
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   thorkong@node428.cluster
Date:   Thu Oct 20 19:44:53 2022
Arch:   x86_64
Pid:    2508
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  basis: dzp
  kpts: [4 4 1]
  mode: {ecut: 600.0,
         name: pw}
  xc: BEEF-vdW

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

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29.0
  valence: 11
  core: 18
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/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

  LCAO basis set for Cu:
    Name: dzp
    File: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cu.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 15
      l=0, rc=8.9688 Bohr: 4s-sz confined orbital
      l=2, rc=5.1719 Bohr: 3d-sz confined orbital
      l=0, rc=5.3281 Bohr: 4s-dz split-valence wave
      l=2, rc=3.1406 Bohr: 3d-dz split-valence wave
      l=1, rc=8.9688 Bohr: p-type Gaussian polarization

Cl-setup:
  name: Chlorine
  id: 726897f06f34e53cf8e33b5885a02604
  Z: 17.0
  valence: 7
  core: 10
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.PBE.gz
  compensation charges: gauss, rc=0.25, lmax=2
  cutoffs: 1.40(filt), 1.49(core),
  valence states:
                energy  radius
    3s(2.00)   -20.689   0.794
    3p(5.00)    -8.594   0.794
    *s           6.523   0.794
    *p          18.617   0.794
    *d           0.000   0.794

  LCAO basis set for Cl:
    Name: dzp
    File: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 13
      l=0, rc=5.1719 Bohr: 3s-sz confined orbital
      l=1, rc=6.2656 Bohr: 3p-sz confined orbital
      l=0, rc=2.8281 Bohr: 3s-dz split-valence wave
      l=1, rc=3.5156 Bohr: 3p-dz split-valence wave
      l=2, rc=6.2656 Bohr: d-type Gaussian polarization

Reference energy: -4397389.073122

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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: 600.000 eV
  Number of coefficients (min, max): 96699, 96750
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=2x2, blocksize=64
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 70*42*192 grid
  Fine grid: 140*84*384 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 140*84*384 grid
  Using the BEEF-vdW Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 343.10 MiB
  Calculator: 2152.41 MiB
    Density: 70.86 MiB
      Arrays: 27.99 MiB
      Localized functions: 32.10 MiB
      Mixer: 10.77 MiB
    Hamiltonian: 19.09 MiB
      Arrays: 18.30 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.78 MiB
    Wavefunctions: 2062.47 MiB
      Arrays psit_nG: 978.78 MiB
      Eigensolver: 1053.25 MiB
      Projections: 4.57 MiB
      Projectors: 3.69 MiB
      PW-descriptor: 22.18 MiB

Total number of cores used: 32
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 4
                      2 x 2 x 8 (xc only)

Number of atoms: 102
Number of atomic orbitals: 1518
Number of bands in calculation: 663
Number of valence electrons: 1098
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            Cu     |  
 |    | Cu    Cu       Cu          |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu  Cu   Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |       Cu    Cu       Cu   Cu  
 |    | CCu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu             Cu       |  
 |   Cu    Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.239035   -0.040208   10.098196    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.318132    1.766229   10.638681    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.174634    1.803871   10.634444    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.053986   -0.058200   10.134118    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.347512   -0.074984   11.248179    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.628843    1.807067   11.779796    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.775612    1.788161   11.790195    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.514202   -0.071095   11.223227    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.829898   -0.071767   12.383697    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.095249    1.781224   12.938593    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.238850    1.778254   12.940836    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.994398   -0.072029   12.364048    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.324235   -0.073166   13.508671    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.580150    1.778592   14.108618    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.434234    1.781528   14.106469    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.161203   -0.070528   13.515093    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.829237   -0.071991   14.691247    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.786990    1.780374   15.249133    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.934681    1.777414   15.244063    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.680661   -0.072028   14.697645    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.029990   -0.069021   15.855785    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.284012    1.781354   16.439735    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.433427    1.778443   16.442723    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.179270   -0.071532   15.849739    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525672   -0.071043   17.018699    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.780138    1.779060   17.599778    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.630595    1.781029   17.608397    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.374888   -0.070558   17.017280    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.024409   -0.072227   18.208390    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.276541    1.779323   18.765166    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.129621    1.781102   18.758964    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.876589   -0.069129   18.207497    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.227978   -0.069614   19.352181    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.485759    1.779223   19.944361    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.648960    1.780877   19.936801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.378334   -0.071227   19.350338    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.712091   -0.073075   20.528129    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.985482    1.777251   21.066258    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.818411    1.779681   21.085003    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.863164   -0.070062   20.520507    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.177710   -0.078821   21.664647    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.463032    1.776179   22.203972    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.296075    1.779819   22.231575    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.028033   -0.060811   21.673600    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.440346   -0.043302   22.817098    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.566481    1.847942   23.335198    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.744734    1.835396   23.289562    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.635819   -0.092631   22.755863    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.185358    3.649076   10.103429    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.323194    5.501847   10.635049    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.170569    5.466582   10.639883    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.071435    3.667852   10.063640    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.345569    3.634223   11.211312    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.624484    5.472756   11.783188    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.774671    5.489615   11.773558    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.481812    3.629794   11.238119    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.848670    3.630748   12.355673    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.091130    5.476277   12.937282    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.243675    5.478956   12.935943    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.981477    3.630592   12.373432    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.310983    3.632791   13.519056    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.583025    5.481758   14.106297    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.432666    5.478702   14.108768    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.177075    3.630749   13.513147    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.829923    3.629860   14.694993    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.787053    5.479003   15.243539    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.935919    5.481891   15.247928    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.681651    3.629984   14.688993    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.030599    3.629379   15.850914    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.285315    5.478552   16.442975    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.432356    5.481412   16.439817    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.177762    3.631899   15.857065    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.523367    3.630361   17.015263    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.778958    5.482614   17.608094    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.631867    5.480649   17.599597    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.377708    3.630016   17.016524    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.023330    3.631825   18.211829    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.277772    5.481788   18.758823    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.128231    5.479492   18.765458    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.874557    3.628603   18.212989    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.228968    3.629662   19.344846    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.500242    5.481570   19.936445    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.634037    5.480959   19.943592    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.375412    3.631597   19.346901    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.714163    3.631053   20.514639    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.968436    5.482765   21.087094    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.836031    5.481015   21.066440    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.865195    3.628830   20.510426    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.174158    3.643179   21.649880    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.448468    5.482545   22.231956    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.311831    5.481092   22.205770    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.029023    3.623009   21.640962    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.499990    3.611143   22.813894    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.600346    5.422394   23.294813    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.713360    5.431666   23.331815    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.641359    3.650310   22.819085    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.375623    3.622772   24.814188    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.246638    3.649707   24.822502    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.308130   -0.085350   24.694466    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.572760    1.830577    8.654728    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.631952    5.538090    8.666128    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.479049    5.563320    8.652054    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:05:52 -7688.098579
iter:   2 20:09:37 -7784.749134  +0.55  -1.02
iter:   3 20:13:24 -7584.224648  -0.07  -0.97
iter:   4 20:17:11 -7537.922398  -1.15  -1.22
iter:   5 20:21:00 -7699.390531  -0.90  -1.36
iter:   6 20:24:48 -7515.068206  -1.56  -1.13
iter:   7 20:28:36 -7509.879386  -1.96  -1.52
iter:   8 20:32:25 -7496.780767  -1.89  -1.54
iter:   9 20:36:14 -7494.426027  -1.98  -1.69
iter:  10 20:40:01 -7494.012922  -2.23  -1.75
iter:  11 20:43:49 -7498.678591  -1.83  -1.80
iter:  12 20:47:37 -7494.160181  -2.21  -1.92
iter:  13 20:51:28 -7491.843459  -2.30  -1.98
iter:  14 20:55:17 -7491.686097  -2.71  -2.18
iter:  15 20:59:07 -7491.408354c -2.81  -2.32
iter:  16 21:02:56 -7491.182343c -3.39  -2.59
iter:  17 21:06:45 -7490.940378c -3.17  -2.65
iter:  18 21:10:34 -7490.916197c -3.94  -2.85
iter:  19 21:14:22 -7490.917363c -3.88  -2.95
iter:  20 21:18:11 -7490.948948c -4.04  -2.98
iter:  21 21:22:00 -7490.914784c -4.28  -2.93
iter:  22 21:25:50 -7490.894411c -4.13  -3.20
iter:  23 21:29:40 -7490.892161c -4.77  -3.40
iter:  24 21:33:31 -7490.891525c -5.24  -3.63
iter:  25 21:37:20 -7490.891010c -6.06  -3.78
iter:  26 21:41:12 -7490.890800c -6.36  -3.92
iter:  27 21:45:05 -7490.890792c -6.27  -3.95
iter:  28 21:48:57 -7490.890799c -6.29  -3.98
iter:  29 21:52:49 -7490.890703c -6.96  -4.07c
iter:  30 21:56:43 -7490.890751c -6.53  -4.20c
iter:  31 22:00:39 -7490.890738c -7.14  -4.33c
iter:  32 22:04:36 -7490.890706c -7.17  -4.53c
iter:  33 22:08:32 -7490.890701c -7.03  -4.70c
iter:  34 22:12:27 -7490.890706c -7.46c -4.79c

Converged after 34 iterations.

Dipole moment: (19.273649, 62.408382, 0.012716) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +747.694481
Potential:     -819.756404
External:        +0.000000
XC:            -7417.106571
Entropy (-ST):   -0.974175
Local:           -1.235124
--------------------------
Free energy:   -7491.377793
Extrapolated:  -7490.890706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.26124    1.00193
  0   548      0.39847    0.40573
  0   549      0.43693    0.29533
  0   550      0.46980    0.22176

  1   547     -0.00963    1.87552
  1   548      0.08099    1.71783
  1   549      0.10498    1.65456
  1   550      0.17247    1.41841


Fermi level: 0.26162

No gap

Forces in eV/Ang:
  0 Cu   -0.05173    0.01213   -0.11352
  1 Cu   -0.02352    0.03330    0.08136
  2 Cu    0.36752   -0.02734    0.10695
  3 Cu   -0.13111    0.18100   -0.01543
  4 Cu   -0.01385    0.06141   -0.00784
  5 Cu   -0.19505   -0.08348   -0.49807
  6 Cu   -0.03058   -0.02302   -0.05984
  7 Cu    0.03532    0.06023    0.04665
  8 Cu    0.06597    0.03433   -0.19888
  9 Cu   -0.00170    0.01086    0.10762
 10 Cu    0.07494    0.01757   -0.03231
 11 Cu    0.01668    0.03557   -0.03302
 12 Cu   -0.00746    0.01367    0.06794
 13 Cu   -0.01487   -0.00686    0.06961
 14 Cu    0.00068    0.01076    0.08880
 15 Cu    0.02129    0.02572    0.10338
 16 Cu   -0.00357   -0.00654    0.02031
 17 Cu   -0.01227   -0.01370    0.04125
 18 Cu   -0.02743    0.01233    0.05898
 19 Cu    0.01264    0.01042   -0.01166
 20 Cu   -0.00584   -0.01207    0.02404
 21 Cu   -0.00177   -0.00016    0.04950
 22 Cu   -0.01728   -0.00369    0.00379
 23 Cu    0.00391    0.00146    0.05125
 24 Cu    0.00641   -0.00208   -0.06377
 25 Cu    0.00878    0.00502   -0.03024
 26 Cu    0.00114   -0.00984   -0.06620
 27 Cu    0.02365    0.00440   -0.01333
 28 Cu    0.00746    0.01501   -0.03517
 29 Cu    0.01013   -0.00170   -0.03679
 30 Cu   -0.00501   -0.02587   -0.00033
 31 Cu    0.00894   -0.01337   -0.02544
 32 Cu    0.01423    0.00968   -0.09008
 33 Cu   -0.01259   -0.03095   -0.09701
 34 Cu   -0.03326   -0.03986   -0.12673
 35 Cu   -0.00912   -0.01016   -0.12269
 36 Cu    0.10275    0.00602   -0.33197
 37 Cu   -0.09765    0.05151    0.17892
 38 Cu   -0.01598    0.01559    0.00987
 39 Cu   -0.08216   -0.00047    0.00328
 40 Cu    0.19944    0.02598    0.50559
 41 Cu   -0.03904   -0.03693    0.00276
 42 Cu   -0.04823    0.00864   -0.04238
 43 Cu    0.00838   -0.02414    0.03483
 44 Cu    0.50322   -0.04406   -0.67906
 45 Cu    0.06049   -0.09884    0.21193
 46 Cu    0.18842   -0.26893    0.14721
 47 Cu   -0.46855    0.06846    0.17868
 48 Cu    0.01738   -0.02436   -0.10278
 49 Cu   -0.01063   -0.02663    0.05974
 50 Cu   -0.06324    0.01630    0.06230
 51 Cu   -0.16775   -0.19831    0.08635
 52 Cu    0.06992   -0.00984    0.05138
 53 Cu    0.05398    0.03213    0.14399
 54 Cu   -0.00832   -0.01897    0.00300
 55 Cu    0.08237    0.00366   -0.00843
 56 Cu   -0.01822    0.00808   -0.11416
 57 Cu    0.08823   -0.00229   -0.02613
 58 Cu    0.03999   -0.00523   -0.04711
 59 Cu    0.02830    0.00887   -0.09859
 60 Cu    0.01972    0.00772    0.05116
 61 Cu   -0.00906    0.00629    0.06016
 62 Cu   -0.00425   -0.00967    0.01855
 63 Cu   -0.00169   -0.00576    0.13426
 64 Cu    0.01673    0.00652    0.03076
 65 Cu   -0.00799    0.01726    0.08249
 66 Cu   -0.02307   -0.00819    0.04545
 67 Cu    0.00306   -0.01064   -0.00149
 68 Cu   -0.00808    0.00626    0.06220
 69 Cu   -0.01200   -0.00029    0.01766
 70 Cu   -0.00475    0.00346    0.01105
 71 Cu   -0.00600   -0.00522    0.01033
 72 Cu    0.02123    0.00125   -0.03254
 73 Cu    0.01125   -0.00933   -0.06462
 74 Cu    0.00827    0.00369   -0.01455
 75 Cu    0.00996   -0.00489   -0.02296
 76 Cu    0.00936   -0.01344   -0.09205
 77 Cu   -0.00619   -0.00174   -0.05001
 78 Cu    0.01086    0.02529   -0.00951
 79 Cu    0.02568    0.01167   -0.05910
 80 Cu    0.01601   -0.00936   -0.09416
 81 Cu   -0.03540    0.02943   -0.05991
 82 Cu   -0.01030    0.04143   -0.15075
 83 Cu    0.01582    0.00728   -0.04813
 84 Cu   -0.10367    0.00551    0.01903
 85 Cu   -0.05062   -0.06234    0.07202
 86 Cu   -0.06528   -0.00229    0.09458
 87 Cu   -0.07351    0.00428    0.05784
 88 Cu   -0.04732   -0.03807   -0.17016
 89 Cu   -0.06650    0.06226   -0.05347
 90 Cu   -0.01269   -0.02306    0.01249
 91 Cu    0.00211    0.02510    0.01806
 92 Cu    0.00886    0.03318   -0.06268
 93 Cu    0.01854    0.08657    0.24797
 94 Cu    0.22423    0.24156    0.07946
 95 Cu    0.07910   -0.03309   -0.11058
 96 Cl   -0.09864    0.00238    0.26915
 97 Cl    0.00124   -0.04318    0.10874
 98 Cl   -0.38606    0.03085    0.91661
 99 Cl    0.00465   -0.04195   -0.20553
100 Cl   -0.03133   -0.04775   -0.21616
101 Cl    0.05531   -0.06104   -0.33484

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            Cu     |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu  Cu   Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |       Cu    Cu Cu    Cu   Cu  
 |    | CCu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu             Cu       |  
 |   Cu    Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.233862   -0.038995   10.086844    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.315780    1.769559   10.646817    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.211386    1.801137   10.645139    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.040875   -0.040100   10.132575    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.346127   -0.068843   11.247395    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.609338    1.798719   11.729989    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.772554    1.785859   11.784211    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.517734   -0.065072   11.227892    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.836495   -0.068334   12.363809    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.095079    1.782310   12.949355    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.246344    1.780011   12.937605    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.996066   -0.068472   12.360746    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.323489   -0.071799   13.515465    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.578663    1.777906   14.115579    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.434302    1.782604   14.115349    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.163332   -0.067956   13.525431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.828880   -0.072645   14.693278    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.785763    1.779004   15.253258    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.931938    1.778647   15.249961    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.681925   -0.070986   14.696479    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.029406   -0.070228   15.858189    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.283835    1.781338   16.444685    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.431699    1.778074   16.443102    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.179661   -0.071386   15.854864    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526313   -0.071251   17.012322    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.781016    1.779562   17.596754    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.630709    1.780045   17.601777    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.377253   -0.070118   17.015947    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.025155   -0.070726   18.204873    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.277554    1.779153   18.761487    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.129120    1.778515   18.758931    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.877483   -0.070466   18.204953    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.229401   -0.068646   19.343173    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.484500    1.776128   19.934660    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.645634    1.776891   19.924128    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.377422   -0.072243   19.338069    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.722366   -0.072473   20.494932    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.975717    1.782402   21.084150    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.816813    1.781240   21.085990    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.854948   -0.070109   20.520835    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.197654   -0.076223   21.715206    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.459128    1.772486   22.204248    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.291252    1.780683   22.227337    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.028871   -0.063225   21.677083    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.490668   -0.047708   22.749192    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.572530    1.838058   23.356391    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.763576    1.808503   23.304283    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.588964   -0.085785   22.773731    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.187096    3.646640   10.093151    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.322131    5.499184   10.641023    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.164245    5.468212   10.646113    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.054660    3.648021   10.072275    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.352561    3.633239   11.216450    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.629882    5.475969   11.797587    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.773839    5.487718   11.773858    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.490049    3.630160   11.237276    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.846848    3.631556   12.344257    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.099953    5.476048   12.934669    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.247674    5.478433   12.931232    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.984307    3.631479   12.363573    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.312955    3.633563   13.524172    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.582119    5.482387   14.112313    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.432241    5.477735   14.110623    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.176906    3.630173   13.526573    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.831596    3.630512   14.698069    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.786254    5.480729   15.251788    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.933612    5.481072   15.252473    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.681957    3.628920   14.688844    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.029791    3.630005   15.857134    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.284115    5.478523   16.444741    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.431881    5.481758   16.440922    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.177162    3.631377   15.858098    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.525490    3.630486   17.012009    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.780083    5.481681   17.601632    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.632694    5.481018   17.598142    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.378704    3.629527   17.014228    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.024266    3.630481   18.202624    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.277153    5.481614   18.753822    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.129317    5.482021   18.764507    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.877125    3.629770   18.207079    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.230569    3.628726   19.335430    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.496702    5.484513   19.930454    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.633007    5.485102   19.928517    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.376994    3.632325   19.342088    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.703796    3.631604   20.516542    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.963374    5.476531   21.094296    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.829503    5.480786   21.075898    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.857844    3.629258   20.516210    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.169426    3.639372   21.632864    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.441818    5.488771   22.226609    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.310562    5.478786   22.207019    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.029234    3.625519   21.642768    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.500876    3.614461   22.807626    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.602200    5.431051   23.319610    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.735783    5.455822   23.339761    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.649269    3.647001   22.808027    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.365759    3.623010   24.841103    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.246762    3.645389   24.833376    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.269524   -0.082265   24.786127    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.573225    1.826382    8.634175    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.628819    5.533315    8.644512    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.484580    5.557216    8.618570    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:18:48 -7494.110712  -2.03
iter:   2 22:22:45 -7496.682560  -2.27  -2.17
iter:   3 22:26:40 -7491.914609  -2.63  -2.02
iter:   4 22:30:34 -7491.242636  -3.69  -2.45
iter:   5 22:34:28 -7491.183077  -3.38  -2.77
iter:   6 22:38:22 -7491.128631c -3.96  -2.97
iter:   7 22:42:16 -7491.117755c -4.42  -3.24
iter:   8 22:46:10 -7491.117535c -4.62  -3.35
iter:   9 22:50:04 -7491.119482c -4.82  -3.46
iter:  10 22:53:57 -7491.116343c -5.48  -3.52
iter:  11 22:57:50 -7491.112929c -5.09  -3.63
iter:  12 23:01:43 -7491.112465c -5.61  -3.85
iter:  13 23:05:35 -7491.112388c -5.80  -3.95
iter:  14 23:09:27 -7491.112307c -6.64  -4.10c
iter:  15 23:13:20 -7491.112323c -6.21  -4.21c
iter:  16 23:17:13 -7491.112175c -6.87  -4.22c
iter:  17 23:21:06 -7491.112139c -7.03  -4.43c
iter:  18 23:25:00 -7491.112118c -7.68c -4.59c

Converged after 18 iterations.

Dipole moment: (17.377484, 60.671708, -0.037053) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +740.337425
Potential:     -813.952172
External:        +0.000000
XC:            -7415.787230
Entropy (-ST):   -0.975352
Local:           -1.222464
--------------------------
Free energy:   -7491.599793
Extrapolated:  -7491.112118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.21094    0.97231
  0   548      0.34144    0.40833
  0   549      0.37649    0.30608
  0   550      0.41354    0.22182

  1   547     -0.06294    1.87208
  1   548      0.02876    1.70801
  1   549      0.05310    1.64193
  1   550      0.10842    1.45013


Fermi level: 0.20540

No gap

Forces in eV/Ang:
  0 Cu   -0.05273   -0.01422   -0.12085
  1 Cu    0.04384    0.02481   -0.04225
  2 Cu    0.18866   -0.01568    0.06934
  3 Cu   -0.11437   -0.04398   -0.18389
  4 Cu   -0.02602    0.03216   -0.00266
  5 Cu    0.00115    0.00291   -0.16738
  6 Cu   -0.00601    0.00061   -0.03369
  7 Cu   -0.00485    0.06918    0.03225
  8 Cu    0.04300    0.01026   -0.03518
  9 Cu   -0.00020    0.00690    0.04583
 10 Cu   -0.03180    0.01724    0.00095
 11 Cu    0.02716    0.00847   -0.02035
 12 Cu   -0.00432   -0.00018    0.03699
 13 Cu   -0.00181    0.00509    0.02652
 14 Cu    0.02087    0.00577   -0.00456
 15 Cu    0.01107    0.05868    0.03389
 16 Cu    0.00642   -0.00542   -0.00178
 17 Cu    0.01049   -0.00411    0.01578
 18 Cu   -0.01330    0.00822    0.04127
 19 Cu    0.02682   -0.00161   -0.03364
 20 Cu   -0.01322   -0.01403    0.01539
 21 Cu   -0.00997   -0.00413    0.02591
 22 Cu   -0.01091   -0.00524   -0.00491
 23 Cu   -0.00626    0.00201    0.02913
 24 Cu    0.01452   -0.00100   -0.04342
 25 Cu    0.01339    0.01036   -0.02674
 26 Cu    0.00553   -0.00910   -0.04343
 27 Cu    0.01835    0.00447   -0.01566
 28 Cu   -0.01293    0.00550   -0.03109
 29 Cu   -0.00414    0.00626   -0.01551
 30 Cu   -0.03295    0.01136    0.00945
 31 Cu    0.02457   -0.00838   -0.07870
 32 Cu    0.00253    0.00088   -0.04299
 33 Cu    0.01007    0.01257   -0.04314
 34 Cu   -0.01853   -0.06845   -0.03887
 35 Cu   -0.02101    0.00054   -0.00434
 36 Cu   -0.03288    0.00183   -0.02104
 37 Cu   -0.05569   -0.00571    0.03286
 38 Cu   -0.07765    0.04642   -0.00246
 39 Cu    0.10191   -0.00405   -0.17894
 40 Cu    0.00832    0.00227    0.19372
 41 Cu    0.08100    0.04119   -0.00723
 42 Cu   -0.00250   -0.06972   -0.04432
 43 Cu    0.03056   -0.00531    0.06729
 44 Cu   -0.20223   -0.05467    0.35618
 45 Cu    0.10375   -0.19126    0.20974
 46 Cu    0.13249   -0.05373    0.21323
 47 Cu   -0.19802    0.02993    0.01413
 48 Cu    0.00935   -0.01696   -0.12516
 49 Cu    0.04559   -0.00486   -0.03522
 50 Cu    0.05075    0.03174   -0.08984
 51 Cu   -0.13233   -0.02115   -0.03082
 52 Cu   -0.02082   -0.01279    0.04599
 53 Cu    0.02188    0.01460    0.03955
 54 Cu    0.00574    0.00146   -0.01249
 55 Cu    0.03109   -0.04735   -0.00563
 56 Cu    0.01939    0.00806    0.00242
 57 Cu    0.03176    0.01644    0.01971
 58 Cu    0.02248    0.00718    0.01553
 59 Cu    0.05493    0.00772   -0.03391
 60 Cu    0.00699    0.00240    0.00903
 61 Cu   -0.00673    0.00399    0.02215
 62 Cu   -0.00659    0.00360    0.01186
 63 Cu   -0.01283   -0.06224    0.03128
 64 Cu    0.01471    0.00751   -0.00358
 65 Cu    0.00666    0.00808    0.03601
 66 Cu    0.00396   -0.00340    0.00192
 67 Cu    0.01779    0.00358   -0.00407
 68 Cu   -0.01110    0.01094    0.03489
 69 Cu   -0.00988    0.00309   -0.00256
 70 Cu   -0.00131    0.00523    0.00039
 71 Cu   -0.00313   -0.00426    0.00110
 72 Cu    0.01784    0.00038   -0.01161
 73 Cu    0.01533   -0.01306   -0.04829
 74 Cu    0.00370    0.00557   -0.00971
 75 Cu    0.00971   -0.00584   -0.02137
 76 Cu   -0.00618   -0.00540   -0.04073
 77 Cu   -0.01365   -0.00745   -0.00444
 78 Cu   -0.01850   -0.01177   -0.01634
 79 Cu   -0.00515    0.00650   -0.01296
 80 Cu   -0.00206   -0.00041   -0.03992
 81 Cu   -0.00578   -0.01016   -0.02557
 82 Cu   -0.00348    0.06869   -0.05043
 83 Cu    0.00809   -0.00400   -0.04956
 84 Cu   -0.02442   -0.00317   -0.04238
 85 Cu   -0.02416    0.00927    0.00501
 86 Cu   -0.10357   -0.03448    0.02737
 87 Cu   -0.03280    0.00876   -0.01828
 88 Cu   -0.02176   -0.01805   -0.00942
 89 Cu    0.08599   -0.02245   -0.04635
 90 Cu   -0.02675    0.07595   -0.00089
 91 Cu    0.00986    0.00064    0.04627
 92 Cu   -0.05259    0.02317    0.02945
 93 Cu    0.07448    0.18408    0.27979
 94 Cu    0.16343    0.04088    0.12637
 95 Cu   -0.05215   -0.02536    0.07141
 96 Cl   -0.07730    0.00440    0.02415
 97 Cl    0.01950   -0.03186    0.01065
 98 Cl    0.00146    0.03557   -0.13317
 99 Cl   -0.02147   -0.03279   -0.07736
100 Cl   -0.04690   -0.04050   -0.08067
101 Cl    0.04636   -0.04772   -0.04679

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            Cu     |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu  Cu   Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu             Cu       |  
 |   Cu    Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.226473   -0.040227   10.070058    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.319982    1.773297   10.644479    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.243144    1.798591   10.655991    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.024298   -0.039723   10.111621    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.342822   -0.063466   11.246869    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.603775    1.796608   11.696795    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.770992    1.785255   11.778708    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.518223   -0.055601   11.232849    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.843214   -0.066189   12.354085    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.095007    1.783397   12.957605    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.244985    1.782447   12.936768    ( 0.0000,  0.0000,  0.0000)
  11 Cu     1.999581   -0.066490   12.357513    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.322790   -0.071420   13.521571    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.578027    1.778273   14.120566    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.436650    1.783562   14.117432    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.165188   -0.060663   13.532226    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.829491   -0.073440   14.693672    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.786575    1.778146   15.256222    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.929655    1.779924   15.256283    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.685284   -0.070862   14.692387    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.027762   -0.072145   15.860607    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.282671    1.780873   16.449018    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.429979    1.777382   16.442665    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.179076   -0.071119   15.859608    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.528119   -0.071423   17.005620    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.782766    1.780864   17.592891    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.631358    1.778743   17.595002    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.379989   -0.069491   17.013812    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.023931   -0.069675   18.200380    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.277387    1.779802   18.758685    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.125300    1.779027   18.759976    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.880483   -0.071791   18.195436    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.230099   -0.068265   19.335751    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.485255    1.776627   19.927020    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.642597    1.768095   19.916097    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.374813   -0.072479   19.334006    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.721697   -0.072093   20.482900    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.966658    1.783268   21.093034    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.807689    1.786871   21.086003    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.863914   -0.070575   20.500980    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.204401   -0.075212   21.751556    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.467020    1.776001   22.203523    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.289566    1.773161   22.221158    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.032522   -0.064522   21.685603    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.482800   -0.055090   22.769094    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.585863    1.813849   23.385961    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.783847    1.794665   23.332353    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.553213   -0.080450   22.780520    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.188646    3.644038   10.076196    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.326905    5.497866   10.638838    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.168059    5.472227   10.637914    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.035011    3.639877   10.071358    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.352280    3.631527   11.223076    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.633897    5.478535   11.806197    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.774236    5.487327   11.772552    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.495919    3.624988   11.236402    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.848478    3.632690   12.341195    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.106069    5.477814   12.936105    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.251347    5.479081   12.931590    ( 0.0000,  0.0000,  0.0000)
  59 Cu     1.991258    3.632598   12.356915    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.314310    3.634056   13.526671    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.581104    5.483016   14.116538    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.431382    5.477854   14.112487    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.175426    3.623065   13.533977    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.833724    3.631540   14.698568    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.786763    5.482133   15.258210    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.933381    5.480454   15.254014    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.684030    3.629009   14.688347    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.028317    3.631407   15.862838    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.282664    5.478860   16.444971    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.431597    5.482442   16.441288    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.176637    3.630750   15.858522    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.528099    3.630565   17.009765    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.782121    5.479953   17.594362    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.633348    5.481747   17.596635    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.380078    3.628732   17.011175    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.023851    3.629487   18.195397    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.275451    5.480733   18.751867    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.127571    5.481447   18.762407    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.877299    3.630834   18.203909    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.230806    3.628407   19.328232    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.495025    5.484239   19.925856    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.632318    5.493969   19.918496    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.378357    3.632092   19.335157    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.698049    3.631412   20.512372    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.959203    5.475746   21.096956    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.816050    5.476874   21.081710    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.852041    3.630359   20.515860    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.165618    3.636248   21.626849    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.449466    5.488083   22.219880    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.307209    5.486582   22.207284    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.030396    3.626322   21.648455    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.495271    3.618013   22.809081    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.611046    5.454101   23.358042    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.760548    5.467427   23.356169    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.645762    3.643208   22.812763    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.354263    3.623571   24.851649    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.248973    3.640577   24.837736    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.258424   -0.077398   24.798021    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.570967    1.821502    8.619553    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.622675    5.527405    8.629211    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.491362    5.550114    8.603584    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:31:21 -7492.305847  -2.35
iter:   2 23:35:15 -7492.952212  -2.77  -2.38
iter:   3 23:39:09 -7491.404234  -3.20  -2.28
iter:   4 23:43:02 -7491.237939  -3.88  -2.70
iter:   5 23:46:55 -7491.215171c -3.80  -2.92
iter:   6 23:50:48 -7491.207058c -4.56  -3.22
iter:   7 23:54:41 -7491.202692c -4.74  -3.38
iter:   8 23:58:35 -7491.202681c -5.45  -3.57
iter:   9 00:02:29 -7491.202749c -5.57  -3.65
iter:  10 00:06:22 -7491.201497c -5.72  -3.71
iter:  11 00:10:16 -7491.201289c -5.42  -3.92
iter:  12 00:14:10 -7491.201015c -6.66  -4.08c
iter:  13 00:18:03 -7491.200807c -6.09  -4.14c
iter:  14 00:21:56 -7491.200816c -6.40  -4.24c
iter:  15 00:25:49 -7491.200814c -6.90  -4.38c
iter:  16 00:29:42 -7491.200750c -7.34  -4.40c
iter:  17 00:33:37 -7491.200740c -7.69c -4.58c

Converged after 17 iterations.

Dipole moment: (17.618491, 59.614272, -0.002258) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +738.354279
Potential:     -812.477928
External:        +0.000000
XC:            -7415.364229
Entropy (-ST):   -0.974950
Local:           -1.225386
--------------------------
Free energy:   -7491.688215
Extrapolated:  -7491.200740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.22103    0.94461
  0   548      0.34600    0.40829
  0   549      0.38054    0.30737
  0   550      0.41865    0.22071

  1   547     -0.05802    1.87162
  1   548      0.03596    1.70131
  1   549      0.06192    1.62920
  1   550      0.10936    1.46437


Fermi level: 0.20994

No gap

Forces in eV/Ang:
  0 Cu   -0.02471   -0.02135   -0.07263
  1 Cu    0.03625    0.01549   -0.04849
  2 Cu    0.03505   -0.01237    0.03411
  3 Cu   -0.05429   -0.09924   -0.16855
  4 Cu   -0.02388    0.00542   -0.01216
  5 Cu    0.09407    0.00204   -0.00914
  6 Cu   -0.00142    0.00430   -0.02003
  7 Cu   -0.01491    0.04234    0.00897
  8 Cu    0.03562   -0.01245    0.01913
  9 Cu    0.00207    0.00415    0.00994
 10 Cu   -0.02644    0.00789   -0.00506
 11 Cu    0.01692    0.00344   -0.02331
 12 Cu   -0.00327    0.00017    0.01511
 13 Cu    0.00304    0.00494   -0.01054
 14 Cu    0.01497   -0.00005   -0.02853
 15 Cu    0.00484    0.03812   -0.00458
 16 Cu    0.01357    0.00357   -0.01486
 17 Cu    0.01730    0.00212    0.00847
 18 Cu    0.00485    0.00361    0.00827
 19 Cu    0.02138    0.00494   -0.02351
 20 Cu   -0.00346   -0.00470   -0.00659
 21 Cu   -0.00770   -0.00013   -0.00441
 22 Cu   -0.00152   -0.00137   -0.00652
 23 Cu   -0.00625    0.00087    0.00434
 24 Cu    0.00991   -0.00108   -0.00948
 25 Cu    0.00253    0.00194   -0.00883
 26 Cu    0.00721   -0.00089   -0.01507
 27 Cu    0.00572    0.00008   -0.00719
 28 Cu   -0.00289   -0.00221   -0.05974
 29 Cu   -0.01992    0.01623   -0.00726
 30 Cu   -0.02317    0.00178    0.00859
 31 Cu    0.00385   -0.00160   -0.03487
 32 Cu   -0.00390   -0.00096    0.00553
 33 Cu    0.00161    0.00934   -0.01634
 34 Cu    0.00472   -0.02514    0.00005
 35 Cu   -0.01471    0.00236    0.03146
 36 Cu   -0.04788    0.00104    0.05962
 37 Cu   -0.04064   -0.00365   -0.01457
 38 Cu   -0.01958   -0.01968    0.04163
 39 Cu    0.00920    0.00204    0.03657
 40 Cu   -0.09617    0.00153    0.02578
 41 Cu    0.02782   -0.00571   -0.00309
 42 Cu    0.02608   -0.05874   -0.01760
 43 Cu    0.01278   -0.00034    0.01432
 44 Cu   -0.07377   -0.01765    0.14048
 45 Cu    0.03257   -0.07859    0.05072
 46 Cu    0.06242    0.03300    0.16808
 47 Cu   -0.01188    0.00919   -0.02825
 48 Cu    0.02104   -0.00608   -0.08349
 49 Cu    0.03204    0.00168   -0.03490
 50 Cu    0.02552    0.02776   -0.06079
 51 Cu   -0.06984    0.05681   -0.06772
 52 Cu   -0.04096    0.00433    0.02052
 53 Cu    0.00143    0.00895   -0.01288
 54 Cu    0.02494    0.00767   -0.03021
 55 Cu    0.01500   -0.03823   -0.00843
 56 Cu    0.02520    0.02453    0.04260
 57 Cu    0.00405    0.01455   -0.01686
 58 Cu    0.00845    0.00937    0.01505
 59 Cu    0.04017    0.00221   -0.01309
 60 Cu    0.00710    0.00099   -0.01091
 61 Cu    0.00629    0.00295   -0.00344
 62 Cu    0.01739    0.00725    0.00521
 63 Cu   -0.01009   -0.03646   -0.00722
 64 Cu    0.00859    0.00418   -0.02109
 65 Cu    0.00520   -0.00168   -0.00942
 66 Cu    0.01437   -0.00140   -0.02159
 67 Cu    0.01675    0.00256    0.00182
 68 Cu   -0.00692    0.00603    0.00757
 69 Cu   -0.00721   -0.00066   -0.01118
 70 Cu   -0.00018    0.00149    0.00006
 71 Cu    0.00090    0.00065   -0.00796
 72 Cu    0.01365    0.00114   -0.00828
 73 Cu    0.00777   -0.00330   -0.01982
 74 Cu    0.00388   -0.00027   -0.00185
 75 Cu    0.00403   -0.00104   -0.01007
 76 Cu   -0.00791    0.00138    0.00642
 77 Cu   -0.01949   -0.01572    0.00615
 78 Cu   -0.01958   -0.00318   -0.01223
 79 Cu   -0.01273    0.00069    0.00585
 80 Cu   -0.01625    0.00257   -0.01090
 81 Cu   -0.01120   -0.00960   -0.00317
 82 Cu    0.01893    0.02052   -0.00533
 83 Cu   -0.02693   -0.00421   -0.01223
 84 Cu    0.00751   -0.00225    0.00530
 85 Cu   -0.02176    0.00794   -0.01316
 86 Cu   -0.04109    0.01214    0.03614
 87 Cu   -0.00656    0.00679   -0.03148
 88 Cu    0.02117   -0.00399    0.04399
 89 Cu    0.06153   -0.00296   -0.03025
 90 Cu   -0.00831    0.06445    0.01134
 91 Cu   -0.00854    0.00274    0.10879
 92 Cu   -0.04398    0.01577    0.02133
 93 Cu    0.00911    0.06532    0.10412
 94 Cu    0.08938   -0.04058    0.10110
 95 Cu   -0.03105   -0.01614    0.04505
 96 Cl   -0.07172    0.00611    0.02466
 97 Cl    0.02109   -0.01899    0.04110
 98 Cl   -0.01388    0.02417    0.04567
 99 Cl   -0.01991   -0.02965   -0.05987
100 Cl   -0.04487   -0.03505   -0.05774
101 Cl    0.04180   -0.04909   -0.03004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            CCu    |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu             Cu       |  
 |   Cu    Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.219348   -0.043761   10.051363    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.326621    1.777487   10.637497    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.265064    1.795375   10.666628    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.008243   -0.052091   10.078219    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.337786   -0.059848   11.244669    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.613414    1.794850   11.676283    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.769753    1.785347   11.772793    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.516640   -0.044904   11.236638    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.852061   -0.066866   12.350601    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.095278    1.784579   12.963632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.241659    1.784764   12.935169    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.003645   -0.064716   12.352271    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.321926   -0.071042   13.527047    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.578047    1.779050   14.121700    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.439763    1.784044   14.115130    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.166902   -0.051908   13.535441    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.831751   -0.073250   14.691817    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.789337    1.777969   15.259195    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.929212    1.781108   15.260613    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.689927   -0.069876   14.687189    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.026589   -0.073703   15.860764    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.281061    1.780699   16.450562    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.428894    1.776881   16.441567    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.177976   -0.070872   15.862682    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530362   -0.071683   17.000898    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.783876    1.781673   17.589752    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.632714    1.778017   17.589344    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.382166   -0.069202   17.011773    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.023206   -0.069428   18.189002    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.274389    1.782520   18.756027    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.120354    1.779041   18.761652    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.882210   -0.072695   18.186470    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.229954   -0.068131   19.332702    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.485542    1.777733   19.920368    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.641793    1.760643   19.911384    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.371515   -0.072356   19.335558    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.715710   -0.071707   20.482777    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.955738    1.783836   21.096624    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.801397    1.785888   21.092675    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.866902   -0.070415   20.500287    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.194892   -0.074213   21.775820    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.473284    1.775639   22.202849    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.292290    1.761681   22.215694    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.035847   -0.065399   21.691190    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.477087   -0.060981   22.786219    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.596294    1.792052   23.407029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.803326    1.790846   23.370189    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.531934   -0.076140   22.781288    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.192726    3.641837   10.055930    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.333286    5.497256   10.633669    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.172235    5.478141   10.626787    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.014918    3.642802   10.061918    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.346952    3.631482   11.229292    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.636324    5.481301   11.809381    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.778122    5.488083   11.767459    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.501542    3.617395   11.234661    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.852642    3.637024   12.344955    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.110159    5.480623   12.933504    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.254527    5.480668   12.933273    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.000265    3.633456   12.351065    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.316187    3.634499   13.526630    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.581606    5.483787   14.118375    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.433748    5.478864   14.114215    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.173340    3.614961   13.537492    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.836037    3.632636   14.695947    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.787609    5.482614   15.260199    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.935166    5.479898   15.251898    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.687372    3.629261   14.688445    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.026622    3.632909   15.866912    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.280866    5.478862   16.443593    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.431398    5.482954   16.441601    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.176507    3.630560   15.857589    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.531432    3.630789   17.007200    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.784185    5.478719   17.587826    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.634306    5.482004   17.595614    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.381320    3.628231   17.008227    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.022636    3.629155   18.192518    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.271750    5.477961   18.751360    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.124125    5.481184   18.759655    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.875796    3.631482   18.202809    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.228611    3.628550   19.322622    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.492141    5.483140   19.922869    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.634879    5.500748   19.911895    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.374857    3.631480   19.330192    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.695628    3.631089   20.512159    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.953606    5.475694   21.096964    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.804170    5.477460   21.090818    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.847906    3.631849   20.511791    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.166899    3.633975   21.628932    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.460459    5.488433   22.212077    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.304609    5.498802   22.209349    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.029475    3.627429   21.667599    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.486725    3.622184   22.811844    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.615655    5.473243   23.390934    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.786297    5.468882   23.378622    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.641087    3.638902   22.819502    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.337678    3.624747   24.863408    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.253006    3.635327   24.847383    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.246222   -0.071526   24.824270    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.567199    1.814586    8.602026    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.613146    5.519214    8.611619    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.501018    5.539119    8.588446    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:39:56 -7491.882028  -2.51
iter:   2 00:43:50 -7492.561528  -2.94  -2.49
iter:   3 00:47:43 -7491.330118  -3.42  -2.34
iter:   4 00:51:39 -7491.259694  -3.91  -2.84
iter:   5 00:55:47 -7491.254612c -4.29  -3.10
iter:   6 00:59:43 -7491.248508c -4.72  -3.31
iter:   7 01:03:50 -7491.247786c -5.01  -3.52
iter:   8 01:08:03 -7491.247775c -5.65  -3.66
iter:   9 01:12:38 -7491.247704c -5.99  -3.73
iter:  10 01:16:44 -7491.246719c -5.73  -3.77
iter:  11 01:21:13 -7491.246725c -5.46  -3.98
iter:  12 01:25:41 -7491.246553c -6.94  -4.10c
iter:  13 01:30:42 -7491.246315c -6.34  -4.13c
iter:  14 01:35:15 -7491.246386c -6.03  -4.22c
iter:  15 01:39:45 -7491.246337c -6.50  -4.50c
iter:  16 01:44:17 -7491.246289c -7.49c -4.46c

Converged after 16 iterations.

Dipole moment: (18.037728, 58.939506, 0.006846) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +735.670648
Potential:     -810.373152
External:        +0.000000
XC:            -7414.812410
Entropy (-ST):   -0.974474
Local:           -1.244138
--------------------------
Free energy:   -7491.733526
Extrapolated:  -7491.246289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.23132    0.91801
  0   548      0.35242    0.40353
  0   549      0.38754    0.30207
  0   550      0.42477    0.21843

  1   547     -0.05342    1.87205
  1   548      0.04416    1.69297
  1   549      0.06918    1.62216
  1   550      0.11195    1.47360


Fermi level: 0.21489

No gap

Forces in eV/Ang:
  0 Cu    0.00000   -0.01822   -0.03322
  1 Cu    0.00775    0.01051   -0.02898
  2 Cu   -0.03505   -0.01180    0.01184
  3 Cu    0.00046   -0.05368   -0.05429
  4 Cu   -0.00236   -0.02207   -0.02753
  5 Cu    0.06366   -0.01869    0.00820
  6 Cu    0.00026    0.00202   -0.01857
  7 Cu   -0.00729    0.01291   -0.01105
  8 Cu    0.03065   -0.01482   -0.00069
  9 Cu    0.00648    0.00178   -0.00920
 10 Cu    0.01680   -0.00061   -0.01727
 11 Cu    0.00311    0.00060   -0.02896
 12 Cu    0.00096    0.00402   -0.00602
 13 Cu    0.00580    0.00321   -0.02725
 14 Cu    0.00583   -0.00137   -0.01986
 15 Cu    0.01139    0.00258   -0.01628
 16 Cu    0.01287    0.00830   -0.01660
 17 Cu    0.01252    0.00664    0.00120
 18 Cu    0.01041   -0.00049   -0.01307
 19 Cu    0.00807    0.00488   -0.00652
 20 Cu    0.00949    0.00631   -0.01638
 21 Cu    0.00269    0.00172   -0.01921
 22 Cu    0.00664    0.01188   -0.00948
 23 Cu    0.00654    0.00062   -0.02023
 24 Cu   -0.00293   -0.00039    0.01180
 25 Cu   -0.00407   -0.00237    0.00260
 26 Cu   -0.00235    0.00234    0.00186
 27 Cu   -0.00808   -0.00632   -0.00270
 28 Cu   -0.01317   -0.00580   -0.00842
 29 Cu   -0.01505   -0.00427    0.01538
 30 Cu   -0.00876   -0.00622    0.00641
 31 Cu   -0.01774    0.00284    0.02033
 32 Cu   -0.00315   -0.00176    0.02666
 33 Cu   -0.00119    0.00508    0.01469
 34 Cu   -0.00856    0.00670    0.01320
 35 Cu   -0.00758    0.00074    0.02024
 36 Cu   -0.02218   -0.00044    0.03855
 37 Cu   -0.02411    0.00250    0.00559
 38 Cu    0.00884   -0.02060    0.03762
 39 Cu   -0.03604   -0.00058    0.06150
 40 Cu   -0.07148    0.00814   -0.01253
 41 Cu   -0.00624    0.01097    0.02003
 42 Cu    0.01324   -0.01913    0.00704
 43 Cu    0.00095   -0.00543   -0.01846
 44 Cu   -0.00377   -0.00622    0.06283
 45 Cu   -0.00700   -0.00565   -0.00560
 46 Cu   -0.00267    0.03525    0.05609
 47 Cu    0.06966    0.00097   -0.02867
 48 Cu    0.02688   -0.00123   -0.04150
 49 Cu    0.00525   -0.00211   -0.01397
 50 Cu   -0.02461    0.01689    0.00041
 51 Cu   -0.01515    0.05794   -0.03792
 52 Cu   -0.01676    0.02727   -0.01073
 53 Cu   -0.00685    0.00717   -0.03389
 54 Cu    0.03081    0.00552   -0.04159
 55 Cu    0.01335   -0.01399   -0.01273
 56 Cu    0.02361    0.01897    0.01686
 57 Cu   -0.00496    0.00738   -0.03748
 58 Cu    0.00140    0.00771   -0.01137
 59 Cu    0.01105    0.00295   -0.01858
 60 Cu    0.01271    0.00188   -0.01949
 61 Cu    0.01510    0.00162   -0.02044
 62 Cu    0.02660    0.00731    0.00176
 63 Cu    0.00254    0.00560   -0.01300
 64 Cu    0.00385    0.00068   -0.02106
 65 Cu    0.00520   -0.00514   -0.02760
 66 Cu    0.01553    0.00244   -0.02523
 67 Cu    0.01013    0.00440   -0.00071
 68 Cu    0.00235   -0.00319   -0.01130
 69 Cu    0.00082    0.00018   -0.01023
 70 Cu   -0.00245   -0.00990   -0.00680
 71 Cu    0.00349    0.00288   -0.00696
 72 Cu   -0.00169    0.00026   -0.00028
 73 Cu    0.00248    0.00262   -0.00088
 74 Cu   -0.00275   -0.00114   -0.00343
 75 Cu    0.00074    0.00615   -0.00786
 76 Cu   -0.00352    0.00395    0.01456
 77 Cu   -0.00878    0.00664    0.02210
 78 Cu   -0.01428    0.00519    0.00322
 79 Cu   -0.01681   -0.00329    0.00822
 80 Cu   -0.02625    0.00007    0.03915
 81 Cu   -0.01447   -0.00526    0.02141
 82 Cu    0.00522   -0.00882    0.00788
 83 Cu   -0.02518   -0.00103    0.00956
 84 Cu    0.01491    0.00030    0.04226
 85 Cu   -0.01604   -0.00084    0.00492
 86 Cu    0.00281    0.01503    0.02946
 87 Cu    0.00601   -0.00144    0.00703
 88 Cu    0.02266   -0.00316    0.05394
 89 Cu    0.01810   -0.02229    0.00701
 90 Cu   -0.00701    0.02309    0.02243
 91 Cu   -0.02757    0.00207    0.08822
 92 Cu   -0.01362    0.00988    0.00630
 93 Cu   -0.02362   -0.00261    0.02238
 94 Cu    0.02058   -0.04151    0.03461
 95 Cu    0.02272   -0.01112   -0.00682
 96 Cl   -0.05047    0.00844    0.06986
 97 Cl    0.01626   -0.00618    0.03612
 98 Cl    0.01282    0.00633    0.08165
 99 Cl   -0.01833   -0.02231   -0.04561
100 Cl   -0.04121   -0.02841   -0.04507
101 Cl    0.03077   -0.05648   -0.07267

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            CCu    |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu       Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu             Cu       |  
 |   Cu    Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.215688   -0.047719   10.037395    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.330509    1.781081   10.630835    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.273330    1.792125   10.673865    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.000056   -0.063238   10.056205    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.335284   -0.060877   11.239822    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.624161    1.790993   11.663915    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.769062    1.785510   11.767096    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.515263   -0.037854   11.237187    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.860657   -0.068761   12.347154    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.096302    1.785425   12.965879    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.243045    1.785871   12.931916    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.006029   -0.063650   12.345737    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.321664   -0.070236   13.529099    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.578759    1.779816   14.119123    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.442010    1.784195   14.112096    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.169507   -0.047461   13.535522    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.834433   -0.072138   14.688932    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.792139    1.778705   15.260908    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.930113    1.781660   15.261319    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.693175   -0.068825   14.683862    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.027313   -0.073629   15.858916    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.280755    1.780808   16.449128    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.429186    1.778355   16.439759    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.178519   -0.070651   15.861622    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530954   -0.071854   16.999803    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.783967    1.781831   17.588388    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.632889    1.777871   17.586484    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.382195   -0.069921   17.010321    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.020796   -0.069976   18.183505    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.271275    1.782793   18.756912    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.116833    1.778186   18.763301    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.880704   -0.072829   18.184907    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.229613   -0.068259   19.334102    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.485584    1.778858   19.918902    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.639602    1.757612   19.910121    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.368886   -0.072277   19.337967    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.710727   -0.071574   20.485430    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.946985    1.784634   21.100623    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.798986    1.783744   21.100195    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.864133   -0.070553   20.505098    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.183273   -0.072463   21.789287    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.475729    1.777842   22.205490    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.294608    1.754001   22.213822    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.037713   -0.066768   21.691875    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.474064   -0.065202   22.803517    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.601113    1.779775   23.418726    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.813025    1.791677   23.395435    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.528003   -0.073540   22.778947    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.198242    3.640444   10.040264    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.336868    5.496450   10.629755    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.170460    5.483206   10.622059    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.002554    3.650237   10.053529    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.342992    3.635153   11.230936    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.636924    5.483745   11.807277    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.783886    5.489007   11.759550    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.506492    3.612072   11.232074    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.857655    3.641333   12.347715    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.112009    5.482888   12.927443    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.256474    5.482395   12.932061    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.005977    3.634388   12.345081    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.318928    3.635021   13.524324    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.583770    5.484389   14.116838    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.438195    5.480250   14.115390    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.172810    3.611988   13.538323    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.837743    3.633276   14.692219    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.788718    5.482307   15.258135    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.937901    5.479960   15.247935    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.690271    3.629988   14.688261    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.026167    3.633167   15.867686    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.280152    5.478959   16.441755    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.430909    5.481776   16.440773    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.176870    3.630795   15.856392    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.532711    3.630910   17.005905    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.785587    5.478381   17.584206    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.634319    5.482066   17.594474    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.382089    3.628829   17.005542    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.021694    3.629419   18.192206    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.269022    5.477971   18.754014    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.120669    5.481803   18.758895    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.872943    3.631418   18.202961    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.224154    3.628519   19.325191    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.488759    5.482034   19.924144    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.636227    5.503290   19.908848    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.370421    3.631115   19.328672    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.695787    3.631009   20.517545    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.948668    5.475289   21.098369    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.798282    5.479043   21.099168    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.846290    3.632297   20.511694    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.169764    3.632142   21.636022    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.467780    5.485173   22.209401    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.302102    5.507317   22.213351    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.025355    3.628262   21.687406    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.481102    3.625640   22.813774    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.615333    5.483272   23.412078    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.802242    5.465934   23.393735    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.642527    3.635173   22.821222    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.322875    3.626459   24.879794    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.257041    3.631835   24.856597    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.241705   -0.067842   24.847873    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.562932    1.808205    8.586852    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.602961    5.511338    8.596347    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.509859    5.525996    8.569645    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:51:17 -7491.580111  -2.88
iter:   2 01:55:28 -7491.979368  -3.16  -2.64
iter:   3 01:59:57 -7491.297580  -3.69  -2.47
iter:   4 02:04:18 -7491.273331  -4.79  -3.04
iter:   5 02:08:34 -7491.269333c -4.57  -3.24
iter:   6 02:13:10 -7491.267350c -5.05  -3.50
iter:   7 02:17:29 -7491.266816c -5.70  -3.73
iter:   8 02:21:46 -7491.266611c -6.05  -3.85
iter:   9 02:25:54 -7491.266673c -6.00  -3.94
iter:  10 02:29:59 -7491.266834c -6.40  -4.09c
iter:  11 02:34:01 -7491.266564c -6.27  -4.03c
iter:  12 02:38:10 -7491.266465c -7.17  -4.23c
iter:  13 02:42:31 -7491.266427c -6.58  -4.39c
iter:  14 02:47:04 -7491.266430c -7.24  -4.66c
iter:  15 02:51:05 -7491.266417c -7.51c -4.80c

Converged after 15 iterations.

Dipole moment: (18.270519, 58.816147, 0.010043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +732.807109
Potential:     -808.103624
External:        +0.000000
XC:            -7414.219223
Entropy (-ST):   -0.974440
Local:           -1.263459
--------------------------
Free energy:   -7491.753637
Extrapolated:  -7491.266417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.23139    0.90050
  0   548      0.35197    0.39392
  0   549      0.38608    0.29697
  0   550      0.42241    0.21629

  1   547     -0.05697    1.87214
  1   548      0.04483    1.68206
  1   549      0.06652    1.61969
  1   550      0.10739    1.47782


Fermi level: 0.21143

No gap

Forces in eV/Ang:
  0 Cu    0.00821   -0.01256   -0.01961
  1 Cu   -0.00811    0.00786   -0.02373
  2 Cu   -0.03604   -0.00577   -0.00349
  3 Cu    0.01926   -0.02647   -0.00356
  4 Cu    0.01696   -0.02844   -0.03112
  5 Cu    0.01812   -0.00578   -0.00135
  6 Cu    0.00219    0.00163   -0.02049
  7 Cu   -0.00137   -0.00004   -0.02065
  8 Cu    0.01375   -0.00656   -0.01031
  9 Cu    0.01075   -0.00121   -0.01629
 10 Cu    0.02564   -0.00275   -0.02637
 11 Cu    0.00110   -0.00542   -0.02905
 12 Cu    0.00584    0.00426   -0.02628
 13 Cu    0.01061    0.00563   -0.02963
 14 Cu    0.00546   -0.00225   -0.01813
 15 Cu    0.02069   -0.01184   -0.02204
 16 Cu    0.01040    0.00518   -0.01374
 17 Cu    0.00837    0.00621   -0.01236
 18 Cu    0.00822    0.00044   -0.01841
 19 Cu    0.00180   -0.00110   -0.00471
 20 Cu    0.01043    0.00985   -0.00948
 21 Cu    0.00487   -0.00144   -0.01491
 22 Cu    0.00792    0.00891   -0.00466
 23 Cu    0.00644   -0.00002   -0.02051
 24 Cu   -0.00668    0.00134    0.01050
 25 Cu   -0.00952   -0.00622    0.00510
 26 Cu   -0.00716    0.00318    0.01511
 27 Cu   -0.00920   -0.00594   -0.00201
 28 Cu   -0.01361   -0.00364    0.01726
 29 Cu   -0.01084   -0.00589    0.01713
 30 Cu   -0.00073    0.00035    0.01024
 31 Cu   -0.01446    0.00385    0.03154
 32 Cu   -0.01006   -0.00309    0.01934
 33 Cu   -0.00392    0.00516    0.02891
 34 Cu   -0.01815    0.01754    0.02056
 35 Cu   -0.00960    0.00266    0.01284
 36 Cu   -0.00535    0.00031    0.00998
 37 Cu   -0.00885   -0.00012    0.01585
 38 Cu    0.01475   -0.00957    0.03245
 39 Cu   -0.03822   -0.00165    0.06601
 40 Cu   -0.01718    0.00466   -0.00894
 41 Cu   -0.02618    0.01580    0.03049
 42 Cu    0.00422    0.00291    0.02150
 43 Cu   -0.00092   -0.00743   -0.01465
 44 Cu    0.03429   -0.00263    0.02059
 45 Cu   -0.02059    0.02688   -0.01370
 46 Cu   -0.02538    0.02630   -0.00206
 47 Cu    0.05945   -0.00053   -0.01558
 48 Cu    0.02198   -0.00167   -0.02193
 49 Cu    0.00115   -0.00710   -0.01402
 50 Cu   -0.02994    0.00951    0.00053
 51 Cu    0.00961    0.03523   -0.01228
 52 Cu    0.00007    0.02518   -0.02506
 53 Cu   -0.00734    0.00354   -0.03224
 54 Cu    0.02193    0.00147   -0.04021
 55 Cu    0.01005   -0.00305   -0.01608
 56 Cu    0.01960    0.00083   -0.01196
 57 Cu   -0.00227    0.00428   -0.01938
 58 Cu    0.00061    0.00559   -0.02113
 59 Cu   -0.00103    0.00762   -0.02331
 60 Cu    0.01114    0.00299   -0.02278
 61 Cu    0.01392   -0.00142   -0.03165
 62 Cu    0.01533    0.00757   -0.00822
 63 Cu    0.01479    0.01831   -0.02234
 64 Cu    0.00472    0.00119   -0.02220
 65 Cu    0.00950   -0.00183   -0.02637
 66 Cu    0.01226    0.00337   -0.01977
 67 Cu    0.00505    0.00833   -0.01063
 68 Cu    0.00719   -0.00589   -0.01658
 69 Cu    0.00530    0.00514   -0.00270
 70 Cu   -0.00122   -0.00588   -0.01033
 71 Cu    0.00736    0.00360   -0.01087
 72 Cu   -0.00990   -0.00069    0.00164
 73 Cu   -0.00542    0.00721    0.00322
 74 Cu   -0.00809   -0.00192    0.00224
 75 Cu   -0.00502    0.00797    0.01010
 76 Cu   -0.00830    0.00351    0.01217
 77 Cu   -0.00579    0.00591    0.02065
 78 Cu   -0.00702   -0.00091    0.01629
 79 Cu   -0.01443   -0.00279    0.00969
 80 Cu   -0.01722    0.00191    0.05018
 81 Cu   -0.01117   -0.00730    0.02681
 82 Cu   -0.00898   -0.01863    0.02000
 83 Cu   -0.00822   -0.00149    0.02349
 84 Cu    0.00978    0.00023    0.02728
 85 Cu   -0.01218   -0.00069    0.01784
 86 Cu    0.01757    0.00478    0.02695
 87 Cu    0.00931   -0.00485    0.02191
 88 Cu    0.01411   -0.00174    0.03869
 89 Cu   -0.01081   -0.02371    0.02774
 90 Cu   -0.00353   -0.00255    0.02702
 91 Cu   -0.02820    0.00288    0.05244
 92 Cu   -0.00469    0.00559    0.01230
 93 Cu   -0.03111   -0.02837   -0.00363
 94 Cu   -0.01003   -0.02741    0.00024
 95 Cu    0.02662   -0.00833    0.00506
 96 Cl   -0.01649    0.00882    0.06195
 97 Cl    0.01375    0.00049    0.02161
 98 Cl    0.02299   -0.00565    0.08744
 99 Cl   -0.01531   -0.01452   -0.02378
100 Cl   -0.03764   -0.02083   -0.02569
101 Cl    0.00707   -0.04774   -0.06280

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            CCu    |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |       Cu    Cu       Cu   Cu  
 |    | CCu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu             Cu |  
 |    |    Cu             Cu       |  
 |    Cu   Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.213299   -0.052855   10.021633    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.332814    1.785447   10.621238    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.277597    1.788627   10.679787    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.994914   -0.076549   10.035822    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.335868   -0.065502   11.231237    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.634586    1.787735   11.651292    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.768812    1.785919   11.758914    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.513966   -0.031381   11.234824    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.869712   -0.070876   12.342375    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.098838    1.785942   12.965768    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.247381    1.786594   12.925171    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.008560   -0.063674   12.335884    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.322391   -0.068984   13.526821    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.581045    1.781452   14.112987    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.445011    1.784031   14.106759    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.175094   -0.044968   13.532593    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.838186   -0.070678   14.684604    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.795730    1.780124   15.260256    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.931792    1.782350   15.259684    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.696363   -0.068358   14.679895    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.029186   -0.072269   15.856511    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.281063    1.780502   16.446337    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.430432    1.780571   16.437723    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.179691   -0.070468   15.858300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530636   -0.071754   16.999688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.782666    1.781071   17.587677    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.631979    1.778113   17.586164    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.381180   -0.071256   17.008622    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.016742   -0.070793   18.181485    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.267135    1.782406   18.759815    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.113553    1.778005   18.766452    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.877971   -0.072476   18.187134    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.227608   -0.068856   19.337164    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.485097    1.780768   19.921667    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.634725    1.756943   19.911850    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.364898   -0.071719   19.341747    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.705673   -0.071355   20.488274    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.938201    1.785015   21.106680    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.798162    1.781487   21.111044    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.857868   -0.070965   20.516645    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.172755   -0.070519   21.801631    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.474522    1.782473   22.212202    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.296977    1.747589   22.215195    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.039541   -0.069057   21.691554    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.474551   -0.069693   22.824771    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.603195    1.771750   23.429049    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.818670    1.795443   23.417629    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.530199   -0.071120   22.775242    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.205909    3.638789   10.022882    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.340704    5.494557   10.623753    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.165587    5.489025   10.616434    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.992559    3.660641   10.044935    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.339762    3.641424   11.228946    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.636636    5.486330   11.801449    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.791580    5.489898   11.747098    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.512284    3.606776   11.227427    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.864809    3.644524   12.347593    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.113721    5.485559   12.920697    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.258466    5.484678   12.928103    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.011079    3.636529   12.336245    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.322790    3.635949   13.519104    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.587400    5.484627   14.110905    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.443554    5.482573   14.114954    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.174703    3.611479   13.535723    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.840099    3.634124   14.685752    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.791276    5.482026   15.253154    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.941904    5.480462   15.241969    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.693515    3.631988   14.686164    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.026794    3.632644   15.866274    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.280304    5.480004   16.440054    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.430384    5.480268   16.438514    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.178333    3.631475   15.853649    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.532385    3.630889   17.004936    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.785895    5.479117   17.581092    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.633059    5.481877   17.593981    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.381921    3.630418   17.005198    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.019386    3.630055   18.193147    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.265736    5.478477   18.759001    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.116749    5.481712   18.760778    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.868509    3.631085   18.204428    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.218330    3.628871   19.334134    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.484419    5.479781   19.928807    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.635633    5.503401   19.909069    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.366208    3.630489   19.330586    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.696873    3.630905   20.524562    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.942604    5.475105   21.102436    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.794864    5.480263   21.110311    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.845964    3.632024   20.514689    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.173674    3.630222   21.646933    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.472744    5.478854   22.211088    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.299316    5.514443   22.220675    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.018093    3.629406   21.711032    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.475107    3.629491   22.817957    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.611432    5.489325   23.432151    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.815422    5.460289   23.407240    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.646514    3.630623   22.825321    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.308322    3.629215   24.901817    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.262603    3.628764   24.867016    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.241656   -0.065455   24.878055    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.556977    1.800617    8.570623    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.588531    5.501496    8.579654    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.518001    5.507964    8.545314    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:57:59 -7492.132940  -2.65
iter:   2 03:02:36 -7491.865608  -2.86  -2.40
iter:   3 03:07:02 -7491.553272  -3.40  -2.52
iter:   4 03:11:33 -7491.291452  -4.28  -2.65
iter:   5 03:15:43 -7491.285663c -4.62  -3.17
iter:   6 03:19:42 -7491.282951c -4.95  -3.39
iter:   7 03:24:22 -7491.281906c -5.58  -3.63
iter:   8 03:28:50 -7491.281695c -6.14  -3.77
iter:   9 03:32:52 -7491.281968c -5.51  -3.83
iter:  10 03:37:17 -7491.282002c -6.02  -4.00
iter:  11 03:41:35 -7491.281978c -6.32  -4.00c
iter:  12 03:46:05 -7491.281536c -6.33  -4.01c
iter:  13 03:50:03 -7491.281483c -6.77  -4.33c
iter:  14 03:55:14 -7491.281477c -7.18  -4.59c
iter:  15 03:59:24 -7491.281480c -7.51c -4.73c

Converged after 15 iterations.

Dipole moment: (18.461094, 59.134834, 0.007152) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +729.284614
Potential:     -805.352118
External:        +0.000000
XC:            -7413.442010
Entropy (-ST):   -0.974688
Local:           -1.284622
--------------------------
Free energy:   -7491.768824
Extrapolated:  -7491.281480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.22777    0.88426
  0   548      0.35042    0.37725
  0   549      0.38100    0.29238
  0   550      0.41699    0.21344

  1   547     -0.06401    1.87231
  1   548      0.04480    1.66326
  1   549      0.06040    1.61728
  1   550      0.09986    1.48023


Fermi level: 0.20452

No gap

Forces in eV/Ang:
  0 Cu    0.01211   -0.00275   -0.00775
  1 Cu   -0.01805    0.00263   -0.01908
  2 Cu   -0.01457   -0.00287   -0.02749
  3 Cu    0.02728   -0.00514    0.03062
  4 Cu    0.02371   -0.01843   -0.03353
  5 Cu   -0.01779    0.00175   -0.01621
  6 Cu    0.00301    0.00182   -0.02481
  7 Cu    0.00460   -0.00998   -0.03049
  8 Cu   -0.00504    0.00119   -0.01991
  9 Cu    0.00883   -0.00215   -0.01661
 10 Cu    0.02134   -0.00358   -0.03388
 11 Cu    0.00528   -0.00661   -0.02710
 12 Cu    0.00704    0.00390   -0.03709
 13 Cu    0.01206    0.00439   -0.02475
 14 Cu    0.00884   -0.00290   -0.01250
 15 Cu    0.02038   -0.01418   -0.02444
 16 Cu    0.01055    0.00351   -0.01018
 17 Cu    0.00450    0.00535   -0.02056
 18 Cu    0.00500    0.00068   -0.01793
 19 Cu   -0.00217   -0.00225   -0.00315
 20 Cu    0.00823    0.00864   -0.00144
 21 Cu    0.00229   -0.00068   -0.00476
 22 Cu    0.00265    0.00311   -0.00076
 23 Cu    0.00245   -0.00053   -0.01613
 24 Cu   -0.00507    0.00248    0.00693
 25 Cu   -0.01097   -0.00339    0.00962
 26 Cu   -0.00785    0.00713    0.02232
 27 Cu   -0.00550   -0.00062   -0.00054
 28 Cu   -0.01192   -0.00108    0.03627
 29 Cu   -0.00775   -0.00578    0.01525
 30 Cu    0.00230    0.00530    0.00847
 31 Cu   -0.00615    0.00302    0.02628
 32 Cu   -0.01200   -0.00390    0.01010
 33 Cu   -0.00266    0.00146    0.03370
 34 Cu   -0.01954    0.01648    0.02379
 35 Cu   -0.01139    0.00316    0.00469
 36 Cu    0.01089   -0.00037   -0.01207
 37 Cu    0.01033   -0.00133    0.01944
 38 Cu    0.00593    0.00011    0.02332
 39 Cu   -0.02180   -0.00247    0.04876
 40 Cu    0.02891    0.00001    0.00474
 41 Cu   -0.02668    0.01056    0.03866
 42 Cu   -0.00510    0.01230    0.03101
 43 Cu    0.00187   -0.00598    0.01321
 44 Cu    0.03902   -0.00030    0.00354
 45 Cu   -0.02170    0.02380   -0.00105
 46 Cu   -0.03399    0.01328   -0.03996
 47 Cu    0.01915    0.00036    0.01329
 48 Cu    0.01397   -0.00476   -0.00260
 49 Cu    0.00216   -0.01152   -0.01942
 50 Cu   -0.02209    0.00167   -0.00817
 51 Cu    0.02619    0.00652    0.00453
 52 Cu    0.01420    0.01164   -0.03611
 53 Cu   -0.00643    0.00245   -0.02453
 54 Cu    0.01009   -0.00457   -0.03441
 55 Cu    0.00448    0.00763   -0.01879
 56 Cu    0.00502   -0.00807   -0.03326
 57 Cu    0.00666   -0.00218   -0.00528
 58 Cu    0.00452    0.00116   -0.02672
 59 Cu   -0.00562    0.00710   -0.02843
 60 Cu    0.00739    0.00213   -0.02406
 61 Cu    0.01025   -0.00097   -0.03288
 62 Cu    0.00275    0.00411   -0.01651
 63 Cu    0.02040    0.01888   -0.02591
 64 Cu    0.00587   -0.00031   -0.01347
 65 Cu    0.00769    0.00077   -0.01193
 66 Cu    0.00227    0.00464   -0.00554
 67 Cu    0.00313    0.00606   -0.01603
 68 Cu    0.00762   -0.00391   -0.01563
 69 Cu    0.00621    0.00531    0.00804
 70 Cu    0.00160    0.00073   -0.01015
 71 Cu    0.00735    0.00411   -0.01134
 72 Cu   -0.01157   -0.00001    0.00208
 73 Cu   -0.01098    0.00547    0.01093
 74 Cu   -0.01138   -0.00523    0.00812
 75 Cu   -0.01000    0.00427    0.02055
 76 Cu   -0.00579    0.00244    0.00567
 77 Cu   -0.00411    0.00380    0.01506
 78 Cu   -0.00312   -0.00442    0.01965
 79 Cu   -0.00357   -0.00130    0.00291
 80 Cu   -0.00205    0.00276    0.04100
 81 Cu   -0.00217   -0.00433    0.02342
 82 Cu   -0.01851   -0.01670    0.02616
 83 Cu    0.00372   -0.00161    0.02432
 84 Cu   -0.00696    0.00002    0.01197
 85 Cu   -0.00019   -0.00202    0.02476
 86 Cu    0.01645   -0.00375    0.02288
 87 Cu    0.00405   -0.00536    0.02737
 88 Cu    0.00202   -0.00191    0.01678
 89 Cu   -0.02443   -0.01305    0.04428
 90 Cu   -0.00241   -0.01751    0.02578
 91 Cu   -0.01700    0.00370    0.00801
 92 Cu   -0.00035    0.00049    0.02237
 93 Cu   -0.02648   -0.02108   -0.01225
 94 Cu   -0.02856   -0.00712   -0.01917
 95 Cu    0.01772   -0.00397    0.02206
 96 Cl    0.00384    0.00348    0.03091
 97 Cl    0.00880    0.00665    0.01394
 98 Cl    0.02143   -0.01224    0.02362
 99 Cl   -0.00939   -0.00831    0.00209
100 Cl   -0.02852   -0.01110   -0.00566
101 Cl   -0.00911   -0.02169   -0.02359

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            CCu    |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |       Cu    Cu       Cu   Cu  
 |    | CCu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu             Cu |  
 |    |    Cu             Cu       |  
 |    Cu   Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.213454   -0.056324   10.011176    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.332098    1.788323   10.612530    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.277772    1.786109   10.679303    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.995429   -0.086184   10.026813    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.339074   -0.070547   11.221608    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.639537    1.786126   11.642794    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.769119    1.786497   11.750737    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.513655   -0.028793   11.229228    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.874376   -0.072138   12.337460    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.101419    1.785993   12.963360    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.252264    1.786553   12.916706    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.010923   -0.064554   12.326405    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.323698   -0.067762   13.520566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.584007    1.782975   14.105922    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.448119    1.783521   14.101630    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.180919   -0.045055   13.527339    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.841960   -0.069270   14.680553    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.798586    1.781728   15.257151    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.933540    1.782818   15.256293    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.698070   -0.068285   14.677045    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.031350   -0.070382   15.854806    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.281433    1.780314   16.443993    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.431438    1.782267   16.436344    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.180611   -0.070427   15.854117    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.529895   -0.071374   17.000648    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.780489    1.780298   17.588634    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.630492    1.779300   17.588956    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.379888   -0.072049   17.007560    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.012729   -0.071469   18.184878    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.263496    1.781492   18.763600    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.111721    1.778643   18.769384    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.875598   -0.071868   18.191595    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.224858   -0.069754   19.340587    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.484576    1.782146   19.927844    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.629470    1.758519   19.916329    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.360966   -0.070957   19.345071    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.703636   -0.071317   20.489634    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.934524    1.784944   21.112228    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.798129    1.780006   21.120698    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.851842   -0.071529   20.529735    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.169239   -0.069439   21.808562    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.470852    1.786536   22.221329    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.297932    1.744894   22.220114    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.041005   -0.071091   21.693581    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.477698   -0.072392   22.840901    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.601751    1.769365   23.435123    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.817499    1.800249   23.426194    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.534718   -0.069727   22.774534    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.212338    3.637152   10.012104    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.343536    5.491976   10.617164    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.160242    5.492779   10.611418    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.990118    3.668378   10.039724    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.339332    3.646550   11.222922    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.635488    5.488205   11.794355    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.797595    5.489860   11.735009    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.516135    3.604473   11.222136    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.869685    3.645625   12.343701    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.115537    5.486854   12.915861    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.260281    5.486201   12.922425    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.013603    3.638633   12.327365    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.326020    3.636730   13.512621    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.590944    5.484709   14.102986    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.447187    5.484487   14.112493    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.178390    3.613337   13.530431    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.842284    3.634543   14.680126    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.793747    5.481888   15.248586    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.944581    5.481410   15.237633    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.695996    3.633903   14.682875    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.028094    3.631909   15.863321    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.281158    5.481235   16.440086    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.430328    5.479505   16.435849    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.180129    3.632444   15.850508    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.530770    3.630909   17.004663    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.784659    5.480168   17.580875    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.630816    5.481001   17.594805    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.380489    3.631836   17.007598    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.017334    3.630792   18.194661    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.263141    5.479218   18.764083    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.113810    5.481046   18.764310    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.865435    3.630702   18.205705    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.214585    3.629464   19.344783    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.481704    5.477846   19.934708    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.632997    5.501439   19.912967    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.363929    3.629872   19.334795    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.696664    3.630819   20.530347    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.939179    5.474890   21.107812    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.794718    5.480582   21.119879    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.846310    3.631215   20.519680    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.176419    3.628872   21.656212    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.473178    5.473386   22.217975    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.297276    5.516889   22.228393    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.011675    3.630526   21.726420    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.471196    3.631812   22.823781    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.605786    5.490822   23.442589    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.819448    5.455271   23.413219    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.650690    3.627433   22.831276    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.299832    3.631226   24.918025    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.267133    3.627854   24.875118    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.245269   -0.065548   24.895449    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.552130    1.794935    8.561610    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.576112    5.494164    8.569292    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.521826    5.494610    8.528996    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:06:28 -7492.627754  -2.60
iter:   2 04:10:58 -7491.439143  -2.74  -2.31
iter:   3 04:16:02 -7491.354393  -4.11  -2.90
iter:   4 04:20:10 -7491.299469c -4.82  -2.95
iter:   5 04:24:11 -7491.293530c -4.69  -3.21
iter:   6 04:28:39 -7491.292174c -5.21  -3.51
iter:   7 04:33:49 -7491.291543c -5.88  -3.68
iter:   8 04:38:21 -7491.291385c -6.05  -3.79
iter:   9 04:42:19 -7491.291683c -5.61  -3.92
iter:  10 04:46:39 -7491.291378c -6.20  -4.02c
iter:  11 04:51:05 -7491.291287c -6.43  -4.13c
iter:  12 04:55:15 -7491.291238c -6.66  -4.27c
iter:  13 04:59:39 -7491.291235c -7.62c -4.63c

Converged after 13 iterations.

Dipole moment: (18.555167, 59.668259, 0.001995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +726.934326
Potential:     -803.577583
External:        +0.000000
XC:            -7412.851750
Entropy (-ST):   -0.974929
Local:           -1.308764
--------------------------
Free energy:   -7491.778700
Extrapolated:  -7491.291235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.22543    0.87508
  0   548      0.35164    0.36091
  0   549      0.37770    0.29011
  0   550      0.41388    0.21136

  1   547     -0.06856    1.87272
  1   548      0.04741    1.64372
  1   549      0.05698    1.61482
  1   550      0.09560    1.48044


Fermi level: 0.20031

No gap

Forces in eV/Ang:
  0 Cu    0.01002    0.00424   -0.00200
  1 Cu   -0.01797   -0.00221   -0.01196
  2 Cu    0.01098    0.00041   -0.03771
  3 Cu    0.02335    0.00960    0.03419
  4 Cu    0.01711    0.00132   -0.02373
  5 Cu   -0.02718    0.00531   -0.02025
  6 Cu    0.00378    0.00100   -0.02069
  7 Cu    0.00664   -0.00995   -0.02633
  8 Cu   -0.01728    0.01041   -0.01825
  9 Cu    0.00622   -0.00165   -0.01791
 10 Cu    0.00748   -0.00187   -0.02888
 11 Cu    0.00815   -0.00368   -0.01808
 12 Cu    0.00522   -0.00054   -0.03161
 13 Cu    0.00726    0.00264   -0.01591
 14 Cu    0.01070   -0.00138   -0.00965
 15 Cu    0.01180   -0.00526   -0.01958
 16 Cu    0.00743    0.00190   -0.00980
 17 Cu    0.00140    0.00298   -0.01960
 18 Cu   -0.00140    0.00036   -0.01027
 19 Cu   -0.00299   -0.00171   -0.00250
 20 Cu    0.00382    0.00461    0.00300
 21 Cu    0.00007    0.00109    0.00233
 22 Cu   -0.00224   -0.00301    0.00037
 23 Cu   -0.00140    0.00066   -0.00498
 24 Cu   -0.00348    0.00264    0.00071
 25 Cu   -0.00841   -0.00066    0.00537
 26 Cu   -0.00455    0.00742    0.01491
 27 Cu   -0.00041    0.00447    0.00000
 28 Cu   -0.00736    0.00131    0.03157
 29 Cu   -0.00350   -0.00398    0.01131
 30 Cu    0.00357    0.00686    0.00360
 31 Cu    0.00389    0.00212    0.00704
 32 Cu   -0.00641   -0.00362    0.00451
 33 Cu   -0.00089    0.00133    0.02627
 34 Cu   -0.01158    0.00413    0.02311
 35 Cu   -0.00961    0.00141    0.00395
 36 Cu    0.01478   -0.00129   -0.01021
 37 Cu    0.02072   -0.00288    0.01399
 38 Cu   -0.00562    0.00646    0.01338
 39 Cu    0.00195   -0.00153    0.02175
 40 Cu    0.03795   -0.00397    0.01085
 41 Cu   -0.01222   -0.00281    0.03124
 42 Cu   -0.00803    0.01194    0.02563
 43 Cu    0.00123   -0.00165    0.03068
 44 Cu    0.02652    0.00119   -0.00423
 45 Cu   -0.01342    0.01460    0.01606
 46 Cu   -0.02746    0.00311   -0.04241
 47 Cu   -0.02036    0.00078    0.03228
 48 Cu    0.00520   -0.00761    0.00458
 49 Cu    0.00486   -0.01106   -0.01756
 50 Cu   -0.00733   -0.00626   -0.01757
 51 Cu    0.02786   -0.01859    0.00877
 52 Cu    0.01484   -0.00729   -0.03100
 53 Cu    0.00058   -0.00117   -0.00711
 54 Cu    0.00155   -0.00666   -0.01773
 55 Cu    0.00137    0.00851   -0.01527
 56 Cu   -0.00663   -0.01458   -0.03505
 57 Cu    0.00793   -0.00482    0.00311
 58 Cu    0.00980   -0.00245   -0.02284
 59 Cu   -0.00405    0.00045   -0.02020
 60 Cu    0.00059    0.00205   -0.01785
 61 Cu    0.00552   -0.00051   -0.02409
 62 Cu   -0.00513    0.00036   -0.01565
 63 Cu    0.01493    0.00672   -0.02430
 64 Cu    0.00639   -0.00168   -0.00457
 65 Cu    0.00453    0.00247    0.00305
 66 Cu   -0.00725    0.00437    0.00327
 67 Cu    0.00108    0.00140   -0.01387
 68 Cu    0.00512   -0.00101   -0.01182
 69 Cu    0.00278    0.00287    0.00866
 70 Cu    0.00299    0.00653   -0.00633
 71 Cu    0.00326    0.00256   -0.01080
 72 Cu   -0.00724    0.00128   -0.00119
 73 Cu   -0.01152    0.00342    0.01178
 74 Cu   -0.00676   -0.00506    0.00878
 75 Cu   -0.00792   -0.00086    0.01494
 76 Cu   -0.00368    0.00068   -0.00195
 77 Cu   -0.00336    0.00167    0.00593
 78 Cu    0.00033   -0.00523    0.01314
 79 Cu    0.00725   -0.00035    0.00188
 80 Cu    0.00713    0.00237    0.02058
 81 Cu    0.00530   -0.00272    0.01433
 82 Cu   -0.01632   -0.00449    0.02766
 83 Cu    0.00669   -0.00070    0.01567
 84 Cu   -0.01389   -0.00074    0.00187
 85 Cu    0.00922   -0.00048    0.02131
 86 Cu    0.00627   -0.00804    0.01495
 87 Cu   -0.00641   -0.00304    0.02621
 88 Cu   -0.00795   -0.00033   -0.00365
 89 Cu   -0.01750    0.00397    0.04063
 90 Cu   -0.00304   -0.01940    0.01395
 91 Cu   -0.00166    0.00140   -0.02000
 92 Cu   -0.00511   -0.00395    0.02502
 93 Cu   -0.01414   -0.01173   -0.00682
 94 Cu   -0.02941    0.00638   -0.01628
 95 Cu    0.00341    0.00079    0.03246
 96 Cl    0.00720   -0.00093   -0.00617
 97 Cl   -0.00032    0.00806    0.00692
 98 Cl    0.01125   -0.01151   -0.01986
 99 Cl   -0.00350   -0.00397    0.00942
100 Cl   -0.01335   -0.00499   -0.00300
101 Cl   -0.01170    0.00094    0.00727

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            Cu     |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |       Cu    Cu       Cu   Cu  
 |    | CCu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu             Cu |  
 |    |    Cu             Cu       |  
 |    Cu   Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.215369   -0.057578   10.006399    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.329170    1.789274   10.606259    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.276941    1.784986   10.673154    ( 0.0000,  0.0000,  0.0000)
   3 Cu     8.999983   -0.090421   10.027573    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.343122   -0.073304   11.213356    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.639564    1.786087   11.638387    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.769949    1.787002   11.744023    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.514266   -0.029301   11.222398    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.874102   -0.071547   12.333333    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.103640    1.785744   12.958893    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.255749    1.786133   12.908454    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.013071   -0.065616   12.319156    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.325112   -0.067289   13.512650    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.586544    1.784116   14.099572    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.451111    1.783020   14.097253    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.185358   -0.046111   13.521347    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.844951   -0.068166   14.676894    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.800297    1.783063   15.252706    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.934419    1.782998   15.252686    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.698399   -0.068446   14.675447    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.033128   -0.068646   15.854033    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.281720    1.780438   16.442654    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.431789    1.782831   16.435600    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.180959   -0.070301   15.850886    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.528897   -0.070810   17.001758    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.778119    1.779738   17.590052    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.629090    1.781021   17.592767    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.378951   -0.071895   17.007133    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.009628   -0.071752   18.191091    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.261072    1.780386   18.767446    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.111427    1.779859   18.771304    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.874667   -0.071148   18.195362    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.222599   -0.070756   19.343757    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.484183    1.783131   19.935230    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.625440    1.760316   19.922563    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.357768   -0.070375   19.347955    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.704277   -0.071527   20.490653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.936007    1.784384   21.116189    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.797803    1.779700   21.127672    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.848649   -0.071994   20.540602    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.171200   -0.069483   21.810657    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.467124    1.788071   22.230385    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.297589    1.745356   22.226505    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.041681   -0.072241   21.698247    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.482188   -0.073185   22.849369    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.598403    1.771492   23.438645    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.811756    1.804569   23.423539    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.537273   -0.069311   22.777824    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.216390    3.635409   10.007963    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.345469    5.489256   10.611356    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.156304    5.493646   10.606746    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.993900    3.670832   10.037827    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.340853    3.648323   11.215139    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.634719    5.488819   11.788948    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.801107    5.489028   11.726293    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.517949    3.604583   11.217340    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.871323    3.644210   12.337459    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.116982    5.486818   12.913457    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.262371    5.486652   12.916386    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.014035    3.639610   12.320557    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.327682    3.637398   13.506544    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.593684    5.484656   14.095233    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.448600    5.485552   14.109033    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.182323    3.615495   13.523672    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.844173    3.634445   14.676445    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.795628    5.482014   15.246075    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.945047    5.482562   15.235524    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.697361    3.635068   14.679373    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.029548    3.631301   15.859695    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.282030    5.482202   16.441094    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.430711    5.479916   16.433564    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.181496    3.633333   15.847325    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.528815    3.631110   17.004488    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.782359    5.481291   17.582868    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.628756    5.479827   17.596472    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.378651    3.632495   17.010830    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.015780    3.631354   18.195754    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.261393    5.479971   18.767810    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.112332    5.480040   18.767973    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.864762    3.630350   18.206996    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.213405    3.630109   19.353777    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.481132    5.476407   19.940158    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.629571    5.499368   19.919645    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.363332    3.629473   19.339511    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.695270    3.630668   20.534131    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.938958    5.474884   21.113209    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.796237    5.479952   21.126501    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.845957    3.630333   20.525853    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.177115    3.628363   21.661382    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.471039    5.471026   22.227505    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.295915    5.515317   22.234250    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.008008    3.631172   21.731775    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.468576    3.632248   22.830264    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.600387    5.488628   23.444818    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.815947    5.452269   23.413427    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.653451    3.626126   22.838667    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.296735    3.632133   24.924711    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.269300    3.628776   24.880030    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.249991   -0.067403   24.899649    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.549169    1.791649    8.558982    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.568123    5.489903    8.564270    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.522058    5.488069    8.522557    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:06:35 -7492.734855  -2.65
iter:   2 05:10:45 -7491.616582  -2.70  -2.29
iter:   3 05:14:41 -7491.578344  -3.55  -2.68
iter:   4 05:18:51 -7491.305068c -4.22  -2.66
iter:   5 05:23:52 -7491.301256c -5.13  -3.30
iter:   6 05:27:45 -7491.299555c -5.01  -3.45
iter:   7 05:31:48 -7491.299166c -5.85  -3.79
iter:   8 05:36:02 -7491.298974c -6.06  -3.84
iter:   9 05:40:05 -7491.299299c -5.68  -3.96
iter:  10 05:44:07 -7491.299236c -6.43  -4.10c
iter:  11 05:48:28 -7491.298899c -6.35  -4.08c
iter:  12 05:52:57 -7491.298834c -6.31  -4.29c
iter:  13 05:57:05 -7491.298824c -6.99  -4.53c
iter:  14 06:01:23 -7491.298801c -7.03  -4.73c
iter:  15 06:06:00 -7491.298801c -7.84c -4.85c

Converged after 15 iterations.

Dipole moment: (18.569475, 60.081771, -0.002109) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +724.962094
Potential:     -802.002568
External:        +0.000000
XC:            -7412.461767
Entropy (-ST):   -0.975061
Local:           -1.309030
--------------------------
Free energy:   -7491.786331
Extrapolated:  -7491.298801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.22444    0.87167
  0   548      0.35427    0.34834
  0   549      0.37616    0.28976
  0   550      0.41275    0.21031

  1   547     -0.07057    1.87311
  1   548      0.05106    1.62783
  1   549      0.05610    1.61232
  1   550      0.09411    1.47970


Fermi level: 0.19863

No gap

Forces in eV/Ang:
  0 Cu    0.00497    0.00217   -0.01292
  1 Cu   -0.00739   -0.00463   -0.01724
  2 Cu    0.02071   -0.00009   -0.03937
  3 Cu    0.01221    0.00555    0.00902
  4 Cu    0.00561    0.00679   -0.01575
  5 Cu   -0.01437    0.00174   -0.01968
  6 Cu    0.00740   -0.00074   -0.01582
  7 Cu    0.00724   -0.00509   -0.02156
  8 Cu   -0.01542    0.00598   -0.01230
  9 Cu    0.00216   -0.00093   -0.01365
 10 Cu   -0.00273    0.00025   -0.01414
 11 Cu    0.00703   -0.00116   -0.01225
 12 Cu    0.00540   -0.00204   -0.01423
 13 Cu    0.00237   -0.00056   -0.00421
 14 Cu    0.00770    0.00024   -0.00262
 15 Cu    0.00205   -0.00152   -0.00969
 16 Cu    0.00193   -0.00105   -0.00899
 17 Cu    0.00168    0.00060   -0.01016
 18 Cu   -0.00297   -0.00020   -0.00223
 19 Cu    0.00006    0.00145   -0.00090
 20 Cu    0.00111   -0.00071    0.00307
 21 Cu   -0.00129    0.00336    0.00579
 22 Cu   -0.00452   -0.00422    0.00438
 23 Cu   -0.00229    0.00192    0.00483
 24 Cu   -0.00114    0.00172    0.00204
 25 Cu   -0.00460    0.00350    0.00716
 26 Cu    0.00015    0.00386    0.00623
 27 Cu    0.00191    0.00623    0.00310
 28 Cu   -0.00333    0.00235    0.01860
 29 Cu    0.00061    0.00050    0.01240
 30 Cu    0.00060    0.00282    0.00160
 31 Cu    0.00693    0.00122   -0.00366
 32 Cu    0.00027   -0.00100    0.00653
 33 Cu   -0.00220   -0.00210    0.01114
 34 Cu   -0.00297   -0.00108    0.01621
 35 Cu   -0.00245   -0.00018    0.00524
 36 Cu    0.00893   -0.00130    0.00362
 37 Cu    0.01746   -0.00033    0.00496
 38 Cu   -0.00912    0.00447    0.00798
 39 Cu    0.01287   -0.00033   -0.00261
 40 Cu    0.02019   -0.00442    0.01191
 41 Cu    0.00070   -0.00523    0.02209
 42 Cu   -0.00886    0.00316    0.01827
 43 Cu   -0.00324    0.00126    0.03290
 44 Cu    0.00553    0.00130    0.00536
 45 Cu   -0.00507    0.00081    0.02671
 46 Cu   -0.01532   -0.00175   -0.01625
 47 Cu   -0.03189    0.00087    0.03844
 48 Cu    0.00066   -0.00587   -0.00873
 49 Cu    0.00548   -0.00619   -0.02106
 50 Cu    0.00953   -0.00825   -0.02601
 51 Cu    0.01803   -0.01889   -0.00756
 52 Cu    0.00847   -0.01008   -0.02147
 53 Cu    0.00727   -0.00246    0.00509
 54 Cu   -0.00036   -0.00515   -0.01077
 55 Cu    0.00220    0.00391   -0.01587
 56 Cu   -0.00911   -0.00657   -0.02177
 57 Cu    0.00877   -0.00318    0.00029
 58 Cu    0.00738   -0.00361   -0.01423
 59 Cu   -0.00007   -0.00422   -0.01208
 60 Cu    0.00066    0.00014   -0.00773
 61 Cu    0.00031    0.00119   -0.00804
 62 Cu   -0.00182   -0.00106   -0.00921
 63 Cu    0.00604    0.00069   -0.01437
 64 Cu    0.00329    0.00081    0.00147
 65 Cu    0.00169    0.00271    0.00575
 66 Cu   -0.00810    0.00305    0.00751
 67 Cu    0.00073   -0.00304   -0.00613
 68 Cu    0.00207    0.00301   -0.00461
 69 Cu   -0.00121   -0.00080    0.00538
 70 Cu    0.00143    0.00680    0.00175
 71 Cu   -0.00096    0.00110   -0.00307
 72 Cu   -0.00129    0.00255    0.00118
 73 Cu   -0.00812   -0.00066    0.01405
 74 Cu   -0.00004   -0.00180    0.00810
 75 Cu   -0.00066   -0.00337    0.00653
 76 Cu   -0.00203   -0.00072    0.00371
 77 Cu   -0.00072   -0.00163    0.00455
 78 Cu    0.00054   -0.00147    0.00563
 79 Cu    0.00854    0.00054    0.00453
 80 Cu    0.01103   -0.00005    0.00170
 81 Cu    0.00356    0.00234    0.00500
 82 Cu   -0.00986    0.00040    0.02038
 83 Cu   -0.00159   -0.00005    0.00496
 84 Cu   -0.01406   -0.00118    0.00090
 85 Cu    0.01073   -0.00131    0.01049
 86 Cu   -0.00166   -0.00481    0.00961
 87 Cu   -0.00801    0.00021    0.01896
 88 Cu   -0.01419    0.00081   -0.01431
 89 Cu   -0.00592    0.00662    0.02896
 90 Cu   -0.00624   -0.00889    0.00786
 91 Cu    0.00660   -0.00204   -0.01981
 92 Cu   -0.00196   -0.00548    0.02110
 93 Cu   -0.00500   -0.00033    0.00731
 94 Cu   -0.01915    0.00932    0.00195
 95 Cu   -0.00758    0.00277    0.03118
 96 Cl   -0.00561   -0.00422   -0.02480
 97 Cl   -0.00699    0.00732    0.01938
 98 Cl    0.00241   -0.00783   -0.03262
 99 Cl    0.00034   -0.00190   -0.00607
100 Cl   -0.00152   -0.00137   -0.01061
101 Cl   -0.00264    0.01006    0.02361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            Cu     |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |       Cu    Cu       Cu   Cu  
 |    | CCu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu             Cu |  
 |    |    Cu             Cu       |  
 |   Cu    Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.217468   -0.058953   10.001162    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.325960    1.790317   10.599382    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.276031    1.783754   10.666412    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.004975   -0.095068   10.028407    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.347560   -0.076327   11.204308    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.639595    1.786045   11.633555    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.770859    1.787556   11.736662    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.514936   -0.029858   11.214909    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.873802   -0.070898   12.328806    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.106074    1.785471   12.953996    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.259570    1.785673   12.899407    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.015426   -0.066780   12.311208    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.326662   -0.066771   13.503971    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.589325    1.785367   14.092609    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.454392    1.782471   14.092453    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.190226   -0.047268   13.514776    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.848230   -0.066955   14.672883    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.802174    1.784527   15.247832    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.935383    1.783196   15.248731    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.698759   -0.068623   14.673694    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.035079   -0.066742   15.853185    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.282035    1.780575   16.441185    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.432174    1.783451   16.434785    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.181341   -0.070162   15.847343    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.527801   -0.070192   17.002975    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.775520    1.779125   17.591606    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.627554    1.782907   17.596946    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.377923   -0.071726   17.006664    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.006228   -0.072062   18.197902    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.258414    1.779172   18.771663    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.111104    1.781192   18.773411    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.873645   -0.070359   18.199494    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.220121   -0.071856   19.347233    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.483752    1.784211   19.943329    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.621020    1.762285   19.929399    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.354261   -0.069737   19.351118    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.704981   -0.071758   20.491771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.937633    1.783770   21.120533    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.797445    1.779366   21.135320    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.845147   -0.072505   20.552518    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.173350   -0.069531   21.812955    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.463036    1.789754   22.240314    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.297214    1.745863   22.233514    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.042422   -0.073502   21.703364    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.487111   -0.074055   22.858654    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.594733    1.773823   23.442507    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.805460    1.809306   23.420627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.540075   -0.068855   22.781432    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.220833    3.633498   10.003421    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.347590    5.486275   10.604986    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.151986    5.494598   10.601624    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.998048    3.673522   10.035747    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.342520    3.650268   11.206606    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.633877    5.489492   11.783018    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.804958    5.488115   11.716735    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.519938    3.604704   11.212080    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.873118    3.642659   12.330613    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.118567    5.486778   12.910820    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.264662    5.487147   12.909764    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.014508    3.640680   12.313091    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.329504    3.638130   13.499881    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.596689    5.484597   14.086731    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.450149    5.486720   14.105239    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.186636    3.617860   13.516261    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.846245    3.634338   14.672408    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.797691    5.482152   15.243322    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.945558    5.483825   15.233212    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.698858    3.636344   14.675533    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.031142    3.630634   15.855720    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.282986    5.483262   16.442200    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.431131    5.480365   16.431058    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.182996    3.634308   15.843835    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.526672    3.631330   17.004295    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.779836    5.482522   17.585053    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.626496    5.478539   17.598301    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.376635    3.633218   17.014373    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.014077    3.631971   18.196952    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.259477    5.480796   18.771897    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.110711    5.478938   18.771990    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.864024    3.629963   18.208412    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.212112    3.630816   19.363639    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.480505    5.474830   19.946135    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.625814    5.497097   19.926968    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.362678    3.629036   19.344682    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.693741    3.630502   20.538280    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.938715    5.474877   21.119127    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.797902    5.479262   21.133761    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.845571    3.629366   20.532621    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.177878    3.627806   21.667052    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.468693    5.468437   22.237955    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.294424    5.513593   22.240672    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.003987    3.631880   21.737647    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.465703    3.632726   22.837373    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.594467    5.486222   23.447263    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.812108    5.448978   23.413655    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.656479    3.624693   22.846771    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.293339    3.633128   24.932042    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.271676    3.629786   24.885417    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.255169   -0.069437   24.904253    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.545923    1.788046    8.556101    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.559362    5.485232    8.558763    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.522311    5.480896    8.515497    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:13:03 -7492.969068  -2.57
iter:   2 06:17:33 -7491.462933  -2.65  -2.26
iter:   3 06:21:51 -7491.335486  -4.22  -2.90
iter:   4 06:26:07 -7491.308208c -5.07  -3.07
iter:   5 06:30:14 -7491.303274c -4.99  -3.25
iter:   6 06:34:21 -7491.301865c -5.12  -3.48
iter:   7 06:38:33 -7491.301462c -5.85  -3.73
iter:   8 06:42:42 -7491.301341c -6.10  -3.82
iter:   9 06:47:14 -7491.301496c -5.70  -3.97
iter:  10 06:51:14 -7491.301386c -6.47  -4.06c
iter:  11 06:56:10 -7491.301387c -6.58  -4.11c
iter:  12 07:00:23 -7491.301183c -6.19  -4.11c
iter:  13 07:05:06 -7491.301144c -7.10  -4.57c
iter:  14 07:09:18 -7491.301125c -7.31  -4.79c
iter:  15 07:13:44 -7491.301124c -7.90c -4.87c

Converged after 15 iterations.

Dipole moment: (18.580766, 60.532641, -0.004359) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +723.199965
Potential:     -800.637596
External:        +0.000000
XC:            -7412.055193
Entropy (-ST):   -0.975217
Local:           -1.320691
--------------------------
Free energy:   -7491.788732
Extrapolated:  -7491.301124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.22383    0.86804
  0   548      0.35732    0.33587
  0   549      0.37500    0.28931
  0   550      0.41216    0.20889

  1   547     -0.07226    1.87351
  1   548      0.05405    1.61454
  1   549      0.05715    1.60479
  1   550      0.09305    1.47860


Fermi level: 0.19729

No gap

Forces in eV/Ang:
  0 Cu   -0.00057    0.00115   -0.02095
  1 Cu    0.00448   -0.00710   -0.02013
  2 Cu    0.03081    0.00012   -0.03927
  3 Cu   -0.00132    0.00471   -0.01549
  4 Cu   -0.00799    0.01577   -0.00508
  5 Cu   -0.00020   -0.00215   -0.01912
  6 Cu    0.01057   -0.00295   -0.00956
  7 Cu    0.00702    0.00168   -0.01519
  8 Cu   -0.01286    0.00329   -0.00555
  9 Cu   -0.00253   -0.00001   -0.00976
 10 Cu   -0.01470    0.00219    0.00282
 11 Cu    0.00620    0.00302   -0.00495
 12 Cu    0.00479   -0.00316    0.00442
 13 Cu   -0.00376   -0.00441    0.00767
 14 Cu    0.00353    0.00226    0.00310
 15 Cu   -0.00995    0.00511    0.00007
 16 Cu   -0.00424   -0.00299   -0.00869
 17 Cu    0.00159   -0.00248   -0.00091
 18 Cu   -0.00568   -0.00078    0.00492
 19 Cu    0.00287    0.00519   -0.00105
 20 Cu   -0.00217   -0.00584    0.00150
 21 Cu   -0.00242    0.00548    0.00676
 22 Cu   -0.00704   -0.00640    0.00552
 23 Cu   -0.00367    0.00369    0.01402
 24 Cu    0.00097    0.00081    0.00098
 25 Cu   -0.00027    0.00700    0.00485
 26 Cu    0.00563   -0.00072   -0.00665
 27 Cu    0.00523    0.00869    0.00400
 28 Cu    0.00135    0.00376    0.00146
 29 Cu    0.00519    0.00440    0.00922
 30 Cu   -0.00206   -0.00219   -0.00241
 31 Cu    0.01091    0.00015   -0.01798
 32 Cu    0.00779    0.00224    0.00680
 33 Cu   -0.00249   -0.00668   -0.00591
 34 Cu    0.00906   -0.00993    0.00694
 35 Cu    0.00557   -0.00216    0.00536
 36 Cu    0.00226   -0.00111    0.01877
 37 Cu    0.01306    0.00092   -0.00408
 38 Cu   -0.01423    0.00197    0.00140
 39 Cu    0.02509    0.00126   -0.03066
 40 Cu    0.00064   -0.00481    0.01502
 41 Cu    0.01595   -0.01047    0.00862
 42 Cu   -0.00839   -0.00654    0.00903
 43 Cu   -0.00807    0.00434    0.03426
 44 Cu   -0.01958    0.00150    0.01551
 45 Cu    0.00524   -0.01427    0.03943
 46 Cu    0.00130   -0.00828    0.01191
 47 Cu   -0.04429    0.00050    0.04236
 48 Cu   -0.00551   -0.00502   -0.01948
 49 Cu    0.00552   -0.00042   -0.02107
 50 Cu    0.02746   -0.01072   -0.03313
 51 Cu    0.00681   -0.02300   -0.02176
 52 Cu    0.00013   -0.01610   -0.01081
 53 Cu    0.01492   -0.00418    0.01913
 54 Cu   -0.00196   -0.00337   -0.00114
 55 Cu    0.00268   -0.00260   -0.01465
 56 Cu   -0.01218    0.00016   -0.00631
 57 Cu    0.00876   -0.00168   -0.00417
 58 Cu    0.00542   -0.00467   -0.00463
 59 Cu    0.00576   -0.01066   -0.00270
 60 Cu   -0.00018   -0.00278    0.00241
 61 Cu   -0.00538    0.00307    0.00912
 62 Cu    0.00004   -0.00292   -0.00312
 63 Cu   -0.00533   -0.00862   -0.00351
 64 Cu    0.00030    0.00202    0.00742
 65 Cu   -0.00183    0.00298    0.00838
 66 Cu   -0.00957    0.00119    0.01058
 67 Cu   -0.00050   -0.00837    0.00089
 68 Cu   -0.00139    0.00639    0.00194
 69 Cu   -0.00571   -0.00463   -0.00116
 70 Cu    0.00033    0.00771    0.00822
 71 Cu   -0.00625   -0.00120    0.00314
 72 Cu    0.00479    0.00355    0.00096
 73 Cu   -0.00413   -0.00418    0.01225
 74 Cu    0.00791    0.00234    0.00449
 75 Cu    0.00681   -0.00689   -0.00614
 76 Cu   -0.00017   -0.00255    0.00619
 77 Cu    0.00193   -0.00411   -0.00094
 78 Cu    0.00153    0.00315   -0.00484
 79 Cu    0.01045    0.00157    0.00527
 80 Cu    0.01483   -0.00304   -0.02210
 81 Cu    0.00286    0.00875   -0.00489
 82 Cu   -0.00017    0.00896    0.01018
 83 Cu   -0.00924    0.00080   -0.00947
 84 Cu   -0.01383   -0.00144    0.00052
 85 Cu    0.01234   -0.00065   -0.00123
 86 Cu   -0.01286   -0.00058    0.00338
 87 Cu   -0.01182    0.00371    0.01071
 88 Cu   -0.02048    0.00245   -0.02660
 89 Cu    0.00851    0.01230    0.01438
 90 Cu   -0.00889    0.00329   -0.00175
 91 Cu    0.01586   -0.00583   -0.02027
 92 Cu   -0.00053   -0.00728    0.01650
 93 Cu    0.00789    0.01255    0.02401
 94 Cu   -0.00607    0.01344    0.02154
 95 Cu   -0.01919    0.00500    0.03019
 96 Cl   -0.00528   -0.00622   -0.04226
 97 Cl   -0.01383    0.00350    0.02413
 98 Cl   -0.00476   -0.00293   -0.04270
 99 Cl    0.00474   -0.00005   -0.01252
100 Cl    0.00832    0.00277   -0.01354
101 Cl   -0.00267    0.02031    0.04203

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            Cu     |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |       Cu    Cu       Cu   Cu  
 |    | CCu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu             Cu |  
 |    |    Cu             Cu       |  
 |   Cu    Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.217580   -0.059013    9.998469    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.325987    1.789842   10.596901    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.279194    1.783574   10.662267    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.005214   -0.094913   10.027003    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.347288   -0.075186   11.202817    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.639377    1.785664   11.630526    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.771883    1.787302   11.734885    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.515705   -0.029673   11.212754    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.872753   -0.070532   12.327498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.106109    1.785456   12.952741    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.258820    1.785843   12.898630    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.016253   -0.066572   12.309803    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.327268   -0.066964   13.503554    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.589267    1.785084   14.092638    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.455046    1.782630   14.092364    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.189885   -0.046934   13.514224    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.848193   -0.067102   14.671672    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.802520    1.784440   15.247303    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.934956    1.783165   15.248810    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.699087   -0.068132   14.673397    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.035103   -0.067079   15.853232    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.281853    1.781094   16.441681    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.431564    1.782944   16.435217    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.181064   -0.069807   15.848298    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.527775   -0.070056   17.003143    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.775211    1.779694   17.592203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.627908    1.783024   17.596707    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.378308   -0.070922   17.006970    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.006010   -0.071736   18.198644    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.258596    1.779466   18.772917    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.110878    1.781056   18.773432    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.874497   -0.070274   18.198352    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.220577   -0.071746   19.348146    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.483424    1.783638   19.943502    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.621334    1.761611   19.930567    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.354396   -0.069879   19.351765    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.705423   -0.071868   20.493087    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.938790    1.783904   21.120917    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.796198    1.779412   21.136390    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.846696   -0.072435   20.551389    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.173829   -0.069916   21.815329    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.463860    1.788869   22.242196    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.296357    1.745340   22.235066    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.041737   -0.073292   21.706988    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.487089   -0.074046   22.859386    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.594810    1.772766   23.446686    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.805172    1.808670   23.421691    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.535766   -0.068656   22.785955    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.220878    3.632812   10.000940    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.348274    5.485879   10.602467    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.153865    5.493765   10.598201    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.998858    3.671501   10.033594    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.342807    3.649066   11.204753    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.635227    5.489244   11.784313    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.805231    5.487689   11.715531    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.520554    3.604484   11.210127    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.872206    3.642579   12.329152    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.119676    5.486628   12.910016    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.265439    5.486776   12.908531    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.015124    3.639842   12.311857    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.329750    3.637962   13.499454    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.596524    5.484884   14.086732    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.450379    5.486577   14.104575    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.186616    3.617387   13.515360    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.846512    3.634533   14.672662    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.797738    5.482457   15.243836    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.944738    5.484054   15.233965    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.698982    3.635700   14.675208    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.031182    3.631151   15.855551    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.282549    5.482949   16.442223    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.431191    5.481107   16.431566    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.182585    3.634302   15.843764    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.526911    3.631681   17.004318    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.779201    5.482270   17.586325    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.626995    5.478623   17.598891    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.377062    3.632675   17.014174    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.013881    3.631789   18.197581    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.259429    5.480485   18.772193    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.110691    5.479181   18.771979    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.864905    3.630080   18.208974    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.213325    3.630596   19.362558    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.480587    5.475529   19.946259    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.625411    5.497645   19.928443    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.361713    3.629074   19.344345    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.692173    3.630366   20.538912    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.939689    5.474684   21.119763    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.796891    5.479224   21.135081    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.844373    3.629607   20.534425    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.176067    3.627915   21.664999    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.469036    5.469388   22.240313    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.293446    5.513668   22.241281    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.004947    3.631475   21.736650    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.465403    3.632175   22.839503    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.594461    5.487076   23.449967    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.811493    5.450180   23.415805    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.655259    3.624932   22.850132    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.292291    3.632684   24.929588    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.270684    3.630141   24.888529    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.254507   -0.069881   24.903149    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.546007    1.787565    8.554200    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.559088    5.484882    8.556505    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.522202    5.481799    8.517875    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:20:36 -7491.349257  -3.96
iter:   2 07:24:50 -7491.334212  -4.20  -3.05
iter:   3 07:28:52 -7491.323945c -4.63  -3.16
iter:   4 07:32:59 -7491.305005c -5.31  -3.23
iter:   5 07:37:00 -7491.304367c -5.48  -3.74
iter:   6 07:41:10 -7491.304139c -6.09  -4.06c
iter:   7 07:45:09 -7491.304094c -6.60  -4.22c
iter:   8 07:49:20 -7491.304105c -6.91  -4.36c
iter:   9 07:53:35 -7491.304103c -7.35  -4.52c
iter:  10 07:58:04 -7491.304096c -6.93  -4.64c
iter:  11 08:02:43 -7491.304096c -7.98c -4.81c

Converged after 11 iterations.

Dipole moment: (18.574998, 60.442543, -0.002232) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +722.725706
Potential:     -800.272232
External:        +0.000000
XC:            -7411.954411
Entropy (-ST):   -0.975044
Local:           -1.315637
--------------------------
Free energy:   -7491.791618
Extrapolated:  -7491.304096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.22681    0.86382
  0   548      0.35999    0.33433
  0   549      0.37697    0.28968
  0   550      0.41475    0.20802

  1   547     -0.07014    1.87351
  1   548      0.05676    1.61269
  1   549      0.06002    1.60240
  1   550      0.09514    1.47873


Fermi level: 0.19941

No gap

Forces in eV/Ang:
  0 Cu    0.00240   -0.00065   -0.01461
  1 Cu    0.00297   -0.00673   -0.01367
  2 Cu    0.01198    0.00082   -0.02853
  3 Cu    0.00225    0.00621   -0.00623
  4 Cu   -0.00483    0.00636   -0.00239
  5 Cu    0.00416   -0.00079   -0.00455
  6 Cu    0.00774   -0.00284   -0.00526
  7 Cu    0.00591   -0.00168   -0.01352
  8 Cu   -0.00606    0.00143   -0.00278
  9 Cu    0.00133   -0.00019   -0.01193
 10 Cu   -0.00910    0.00153    0.00421
 11 Cu    0.00256    0.00254   -0.00177
 12 Cu    0.00308   -0.00345    0.00456
 13 Cu   -0.00492   -0.00429    0.00388
 14 Cu   -0.00107    0.00216   -0.00068
 15 Cu   -0.01001    0.00379   -0.00112
 16 Cu   -0.00533   -0.00276   -0.00691
 17 Cu   -0.00108   -0.00252   -0.00036
 18 Cu   -0.00385   -0.00074    0.00309
 19 Cu    0.00172    0.00286   -0.00090
 20 Cu   -0.00150   -0.00428   -0.00147
 21 Cu   -0.00017    0.00377    0.00248
 22 Cu   -0.00317   -0.00381    0.00350
 23 Cu   -0.00264    0.00239    0.01029
 24 Cu   -0.00011    0.00041    0.00090
 25 Cu    0.00065    0.00388    0.00221
 26 Cu    0.00523   -0.00239   -0.00771
 27 Cu    0.00311    0.00445    0.00244
 28 Cu    0.00503    0.00254   -0.00196
 29 Cu    0.00586    0.00379    0.00668
 30 Cu   -0.00037   -0.00277   -0.00171
 31 Cu    0.00629   -0.00034   -0.00961
 32 Cu    0.00657    0.00265    0.00781
 33 Cu   -0.00210   -0.00572   -0.00585
 34 Cu    0.00977   -0.00763    0.00457
 35 Cu    0.00655   -0.00201    0.00588
 36 Cu   -0.00300    0.00003    0.01933
 37 Cu    0.00512    0.00018   -0.00170
 38 Cu   -0.00749   -0.00140    0.00100
 39 Cu    0.01410    0.00047   -0.01903
 40 Cu   -0.00606   -0.00284    0.00360
 41 Cu    0.00881   -0.00701    0.00354
 42 Cu   -0.00481   -0.00162    0.00886
 43 Cu   -0.00899    0.00394    0.01949
 44 Cu   -0.01189    0.00244    0.00462
 45 Cu    0.00084    0.00006    0.02339
 46 Cu   -0.00050   -0.00635    0.00323
 47 Cu   -0.01990   -0.00103    0.02649
 48 Cu   -0.00329   -0.00230   -0.01427
 49 Cu   -0.00223    0.00133   -0.01315
 50 Cu    0.01567   -0.00905   -0.01402
 51 Cu    0.00856   -0.01741   -0.01260
 52 Cu    0.00004   -0.00863   -0.00808
 53 Cu    0.00978   -0.00444    0.00769
 54 Cu   -0.00024   -0.00133   -0.00021
 55 Cu    0.00078   -0.00163   -0.01335
 56 Cu   -0.00505   -0.00137   -0.00257
 57 Cu    0.00223   -0.00051   -0.00760
 58 Cu    0.00354   -0.00362   -0.00287
 59 Cu    0.00363   -0.00860    0.00100
 60 Cu   -0.00050   -0.00147    0.00220
 61 Cu   -0.00454    0.00190    0.00668
 62 Cu   -0.00177   -0.00256   -0.00128
 63 Cu   -0.00596   -0.00756   -0.00178
 64 Cu   -0.00123    0.00160    0.00225
 65 Cu   -0.00092    0.00174    0.00284
 66 Cu   -0.00449   -0.00015    0.00403
 67 Cu   -0.00218   -0.00508   -0.00004
 68 Cu    0.00010    0.00436    0.00216
 69 Cu   -0.00298   -0.00352   -0.00514
 70 Cu   -0.00079    0.00451    0.00701
 71 Cu   -0.00575   -0.00120    0.00495
 72 Cu    0.00298    0.00192    0.00174
 73 Cu   -0.00239   -0.00197    0.00694
 74 Cu    0.00784    0.00333    0.00009
 75 Cu    0.00663   -0.00356   -0.00893
 76 Cu   -0.00195   -0.00187    0.00702
 77 Cu    0.00332   -0.00253   -0.00019
 78 Cu    0.00309    0.00342   -0.00386
 79 Cu    0.00572    0.00157    0.00602
 80 Cu    0.00811   -0.00222   -0.01691
 81 Cu    0.00236    0.00670   -0.00280
 82 Cu    0.00276    0.00788    0.00548
 83 Cu   -0.00447    0.00144   -0.00728
 84 Cu   -0.00450   -0.00127    0.00339
 85 Cu    0.00421    0.00053   -0.00012
 86 Cu   -0.00741    0.00243   -0.00055
 87 Cu   -0.00777    0.00287    0.00608
 88 Cu   -0.01012    0.00284   -0.01275
 89 Cu    0.00283    0.00798    0.00917
 90 Cu   -0.00385    0.00078    0.00128
 91 Cu    0.00906   -0.00492   -0.00976
 92 Cu    0.00173   -0.00624    0.01709
 93 Cu    0.00371   -0.00189    0.01321
 94 Cu   -0.00659    0.00826    0.00993
 95 Cu   -0.01024    0.00467    0.01230
 96 Cl   -0.00605   -0.00187   -0.00908
 97 Cl   -0.00645    0.00195    0.02420
 98 Cl    0.00793   -0.00278   -0.00253
 99 Cl    0.00276   -0.00206   -0.02272
100 Cl   -0.00040    0.00261   -0.02139
101 Cl    0.00371    0.00589    0.00914

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            Cu     |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |       Cu    Cu       Cu   Cu  
 |    | CCu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu             Cu |  
 |    |    Cu             Cu       |  
 |   Cu    Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.217726   -0.059092    9.994943    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.326022    1.789221   10.593654    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.283335    1.783339   10.656841    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.005526   -0.094710   10.025165    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.346932   -0.073694   11.200865    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.639091    1.785167   11.626562    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.773223    1.786969   11.732559    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.516711   -0.029432   11.209933    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.871380   -0.070053   12.325786    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.106154    1.785437   12.951098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.257838    1.786067   12.897614    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.017337   -0.066301   12.307964    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.328062   -0.067216   13.503008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.589191    1.784713   14.092676    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.455902    1.782838   14.092248    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.189438   -0.046496   13.513501    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.848145   -0.067294   14.670086    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.802973    1.784327   15.246610    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.934398    1.783125   15.248914    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.699517   -0.067490   14.673009    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.035134   -0.067519   15.853293    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.281616    1.781775   16.442330    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.430764    1.782280   16.435782    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.180701   -0.069343   15.849548    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.527741   -0.069879   17.003363    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.774806    1.780439   17.592984    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.628372    1.783177   17.596394    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.378813   -0.069868   17.007371    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.005726   -0.071309   18.199614    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.258834    1.779850   18.774558    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.110581    1.780878   18.773460    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.875613   -0.070164   18.196858    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.221174   -0.071603   19.349340    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.482995    1.782887   19.943729    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.621745    1.760727   19.932097    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.354573   -0.070066   19.352611    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.706003   -0.072012   20.494809    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.940304    1.784079   21.121420    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.794566    1.779473   21.137792    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.848723   -0.072344   20.549912    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.174456   -0.070420   21.818437    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.464938    1.787710   22.244659    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.295236    1.744656   22.237098    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.040841   -0.073016   21.711732    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.487061   -0.074034   22.860344    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.594912    1.771383   23.452156    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.804796    1.807839   23.423083    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.530126   -0.068397   22.791874    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.220937    3.631915    9.997693    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.349169    5.485362   10.599168    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.156325    5.492674   10.593722    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.999918    3.668856   10.030775    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.343183    3.647494   11.202329    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.636994    5.488919   11.786008    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.805589    5.487131   11.713954    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.521361    3.604196   11.207570    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.871011    3.642474   12.327241    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.121128    5.486430   12.908963    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.266456    5.486289   12.906918    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.015931    3.638744   12.310241    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.330071    3.637742   13.498896    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.596308    5.485258   14.086733    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.450680    5.486389   14.103705    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.186591    3.616767   13.514181    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.846862    3.634789   14.672996    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.797799    5.482857   15.244508    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.943665    5.484354   15.234951    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.699143    3.634856   14.674784    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.031234    3.631829   15.855331    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.281978    5.482540   16.442253    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.431268    5.482078   16.432233    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.182047    3.634294   15.843672    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.527223    3.632140   17.004349    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.778368    5.481941   17.587990    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.627647    5.478734   17.599664    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.377621    3.631965   17.013913    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.013625    3.631550   18.198404    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.259367    5.480079   18.772579    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.110664    5.479499   18.771965    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.866058    3.630232   18.209709    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.214913    3.630307   19.361144    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.480693    5.476444   19.946422    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.624883    5.498363   19.930373    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.360451    3.629123   19.343904    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.690119    3.630187   20.539738    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.940965    5.474431   21.120594    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.795567    5.479173   21.136808    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.842805    3.629921   20.536786    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.173698    3.628059   21.662312    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.469485    5.470632   22.243400    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.292168    5.513766   22.242078    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.006203    3.630945   21.735346    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.465009    3.631454   22.842292    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.594452    5.488194   23.453506    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.810688    5.451754   23.418619    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.653663    3.625245   22.854531    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.290919    3.632102   24.926377    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.269386    3.630605   24.892602    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.253640   -0.070462   24.901704    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.546118    1.786934    8.551712    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.558728    5.484424    8.553549    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.522059    5.482980    8.520986    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:09:33 -7491.402761  -3.71
iter:   2 08:14:06 -7491.432154  -3.79  -2.90
iter:   3 08:18:35 -7491.332077c -4.22  -2.84
iter:   4 08:22:43 -7491.307736c -5.19  -3.17
iter:   5 08:27:00 -7491.306647c -5.20  -3.64
iter:   6 08:31:13 -7491.306320c -5.92  -3.95
iter:   7 08:35:50 -7491.306222c -6.32  -4.10c
iter:   8 08:40:01 -7491.306226c -6.79  -4.26c
iter:   9 08:44:12 -7491.306217c -7.05  -4.39c
iter:  10 08:48:52 -7491.306240c -7.13  -4.54c
iter:  11 08:52:50 -7491.306221c -7.10  -4.44c
iter:  12 08:57:17 -7491.306198c -7.70c -4.57c

Converged after 12 iterations.

Dipole moment: (18.566556, 60.324213, -0.002017) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +722.305415
Potential:     -799.955823
External:        +0.000000
XC:            -7411.848852
Entropy (-ST):   -0.974844
Local:           -1.319517
--------------------------
Free energy:   -7491.793620
Extrapolated:  -7491.306198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.23118    0.85849
  0   548      0.36399    0.33236
  0   549      0.38001    0.29030
  0   550      0.41865    0.20688

  1   547     -0.06684    1.87349
  1   548      0.06083    1.61023
  1   549      0.06431    1.59920
  1   550      0.09839    1.47886


Fermi level: 0.20269

No gap

Forces in eV/Ang:
  0 Cu    0.00473   -0.00274   -0.00799
  1 Cu    0.00263   -0.00604   -0.00547
  2 Cu   -0.00783    0.00179   -0.01705
  3 Cu    0.00706    0.00833    0.00033
  4 Cu    0.00097   -0.00277    0.00125
  5 Cu    0.00855    0.00082    0.00771
  6 Cu    0.00273   -0.00272   -0.00265
  7 Cu    0.00515   -0.00508   -0.01155
  8 Cu    0.00196   -0.00088   -0.00249
  9 Cu    0.00514   -0.00036   -0.01497
 10 Cu   -0.00133    0.00031    0.00080
 11 Cu   -0.00045    0.00214   -0.00326
 12 Cu    0.00143   -0.00369    0.00327
 13 Cu   -0.00468   -0.00396   -0.00012
 14 Cu   -0.00546    0.00172   -0.00387
 15 Cu   -0.00900    0.00272   -0.00230
 16 Cu   -0.00526   -0.00225   -0.00285
 17 Cu   -0.00292   -0.00204    0.00121
 18 Cu   -0.00111   -0.00055    0.00201
 19 Cu    0.00020    0.00041    0.00117
 20 Cu   -0.00055   -0.00234   -0.00273
 21 Cu    0.00231    0.00216   -0.00046
 22 Cu    0.00123   -0.00097    0.00256
 23 Cu   -0.00157    0.00110    0.00655
 24 Cu   -0.00130    0.00011    0.00177
 25 Cu    0.00146    0.00053    0.00070
 26 Cu    0.00479   -0.00350   -0.00624
 27 Cu    0.00030    0.00028    0.00302
 28 Cu    0.00838    0.00121   -0.00379
 29 Cu    0.00553    0.00322    0.00493
 30 Cu    0.00199   -0.00258    0.00016
 31 Cu    0.00060   -0.00066    0.00093
 32 Cu    0.00414    0.00301    0.01085
 33 Cu   -0.00216   -0.00410   -0.00329
 34 Cu    0.00917   -0.00486    0.00386
 35 Cu    0.00685   -0.00154    0.00785
 36 Cu   -0.00777    0.00112    0.02121
 37 Cu   -0.00343   -0.00113    0.00409
 38 Cu    0.00007   -0.00539    0.00581
 39 Cu    0.00137   -0.00044   -0.00007
 40 Cu   -0.01253   -0.00090   -0.00671
 41 Cu   -0.00099   -0.00433   -0.00109
 42 Cu   -0.00183    0.00252    0.01116
 43 Cu   -0.00789    0.00340    0.00645
 44 Cu   -0.00464    0.00375   -0.00863
 45 Cu   -0.00468    0.01491    0.00435
 46 Cu   -0.00472   -0.00652   -0.00415
 47 Cu    0.00650   -0.00274    0.01158
 48 Cu   -0.00144   -0.00032   -0.00875
 49 Cu   -0.00749    0.00290   -0.00354
 50 Cu    0.00326   -0.00701    0.00514
 51 Cu    0.01164   -0.01243   -0.00433
 52 Cu    0.00154   -0.00298   -0.00469
 53 Cu    0.00220   -0.00508   -0.00678
 54 Cu    0.00035    0.00051   -0.00047
 55 Cu   -0.00027   -0.00168   -0.01165
 56 Cu    0.00339   -0.00372   -0.00304
 57 Cu   -0.00383    0.00023   -0.01245
 58 Cu    0.00394   -0.00249   -0.00465
 59 Cu    0.00200   -0.00679    0.00085
 60 Cu   -0.00064    0.00020    0.00097
 61 Cu   -0.00191    0.00048    0.00374
 62 Cu   -0.00357   -0.00194    0.00201
 63 Cu   -0.00509   -0.00626    0.00008
 64 Cu   -0.00248    0.00117   -0.00215
 65 Cu    0.00082    0.00033   -0.00280
 66 Cu    0.00113   -0.00130   -0.00210
 67 Cu   -0.00395   -0.00116    0.00021
 68 Cu    0.00176    0.00219    0.00405
 69 Cu    0.00064   -0.00217   -0.00689
 70 Cu   -0.00169    0.00134    0.00648
 71 Cu   -0.00451   -0.00111    0.00799
 72 Cu    0.00068    0.00019    0.00375
 73 Cu   -0.00050    0.00057    0.00286
 74 Cu    0.00705    0.00387   -0.00261
 75 Cu    0.00583   -0.00011   -0.00870
 76 Cu   -0.00452   -0.00100    0.00965
 77 Cu    0.00424   -0.00087    0.00190
 78 Cu    0.00493    0.00304   -0.00122
 79 Cu    0.00055    0.00151    0.00769
 80 Cu   -0.00024   -0.00114   -0.00790
 81 Cu    0.00145    0.00365    0.00158
 82 Cu    0.00448    0.00644    0.00253
 83 Cu    0.00144    0.00207   -0.00290
 84 Cu    0.00546   -0.00089    0.00832
 85 Cu   -0.00503    0.00194    0.00523
 86 Cu   -0.00067    0.00555   -0.00026
 87 Cu   -0.00501    0.00151    0.00483
 88 Cu    0.00298    0.00375    0.00562
 89 Cu   -0.00501    0.00373    0.00473
 90 Cu    0.00037   -0.00081    0.00648
 91 Cu    0.00214   -0.00427    0.00256
 92 Cu    0.00130   -0.00486    0.01666
 93 Cu   -0.00194   -0.01682   -0.00090
 94 Cu   -0.00941    0.00536   -0.00077
 95 Cu   -0.00148    0.00386   -0.00637
 96 Cl   -0.00719   -0.00054    0.01485
 97 Cl   -0.00505    0.00108    0.01929
 98 Cl    0.00948   -0.00215    0.02380
 99 Cl    0.00258   -0.00157   -0.03070
100 Cl    0.00016    0.00209   -0.02683
101 Cl    0.00610    0.00180   -0.01874

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                        Cl  |  
 |    |                            |  
 |    |       Cl    Cu       Cl   Cu  
 |    |       Cu            Cu     |  
 |    | Cu             Cu          |  
 |    | Cu  Cu   Cu    Cu Cu   CCu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu       Cu   Cu  |  
 |    Cu   Cu    Cu Cu    Cu       |  
 |   CCu   Cu Cu    Cu   Cu  Cu    |  
 |    |       Cu    Cu       Cu   Cu  
 |    | CCu   Cu       Cu    Cu    |  
 | Cu | Cu    Cu Cu   Cu    Cu     |  
 |    |     Cu   Cu             Cu |  
 |    |    Cu             Cu       |  
 |   Cu    Cl       Cu    Cl       |  
 |    |                            |  
 |    |  Cl                        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.218703   -0.060368    9.988200    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.325673    1.788817   10.587596    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.285934    1.782652   10.649485    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.007401   -0.096320   10.021916    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.348143   -0.074200   11.196043    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.640814    1.784621   11.621644    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.774754    1.786623   11.727495    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.518126   -0.029313   11.204076    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.871403   -0.069790   12.322372    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.107746    1.785358   12.946763    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.258435    1.786223   12.893591    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.019088   -0.066197   12.302892    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.329332   -0.067554   13.500202    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.589646    1.784514   14.090076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.457207    1.783015   14.089764    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.190066   -0.045864   13.510497    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.848857   -0.067207   14.667001    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.803876    1.784572   15.244727    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.934288    1.783172   15.247953    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.700304   -0.066989   14.671902    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.035822   -0.067444   15.852588    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.281803    1.782529   16.442123    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.430522    1.782052   16.436058    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.180449   -0.068820   15.849901    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.527248   -0.069541   17.004000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.773802    1.780819   17.594014    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.628733    1.783470   17.596619    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.378856   -0.069121   17.007692    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.005081   -0.071013   18.201726    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.258455    1.780126   18.777825    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.110129    1.780871   18.774443    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.875997   -0.069910   18.197171    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.221147   -0.071535   19.352707    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.482283    1.782375   19.946140    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.621296    1.759919   19.935820    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.354023   -0.070131   19.355431    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.705215   -0.072033   20.499077    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.940618    1.783907   21.124186    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.793024    1.778675   21.142786    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.848962   -0.072534   20.553130    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.173223   -0.070734   21.822119    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.464421    1.787371   22.249952    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.294297    1.743877   22.242068    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.039742   -0.073016   21.717671    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.487561   -0.074366   22.865567    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.593726    1.771659   23.459183    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.802832    1.808148   23.425132    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.527399   -0.068108   22.798351    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.222865    3.630458    9.991137    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.350040    5.484232   10.593770    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.156871    5.491945   10.588787    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.002158    3.667192   10.026754    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.343825    3.647123   11.197313    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.638277    5.488565   11.784172    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.807748    5.486582   11.708685    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.523086    3.603269   11.202308    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.871749    3.641808   12.323394    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.122462    5.486564   12.905391    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.268581    5.486010   12.902863    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.017472    3.637694   12.306007    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.331146    3.637911   13.496110    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.597149    5.485604   14.084090    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.451400    5.486592   14.102119    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.187445    3.616127   13.510900    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.847700    3.635168   14.671181    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.798804    5.483220   15.243475    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.943534    5.484845   15.234211    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.699589    3.634680   14.673124    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.031992    3.632358   15.854388    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.281927    5.482410   16.441677    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.431213    5.482963   16.432510    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.181714    3.634511   15.843237    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.526885    3.632563   17.004648    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.776991    5.482172   17.589839    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.628137    5.478856   17.600427    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.378083    3.631780   17.013742    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.012182    3.631495   18.200500    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.258907    5.479949   18.774764    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.110332    5.479709   18.773173    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.866338    3.630390   18.211651    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.215145    3.630215   19.362894    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.480365    5.476840   19.948904    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.623808    5.499096   19.934219    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.359156    3.629200   19.344887    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.688812    3.629887   20.543086    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.940650    5.474473   21.123989    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.794503    5.479611   21.141302    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.840870    3.630026   20.541327    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.172865    3.628218   21.663708    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.469122    5.470580   22.249460    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.290529    5.514018   22.246040    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.005524    3.630389   21.738662    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.463359    3.630898   22.848902    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.592228    5.487291   23.459085    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.809342    5.452106   23.422098    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.653468    3.625030   22.860007    ( 0.0000,  0.0000,  0.0000)
  96 Cl     4.286604    3.632164   24.929993    ( 0.0000,  0.0000,  0.0000)
  97 Cl    10.269128    3.631043   24.900421    ( 0.0000,  0.0000,  0.0000)
  98 Cl    10.255709   -0.071472   24.907059    ( 0.0000,  0.0000,  0.0000)
  99 Cl     2.544938    1.784449    8.543881    ( 0.0000,  0.0000,  0.0000)
 100 Cl     2.554420    5.481963    8.544981    ( 0.0000,  0.0000,  0.0000)
 101 Cl     8.523551    5.480191    8.516728    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:04:02 -7491.719295  -3.14
iter:   2 09:08:09 -7491.349694  -3.26  -2.56
iter:   3 09:12:09 -7491.320316c -4.69  -3.16
iter:   4 09:16:34 -7491.310672c -5.35  -3.30
iter:   5 09:21:14 -7491.308346c -5.17  -3.46
iter:   6 09:25:23 -7491.307834c -5.61  -3.72
iter:   7 09:29:40 -7491.307568c -6.26  -3.93
iter:   8 09:34:09 -7491.307545c -6.94  -4.08c
iter:   9 09:38:48 -7491.307592c -6.36  -4.17c
iter:  10 09:42:52 -7491.307596c -6.59  -4.32c
iter:  11 09:47:08 -7491.307609c -7.17  -4.39c
iter:  12 09:51:06 -7491.307534c -7.37  -4.40c
iter:  13 09:55:13 -7491.307511c -7.26  -4.65c
iter:  14 09:59:26 -7491.307507c -8.04c -4.98c

Converged after 14 iterations.

Dipole moment: (18.554189, 60.403560, 0.000276) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4397389.073122)

Kinetic:       +720.560565
Potential:     -798.566002
External:        +0.000000
XC:            -7411.475317
Entropy (-ST):   -0.974907
Local:           -1.339299
--------------------------
Free energy:   -7491.794961
Extrapolated:  -7491.307507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   547      0.23209    0.85036
  0   548      0.36590    0.32504
  0   549      0.37957    0.28950
  0   550      0.41908    0.20468

  1   547     -0.06735    1.87321
  1   548      0.06174    1.60499
  1   549      0.06655    1.58951
  1   550      0.09763    1.47888


Fermi level: 0.20194

No gap

Forces in eV/Ang:
  0 Cu    0.00002   -0.00369   -0.01020
  1 Cu    0.01112   -0.00556   -0.00693
  2 Cu   -0.00840    0.00156   -0.00717
  3 Cu    0.00442    0.00432   -0.00460
  4 Cu    0.00199   -0.00367    0.00745
  5 Cu    0.00511   -0.00123    0.01008
  6 Cu   -0.00028   -0.00412   -0.00144
  7 Cu    0.00270   -0.00511   -0.00554
  8 Cu    0.00487   -0.00180   -0.00461
  9 Cu    0.00139   -0.00118   -0.01062
 10 Cu    0.00198   -0.00109    0.00070
 11 Cu    0.00052    0.00070   -0.00454
 12 Cu    0.00142   -0.00131    0.00336
 13 Cu   -0.00259   -0.00408    0.00251
 14 Cu   -0.00926    0.00147    0.00020
 15 Cu   -0.00764   -0.00097   -0.00050
 16 Cu   -0.00530   -0.00216    0.00185
 17 Cu   -0.00259   -0.00276    0.00364
 18 Cu    0.00069   -0.00021   -0.00041
 19 Cu   -0.00203    0.00075    0.00069
 20 Cu   -0.00110   -0.00143   -0.00217
 21 Cu    0.00293    0.00123   -0.00055
 22 Cu    0.00120   -0.00031    0.00064
 23 Cu   -0.00102   -0.00045    0.00284
 24 Cu    0.00012   -0.00063    0.00056
 25 Cu    0.00321   -0.00003    0.00013
 26 Cu    0.00451   -0.00418   -0.00516
 27 Cu    0.00102   -0.00040    0.00394
 28 Cu    0.00788    0.00146   -0.00618
 29 Cu    0.00465    0.00176    0.00051
 30 Cu    0.00338   -0.00318    0.00166
 31 Cu   -0.00185   -0.00149    0.00456
 32 Cu    0.00226    0.00357    0.00606
 33 Cu   -0.00249   -0.00394   -0.00282
 34 Cu    0.00866   -0.00069    0.00009
 35 Cu    0.00941   -0.00115    0.00345
 36 Cu   -0.00545    0.00124    0.01381
 37 Cu   -0.00489   -0.00009    0.00636
 38 Cu    0.00148   -0.00217    0.00712
 39 Cu   -0.00397   -0.00025    0.00413
 40 Cu   -0.00898   -0.00039   -0.00615
 41 Cu   -0.00493   -0.00143   -0.00901
 42 Cu   -0.00060    0.00539    0.00640
 43 Cu   -0.00581    0.00284    0.00339
 44 Cu   -0.01079    0.00384   -0.00976
 45 Cu   -0.00168    0.01331    0.00361
 46 Cu   -0.00164   -0.00314    0.00198
 47 Cu    0.00793   -0.00311    0.00310
 48 Cu   -0.00818    0.00146   -0.01099
 49 Cu    0.00114    0.00294   -0.00526
 50 Cu    0.00951   -0.00704    0.00414
 51 Cu    0.00880   -0.00590   -0.00700
 52 Cu    0.00488   -0.00277    0.00151
 53 Cu   -0.00131   -0.00552   -0.00880
 54 Cu   -0.00485    0.00012   -0.00046
 55 Cu   -0.00250   -0.00193   -0.00640
 56 Cu    0.00383   -0.00330   -0.00388
 57 Cu   -0.00471   -0.00128   -0.00994
 58 Cu    0.00170   -0.00290   -0.00265
 59 Cu    0.00305   -0.00457   -0.00291
 60 Cu   -0.00033   -0.00159    0.00151
 61 Cu   -0.00096   -0.00024    0.00602
 62 Cu   -0.00359   -0.00323    0.00086
 63 Cu   -0.00389   -0.00211    0.00403
 64 Cu   -0.00221    0.00050   -0.00149
 65 Cu    0.00028    0.00015   -0.00624
 66 Cu    0.00165   -0.00220   -0.00201
 67 Cu   -0.00494   -0.00110   -0.00001
 68 Cu    0.00081    0.00084    0.00578
 69 Cu    0.00137   -0.00152   -0.00414
 70 Cu   -0.00115    0.00010    0.00456
 71 Cu   -0.00416   -0.00069    0.00808
 72 Cu    0.00123   -0.00003    0.00239
 73 Cu    0.00238    0.00051   -0.00107
 74 Cu    0.00585    0.00454   -0.00298
 75 Cu    0.00493    0.00029   -0.00831
 76 Cu   -0.00213   -0.00075    0.00949
 77 Cu    0.00370    0.00073    0.00009
 78 Cu    0.00639    0.00371    0.00031
 79 Cu   -0.00042    0.00183    0.00439
 80 Cu   -0.00325   -0.00147   -0.00631
 81 Cu    0.00007    0.00357    0.00250
 82 Cu    0.00458    0.00276   -0.00129
 83 Cu    0.00457    0.00241   -0.00045
 84 Cu    0.00702    0.00009    0.00714
 85 Cu   -0.00509    0.00110    0.00560
 86 Cu   -0.00021    0.00216    0.00278
 87 Cu   -0.00452    0.00118    0.00873
 88 Cu    0.00486    0.00355    0.00870
 89 Cu   -0.00946    0.00078   -0.00383
 90 Cu    0.00290   -0.00275    0.00301
 91 Cu    0.00275   -0.00357    0.00305
 92 Cu   -0.00098   -0.00349    0.01029
 93 Cu    0.00237   -0.01544   -0.00098
 94 Cu   -0.00721    0.00093    0.00286
 95 Cu   -0.00634    0.00370   -0.00885
 96 Cl   -0.00279   -0.00174    0.00188
 97 Cl   -0.00882   -0.00045    0.00870
 98 Cl    0.00221   -0.00121    0.00976
 99 Cl    0.00467    0.00059   -0.01044
100 Cl    0.00625    0.00238   -0.00360
101 Cl    0.00341    0.00639   -0.00393

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   184.535   184.534   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                   1182.178  1182.178   2.3% ||
Hamiltonian:                               246.915     0.403   0.0% |
 Atomic:                                     6.482     0.285   0.0% |
  XC Correction:                             6.197     6.197   0.0% |
 Calculate atomic Hamiltonians:             87.248    87.248   0.2% |
 Communicate:                               14.037    14.037   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.158     0.158   0.0% |
 XC 3D grid:                               138.586    24.740   0.0% |
  VdW-DF integral:                         113.847     0.683   0.0% |
   Convolution:                              9.095     9.095   0.0% |
   FFT:                                      3.374     3.374   0.0% |
   gather:                                  41.475    41.475   0.1% |
   hmm1:                                     4.572     4.572   0.0% |
   hmm2:                                     4.453     4.453   0.0% |
   iFFT:                                     3.329     3.329   0.0% |
   potential:                               39.561     0.417   0.0% |
    collect:                                 4.882     4.882   0.0% |
    p1:                                     19.154    19.154   0.0% |
    p2:                                      6.955     6.955   0.0% |
    sum:                                     8.154     8.154   0.0% |
   splines:                                  7.304     7.304   0.0% |
LCAO initialization:                       971.414     0.654   0.0% |
 LCAO eigensolver:                          30.354     0.003   0.0% |
  Blacs Orbital Layouts:                     4.173     0.001   0.0% |
   General diagonalize:                      4.143     4.143   0.0% |
   Redistribute coefs:                       0.019     0.019   0.0% |
   Send coefs to domains:                    0.010     0.010   0.0% |
  Calculate projections:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                25.495     0.002   0.0% |
   Scalapack redistribute:                   0.041     0.041   0.0% |
   blocked summation:                       25.452    25.452   0.0% |
  Potential matrix:                          0.209     0.209   0.0% |
  SparseAtomicCorrection:                    0.032     0.032   0.0% |
  Sum over cells:                            0.424     0.424   0.0% |
 LCAO to grid:                             933.721   933.721   1.8% ||
 Set positions (LCAO WFS):                   6.685     0.020   0.0% |
  Basic WFS set positions:                   0.007     0.007   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    1.167     1.167   0.0% |
  Scalapack redistribute:                    0.064     0.064   0.0% |
  blocked summation:                         5.059     5.059   0.0% |
  mktci:                                     0.368     0.368   0.0% |
PWDescriptor:                                1.034     1.034   0.0% |
Redistribute:                                0.014     0.014   0.0% |
SCF-cycle:                               48445.844  2459.769   4.8% |-|
 Davidson:                               39333.179 12859.982  25.0% |---------|
  Apply H:                                2356.945  2317.842   4.5% |-|
   HMM T:                                   39.103    39.103   0.1% |
  Subspace diag:                          5950.731     0.042   0.0% |
   calc_h_matrix:                         3635.431  1237.666   2.4% ||
    Apply H:                              2397.765  2353.912   4.6% |-|
     HMM T:                                 43.853    43.853   0.1% |
   diagonalize:                            184.320   184.320   0.4% |
   rotate_psi:                            2130.938  2130.938   4.1% |-|
  calc. matrices:                        12927.953  8522.638  16.6% |------|
   Apply H:                               4405.315  4327.312   8.4% |--|
    HMM T:                                  78.003    78.003   0.2% |
  diagonalize:                            1065.189  1065.189   2.1% ||
  rotate_psi:                             4172.377  4172.377   8.1% |--|
 Density:                                 2688.906     0.013   0.0% |
  Atomic density matrices:                   6.473     6.473   0.0% |
  Mix:                                    1390.879  1390.879   2.7% ||
  Multipole moments:                         0.412     0.412   0.0% |
  Pseudo density:                         1291.129  1291.118   2.5% ||
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                             3649.698     4.365   0.0% |
  Atomic:                                  109.488    16.142   0.0% |
   XC Correction:                           93.346    93.346   0.2% |
  Calculate atomic Hamiltonians:          1279.005  1279.005   2.5% ||
  Communicate:                             180.099   180.099   0.4% |
  Poisson:                                   2.013     2.013   0.0% |
  XC 3D grid:                             2074.729   326.842   0.6% |
   VdW-DF integral:                       1747.887    10.386   0.0% |
    Convolution:                           139.197   139.197   0.3% |
    FFT:                                    50.441    50.441   0.1% |
    gather:                                748.546   748.546   1.5% ||
    hmm1:                                   69.801    69.801   0.1% |
    hmm2:                                   67.256    67.256   0.1% |
    iFFT:                                   51.938    51.938   0.1% |
    potential:                             610.321     6.077   0.0% |
     collect:                               76.149    76.149   0.1% |
     p1:                                   295.625   295.625   0.6% |
     p2:                                   104.553   104.553   0.2% |
     sum:                                  127.917   127.917   0.2% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                           314.291     0.005   0.0% |
  calc_s_matrix:                            36.955    36.955   0.1% |
  inverse-cholesky:                          7.762     7.762   0.0% |
  projections:                             206.097   206.097   0.4% |
  rotate_psi_s:                             63.472    63.472   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     334.684   334.684   0.7% |
-------------------------------------------------------------------
Total:                                             51366.621 100.0%

Memory usage: 2.47 GiB
Date: Fri Oct 21 10:00:59 2022
