 63 H    -0.02261    0.01907    0.01009
 64 H    -0.00203   -0.00418    0.00734
 65 H     0.00069    0.00133    0.00503
 66 O     0.09429    0.07758    0.14302
 67 O    -0.01391    0.01672    0.00043
 68 O     0.01554   -0.01287    0.00726
 69 O    -0.05373    0.00421    0.01985
 70 O     0.00560   -0.00531    0.00382
 71 O    -0.00429   -0.01244   -0.00250
 72 O    -0.00099    0.00338    0.00859
 73 O    -0.00030   -0.00305    0.00528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158838    1.466188   14.197604    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448116    3.680844   14.183859    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749146    1.465375   14.197694    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030109    3.681338   14.206662    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335647    4.347136   16.398525    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030559    2.169633   16.336617    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736436    4.410407   16.267591    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473581    2.174023   16.283583    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737402    5.915195   14.192360    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021293    8.131034   14.191510    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303671    5.887083   14.218679    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584381    8.139554   14.182575    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593069    6.628069   16.274489    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301133    8.831351   16.295263    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029161    6.613852   16.308114    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304480    1.454074   14.194507    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588596    3.686617   14.178672    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181882    4.410768   16.257398    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611905    2.159908   16.296850    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163947    5.913114   14.187236    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452707    8.133608   14.177860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735596    8.851475   16.270509    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449826    6.633278   16.294235    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166971    8.847262   16.253620    ( 0.0000,  0.0000,  0.0000)
  48 H      0.368662    1.835908   19.633595    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992221    2.948173   17.540955    ( 0.0000,  0.0000,  0.0000)
  50 H      6.658732    2.517322   20.003261    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018606    4.585014   19.659869    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194805    4.434391   18.593590    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745673    3.986615   19.644469    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391271    4.926952   18.530769    ( 0.0000,  0.0000,  0.0000)
  55 H      4.784526    1.482630   20.287239    ( 0.0000,  0.0000,  0.0000)
  56 H      4.691697    3.061424   20.319657    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364670    6.175055   19.672130    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355263    7.074695   18.570226    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094949    6.814397   20.111867    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029107    9.006478   19.665096    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198038    8.950248   18.582066    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805847    8.466945   19.703279    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380656    9.323324   18.525362    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663523    5.876906   20.066712    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594597    7.603846   20.073793    ( 0.0000,  0.0000,  0.0000)
  66 O      7.580209    2.700002   19.583793    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034937    4.521733   19.582026    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368001    0.384566   19.532411    ( 0.0000,  0.0000,  0.0000)
  69 O      5.222573    2.292122   20.670116    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490289    7.019934   19.569570    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042991    8.900338   19.575318    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329755    4.851386   19.532315    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097443    6.750182   20.452077    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:52:28  -6.20   +inf  -270.003816    3             
iter:   2  23:53:34  -6.40  -4.19  -270.003858    2             
iter:   3  23:54:41  -7.19  -4.23  -270.003750    2             
iter:   4  23:55:47  -7.50  -4.78  -270.003763    2             

Converged after 4 iterations.

Dipole moment: (42.794903, -3.583120, 0.078288) |e|*Ang

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

Kinetic:       -611.635392
Potential:     +458.016207
External:        +0.000000
XC:            -127.104187
Entropy (-ST):   -0.520641
Local:          +10.979930
--------------------------
Free energy:   -270.264083
Extrapolated:  -270.003763

Fermi level: -2.26057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52108    0.23280
  0   296     -2.49008    0.22712
  0   297     -2.34397    0.17430
  0   298     -2.01176    0.01918

  1   295     -2.59562    0.24153
  1   296     -2.54625    0.23642
  1   297     -2.44228    0.21505
  1   298     -2.36158    0.18326



Forces in eV/Ang:
  0 Cu    0.00291   -0.00800    0.03327
  1 Cu   -0.00101   -0.00283    0.05176
  2 Cu    0.00565   -0.00028    0.04027
  3 Cu   -0.00197   -0.00091    0.03591
  4 Cu    0.01407   -0.00293   -0.02638
  5 Cu   -0.00411    0.00523    0.01432
  6 Cu   -0.02416   -0.02492   -0.04437
  7 Cu    0.00459   -0.02501   -0.05401
  8 Cu    0.00861   -0.00576   -0.00252
  9 Cu    0.00509   -0.00239   -0.00403
 10 Cu    0.01334   -0.00207   -0.00214
 11 Cu    0.00607   -0.00156    0.00321
 12 Cu    0.04103   -0.06863    0.07933
 13 Cu    0.01662   -0.01833    0.00750
 14 Cu    0.01025   -0.00774   -0.01229
 15 Cu    0.02825   -0.01162   -0.01573
 16 Cu   -0.00444    0.00321    0.05042
 17 Cu    0.00561   -0.00242    0.04103
 18 Cu    0.00507    0.01010    0.02862
 19 Cu   -0.01276    0.00104    0.04308
 20 Cu   -0.01009   -0.05658    0.00064
 21 Cu    0.01281   -0.01549   -0.01126
 22 Cu   -0.01673    0.01313   -0.06190
 23 Cu    0.00410   -0.00606   -0.00166
 24 Cu    0.00100   -0.00960   -0.00640
 25 Cu    0.00228   -0.01874    0.01735
 26 Cu    0.00280   -0.00859   -0.00616
 27 Cu    0.00714   -0.01612   -0.00710
 28 Cu    0.00514   -0.02844   -0.01881
 29 Cu    0.01190   -0.02817   -0.00667
 30 Cu   -0.00709    0.00130    0.04876
 31 Cu    0.00314   -0.00057    0.03850
 32 Cu    0.00841   -0.00572   -0.07808
 33 Cu    0.01550   -0.02706   -0.09819
 34 Cu    0.00032   -0.00728   -0.00808
 35 Cu    0.00633   -0.00005   -0.00909
 36 Cu    0.02609   -0.00353   -0.01572
 37 Cu    0.05552   -0.05586   -0.04543
 38 Cu    0.00219    0.00346    0.04421
 39 Cu    0.00897    0.00407    0.04992
 40 Cu   -0.00405   -0.01457   -0.05747
 41 Cu    0.01473   -0.02236   -0.06810
 42 Cu    0.00646   -0.00644   -0.03095
 43 Cu    0.00283   -0.00175   -0.00093
 44 Cu    0.00770   -0.00734   -0.00686
 45 Cu    0.01226   -0.01474   -0.01130
 46 Cu    0.00974   -0.00561   -0.00921
 47 Cu    0.01224   -0.01851   -0.01425
 48 H     0.05497    0.06713    0.12250
 49 H    -0.41387    0.46090   -0.46293
 50 H     0.09863    0.07515    0.11169
 51 H    -0.01754    0.02202   -0.00155
 52 H    -0.00556    0.01130    0.00618
 53 H    -0.01058   -0.02187    0.04105
 54 H    -0.01458   -0.01367    0.01295
 55 H    -0.02658    0.01329    0.00459
 56 H    -0.04759    0.00644   -0.00215
 57 H     0.00961   -0.01212    0.00162
 58 H     0.00123   -0.00493    0.00795
 59 H    -0.00165   -0.00460    0.01291
 60 H    -0.00938   -0.01362   -0.00697
 61 H     0.00085   -0.00517   -0.00142
 62 H     0.01121   -0.00944    0.00601
 63 H    -0.02245    0.01882    0.01003
 64 H    -0.00198   -0.00373    0.00746
 65 H     0.00182   -0.00135    0.00568
 66 O     0.09749    0.07428    0.14391
 67 O    -0.01589    0.01813   -0.00199
 68 O     0.01620   -0.01245    0.00647
 69 O    -0.05353   -0.01260    0.01861
 70 O     0.00734   -0.00580    0.00334
 71 O    -0.00659   -0.01152   -0.00200
 72 O    -0.00074    0.00375    0.00905
 73 O    -0.00038   -0.00059    0.00484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158849    1.466188   14.197600    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448119    3.680847   14.183852    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749141    1.465373   14.197682    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030114    3.681339   14.206655    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335660    4.347141   16.398510    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030522    2.169627   16.336569    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736446    4.410400   16.267571    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473584    2.174023   16.283576    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737405    5.915195   14.192356    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021297    8.131028   14.191500    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303676    5.887083   14.218670    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584393    8.139552   14.182573    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593079    6.628065   16.274476    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301133    8.831339   16.295249    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029162    6.613846   16.308088    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304485    1.454077   14.194508    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588602    3.686618   14.178664    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181885    4.410759   16.257415    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611918    2.159910   16.296833    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163951    5.913107   14.187233    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452710    8.133611   14.177862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735603    8.851461   16.270489    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449836    6.633266   16.294209    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166989    8.847253   16.253637    ( 0.0000,  0.0000,  0.0000)
  48 H      0.368976    1.836058   19.633656    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992584    2.948320   17.541001    ( 0.0000,  0.0000,  0.0000)
  50 H      6.659005    2.517424   20.003255    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018669    4.585113   19.659872    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194828    4.434658   18.593553    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745839    3.986626   19.644479    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391354    4.927044   18.530804    ( 0.0000,  0.0000,  0.0000)
  55 H      4.784794    1.482793   20.287115    ( 0.0000,  0.0000,  0.0000)
  56 H      4.691972    3.061497   20.319603    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364673    6.175033   19.672095    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355262    7.074700   18.570206    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094966    6.814391   20.111887    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029153    9.006494   19.665064    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198055    8.950244   18.582025    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805914    8.466901   19.703301    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380582    9.323408   18.525408    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663571    5.876921   20.066758    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594619    7.603943   20.073834    ( 0.0000,  0.0000,  0.0000)
  66 O      7.580523    2.700154   19.583794    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034970    4.521484   19.582024    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368072    0.384496   19.532472    ( 0.0000,  0.0000,  0.0000)
  69 O      5.223035    2.292259   20.669892    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490258    7.019919   19.569540    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043058    8.900430   19.575298    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329874    4.851490   19.532329    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097435    6.750180   20.452079    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:59:39  -6.46   +inf  -270.003735    2             
iter:   2  00:00:45  -6.74  -4.28  -270.003775    2             
iter:   3  00:01:52  -7.47  -4.45  -270.003713    2             

Converged after 3 iterations.

Dipole moment: (42.784518, -3.590725, 0.078456) |e|*Ang

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

Kinetic:       -611.546021
Potential:     +457.937633
External:        +0.000000
XC:            -127.115705
Entropy (-ST):   -0.520648
Local:          +10.980704
--------------------------
Free energy:   -270.264037
Extrapolated:  -270.003713

Fermi level: -2.26068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52119    0.23280
  0   296     -2.49020    0.22712
  0   297     -2.34411    0.17432
  0   298     -2.01184    0.01917

  1   295     -2.59576    0.24153
  1   296     -2.54638    0.23642
  1   297     -2.44228    0.21502
  1   298     -2.36168    0.18326



Forces in eV/Ang:
  0 Cu    0.00241   -0.00822    0.03417
  1 Cu   -0.00066   -0.00296    0.05256
  2 Cu    0.00571   -0.00027    0.04117
  3 Cu   -0.00259   -0.00130    0.03631
  4 Cu    0.01477   -0.00459   -0.02827
  5 Cu   -0.00479    0.00483    0.01303
  6 Cu   -0.02324   -0.02612   -0.04497
  7 Cu    0.00546   -0.02506   -0.05441
  8 Cu    0.00662   -0.00644   -0.00416
  9 Cu    0.00352   -0.00519   -0.00616
 10 Cu    0.01399   -0.00298   -0.00438
 11 Cu    0.00902   -0.00379    0.00109
 12 Cu    0.04299   -0.07076    0.08008
 13 Cu    0.01849   -0.01961    0.00835
 14 Cu    0.01149   -0.01060   -0.01061
 15 Cu    0.02631   -0.01329   -0.01403
 16 Cu   -0.00390    0.00307    0.05083
 17 Cu    0.00606   -0.00239    0.04133
 18 Cu    0.00488    0.01024    0.02810
 19 Cu   -0.01291    0.00126    0.04345
 20 Cu   -0.00964   -0.05539   -0.00049
 21 Cu    0.01435   -0.01536   -0.01354
 22 Cu   -0.01753    0.01292   -0.06365
 23 Cu    0.00555   -0.00499   -0.00534
 24 Cu    0.00279   -0.00736   -0.00958
 25 Cu    0.00366   -0.01863    0.01482
 26 Cu    0.00211   -0.00638   -0.00848
 27 Cu    0.00601   -0.01522   -0.00654
 28 Cu    0.00681   -0.02602   -0.01837
 29 Cu    0.01485   -0.02720   -0.00627
 30 Cu   -0.00665    0.00141    0.05009
 31 Cu    0.00342   -0.00076    0.03954
 32 Cu    0.00823   -0.00546   -0.07814
 33 Cu    0.01385   -0.02869   -0.09960
 34 Cu    0.00166   -0.00742   -0.00975
 35 Cu    0.00488   -0.00227   -0.01036
 36 Cu    0.02257   -0.00665   -0.01474
 37 Cu    0.05546   -0.05667   -0.04430
 38 Cu    0.00184    0.00340    0.04388
 39 Cu    0.00867    0.00453    0.04969
 40 Cu   -0.00477   -0.01292   -0.05944
 41 Cu    0.01501   -0.02063   -0.07048
 42 Cu    0.00573   -0.00603   -0.03433
 43 Cu    0.00003   -0.00104   -0.00365
 44 Cu    0.00656   -0.00461   -0.01011
 45 Cu    0.01266   -0.01197   -0.01029
 46 Cu    0.00789   -0.00388   -0.00862
 47 Cu    0.01012   -0.01561   -0.01359
 48 H     0.05508    0.06874    0.12258
 49 H    -0.41326    0.46110   -0.46265
 50 H     0.10006    0.07577    0.11097
 51 H    -0.01567    0.02118   -0.00138
 52 H    -0.00567    0.01110    0.00801
 53 H    -0.01083   -0.02260    0.04136
 54 H    -0.01438   -0.01353    0.01189
 55 H    -0.02455    0.01371    0.00489
 56 H    -0.04746    0.00803   -0.00336
 57 H     0.00842   -0.01037    0.00170
 58 H     0.00117   -0.00477    0.00898
 59 H     0.00052   -0.00434    0.01209
 60 H    -0.00730   -0.01351   -0.00673
 61 H     0.00086   -0.00494    0.00071
 62 H     0.01086   -0.00988    0.00631
 63 H    -0.02258    0.01900    0.01134
 64 H    -0.00326   -0.00644    0.00657
 65 H     0.00109    0.00001    0.00504
 66 O     0.10190    0.07675    0.14399
 67 O    -0.01401    0.02192    0.00151
 68 O     0.01662   -0.01030    0.00588
 69 O    -0.04997   -0.02470    0.01597
 70 O     0.00532   -0.00589    0.00662
 71 O    -0.00515   -0.01337    0.00212
 72 O    -0.00083    0.00310    0.01014
 73 O     0.00071    0.00090    0.00649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158853    1.466183   14.197589    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448115    3.680838   14.183837    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749138    1.465367   14.197661    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030130    3.681331   14.206640    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335683    4.347137   16.398494    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030484    2.169613   16.336513    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736462    4.410382   16.267554    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473580    2.174016   16.283574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737414    5.915199   14.192338    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021308    8.131030   14.191478    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303687    5.887084   14.218651    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584404    8.139558   14.182564    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593086    6.628065   16.274463    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301140    8.831336   16.295235    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029175    6.613842   16.308059    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304496    1.454080   14.194504    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588604    3.686611   14.178650    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181873    4.410735   16.257439    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611933    2.159911   16.296817    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163945    5.913102   14.187221    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452710    8.133624   14.177852    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735611    8.851456   16.270470    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449841    6.633258   16.294183    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167002    8.847253   16.253657    ( 0.0000,  0.0000,  0.0000)
  48 H      0.369339    1.836261   19.633725    ( 0.0000,  0.0000,  0.0000)
  49 H      6.993024    2.948498   17.541058    ( 0.0000,  0.0000,  0.0000)
  50 H      6.659327    2.517553   20.003244    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018753    4.585216   19.659877    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194856    4.434961   18.593520    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746036    3.986640   19.644491    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391458    4.927159   18.530836    ( 0.0000,  0.0000,  0.0000)
  55 H      4.785160    1.483036   20.286997    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692276    3.061642   20.319511    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364670    6.175020   19.672055    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355259    7.074707   18.570182    ( 0.0000,  0.0000,  0.0000)
  59 H      6.094990    6.814383   20.111904    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029219    9.006515   19.665030    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198082    8.950243   18.581975    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805986    8.466845   19.703329    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380499    9.323503   18.525468    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663620    5.876918   20.066807    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594647    7.604049   20.073882    ( 0.0000,  0.0000,  0.0000)
  66 O      7.580945    2.700337   19.583808    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035009    4.521245   19.582029    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368158    0.384430   19.532541    ( 0.0000,  0.0000,  0.0000)
  69 O      5.223609    2.292251   20.669601    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490211    7.019900   19.569521    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043138    8.900527   19.575310    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330017    4.851614   19.532352    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097433    6.750194   20.452091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:45  -5.74   +inf  -270.004186    3             
iter:   2  00:06:51  -5.98  -3.92  -270.003842    2             
iter:   3  00:07:57  -6.66  -4.10  -270.003700    2             
iter:   4  00:09:04  -6.61  -4.46  -270.003651    2             
iter:   5  00:10:10  -7.23  -4.69  -270.003658    2             
iter:   6  00:11:16  -7.93  -5.05  -270.003659    2             

Converged after 6 iterations.

Dipole moment: (42.771624, -3.600442, 0.078451) |e|*Ang

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

Kinetic:       -611.572398
Potential:     +457.960632
External:        +0.000000
XC:            -127.111435
Entropy (-ST):   -0.520634
Local:          +10.979860
--------------------------
Free energy:   -270.263976
Extrapolated:  -270.003659

Fermi level: -2.26047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52098    0.23280
  0   296     -2.48999    0.22712
  0   297     -2.34389    0.17431
  0   298     -2.01167    0.01918

  1   295     -2.59553    0.24153
  1   296     -2.54617    0.23642
  1   297     -2.44216    0.21505
  1   298     -2.36150    0.18327



Forces in eV/Ang:
  0 Cu    0.00263   -0.00803    0.03391
  1 Cu   -0.00069   -0.00297    0.05222
  2 Cu    0.00566   -0.00012    0.04078
  3 Cu   -0.00239   -0.00121    0.03619
  4 Cu    0.01452   -0.00385   -0.02699
  5 Cu   -0.00441    0.00491    0.01397
  6 Cu   -0.02367   -0.02565   -0.04443
  7 Cu    0.00507   -0.02510   -0.05381
  8 Cu    0.00772   -0.00620   -0.00299
  9 Cu    0.00432   -0.00379   -0.00464
 10 Cu    0.01357   -0.00266   -0.00301
 11 Cu    0.00749   -0.00268    0.00243
 12 Cu    0.04153   -0.07031    0.07977
 13 Cu    0.01812   -0.01892    0.00800
 14 Cu    0.01094   -0.00910   -0.01172
 15 Cu    0.02746   -0.01267   -0.01523
 16 Cu   -0.00406    0.00295    0.05076
 17 Cu    0.00590   -0.00239    0.04136
 18 Cu    0.00494    0.01009    0.02843
 19 Cu   -0.01287    0.00126    0.04348
 20 Cu   -0.00993   -0.05589    0.00049
 21 Cu    0.01363   -0.01539   -0.01199
 22 Cu   -0.01719    0.01299   -0.06247
 23 Cu    0.00478   -0.00549   -0.00333
 24 Cu    0.00178   -0.00838   -0.00779
 25 Cu    0.00293   -0.01864    0.01619
 26 Cu    0.00245   -0.00739   -0.00704
 27 Cu    0.00664   -0.01553   -0.00716
 28 Cu    0.00593   -0.02680   -0.01853
 29 Cu    0.01321   -0.02768   -0.00628
 30 Cu   -0.00681    0.00156    0.04960
 31 Cu    0.00323   -0.00073    0.03900
 32 Cu    0.00825   -0.00558   -0.07781
 33 Cu    0.01457   -0.02799   -0.09863
 34 Cu    0.00097   -0.00745   -0.00858
 35 Cu    0.00565   -0.00121   -0.00946
 36 Cu    0.02470   -0.00488   -0.01582
 37 Cu    0.05459   -0.05670   -0.04480
 38 Cu    0.00194    0.00329    0.04404
 39 Cu    0.00879    0.00440    0.04993
 40 Cu   -0.00434   -0.01363   -0.05808
 41 Cu    0.01491   -0.02133   -0.06885
 42 Cu    0.00612   -0.00617   -0.03227
 43 Cu    0.00155   -0.00144   -0.00196
 44 Cu    0.00724   -0.00593   -0.00818
 45 Cu    0.01245   -0.01339   -0.01060
 46 Cu    0.00896   -0.00476   -0.00896
 47 Cu    0.01123   -0.01695   -0.01397
 48 H     0.05511    0.06647    0.12227
 49 H    -0.41366    0.46103   -0.46278
 50 H     0.10109    0.07568    0.10968
 51 H    -0.01811    0.02047   -0.00123
 52 H    -0.00554    0.00943    0.00646
 53 H    -0.01058   -0.02127    0.04128
 54 H    -0.01446   -0.01355    0.01165
 55 H    -0.02788    0.00703    0.00342
 56 H    -0.04436    0.00241   -0.00045
 57 H     0.00887   -0.01082    0.00197
 58 H     0.00093   -0.00476    0.00828
 59 H    -0.00098   -0.00430    0.01238
 60 H    -0.00824   -0.01359   -0.00635
 61 H     0.00093   -0.00519    0.00154
 62 H     0.01030   -0.01002    0.00627
 63 H    -0.02206    0.01841    0.01145
 64 H    -0.00329   -0.00534    0.00685
 65 H     0.00162   -0.00215    0.00520
 66 O     0.09648    0.07179    0.14216
 67 O    -0.01282    0.02083    0.00112
 68 O     0.01653   -0.00990    0.00412
 69 O    -0.05857   -0.01695    0.02244
 70 O     0.00797   -0.00671    0.00628
 71 O    -0.00695   -0.01362   -0.00173
 72 O    -0.00388    0.00202    0.01094
 73 O     0.00070    0.00465    0.00501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158858    1.466176   14.197579    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448110    3.680827   14.183825    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749134    1.465358   14.197638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030151    3.681321   14.206623    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335711    4.347126   16.398477    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030442    2.169594   16.336444    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736480    4.410360   16.267534    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473573    2.174002   16.283570    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737425    5.915204   14.192317    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021320    8.131035   14.191452    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303700    5.887085   14.218628    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584416    8.139567   14.182556    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593094    6.628066   16.274447    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301148    8.831337   16.295218    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029190    6.613838   16.308029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304508    1.454082   14.194501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588607    3.686602   14.178635    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181857    4.410703   16.257466    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611944    2.159909   16.296798    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163939    5.913095   14.187209    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452710    8.133640   14.177841    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735620    8.851452   16.270449    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449845    6.633250   16.294153    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167014    8.847256   16.253678    ( 0.0000,  0.0000,  0.0000)
  48 H      0.369759    1.836510   19.633801    ( 0.0000,  0.0000,  0.0000)
  49 H      6.993553    2.948715   17.541127    ( 0.0000,  0.0000,  0.0000)
  50 H      6.659712    2.517712   20.003220    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018845    4.585320   19.659887    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194892    4.435293   18.593480    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746271    3.986667   19.644505    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391587    4.927299   18.530860    ( 0.0000,  0.0000,  0.0000)
  55 H      4.785617    1.483329   20.286875    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692637    3.061832   20.319392    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364664    6.175014   19.672012    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355253    7.074718   18.570148    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095015    6.814372   20.111919    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029305    9.006540   19.664995    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198122    8.950244   18.581920    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806062    8.466774   19.703364    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380412    9.323605   18.525543    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663669    5.876899   20.066859    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594685    7.604150   20.073936    ( 0.0000,  0.0000,  0.0000)
  66 O      7.581459    2.700522   19.583823    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035063    4.521010   19.582039    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368262    0.384369   19.532607    ( 0.0000,  0.0000,  0.0000)
  69 O      5.224258    2.292120   20.669273    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490166    7.019873   19.569516    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043222    8.900630   19.575337    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330171    4.851755   19.532389    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097440    6.750254   20.452107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:13:01  -6.04   +inf  -270.003649    2             
iter:   2  00:14:07  -6.77  -4.42  -270.003644    2             
iter:   3  00:15:13  -7.55  -4.43  -270.003592    2             

Converged after 3 iterations.

Dipole moment: (42.756443, -3.609921, 0.078509) |e|*Ang

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

Kinetic:       -611.668950
Potential:     +458.046005
External:        +0.000000
XC:            -127.102251
Entropy (-ST):   -0.520654
Local:          +10.981931
--------------------------
Free energy:   -270.263919
Extrapolated:  -270.003592

Fermi level: -2.26013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52064    0.23280
  0   296     -2.48962    0.22711
  0   297     -2.34352    0.17430
  0   298     -2.01126    0.01916

  1   295     -2.59516    0.24153
  1   296     -2.54581    0.23642
  1   297     -2.44184    0.21506
  1   298     -2.36112    0.18325



Forces in eV/Ang:
  0 Cu    0.00309   -0.00827    0.03480
  1 Cu   -0.00193   -0.00293    0.05394
  2 Cu    0.00609   -0.00075    0.04257
  3 Cu   -0.00124   -0.00079    0.03833
  4 Cu    0.01370   -0.00274   -0.02746
  5 Cu   -0.00416    0.00576    0.01315
  6 Cu   -0.02449   -0.02488   -0.04483
  7 Cu    0.00450   -0.02454   -0.05509
  8 Cu    0.00804   -0.00561   -0.00366
  9 Cu    0.00511   -0.00226   -0.00540
 10 Cu    0.01369   -0.00147   -0.00326
 11 Cu    0.00604   -0.00170    0.00230
 12 Cu    0.04203   -0.06761    0.08040
 13 Cu    0.01615   -0.01890    0.00798
 14 Cu    0.01006   -0.00728   -0.01092
 15 Cu    0.02761   -0.01150   -0.01354
 16 Cu   -0.00526    0.00398    0.05218
 17 Cu    0.00523   -0.00221    0.04270
 18 Cu    0.00519    0.01039    0.03079
 19 Cu   -0.01284    0.00093    0.04415
 20 Cu   -0.00968   -0.05663   -0.00063
 21 Cu    0.01239   -0.01584   -0.01262
 22 Cu   -0.01638    0.01318   -0.06282
 23 Cu    0.00393   -0.00662   -0.00261
 24 Cu    0.00157   -0.00948   -0.00655
 25 Cu    0.00237   -0.01878    0.01699
 26 Cu    0.00262   -0.00853   -0.00654
 27 Cu    0.00693   -0.01602   -0.00506
 28 Cu    0.00561   -0.02876   -0.01724
 29 Cu    0.01224   -0.02811   -0.00471
 30 Cu   -0.00771    0.00050    0.05042
 31 Cu    0.00331   -0.00065    0.04111
 32 Cu    0.00858   -0.00574   -0.07848
 33 Cu    0.01626   -0.02707   -0.09883
 34 Cu    0.00039   -0.00717   -0.00877
 35 Cu    0.00627   -0.00024   -0.00989
 36 Cu    0.02524   -0.00388   -0.01318
 37 Cu    0.05618   -0.05575   -0.04418
 38 Cu    0.00290    0.00400    0.04681
 39 Cu    0.00942    0.00397    0.05163
 40 Cu   -0.00414   -0.01478   -0.05850
 41 Cu    0.01445   -0.02265   -0.06975
 42 Cu    0.00656   -0.00687   -0.03224
 43 Cu    0.00287   -0.00182   -0.00187
 44 Cu    0.00711   -0.00764   -0.00776
 45 Cu    0.01264   -0.01485   -0.00926
 46 Cu    0.00948   -0.00582   -0.00703
 47 Cu    0.01122   -0.01869   -0.01243
 48 H     0.05966    0.06452    0.12318
 49 H    -0.41187    0.46183   -0.46296
 50 H     0.10323    0.07601    0.10939
 51 H    -0.01970    0.02054   -0.00141
 52 H    -0.00550    0.01065    0.00496
 53 H    -0.00953   -0.02161    0.04157
 54 H    -0.01359   -0.01279    0.01192
 55 H    -0.02925   -0.00362   -0.00233
 56 H    -0.03571   -0.00665    0.00175
 57 H     0.00931   -0.01116    0.00189
 58 H     0.00089   -0.00483    0.00833
 59 H    -0.00105   -0.00388    0.01237
 60 H    -0.00902   -0.01325   -0.00597
 61 H     0.00101   -0.00518    0.00315
 62 H     0.01119   -0.00965    0.00622
 63 H    -0.02214    0.01879    0.01161
 64 H    -0.00249   -0.00332    0.00761
 65 H     0.00182   -0.00196    0.00529
 66 O     0.10475    0.07982    0.14981
 67 O    -0.01320    0.02687    0.00066
 68 O     0.01825   -0.00913    0.00246
 69 O    -0.04226   -0.02000    0.00934
 70 O     0.00779   -0.00724    0.00562
 71 O    -0.00873   -0.01346   -0.00192
 72 O     0.00140    0.00304    0.01134
 73 O     0.00119    0.00392    0.00659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158867    1.466171   14.197564    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448110    3.680825   14.183809    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749128    1.465355   14.197611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030163    3.681316   14.206604    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335748    4.347129   16.398463    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030381    2.169569   16.336360    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736493    4.410348   16.267517    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473565    2.173992   16.283577    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737430    5.915201   14.192298    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021332    8.131033   14.191434    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303712    5.887087   14.218607    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584430    8.139570   14.182553    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593107    6.628065   16.274444    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301157    8.831327   16.295210    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029201    6.613831   16.308009    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304518    1.454084   14.194498    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588614    3.686598   14.178616    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181840    4.410671   16.257518    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611964    2.159914   16.296782    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163941    5.913083   14.187200    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452710    8.133645   14.177835    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735631    8.851437   16.270438    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449854    6.633233   16.294136    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167028    8.847248   16.253715    ( 0.0000,  0.0000,  0.0000)
  48 H      0.370284    1.836796   19.633890    ( 0.0000,  0.0000,  0.0000)
  49 H      6.994207    2.948986   17.541213    ( 0.0000,  0.0000,  0.0000)
  50 H      6.660190    2.517910   20.003176    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018935    4.585424   19.659900    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194939    4.435667   18.593422    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746559    3.986709   19.644523    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391754    4.927479   18.530879    ( 0.0000,  0.0000,  0.0000)
  55 H      4.786169    1.483588   20.286702    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693140    3.061997   20.319262    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364659    6.175016   19.671964    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355243    7.074732   18.570103    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095040    6.814361   20.111931    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029407    9.006572   19.664965    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198178    8.950250   18.581876    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806145    8.466691   19.703410    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380322    9.323714   18.525638    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663725    5.876878   20.066922    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594737    7.604246   20.074001    ( 0.0000,  0.0000,  0.0000)
  66 O      7.582146    2.700777   19.583901    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035135    4.520831   19.582052    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368402    0.384323   19.532653    ( 0.0000,  0.0000,  0.0000)
  69 O      5.225130    2.291820   20.668796    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490119    7.019831   19.569522    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043297    8.900739   19.575378    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330378    4.851925   19.532447    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097461    6.750361   20.452141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:19:58  -5.06   +inf  -270.004581    2             
iter:   2  00:21:04  -5.95  -3.96  -270.004029    2             
iter:   3  00:22:10  -6.43  -4.13  -270.003672    2             
iter:   4  00:23:16  -5.92  -4.43  -270.003477    2             
iter:   5  00:24:22  -7.36  -4.84  -270.003480    2             
iter:   6  00:25:29  -7.36  -5.10  -270.003474    2             
iter:   7  00:26:35  -8.42  -5.13  -270.003473    2             

Converged after 7 iterations.

Dipole moment: (42.733895, -3.619789, 0.078827) |e|*Ang

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

Kinetic:       -611.624199
Potential:     +458.007026
External:        +0.000000
XC:            -127.105923
Entropy (-ST):   -0.520645
Local:          +10.979946
--------------------------
Free energy:   -270.263795
Extrapolated:  -270.003473

Fermi level: -2.26034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52084    0.23280
  0   296     -2.48985    0.22712
  0   297     -2.34374    0.17430
  0   298     -2.01148    0.01917

  1   295     -2.59540    0.24153
  1   296     -2.54604    0.23642
  1   297     -2.44199    0.21504
  1   298     -2.36134    0.18326



Forces in eV/Ang:
  0 Cu    0.00277   -0.00814    0.03332
  1 Cu   -0.00120   -0.00278    0.05186
  2 Cu    0.00590   -0.00039    0.04045
  3 Cu   -0.00195   -0.00089    0.03589
  4 Cu    0.01416   -0.00315   -0.02740
  5 Cu   -0.00426    0.00519    0.01334
  6 Cu   -0.02412   -0.02521   -0.04501
  7 Cu    0.00479   -0.02489   -0.05459
  8 Cu    0.00805   -0.00593   -0.00285
  9 Cu    0.00467   -0.00277   -0.00420
 10 Cu    0.01338   -0.00220   -0.00295
 11 Cu    0.00671   -0.00186    0.00289
 12 Cu    0.04092   -0.06984    0.08012
 13 Cu    0.01819   -0.01816    0.00806
 14 Cu    0.01056   -0.00800   -0.01147
 15 Cu    0.02785   -0.01189   -0.01552
 16 Cu   -0.00459    0.00336    0.05029
 17 Cu    0.00565   -0.00247    0.04096
 18 Cu    0.00503    0.01022    0.02842
 19 Cu   -0.01290    0.00094    0.04284
 20 Cu   -0.00988   -0.05635   -0.00013
 21 Cu    0.01301   -0.01557   -0.01241
 22 Cu   -0.01679    0.01313   -0.06286
 23 Cu    0.00428   -0.00603   -0.00252
 24 Cu    0.00147   -0.00917   -0.00697
 25 Cu    0.00263   -0.01870    0.01696
 26 Cu    0.00263   -0.00820   -0.00649
 27 Cu    0.00698   -0.01593   -0.00679
 28 Cu    0.00583   -0.02744   -0.01838
 29 Cu    0.01256   -0.02836   -0.00598
 30 Cu   -0.00720    0.00114    0.04889
 31 Cu    0.00328   -0.00052    0.03870
 32 Cu    0.00840   -0.00567   -0.07841
 33 Cu    0.01541   -0.02743   -0.09905
 34 Cu    0.00073   -0.00730   -0.00830
 35 Cu    0.00607   -0.00047   -0.00925
 36 Cu    0.02579   -0.00365   -0.01553
 37 Cu    0.05385   -0.05653   -0.04489
 38 Cu    0.00238    0.00357    0.04409
 39 Cu    0.00906    0.00406    0.04971
 40 Cu   -0.00411   -0.01430   -0.05834
 41 Cu    0.01466   -0.02205   -0.06929
 42 Cu    0.00636   -0.00644   -0.03234
 43 Cu    0.00235   -0.00171   -0.00122
 44 Cu    0.00732   -0.00704   -0.00755
 45 Cu    0.01238   -0.01442   -0.01064
 46 Cu    0.00925   -0.00577   -0.00866
 47 Cu    0.01129   -0.01803   -0.01425
 48 H     0.05929    0.05938    0.12268
 49 H    -0.41312    0.46154   -0.46285
 50 H     0.10611    0.07594    0.10652
 51 H    -0.02066    0.01941   -0.00081
 52 H    -0.00542    0.00782    0.00607
 53 H    -0.01017   -0.02063    0.04147
 54 H    -0.01428   -0.01340    0.01367
 55 H    -0.04019   -0.01942   -0.00804
 56 H    -0.02814   -0.01983    0.00969
 57 H     0.00989   -0.01180    0.00252
 58 H     0.00097   -0.00487    0.01053
 59 H    -0.00122   -0.00347    0.01228
 60 H    -0.01021   -0.01347   -0.00559
 61 H     0.00056   -0.00563    0.00684
 62 H     0.01182   -0.00724    0.00575
 63 H    -0.02142    0.01790    0.00997
 64 H    -0.00238   -0.00118    0.00863
 65 H     0.00072   -0.00170    0.00399
 66 O     0.08617    0.07610    0.14350
 67 O    -0.00939    0.02225    0.00147
 68 O     0.01388   -0.01256    0.00573
 69 O    -0.06381    0.03730    0.02836
 70 O     0.00871   -0.00575    0.00290
 71 O    -0.00585   -0.01511   -0.00974
 72 O    -0.00482    0.00169    0.00834
 73 O    -0.00003   -0.00058    0.00348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158879    1.466164   14.197551    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448111    3.680829   14.183803    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749119    1.465351   14.197585    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030173    3.681315   14.206590    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335784    4.347125   16.398452    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030317    2.169544   16.336259    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736506    4.410343   16.267499    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473557    2.173980   16.283580    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737433    5.915195   14.192284    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021343    8.131027   14.191421    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303724    5.887088   14.218591    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584448    8.139569   14.182558    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593125    6.628061   16.274441    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301168    8.831316   16.295201    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029208    6.613817   16.307992    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304529    1.454085   14.194500    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588627    3.686599   14.178598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181829    4.410641   16.257578    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611971    2.159918   16.296762    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163950    5.913066   14.187199    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452712    8.133643   14.177835    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735641    8.851412   16.270427    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449866    6.633205   16.294120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167043    8.847233   16.253752    ( 0.0000,  0.0000,  0.0000)
  48 H      0.370929    1.837070   19.633987    ( 0.0000,  0.0000,  0.0000)
  49 H      6.994994    2.949323   17.541313    ( 0.0000,  0.0000,  0.0000)
  50 H      6.660805    2.518153   20.003082    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019012    4.585517   19.659925    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195001    4.436057   18.593354    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746903    3.986778   19.644543    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391959    4.927701   18.530908    ( 0.0000,  0.0000,  0.0000)
  55 H      4.786719    1.483641   20.286410    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693885    3.061997   20.319199    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364661    6.175022   19.671919    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355230    7.074751   18.570067    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095063    6.814352   20.111939    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029516    9.006611   19.664944    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198251    8.950259   18.581885    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806242    8.466617   19.703462    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380239    9.323820   18.525742    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663792    5.876875   20.067008    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594794    7.604339   20.074065    ( 0.0000,  0.0000,  0.0000)
  66 O      7.582847    2.701084   19.583992    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035268    4.520669   19.582078    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368544    0.384263   19.532704    ( 0.0000,  0.0000,  0.0000)
  69 O      5.226049    2.291900   20.668331    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490081    7.019788   19.569511    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043393    8.900838   19.575355    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330588    4.852116   19.532501    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097486    6.750477   20.452163    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:20  -6.05   +inf  -270.003477    2             
iter:   2  00:29:26  -7.26  -4.52  -270.003414    2             
iter:   3  00:30:33  -7.27  -4.68  -270.003376    2             
iter:   4  00:31:39  -7.30  -4.79  -270.003369    2             
iter:   5  00:32:45  -7.24  -4.90  -270.003375    2             
iter:   6  00:33:52  -8.15  -5.11  -270.003370    2             

Converged after 6 iterations.

Dipole moment: (42.711953, -3.628525, 0.079020) |e|*Ang

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

Kinetic:       -611.618444
Potential:     +458.002185
External:        +0.000000
XC:            -127.107239
Entropy (-ST):   -0.520639
Local:          +10.980447
--------------------------
Free energy:   -270.263690
Extrapolated:  -270.003370

Fermi level: -2.26023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52073    0.23280
  0   296     -2.48974    0.22712
  0   297     -2.34362    0.17430
  0   298     -2.01137    0.01917

  1   295     -2.59529    0.24153
  1   296     -2.54593    0.23642
  1   297     -2.44187    0.21503
  1   298     -2.36124    0.18326



Forces in eV/Ang:
  0 Cu    0.00279   -0.00821    0.03320
  1 Cu   -0.00122   -0.00273    0.05179
  2 Cu    0.00589   -0.00049    0.04052
  3 Cu   -0.00194   -0.00079    0.03591
  4 Cu    0.01403   -0.00293   -0.02753
  5 Cu   -0.00444    0.00513    0.01320
  6 Cu   -0.02403   -0.02510   -0.04513
  7 Cu    0.00495   -0.02495   -0.05476
  8 Cu    0.00776   -0.00603   -0.00330
  9 Cu    0.00461   -0.00236   -0.00451
 10 Cu    0.01341   -0.00215   -0.00332
 11 Cu    0.00686   -0.00165    0.00314
 12 Cu    0.03986   -0.07060    0.08043
 13 Cu    0.01914   -0.01764    0.00876
 14 Cu    0.01131   -0.00796   -0.01063
 15 Cu    0.02839   -0.01175   -0.01567
 16 Cu   -0.00460    0.00348    0.05018
 17 Cu    0.00558   -0.00253    0.04097
 18 Cu    0.00505    0.01031    0.02836
 19 Cu   -0.01279    0.00083    0.04265
 20 Cu   -0.00965   -0.05645   -0.00018
 21 Cu    0.01302   -0.01553   -0.01248
 22 Cu   -0.01663    0.01326   -0.06283
 23 Cu    0.00416   -0.00613   -0.00269
 24 Cu    0.00160   -0.00940   -0.00721
 25 Cu    0.00267   -0.01872    0.01676
 26 Cu    0.00269   -0.00834   -0.00684
 27 Cu    0.00691   -0.01570   -0.00722
 28 Cu    0.00595   -0.02667   -0.01804
 29 Cu    0.01245   -0.02878   -0.00585
 30 Cu   -0.00720    0.00101    0.04876
 31 Cu    0.00332   -0.00044    0.03871
 32 Cu    0.00843   -0.00579   -0.07842
 33 Cu    0.01548   -0.02728   -0.09911
 34 Cu    0.00094   -0.00720   -0.00811
 35 Cu    0.00595   -0.00039   -0.00962
 36 Cu    0.02606   -0.00318   -0.01598
 37 Cu    0.05218   -0.05704   -0.04461
 38 Cu    0.00237    0.00367    0.04419
 39 Cu    0.00903    0.00399    0.04968
 40 Cu   -0.00420   -0.01450   -0.05824
 41 Cu    0.01454   -0.02224   -0.06931
 42 Cu    0.00622   -0.00640   -0.03232
 43 Cu    0.00242   -0.00164   -0.00156
 44 Cu    0.00708   -0.00742   -0.00796
 45 Cu    0.01269   -0.01457   -0.01089
 46 Cu    0.00941   -0.00610   -0.00878
 47 Cu    0.01077   -0.01825   -0.01476
 48 H     0.05935    0.05912    0.12269
 49 H    -0.41291    0.46174   -0.46284
 50 H     0.10584    0.07565    0.10619
 51 H    -0.01861    0.01887   -0.00078
 52 H    -0.00555    0.00722    0.00758
 53 H    -0.01035   -0.02086    0.04166
 54 H    -0.01410   -0.01338    0.01506
 55 H    -0.03819   -0.01653   -0.00650
 56 H    -0.03048   -0.01628    0.00818
 57 H     0.01062   -0.01251    0.00283
 58 H     0.00100   -0.00487    0.01144
 59 H    -0.00096   -0.00282    0.01221
 60 H    -0.01090   -0.01320   -0.00532
 61 H     0.00104   -0.00543    0.00547
 62 H     0.01233   -0.00601    0.00563
 63 H    -0.02120    0.01771    0.00822
 64 H    -0.00244    0.00022    0.00923
 65 H     0.00026   -0.00116    0.00328
 66 O     0.08602    0.07381    0.14243
 67 O    -0.01148    0.02393   -0.00002
 68 O     0.01197   -0.01375    0.00868
 69 O    -0.06709    0.03236    0.03078
 70 O     0.00849   -0.00420    0.00189
 71 O    -0.00476   -0.01413   -0.00747
 72 O    -0.00439    0.00232    0.00698
 73 O    -0.00035   -0.00403    0.00378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158893    1.466153   14.197536    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448112    3.680842   14.183803    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749106    1.465348   14.197555    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030182    3.681320   14.206583    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335808    4.347104   16.398448    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030260    2.169525   16.336148    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736526    4.410342   16.267490    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473555    2.173968   16.283576    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737431    5.915183   14.192274    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021354    8.131014   14.191411    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303737    5.887090   14.218578    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584471    8.139562   14.182568    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593148    6.628058   16.274436    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301182    8.831313   16.295194    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029211    6.613790   16.307979    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304542    1.454087   14.194510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588643    3.686604   14.178578    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181825    4.410617   16.257642    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611948    2.159916   16.296742    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163967    5.913045   14.187206    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452712    8.133629   14.177840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735654    8.851376   16.270415    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449881    6.633161   16.294104    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167053    8.847209   16.253785    ( 0.0000,  0.0000,  0.0000)
  48 H      0.371697    1.837326   19.634089    ( 0.0000,  0.0000,  0.0000)
  49 H      6.995924    2.949736   17.541430    ( 0.0000,  0.0000,  0.0000)
  50 H      6.661560    2.518439   20.002930    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019098    4.585591   19.659962    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195079    4.436447   18.593292    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747304    3.986876   19.644564    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392208    4.927969   18.530962    ( 0.0000,  0.0000,  0.0000)
  55 H      4.787283    1.483505   20.286010    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694863    3.061855   20.319194    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364679    6.175027   19.671880    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355216    7.074775   18.570051    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095087    6.814352   20.111940    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029623    9.006658   19.664937    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198349    8.950274   18.581939    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806357    8.466569   19.703520    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380173    9.323915   18.525834    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663872    5.876907   20.067125    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594851    7.604432   20.074119    ( 0.0000,  0.0000,  0.0000)
  66 O      7.583547    2.701423   19.584084    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035443    4.520544   19.582103    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368669    0.384177   19.532788    ( 0.0000,  0.0000,  0.0000)
  69 O      5.226977    2.292341   20.667912    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490051    7.019762   19.569473    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043527    8.900938   19.575284    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330805    4.852334   19.532537    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097510    6.750561   20.452175    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:35:37  -5.80   +inf  -270.003410    2             
iter:   2  00:36:43  -7.07  -4.43  -270.003300    2             
iter:   3  00:37:49  -7.10  -4.58  -270.003278    2             
iter:   4  00:38:55  -6.37  -4.61  -270.003251    2             
iter:   5  00:40:02  -7.61  -4.80  -270.003249    2             

Converged after 5 iterations.

Dipole moment: (42.691348, -3.638359, 0.079343) |e|*Ang

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

Kinetic:       -611.600240
Potential:     +457.985807
External:        +0.000000
XC:            -127.111840
Entropy (-ST):   -0.520631
Local:          +10.983339
--------------------------
Free energy:   -270.263565
Extrapolated:  -270.003249

Fermi level: -2.25982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52033    0.23280
  0   296     -2.48932    0.22712
  0   297     -2.34321    0.17430
  0   298     -2.01098    0.01917

  1   295     -2.59485    0.24153
  1   296     -2.54550    0.23642
  1   297     -2.44147    0.21504
  1   298     -2.36084    0.18327



Forces in eV/Ang:
  0 Cu    0.00287   -0.00814    0.03396
  1 Cu   -0.00116   -0.00295    0.05270
  2 Cu    0.00580   -0.00042    0.04147
  3 Cu   -0.00201   -0.00097    0.03687
  4 Cu    0.01403   -0.00311   -0.02743
  5 Cu   -0.00460    0.00517    0.01313
  6 Cu   -0.02387   -0.02528   -0.04498
  7 Cu    0.00513   -0.02488   -0.05468
  8 Cu    0.00744   -0.00604   -0.00379
  9 Cu    0.00456   -0.00285   -0.00525
 10 Cu    0.01369   -0.00213   -0.00360
 11 Cu    0.00708   -0.00207    0.00253
 12 Cu    0.04102   -0.07018    0.07997
 13 Cu    0.01769   -0.01878    0.00756
 14 Cu    0.01115   -0.00839   -0.01143
 15 Cu    0.02799   -0.01222   -0.01527
 16 Cu   -0.00455    0.00348    0.05104
 17 Cu    0.00547   -0.00235    0.04182
 18 Cu    0.00509    0.01028    0.02919
 19 Cu   -0.01265    0.00104    0.04341
 20 Cu   -0.00946   -0.05626   -0.00025
 21 Cu    0.01319   -0.01556   -0.01245
 22 Cu   -0.01662    0.01320   -0.06286
 23 Cu    0.00442   -0.00597   -0.00349
 24 Cu    0.00174   -0.00896   -0.00769
 25 Cu    0.00265   -0.01874    0.01614
 26 Cu    0.00248   -0.00794   -0.00757
 27 Cu    0.00662   -0.01533   -0.00742
 28 Cu    0.00587   -0.02681   -0.01850
 29 Cu    0.01269   -0.02824   -0.00623
 30 Cu   -0.00719    0.00100    0.04963
 31 Cu    0.00331   -0.00061    0.03969
 32 Cu    0.00842   -0.00574   -0.07828
 33 Cu    0.01534   -0.02750   -0.09908
 34 Cu    0.00086   -0.00724   -0.00884
 35 Cu    0.00570   -0.00081   -0.01022
 36 Cu    0.02498   -0.00453   -0.01580
 37 Cu    0.05374   -0.05696   -0.04488
 38 Cu    0.00227    0.00361    0.04514
 39 Cu    0.00899    0.00415    0.05045
 40 Cu   -0.00436   -0.01435   -0.05822
 41 Cu    0.01456   -0.02208   -0.06939
 42 Cu    0.00607   -0.00646   -0.03237
 43 Cu    0.00211   -0.00147   -0.00245
 44 Cu    0.00702   -0.00704   -0.00864
 45 Cu    0.01270   -0.01389   -0.01063
 46 Cu    0.00935   -0.00536   -0.00895
 47 Cu    0.01071   -0.01755   -0.01465
 48 H     0.05922    0.06335    0.12319
 49 H    -0.41120    0.46272   -0.46262
 50 H     0.10257    0.07674    0.10807
 51 H    -0.01522    0.01861   -0.00079
 52 H    -0.00518    0.00788    0.00863
 53 H    -0.01085   -0.02217    0.04211
 54 H    -0.01339   -0.01276    0.01451
 55 H    -0.02600    0.00301    0.00034
 56 H    -0.03948    0.00258   -0.00033
 57 H     0.01071   -0.01242    0.00273
 58 H     0.00083   -0.00481    0.01081
 59 H    -0.00044   -0.00239    0.01192
 60 H    -0.01013   -0.01295   -0.00583
 61 H     0.00211   -0.00505    0.00070
 62 H     0.01194   -0.00698    0.00587
 63 H    -0.02105    0.01766    0.00796
 64 H    -0.00286   -0.00027    0.00907
 65 H     0.00045   -0.00120    0.00276
 66 O     0.09317    0.08011    0.14701
 67 O    -0.01367    0.03044   -0.00088
 68 O     0.01326   -0.01260    0.00825
 69 O    -0.05465    0.01806    0.02133
 70 O     0.00785   -0.00351    0.00242
 71 O    -0.00370   -0.01135   -0.00396
 72 O    -0.00006    0.00265    0.00791
 73 O    -0.00012   -0.00506    0.00523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158904    1.466139   14.197513    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448113    3.680861   14.183803    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749092    1.465345   14.197518    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030193    3.681328   14.206579    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335833    4.347069   16.398447    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030190    2.169496   16.336005    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736553    4.410343   16.267484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473554    2.173949   16.283572    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737427    5.915165   14.192260    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021366    8.130998   14.191401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303752    5.887091   14.218560    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584495    8.139553   14.182575    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593173    6.628060   16.274424    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301200    8.831318   16.295186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029213    6.613754   16.307967    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304558    1.454089   14.194520    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588659    3.686610   14.178547    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181815    4.410579   16.257718    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611906    2.159910   16.296720    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163988    5.913020   14.187211    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452711    8.133604   14.177841    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735671    8.851335   16.270405    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449901    6.633108   16.294088    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167055    8.847183   16.253813    ( 0.0000,  0.0000,  0.0000)
  48 H      0.372612    1.837625   19.634195    ( 0.0000,  0.0000,  0.0000)
  49 H      6.997073    2.950262   17.541577    ( 0.0000,  0.0000,  0.0000)
  50 H      6.662442    2.518795   20.002729    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019248    4.585633   19.660017    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195188    4.436835   18.593257    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747769    3.986997   19.644593    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392527    4.928310   18.531042    ( 0.0000,  0.0000,  0.0000)
  55 H      4.788046    1.483411   20.285578    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696006    3.061809   20.319138    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364721    6.175033   19.671851    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355197    7.074807   18.570051    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095120    6.814371   20.111927    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029745    9.006718   19.664942    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198500    8.950306   18.581978    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806489    8.466549   19.703590    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380140    9.323987   18.525899    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663961    5.876976   20.067278    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594912    7.604521   20.074152    ( 0.0000,  0.0000,  0.0000)
  66 O      7.584339    2.701894   19.584237    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035643    4.520560   19.582115    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368792    0.384076   19.532909    ( 0.0000,  0.0000,  0.0000)
  69 O      5.228091    2.293039   20.667416    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490023    7.019772   19.569405    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043730    8.901079   19.575204    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331095    4.852590   19.532563    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097536    6.750578   20.452197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:43:47  -5.70   +inf  -270.003238    2             
iter:   2  00:44:54  -6.64  -4.26  -270.003096    2             
iter:   3  00:46:00  -7.16  -4.40  -270.003076    2             
iter:   4  00:47:06  -6.48  -4.63  -270.003053    2             
iter:   5  00:48:12  -6.96  -4.82  -270.003050    2             
iter:   6  00:49:19  -7.70  -4.93  -270.003045    2             

Converged after 6 iterations.

Dipole moment: (42.668848, -3.652357, 0.079482) |e|*Ang

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

Kinetic:       -611.604999
Potential:     +457.993576
External:        +0.000000
XC:            -127.112848
Entropy (-ST):   -0.520632
Local:          +10.981542
--------------------------
Free energy:   -270.263361
Extrapolated:  -270.003045

Fermi level: -2.25998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52046    0.23279
  0   296     -2.48947    0.22712
  0   297     -2.34336    0.17429
  0   298     -2.01112    0.01917

  1   295     -2.59504    0.24153
  1   296     -2.54568    0.23642
  1   297     -2.44159    0.21502
  1   298     -2.36099    0.18326



Forces in eV/Ang:
  0 Cu    0.00291   -0.00808    0.03290
  1 Cu   -0.00116   -0.00302    0.05168
  2 Cu    0.00583   -0.00038    0.04053
  3 Cu   -0.00204   -0.00100    0.03574
  4 Cu    0.01400   -0.00309   -0.02787
  5 Cu   -0.00462    0.00518    0.01260
  6 Cu   -0.02393   -0.02540   -0.04544
  7 Cu    0.00527   -0.02488   -0.05510
  8 Cu    0.00755   -0.00602   -0.00317
  9 Cu    0.00436   -0.00306   -0.00466
 10 Cu    0.01338   -0.00236   -0.00329
 11 Cu    0.00723   -0.00205    0.00301
 12 Cu    0.03992   -0.07143    0.08016
 13 Cu    0.01890   -0.01872    0.00970
 14 Cu    0.01147   -0.00896   -0.01091
 15 Cu    0.02807   -0.01295   -0.01424
 16 Cu   -0.00460    0.00345    0.04988
 17 Cu    0.00539   -0.00231    0.04086
 18 Cu    0.00514    0.01025    0.02821
 19 Cu   -0.01258    0.00104    0.04227
 20 Cu   -0.00936   -0.05616   -0.00060
 21 Cu    0.01324   -0.01560   -0.01289
 22 Cu   -0.01657    0.01330   -0.06326
 23 Cu    0.00456   -0.00594   -0.00316
 24 Cu    0.00176   -0.00897   -0.00723
 25 Cu    0.00272   -0.01866    0.01657
 26 Cu    0.00247   -0.00799   -0.00723
 27 Cu    0.00655   -0.01497   -0.00767
 28 Cu    0.00588   -0.02576   -0.01683
 29 Cu    0.01277   -0.02783   -0.00600
 30 Cu   -0.00727    0.00101    0.04860
 31 Cu    0.00335   -0.00062    0.03873
 32 Cu    0.00831   -0.00578   -0.07864
 33 Cu    0.01546   -0.02754   -0.09949
 34 Cu    0.00102   -0.00722   -0.00826
 35 Cu    0.00579   -0.00091   -0.00976
 36 Cu    0.02568   -0.00435   -0.01650
 37 Cu    0.05221   -0.05849   -0.04359
 38 Cu    0.00229    0.00355    0.04415
 39 Cu    0.00900    0.00418    0.04944
 40 Cu   -0.00444   -0.01436   -0.05857
 41 Cu    0.01454   -0.02201   -0.06972
 42 Cu    0.00599   -0.00652   -0.03282
 43 Cu    0.00195   -0.00154   -0.00205
 44 Cu    0.00703   -0.00683   -0.00805
 45 Cu    0.01244   -0.01370   -0.00942
 46 Cu    0.00939   -0.00488   -0.00865
 47 Cu    0.01086   -0.01690   -0.01301
 48 H     0.05324    0.06940    0.12210
 49 H    -0.41161    0.46242   -0.46254
 50 H     0.09616    0.07463    0.11049
 51 H    -0.01298    0.01831   -0.00082
 52 H    -0.00549    0.00644    0.00942
 53 H    -0.01203   -0.02214    0.04175
 54 H    -0.01369   -0.01326    0.01332
 55 H    -0.01384    0.02862    0.01435
 56 H    -0.05894    0.02434   -0.01067
 57 H     0.01033   -0.01158    0.00273
 58 H     0.00058   -0.00459    0.00868
 59 H    -0.00056   -0.00209    0.01211
 60 H    -0.00789   -0.01264   -0.00589
 61 H     0.00271   -0.00451   -0.00438
 62 H     0.00966   -0.00889    0.00635
 63 H    -0.02070    0.01712    0.00973
 64 H    -0.00525   -0.00335    0.00721
 65 H     0.00100   -0.00260    0.00301
 66 O     0.10724    0.06247    0.13547
 67 O    -0.01914    0.02733   -0.00281
 68 O     0.01434   -0.00819    0.00493
 69 O    -0.06532   -0.06273    0.03174
 70 O     0.00893   -0.00403    0.00608
 71 O    -0.00757   -0.01152    0.00608
 72 O    -0.00329    0.00366    0.00862
 73 O     0.00195    0.00097    0.00605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158904    1.466138   14.197513    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448112    3.680861   14.183804    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749091    1.465344   14.197517    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030194    3.681329   14.206580    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335830    4.347063   16.398448    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030192    2.169495   16.336005    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736555    4.410341   16.267485    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473555    2.173946   16.283574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737428    5.915165   14.192260    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021366    8.130997   14.191403    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303752    5.887091   14.218560    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584496    8.139552   14.182575    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593173    6.628062   16.274423    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301200    8.831322   16.295190    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029213    6.613754   16.307968    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304559    1.454089   14.194522    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588659    3.686609   14.178547    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181816    4.410577   16.257718    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611899    2.159905   16.296723    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163989    5.913019   14.187212    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452711    8.133603   14.177842    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735671    8.851335   16.270409    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449902    6.633107   16.294089    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167054    8.847184   16.253816    ( 0.0000,  0.0000,  0.0000)
  48 H      0.372619    1.837651   19.634191    ( 0.0000,  0.0000,  0.0000)
  49 H      6.997106    2.950283   17.541581    ( 0.0000,  0.0000,  0.0000)
  50 H      6.662444    2.518801   20.002728    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019266    4.585626   19.660020    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195193    4.436828   18.593265    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747776    3.987001   19.644592    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392539    4.928321   18.531044    ( 0.0000,  0.0000,  0.0000)
  55 H      4.788112    1.483487   20.285611    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695980    3.061884   20.319102    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364725    6.175036   19.671853    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355196    7.074809   18.570048    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095121    6.814375   20.111924    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029755    9.006721   19.664944    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198511    8.950311   18.581961    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806486    8.466550   19.703593    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380149    9.323980   18.525897    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663956    5.876973   20.067279    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594915    7.604516   20.074149    ( 0.0000,  0.0000,  0.0000)
  66 O      7.584391    2.701869   19.584218    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035633    4.520576   19.582108    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368795    0.384084   19.532908    ( 0.0000,  0.0000,  0.0000)
  69 O      5.228093    2.292867   20.667431    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490026    7.019777   19.569411    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043730    8.901086   19.575230    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331099    4.852600   19.532563    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097542    6.750582   20.452200    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:53:09  -5.74   +inf  -270.003288    2             
iter:   2  00:54:15  -6.94  -4.43  -270.003130    2             
iter:   3  00:55:21  -6.99  -4.71  -270.003096    2             
iter:   4  00:56:27  -6.55  -4.68  -270.003053    2             
iter:   5  00:57:33  -7.94  -5.08  -270.003054    2             

Converged after 5 iterations.

Dipole moment: (42.667187, -3.653517, 0.079186) |e|*Ang

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

Kinetic:       -611.565156
Potential:     +457.960770
External:        +0.000000
XC:            -127.116948
Entropy (-ST):   -0.520629
Local:          +10.978595
--------------------------
Free energy:   -270.263368
Extrapolated:  -270.003054

Fermi level: -2.25978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52028    0.23280
  0   296     -2.48928    0.22712
  0   297     -2.34319    0.17430
  0   298     -2.01094    0.01917

  1   295     -2.59483    0.24153
  1   296     -2.54548    0.23642
  1   297     -2.44146    0.21505
  1   298     -2.36081    0.18327



Forces in eV/Ang:
  0 Cu    0.00277   -0.00806    0.03434
  1 Cu   -0.00097   -0.00300    0.05293
  2 Cu    0.00581   -0.00022    0.04154
  3 Cu   -0.00212   -0.00115    0.03703
  4 Cu    0.01431   -0.00340   -0.02712
  5 Cu   -0.00444    0.00500    0.01338
  6 Cu   -0.02394   -0.02555   -0.04480
  7 Cu    0.00512   -0.02493   -0.05412
  8 Cu    0.00776   -0.00608   -0.00290
  9 Cu    0.00441   -0.00357   -0.00429
 10 Cu    0.01335   -0.00261   -0.00330
 11 Cu    0.00713   -0.00229    0.00243
 12 Cu    0.04182   -0.06967    0.08055
 13 Cu    0.01738   -0.01906    0.00687
 14 Cu    0.01048   -0.00824   -0.01162
 15 Cu    0.02741   -0.01244   -0.01592
 16 Cu   -0.00441    0.00321    0.05132
 17 Cu    0.00561   -0.00233    0.04194
 18 Cu    0.00503    0.01018    0.02933
 19 Cu   -0.01281    0.00119    0.04382
 20 Cu   -0.00975   -0.05601    0.00008
 21 Cu    0.01334   -0.01556   -0.01221
 22 Cu   -0.01690    0.01308   -0.06278
 23 Cu    0.00474   -0.00558   -0.00315
 24 Cu    0.00154   -0.00868   -0.00735
 25 Cu    0.00274   -0.01861    0.01668
 26 Cu    0.00239   -0.00775   -0.00700
 27 Cu    0.00665   -0.01586   -0.00642
 28 Cu    0.00559   -0.02783   -0.01868
 29 Cu    0.01316   -0.02790   -0.00553
 30 Cu   -0.00710    0.00130    0.04993
 31 Cu    0.00322   -0.00073    0.03977
 32 Cu    0.00828   -0.00564   -0.07808
 33 Cu    0.01514   -0.02780   -0.09895
 34 Cu    0.00086   -0.00753   -0.00900
 35 Cu    0.00586   -0.00097   -0.00941
 36 Cu    0.02498   -0.00432   -0.01551
 37 Cu    0.05446   -0.05672   -0.04539
 38 Cu    0.00219    0.00345    0.04504
 39 Cu    0.00902    0.00429    0.05063
 40 Cu   -0.00421   -0.01401   -0.05806
 41 Cu    0.01476   -0.02167   -0.06910
 42 Cu    0.00620   -0.00641   -0.03236
 43 Cu    0.00181   -0.00151   -0.00150
 44 Cu    0.00741   -0.00644   -0.00793
 45 Cu    0.01224   -0.01424   -0.01094
 46 Cu    0.00899   -0.00517   -0.00817
 47 Cu    0.01138   -0.01770   -0.01474
 48 H     0.05204    0.06725    0.12187
 49 H    -0.41230    0.46257   -0.46250
 50 H     0.09603    0.07424    0.11027
 51 H    -0.01443    0.01852   -0.00084
 52 H    -0.00548    0.00557    0.00893
 53 H    -0.01342   -0.02242    0.04145
 54 H    -0.01464   -0.01404    0.01285
 55 H    -0.01887    0.02170    0.01262
 56 H    -0.05687    0.01734   -0.00771
 57 H     0.01009   -0.01163    0.00261
 58 H     0.00072   -0.00498    0.00895
 59 H    -0.00065   -0.00244    0.01206
 60 H    -0.00841   -0.01301   -0.00597
 61 H     0.00195   -0.00501   -0.00290
 62 H     0.00952   -0.00864    0.00605
 63 H    -0.02041    0.01671    0.00962
 64 H    -0.00520   -0.00330    0.00685
 65 H     0.00081   -0.00294    0.00278
 66 O     0.10560    0.06475    0.13622
 67 O    -0.01665    0.02603   -0.00180
 68 O     0.01527   -0.00948    0.00483
 69 O    -0.06370   -0.06039    0.03209
 70 O     0.00942   -0.00475    0.00538
 71 O    -0.00900   -0.01465    0.00363
 72 O    -0.00465    0.00335    0.00803
 73 O     0.00217   -0.00020    0.00522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158904    1.466137   14.197514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448111    3.680860   14.183808    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749089    1.465342   14.197517    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030195    3.681329   14.206582    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335831    4.347056   16.398452    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030190    2.169491   16.335997    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736556    4.410340   16.267486    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473554    2.173940   16.283574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737428    5.915164   14.192260    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021366    8.130997   14.191404    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303753    5.887092   14.218561    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584496    8.139551   14.182576    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593174    6.628062   16.274423    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301201    8.831324   16.295192    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029214    6.613753   16.307971    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304560    1.454088   14.194523    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588660    3.686609   14.178546    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181815    4.410574   16.257720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611892    2.159900   16.296724    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163989    5.913017   14.187215    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452712    8.133601   14.177844    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735670    8.851333   16.270412    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449902    6.633106   16.294092    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167053    8.847184   16.253817    ( 0.0000,  0.0000,  0.0000)
  48 H      0.372628    1.837695   19.634183    ( 0.0000,  0.0000,  0.0000)
  49 H      6.997172    2.950325   17.541588    ( 0.0000,  0.0000,  0.0000)
  50 H      6.662447    2.518811   20.002726    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019296    4.585612   19.660026    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195202    4.436811   18.593278    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747786    3.987008   19.644591    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392559    4.928342   18.531046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.788229    1.483619   20.285672    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695934    3.062014   20.319037    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364730    6.175042   19.671856    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355194    7.074813   18.570042    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095123    6.814381   20.111920    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029772    9.006725   19.664948    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198532    8.950320   18.581930    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806480    8.466554   19.703598    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380166    9.323966   18.525893    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663947    5.876968   20.067279    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594918    7.604504   20.074142    ( 0.0000,  0.0000,  0.0000)
  66 O      7.584491    2.701826   19.584182    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035619    4.520605   19.582097    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368802    0.384097   19.532905    ( 0.0000,  0.0000,  0.0000)
  69 O      5.228103    2.292531   20.667461    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490034    7.019787   19.569419    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043728    8.901090   19.575276    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331104    4.852617   19.532562    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097554    6.750587   20.452205    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:59:19  -6.99   +inf  -270.003053    2             
iter:   2  01:00:25  -7.98  -4.76  -270.003063    2             
iter:   3  01:01:31  -7.98  -5.00  -270.003058    2             

Converged after 3 iterations.

Dipole moment: (42.664245, -3.653161, 0.079789) |e|*Ang

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

Kinetic:       -611.570556
Potential:     +457.964908
External:        +0.000000
XC:            -127.116013
Entropy (-ST):   -0.520639
Local:          +10.978922
--------------------------
Free energy:   -270.263378
Extrapolated:  -270.003058

Fermi level: -2.25999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52049    0.23280
  0   296     -2.48950    0.22712
  0   297     -2.34339    0.17430
  0   298     -2.01113    0.01916

  1   295     -2.59507    0.24153
  1   296     -2.54568    0.23642
  1   297     -2.44154    0.21501
  1   298     -2.36099    0.18325



Forces in eV/Ang:
  0 Cu    0.00254   -0.00823    0.03220
  1 Cu   -0.00081   -0.00271    0.05043
  2 Cu    0.00581   -0.00031    0.03898
  3 Cu   -0.00227   -0.00097    0.03447
  4 Cu    0.01446   -0.00317   -0.02787
  5 Cu   -0.00440    0.00469    0.01272
  6 Cu   -0.02390   -0.02533   -0.04560
  7 Cu    0.00510   -0.02513   -0.05476
  8 Cu    0.00774   -0.00601   -0.00282
  9 Cu    0.00432   -0.00343   -0.00442
 10 Cu    0.01334   -0.00261   -0.00337
 11 Cu    0.00741   -0.00209    0.00251
 12 Cu    0.04134   -0.07113    0.07906
 13 Cu    0.01771   -0.01910    0.00704
 14 Cu    0.01082   -0.00902   -0.01272
 15 Cu    0.02770   -0.01279   -0.01562
 16 Cu   -0.00419    0.00307    0.04904
 17 Cu    0.00596   -0.00259    0.03969
 18 Cu    0.00484    0.01026    0.02680
 19 Cu   -0.01302    0.00100    0.04185
 20 Cu   -0.00990   -0.05625   -0.00037
 21 Cu    0.01340   -0.01537   -0.01285
 22 Cu   -0.01695    0.01317   -0.06351
 23 Cu    0.00489   -0.00547   -0.00373
 24 Cu    0.00147   -0.00893   -0.00797
 25 Cu    0.00273   -0.01881    0.01615
 26 Cu    0.00229   -0.00789   -0.00739
 27 Cu    0.00667   -0.01536   -0.00860
 28 Cu    0.00571   -0.02655   -0.01872
 29 Cu    0.01304   -0.02793   -0.00730
 30 Cu   -0.00687    0.00141    0.04778
 31 Cu    0.00323   -0.00051    0.03710
 32 Cu    0.00827   -0.00569   -0.07889
 33 Cu    0.01496   -0.02755   -0.09977
 34 Cu    0.00089   -0.00736   -0.00875
 35 Cu    0.00562   -0.00071   -0.00969
 36 Cu    0.02511   -0.00493   -0.01702
 37 Cu    0.05379   -0.05718   -0.04473
 38 Cu    0.00218    0.00348    0.04243
 39 Cu    0.00888    0.00410    0.04830
 40 Cu   -0.00413   -0.01419   -0.05881
 41 Cu    0.01481   -0.02179   -0.06986
 42 Cu    0.00622   -0.00620   -0.03316
 43 Cu    0.00166   -0.00165   -0.00188
 44 Cu    0.00757   -0.00654   -0.00837
 45 Cu    0.01219   -0.01350   -0.01120
 46 Cu    0.00907   -0.00497   -0.00966
 47 Cu    0.01127   -0.01679   -0.01462
 48 H     0.05487    0.06298    0.12202
 49 H    -0.41208    0.46246   -0.46264
 50 H     0.09858    0.07333    0.10922
 51 H    -0.01589    0.01857   -0.00076
 52 H    -0.00560    0.00545    0.00827
 53 H    -0.01289   -0.02254    0.04142
 54 H    -0.01441   -0.01401    0.01293
 55 H    -0.02557    0.00711    0.00653
 56 H    -0.04919    0.00462   -0.00288
 57 H     0.01036   -0.01155    0.00279
 58 H     0.00081   -0.00472    0.00941
 59 H    -0.00046   -0.00211    0.01216
 60 H    -0.00881   -0.01279   -0.00556
 61 H     0.00154   -0.00490    0.00009
 62 H     0.00992   -0.00786    0.00603
 63 H    -0.02033    0.01687    0.00978
 64 H    -0.00506   -0.00270    0.00708
 65 H     0.00059   -0.00213    0.00288
 66 O     0.10432    0.06573    0.13758
 67 O    -0.01615    0.02454    0.00010
 68 O     0.01482   -0.00946    0.00523
 69 O    -0.06246   -0.05137    0.03073
 70 O     0.00939   -0.00408    0.00621
 71 O    -0.00871   -0.01483    0.00338
 72 O    -0.00387    0.00342    0.00918
 73 O     0.00212    0.00011    0.00563

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.158904    1.466134   14.197517    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448109    3.680858   14.183815    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749086    1.465338   14.197515    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030198    3.681329   14.206584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335832    4.347042   16.398452    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030185    2.169484   16.335981    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736557    4.410337   16.267483    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473552    2.173932   16.283572    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737431    5.915164   14.192259    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021365    8.130995   14.191405    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303754    5.887091   14.218562    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584496    8.139551   14.182578    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593175    6.628064   16.274418    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301201    8.831329   16.295192    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029217    6.613751   16.307970    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304562    1.454087   14.194525    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588661    3.686608   14.178546    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181813    4.410566   16.257721    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611882    2.159894   16.296724    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163989    5.913013   14.187219    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452714    8.133599   14.177846    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735668    8.851331   16.270413    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449902    6.633104   16.294093    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167053    8.847187   16.253818    ( 0.0000,  0.0000,  0.0000)
  48 H      0.372651    1.837745   19.634170    ( 0.0000,  0.0000,  0.0000)
  49 H      6.997274    2.950389   17.541600    ( 0.0000,  0.0000,  0.0000)
  50 H      6.662461    2.518824   20.002718    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019337    4.585591   19.660035    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195217    4.436784   18.593296    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747801    3.987018   19.644589    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392590    4.928373   18.531049    ( 0.0000,  0.0000,  0.0000)
  55 H      4.788378    1.483761   20.285743    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695894    3.062160   20.318960    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364740    6.175052   19.671862    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355192    7.074819   18.570037    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095126    6.814391   20.111913    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029797    9.006732   19.664955    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198562    8.950333   18.581897    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806472    8.466563   19.703605    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380195    9.323943   18.525887    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663933    5.876962   20.067280    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594923    7.604488   20.074131    ( 0.0000,  0.0000,  0.0000)
  66 O      7.584637    2.701767   19.584133    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035603    4.520642   19.582088    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368814    0.384116   19.532901    ( 0.0000,  0.0000,  0.0000)
  69 O      5.228124    2.292053   20.667503    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490047    7.019802   19.569433    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043723    8.901091   19.575341    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331112    4.852643   19.532562    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097573    6.750594   20.452212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:06:29  -5.70   +inf  -270.004483    2             
iter:   2  01:07:35  -5.33  -3.68  -270.003800    2             
iter:   3  01:08:41  -6.23  -3.77  -270.003047    2             
iter:   4  01:09:47  -7.13  -4.88  -270.003043    2             
iter:   5  01:10:53  -7.73  -5.13  -270.003039    2             

Converged after 5 iterations.

Dipole moment: (42.659395, -3.653827, 0.079806) |e|*Ang

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

Kinetic:       -611.584464
Potential:     +457.977567
External:        +0.000000
XC:            -127.114759
Entropy (-ST):   -0.520638
Local:          +10.978935
--------------------------
Free energy:   -270.263358
Extrapolated:  -270.003039

Fermi level: -2.25997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52047    0.23280
  0   296     -2.48948    0.22712
  0   297     -2.34338    0.17430
  0   298     -2.01111    0.01916

  1   295     -2.59506    0.24153
  1   296     -2.54566    0.23642
  1   297     -2.44154    0.21501
  1   298     -2.36098    0.18326



Forces in eV/Ang:
  0 Cu    0.00247   -0.00822    0.03231
  1 Cu   -0.00075   -0.00273    0.05045
  2 Cu    0.00583   -0.00027    0.03893
  3 Cu   -0.00228   -0.00106    0.03459
  4 Cu    0.01459   -0.00332   -0.02761
  5 Cu   -0.00434    0.00465    0.01294
  6 Cu   -0.02391   -0.02543   -0.04542
  7 Cu    0.00505   -0.02507   -0.05437
  8 Cu    0.00791   -0.00598   -0.00256
  9 Cu    0.00430   -0.00376   -0.00409
 10 Cu    0.01329   -0.00275   -0.00316
 11 Cu    0.00733   -0.00228    0.00240
 12 Cu    0.04191   -0.07013    0.07989
 13 Cu    0.01717   -0.01895    0.00635
 14 Cu    0.01047   -0.00867   -0.01243
 15 Cu    0.02759   -0.01244   -0.01650
 16 Cu   -0.00414    0.00301    0.04923
 17 Cu    0.00606   -0.00259    0.03967
 18 Cu    0.00478    0.01024    0.02679
 19 Cu   -0.01311    0.00109    0.04207
 20 Cu   -0.01005   -0.05614   -0.00017
 21 Cu    0.01344   -0.01542   -0.01269
 22 Cu   -0.01706    0.01306   -0.06342
 23 Cu    0.00495   -0.00533   -0.00348
 24 Cu    0.00137   -0.00872   -0.00768
 25 Cu    0.00277   -0.01874    0.01652
 26 Cu    0.00225   -0.00778   -0.00708
 27 Cu    0.00657   -0.01599   -0.00749
 28 Cu    0.00540   -0.02770   -0.01945
 29 Cu    0.01331   -0.02797   -0.00653
 30 Cu   -0.00683    0.00149    0.04789
 31 Cu    0.00320   -0.00056    0.03709
 32 Cu    0.00825   -0.00561   -0.07864
 33 Cu    0.01485   -0.02769   -0.09953
 34 Cu    0.00075   -0.00751   -0.00900
 35 Cu    0.00572   -0.00080   -0.00933
 36 Cu    0.02482   -0.00456   -0.01640
 37 Cu    0.05440   -0.05641   -0.04566
 38 Cu    0.00217    0.00343    0.04235
 39 Cu    0.00888    0.00417    0.04833
 40 Cu   -0.00404   -0.01402   -0.05866
 41 Cu    0.01484   -0.02164   -0.06976
 42 Cu    0.00629   -0.00620   -0.03305
 43 Cu    0.00157   -0.00163   -0.00145
 44 Cu    0.00771   -0.00625   -0.00805
 45 Cu    0.01214   -0.01396   -0.01151
 46 Cu    0.00890   -0.00510   -0.00908
 47 Cu    0.01164   -0.01742   -0.01542
 48 H     0.05767    0.05781    0.12247
 49 H    -0.41204    0.46281   -0.46261
 50 H     0.10229    0.07369    0.10761
 51 H    -0.01828    0.01868   -0.00053
 52 H    -0.00527    0.00535    0.00718
 53 H    -0.01290   -0.02247    0.04121
 54 H    -0.01464   -0.01397    0.01273
 55 H    -0.03612   -0.01133   -0.00263
 56 H    -0.03714   -0.01223    0.00518
 57 H     0.01020   -0.01145    0.00267
 58 H     0.00096   -0.00495    0.01021
 59 H    -0.00023   -0.00237    0.01206
 60 H    -0.00964   -0.01301   -0.00560
 61 H     0.00076   -0.00539    0.00406
 62 H     0.01045   -0.00733    0.00586
 63 H    -0.02025    0.01673    0.00993
 64 H    -0.00417   -0.00164    0.00757
 65 H     0.00026   -0.00165    0.00269
 66 O     0.09353    0.07425    0.13986
 67 O    -0.01179    0.02264    0.00186
 68 O     0.01451   -0.01132    0.00519
 69 O    -0.06389    0.00338    0.03251
 70 O     0.00924   -0.00476    0.00467
 71 O    -0.00745   -0.01651   -0.00414
 72 O    -0.00445    0.00314    0.00898
 73 O     0.00128   -0.00241    0.00496

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   787.187   787.179   0.8% |
 Symmetrize density:                         0.008     0.008   0.0% |
Forces:                                   4664.505  4664.505   4.6% |-|
Hamiltonian:                               482.143     2.043   0.0% |
 Atomic:                                    73.463     0.831   0.0% |
  XC Correction:                            72.632    72.632   0.1% |
 Calculate atomic Hamiltonians:            296.107   296.107   0.3% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    1.157     1.157   0.0% |
 XC 3D grid:                               109.369   109.369   0.1% |
LCAO initialization:                        84.533     0.174   0.0% |
 LCAO eigensolver:                           7.505     0.002   0.0% |
  Calculate projections:                     0.095     0.095   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.370     0.370   0.0% |
  Potential matrix:                          6.888     6.888   0.0% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              72.851    72.851   0.1% |
 Set positions (LCAO WFS):                   4.003     0.852   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     2.483     2.483   0.0% |
  ST tci:                                    0.438     0.438   0.0% |
  mktci:                                     0.227     0.227   0.0% |
PWDescriptor:                                0.088     0.088   0.0% |
Redistribute:                                2.771     2.771   0.0% |
SCF-cycle:                               85663.451    16.382   0.0% |
 Davidson:                               76345.836 23083.297  22.7% |--------|
  Apply H:                                6157.567  6021.715   5.9% |-|
   HMM T:                                  135.851   135.851   0.1% |
  Subspace diag:                         12188.904     0.679   0.0% |
   calc_h_matrix:                         8206.158  1971.884   1.9% ||
    Apply H:                              6234.274  6095.694   6.0% |-|
     HMM T:                                138.581   138.581   0.1% |
   diagonalize:                            142.025   142.025   0.1% |
   rotate_psi:                            3840.042  3840.042   3.8% |-|
  calc. matrices:                        25357.401 13158.310  12.9% |----|
   Apply H:                              12199.091 11929.210  11.7% |----|
    HMM T:                                 269.881   269.881   0.3% |
  diagonalize:                            1970.007  1970.007   1.9% ||
  rotate_psi:                             7588.660  7588.660   7.5% |--|
 Density:                                 5061.301     0.046   0.0% |
  Atomic density matrices:                  23.657    23.657   0.0% |
  Mix:                                    1991.593  1991.593   2.0% ||
  Multipole moments:                         1.871     1.871   0.0% |
  Pseudo density:                         3044.134  3044.080   3.0% ||
   Symmetrize density:                       0.054     0.054   0.0% |
 Hamiltonian:                             3083.608    12.792   0.0% |
  Atomic:                                  467.201     4.339   0.0% |
   XC Correction:                          462.861   462.861   0.5% |
  Calculate atomic Hamiltonians:          1893.128  1893.128   1.9% ||
  Communicate:                               0.018     0.018   0.0% |
  Poisson:                                   7.288     7.288   0.0% |
  XC 3D grid:                              703.182   703.182   0.7% |
 Orthonormalize:                          1156.323     0.116   0.0% |
  calc_s_matrix:                           137.687   137.687   0.1% |
  inverse-cholesky:                          7.069     7.069   0.0% |
  projections:                             751.387   751.387   0.7% |
  rotate_psi_s:                            260.063   260.063   0.3% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                    9985.040  9985.040   9.8% |---|
-------------------------------------------------------------------
Total:                                             101669.718 100.0%

Date: Fri Aug 27 01:11:20 2021
