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

User:   thorkong@node029.cluster
Date:   Fri Oct 14 17:08:29 2022
Arch:   x86_64
Pid:    5301
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: -3392203.925309

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): 66642, 66743
  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: 45*42*196 grid
  Fine grid: 90*84*392 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 90*84*392 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: 249.50 MiB
  Calculator: 1207.67 MiB
    Density: 47.57 MiB
      Arrays: 18.37 MiB
      Localized functions: 22.13 MiB
      Mixer: 7.07 MiB
    Hamiltonian: 12.55 MiB
      Arrays: 12.01 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.54 MiB
    Wavefunctions: 1147.55 MiB
      Arrays psit_nG: 539.76 MiB
      Eigensolver: 587.73 MiB
      Projections: 2.94 MiB
      Projectors: 2.55 MiB
      PW-descriptor: 14.58 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: 84
Number of atomic orbitals: 1236
Number of bands in calculation: 530
Number of valence electrons: 876
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |                  |  
 |Cl  |  Cl  CuCCl   Cu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |Cu  Cu    CuCu   Cu    |  
 |  Cu|  CCu   CuCu  Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |CuCuCuCuCuCuCuCCuCu  Cl|  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cl     Cl  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.893249   -0.009013   10.079935    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.591035    1.857611   11.262661    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201834    1.841809   11.295676    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277666   -0.009469   10.084997    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277849    0.003618   12.626767    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202668    1.862513   13.923708    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586463    1.852775   13.921192    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889400    0.003545   12.629227    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895466   -0.000271   15.229461    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588247    1.851385   16.545856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201591    1.852496   16.545727    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277809    0.001734   15.236454    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278211    0.000883   17.850829    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204728    1.850775   19.171325    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584458    1.852521   19.171085    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894601    0.002325   17.849783    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894236    0.012687   20.468701    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584204    1.855644   21.820509    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205662    1.855442   21.821840    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277320    0.003097   20.469516    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282256    0.008318   23.110120    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.232873    1.841925   24.430560    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.555398    1.844008   24.424642    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895568   -0.008221   23.079835    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.864475    3.710782    9.962758    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.591976    5.541691   11.280182    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202041    5.558211   11.310184    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277822    3.707697   10.093271    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277595    3.695861   12.630222    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203472    5.539712   13.923294    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585302    5.549330   13.921336    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891979    3.696489   12.570906    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893008    3.701406   15.220839    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586757    5.551594   16.543688    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203073    5.549574   16.542388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277652    3.699826   15.228727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278347    3.700871   17.844615    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202226    5.552299   19.162667    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587282    5.550511   19.162081    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896094    3.699332   17.846167    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895034    3.689744   20.468648    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581145    5.547784   21.761122    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208363    5.548067   21.763035    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277513    3.699240   20.468279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282403    3.692379   23.126419    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.204347    5.557399   24.312269    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585207    5.556171   24.307688    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895682    3.707975   23.099015    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815902    1.857266   11.266864    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512292   -0.007627   10.084231    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.516568    0.003856   12.630858    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820227    1.852728   13.924166    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819210    1.851175   16.547654    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510471    0.001413   15.229784    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510806    0.000434   17.848219    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820027    1.852260   19.163515    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820094    1.855667   21.761999    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512423    0.002682   20.470960    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.506106    0.008663   23.111884    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819522    1.843288   24.299220    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.814604    5.542052   11.281643    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.541587    3.708289    9.968467    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513459    3.696217   12.572367    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820366    5.548841   13.922651    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819498    5.551245   16.541105    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513131    3.699586   15.221299    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509488    3.700623   17.846432    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819828    5.550615   19.155631    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819845    5.546713   21.765705    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511227    3.699174   20.471342    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505644    3.692016   23.130762    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819911    5.559715   24.306944    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.887818    1.790073   26.301630    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.208862    3.653676    8.090793    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.387818    5.590073   26.301630    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.608862   -0.146324    8.090793    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.308862   -0.046324    8.090793    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.887818    5.490073   26.301630    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.208862    3.753676    8.090793    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.087818    1.790073   26.301630    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.887818    1.790073   26.301630    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.508862    3.653676    8.090793    ( 0.0000,  0.0000,  0.0000)
  82 Cl     7.008862   -0.046324    8.090793    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.187818    5.490073   26.301630    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:18:40 -7069.921204
iter:   2 17:20:11 -13108.090247  +2.34  -0.55
iter:   3 17:21:46 -5598.454882  +2.26  -0.28
iter:   4 17:23:17 -5952.350447  +0.87  -1.14
iter:   5 17:24:54 -6110.462810  -0.32  -1.29
iter:   6 17:26:24 -5914.347614  -1.23  -1.03
iter:   7 17:28:02 -5903.127740  -1.57  -1.40
iter:   8 17:29:25 -5964.651589  -1.06  -1.45
iter:   9 17:31:03 -5913.244741  -1.96  -1.33
iter:  10 17:32:56 -5896.359017  -1.70  -1.48
iter:  11 17:34:22 -5889.167939  -2.61  -1.58
iter:  12 17:36:03 -5888.344583  -3.24  -1.63
iter:  13 17:37:34 -5889.982450  -2.18  -1.65
iter:  14 17:39:08 -5899.612470  -1.81  -1.69
iter:  15 17:40:46 -5889.356901  -2.34  -1.70
iter:  16 17:42:57 -5888.577974  -2.66  -1.75
iter:  17 17:44:37 -5890.822899  -2.28  -1.86
iter:  18 17:45:58 -5885.662435  -2.89  -1.91
iter:  19 17:47:21 -5885.721352  -3.30  -2.12
iter:  20 17:48:46 -5885.403512c -3.90  -2.16
iter:  21 17:50:15 -5886.286990  -3.05  -2.22
iter:  22 17:51:43 -5885.906734  -4.51  -2.20
iter:  23 17:53:14 -5885.393268  -3.45  -2.25
iter:  24 17:54:38 -5885.252743  -3.56  -2.33
iter:  25 17:56:39 -5885.165491c -4.19  -2.52
iter:  26 17:59:08 -5885.127818c -4.48  -2.61
iter:  27 18:00:45 -5885.646209  -3.89  -2.63
iter:  28 18:02:15 -5885.456020  -5.11  -2.36
iter:  29 18:03:56 -5886.114367  -4.31  -2.42
iter:  30 18:05:26 -5885.958208  -4.93  -2.25
iter:  31 18:06:57 -5885.283024  -4.23  -2.28
iter:  32 18:08:40 -5885.232503  -3.69  -2.53
iter:  33 18:10:31 -5885.127051c -4.54  -2.58
iter:  34 18:11:58 -5885.117763c -5.08  -2.74
iter:  35 18:13:26 -5885.209884c -4.16  -2.76
iter:  36 18:15:21 -5885.109094c -5.10  -2.65
iter:  37 18:16:49 -5885.088908c -5.12  -2.82
iter:  38 18:18:16 -5885.086758c -5.69  -2.85
iter:  39 18:19:54 -5885.086173c -5.39  -2.83
iter:  40 18:21:33 -5885.082236c -4.63  -2.82
iter:  41 18:23:00 -5885.147826c -4.89  -2.84
iter:  42 18:24:45 -5885.102277c -4.47  -2.73
iter:  43 18:26:13 -5885.087578c -4.72  -2.83
iter:  44 18:27:47 -5885.081575c -4.88  -2.93
iter:  45 18:29:14 -5885.079984c -4.84  -2.97
iter:  46 18:30:43 -5885.074696c -4.61  -3.05
iter:  47 18:32:14 -5885.071446c -4.89  -3.23
iter:  48 18:33:54 -5885.069894c -5.67  -3.42
iter:  49 18:35:22 -5885.069103c -6.21  -3.51
iter:  50 18:37:05 -5885.069221c -6.11  -3.56
iter:  51 18:39:26 -5885.069976c -6.22  -3.60
iter:  52 18:41:04 -5885.069612c -6.28  -3.64
iter:  53 18:42:30 -5885.069999c -5.89  -3.61
iter:  54 18:43:57 -5885.069764c -7.08  -3.83
iter:  55 18:45:31 -5885.069782c -6.27  -3.96
iter:  56 18:47:16 -5885.069962c -6.98  -4.17c
iter:  57 18:49:45 -5885.070052c -7.91c -4.54c

Converged after 57 iterations.

Dipole moment: (-81.234586, 17.365411, 0.108683) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +647.009181
Potential:     -684.125143
External:        +0.000000
XC:            -5846.672302
Entropy (-ST):   -0.903826
Local:           -0.829875
--------------------------
Free energy:   -5885.521965
Extrapolated:  -5885.070052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.30630    0.63563
  0   437      1.34322    0.48719
  0   438      1.42843    0.24153
  0   439      1.69800    0.01837

  1   436      0.93989    1.89571
  1   437      0.97208    1.85890
  1   438      1.21950    1.05203
  1   439      1.24487    0.92537


Fermi level: 1.22991

No gap

Forces in eV/Ang:
  0 Cu    0.09739    0.01215   -0.33265
  1 Cu    0.00552   -0.04080    0.46811
  2 Cu    0.00731    0.11670    0.22806
  3 Cu    0.09002    0.03178    0.10828
  4 Cu    0.00358   -0.00612   -0.17454
  5 Cu    0.00059   -0.00771    0.05261
  6 Cu    0.01002    0.00529    0.08393
  7 Cu    0.01484    0.00081   -0.15363
  8 Cu    0.00312   -0.00067   -0.05535
  9 Cu   -0.01117   -0.00274    0.05128
 10 Cu    0.01089   -0.00389    0.03704
 11 Cu   -0.00070   -0.00342   -0.09522
 12 Cu    0.00059   -0.00044   -0.06298
 13 Cu    0.00663    0.00026    0.05508
 14 Cu   -0.00503   -0.00437    0.05984
 15 Cu    0.00053   -0.00410   -0.05019
 16 Cu    0.00144   -0.00634   -0.06362
 17 Cu    0.00415   -0.00182    0.05810
 18 Cu   -0.00387   -0.00746    0.05347
 19 Cu    0.01305    0.00120   -0.08129
 20 Cu    0.01395   -0.04700   -0.44363
 21 Cu   -0.26839    0.01387   -0.27900
 22 Cu    0.34736    0.01103   -0.47143
 23 Cu   -0.01251    0.11248   -0.20862
 24 Cu    0.37263   -0.00038    0.53754
 25 Cu    0.00885    0.03507    0.46376
 26 Cu    0.01305   -0.13710    0.22143
 27 Cu    0.10346   -0.02753    1.10927
 28 Cu    0.00357    0.01014   -0.16806
 29 Cu   -0.00178    0.00880    0.06171
 30 Cu    0.01360   -0.00257    0.08381
 31 Cu    0.00867    0.01054   -0.05749
 32 Cu   -0.00610    0.00012   -0.06093
 33 Cu    0.00188   -0.00092    0.05377
 34 Cu   -0.00057    0.00411    0.05031
 35 Cu    0.00172    0.00306   -0.05273
 36 Cu    0.00067    0.00045   -0.04415
 37 Cu   -0.00304   -0.00059    0.05635
 38 Cu    0.00349    0.00317    0.05840
 39 Cu   -0.01063    0.00401   -0.03912
 40 Cu    0.00039    0.00760   -0.05501
 41 Cu    0.01252    0.00599    0.15547
 42 Cu   -0.01518    0.00186    0.15808
 43 Cu    0.01160    0.00018   -0.07447
 44 Cu   -0.00140    0.02933   -0.45295
 45 Cu   -0.08840   -0.00071    0.01958
 46 Cu   -0.02102    0.00484    0.34958
 47 Cu   -0.00208   -0.12167   -0.24303
 48 Cu   -0.00637   -0.04349    0.44378
 49 Cu    0.03363    0.00910   -0.29940
 50 Cu   -0.00666   -0.00840   -0.15528
 51 Cu   -0.01161    0.00399    0.07535
 52 Cu    0.00077    0.00041    0.04401
 53 Cu   -0.00172   -0.00241   -0.05754
 54 Cu   -0.00023    0.00121   -0.05385
 55 Cu   -0.00074   -0.00272    0.05388
 56 Cu    0.00146   -0.00840    0.17209
 57 Cu   -0.01374    0.00455   -0.08218
 58 Cu   -0.00566   -0.05014   -0.43792
 59 Cu    0.06423    0.05453   -1.47903
 60 Cu   -0.01097    0.02311    0.44759
 61 Cu   -0.18508   -0.00664    0.13481
 62 Cu    0.00070    0.00202   -0.05426
 63 Cu   -0.01290   -0.00305    0.07629
 64 Cu   -0.00104   -0.00052    0.05994
 65 Cu    0.00504    0.00597   -0.06093
 66 Cu    0.01011    0.00193   -0.05237
 67 Cu   -0.00044    0.00348    0.08858
 68 Cu   -0.00158    0.00927    0.16688
 69 Cu   -0.01093   -0.00256   -0.08197
 70 Cu   -0.00192    0.02577   -0.45462
 71 Cu   -0.04139   -0.00833    0.21487
 72 Cl    0.29182   -0.00036    0.29871
 73 Cl    0.53850   -0.01239   -0.30251
 74 Cl    0.70931    0.00583    0.31709
 75 Cl    1.03760    0.00833   -0.24103
 76 Cl   -0.07459    0.01700   -0.00872
 77 Cl   -0.81912   -0.03471    0.16013
 78 Cl   -3.24532    0.06983   -1.19198
 79 Cl    3.29270   -0.02068    1.26306
 80 Cl   -3.70289    0.03208    1.44061
 81 Cl    2.39933   -0.17986   -1.04169
 82 Cl   -1.20398    0.11106   -0.36741
 83 Cl    0.24960   -0.01362    0.11233

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |                  |  
 | Cl |  Cl  CuCCl   Cu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |Cu  Cu    CuCu   Cu    |  
 |  Cu|  CCu   CuCu  Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |CuCuCuCuCuCuCuCCuCu  Cl|  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cl     Cl  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.898151   -0.008402   10.063191    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.591313    1.855557   11.286224    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202202    1.847683   11.307155    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.282197   -0.007869   10.090447    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278029    0.003310   12.617981    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202698    1.862125   13.926356    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586967    1.853041   13.925417    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890147    0.003586   12.621494    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895623   -0.000305   15.226675    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587685    1.851247   16.548437    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202139    1.852300   16.547592    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277774    0.001562   15.231661    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278241    0.000861   17.847659    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205062    1.850788   19.174097    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584205    1.852301   19.174097    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894628    0.002119   17.847257    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894308    0.012368   20.465499    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584413    1.855552   21.823433    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205467    1.855067   21.824531    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277977    0.003158   20.465424    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282958    0.005952   23.087790    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.219364    1.842623   24.416517    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.572882    1.844563   24.400913    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894938   -0.002559   23.069334    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.883231    3.710763    9.989815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.592421    5.543456   11.303526    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202698    5.551310   11.321330    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.283030    3.706311   10.149106    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277775    3.696371   12.621763    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203382    5.540155   13.926400    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585986    5.549201   13.925554    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892416    3.697019   12.568012    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892701    3.701412   15.217772    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586852    5.551548   16.546394    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203044    5.549781   16.544920    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277738    3.699980   15.226073    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278381    3.700894   17.842393    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202073    5.552269   19.165503    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587457    5.550670   19.165020    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895559    3.699534   17.844198    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895053    3.690127   20.465879    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581775    5.548085   21.768948    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207599    5.548161   21.770992    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278097    3.699249   20.464530    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282332    3.693855   23.103620    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.199898    5.557363   24.313255    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584149    5.556415   24.325284    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895577    3.701851   23.086782    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815582    1.855077   11.289202    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.513985   -0.007169   10.069161    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.516233    0.003433   12.623042    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819643    1.852929   13.927959    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819249    1.851196   16.549869    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510384    0.001292   15.226888    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510794    0.000495   17.845508    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819990    1.852123   19.166227    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820168    1.855244   21.770661    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511731    0.002911   20.466824    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.505821    0.006139   23.089841    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.822755    1.846033   24.224773    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.814052    5.543215   11.304172    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.532271    3.707955    9.975253    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513494    3.696319   12.569636    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819717    5.548687   13.926491    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819445    5.551219   16.544122    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513385    3.699887   15.218232    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509997    3.700720   17.843796    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819806    5.550790   19.160090    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819766    5.547180   21.774105    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510677    3.699045   20.467216    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505547    3.693313   23.107879    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.817828    5.559296   24.317760    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.902507    1.790055   26.316666    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.235968    3.653052    8.075566    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.423521    5.590366   26.317591    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.661090   -0.145905    8.078661    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.305108   -0.045468    8.090354    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.846587    5.488326   26.309690    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.045509    3.757191    8.030795    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.253556    1.789032   26.365206    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.701433    1.791688   26.374143    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.629632    3.644623    8.038360    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.948260   -0.040734    8.072299    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.200382    5.489387   26.307284    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:52:28 -5905.945022  -1.35
iter:   2 18:53:57 -5903.477185  -1.45  -1.72
iter:   3 18:55:30 -5903.107168  -1.80  -1.67
iter:   4 18:57:04 -5890.433313  -2.42  -1.73
iter:   5 18:58:41 -5888.146073  -3.04  -2.05
iter:   6 19:00:14 -5887.742363  -2.80  -2.27
iter:   7 19:01:40 -5890.459267  -3.15  -2.28
iter:   8 19:03:16 -5888.179472  -2.65  -2.02
iter:   9 19:04:43 -5887.515814  -3.00  -2.26
iter:  10 19:06:15 -5887.543034  -4.29  -2.34
iter:  11 19:07:45 -5886.907549  -3.82  -2.34
iter:  12 19:09:17 -5886.896323  -4.60  -2.68
iter:  13 19:10:57 -5886.843776c -4.37  -2.71
iter:  14 19:12:29 -5886.905277c -4.30  -2.76
iter:  15 19:14:13 -5886.834115c -4.61  -2.73
iter:  16 19:15:48 -5886.822648c -4.08  -2.91
iter:  17 19:17:23 -5886.889440c -4.34  -2.88
iter:  18 19:18:53 -5886.822710c -5.07  -2.75
iter:  19 19:20:21 -5886.835910c -4.63  -3.05
iter:  20 19:21:50 -5886.810460c -4.95  -2.98
iter:  21 19:23:21 -5886.813037c -5.55  -3.39
iter:  22 19:24:57 -5886.803530c -5.63  -3.36
iter:  23 19:26:29 -5886.807814c -6.14  -3.60
iter:  24 19:27:57 -5886.807519c -6.08  -3.63
iter:  25 19:29:42 -5886.805343c -5.94  -3.76
iter:  26 19:31:35 -5886.805615c -6.13  -3.62
iter:  27 19:33:27 -5886.805355c -6.93  -4.11c
iter:  28 19:34:53 -5886.805135c -7.71c -4.35c

Converged after 28 iterations.

Dipole moment: (-92.147244, 17.216648, 0.003813) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +630.654523
Potential:     -673.051049
External:        +0.000000
XC:            -5843.151470
Entropy (-ST):   -0.901804
Local:           -0.806237
--------------------------
Free energy:   -5887.256037
Extrapolated:  -5886.805135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.09820    0.49298
  0   437      1.10722    0.46022
  0   438      1.22465    0.16912
  0   439      1.46523    0.01652

  1   436      0.73750    1.84682
  1   437      0.74559    1.83496
  1   438      1.00656    0.89984
  1   439      1.02696    0.80018


Fermi level: 0.98646

No gap

Forces in eV/Ang:
  0 Cu    0.05584    0.01128   -0.23699
  1 Cu    0.03415   -0.07308    0.35580
  2 Cu    0.01819    0.04813    0.17734
  3 Cu    0.03885    0.01015   -0.28736
  4 Cu    0.00188   -0.00468   -0.08125
  5 Cu    0.00003   -0.01197    0.05236
  6 Cu    0.00722    0.00136    0.07527
  7 Cu    0.02737    0.00002   -0.12486
  8 Cu    0.00285    0.00141   -0.04222
  9 Cu   -0.00648   -0.00265    0.03723
 10 Cu    0.00540   -0.00117    0.02870
 11 Cu   -0.00028   -0.00322   -0.06837
 12 Cu   -0.00079   -0.00129   -0.04466
 13 Cu    0.00138    0.00201    0.03811
 14 Cu   -0.00019   -0.00345    0.04023
 15 Cu    0.00125   -0.00187   -0.03600
 16 Cu    0.00140   -0.01152   -0.05908
 17 Cu    0.00104   -0.00258   -0.02317
 18 Cu   -0.00168   -0.00745   -0.00624
 19 Cu    0.00898   -0.00111   -0.07623
 20 Cu    0.03039   -0.09584   -0.33459
 21 Cu    0.03406    0.00593    0.07611
 22 Cu    0.06017    0.00106   -0.02116
 23 Cu   -0.00886    0.05600   -0.16478
 24 Cu    0.12921   -0.00858    0.11824
 25 Cu    0.03225    0.07511    0.34036
 26 Cu    0.02142   -0.05826    0.16845
 27 Cu   -0.02601   -0.01210   -0.50595
 28 Cu    0.00248    0.00522    0.05146
 29 Cu   -0.00137    0.01382    0.05795
 30 Cu    0.00911    0.00121    0.07697
 31 Cu    0.00704    0.00568    0.02757
 32 Cu   -0.00098   -0.00213   -0.03951
 33 Cu   -0.00013    0.00008    0.03777
 34 Cu   -0.00050    0.00179    0.03630
 35 Cu    0.00143    0.00274   -0.03093
 36 Cu   -0.00046    0.00096   -0.02484
 37 Cu   -0.00252   -0.00165    0.04509
 38 Cu    0.00291    0.00299    0.04502
 39 Cu   -0.00538    0.00154   -0.02857
 40 Cu    0.00015    0.01243   -0.05386
 41 Cu    0.02485    0.00397    0.12498
 42 Cu   -0.02574    0.00108    0.09388
 43 Cu    0.00800    0.00255   -0.06662
 44 Cu    0.02568    0.09240   -0.35438
 45 Cu   -0.03507   -0.00362    0.25447
 46 Cu   -0.03916    0.00327    0.25806
 47 Cu   -0.00273   -0.06052   -0.19493
 48 Cu   -0.02200   -0.06416    0.33481
 49 Cu    0.09116    0.00727   -0.23001
 50 Cu   -0.02064   -0.00764   -0.12136
 51 Cu   -0.00741    0.00089    0.06386
 52 Cu    0.00169   -0.00038    0.02519
 53 Cu   -0.00213   -0.00192   -0.04257
 54 Cu    0.00044    0.00018   -0.03623
 55 Cu   -0.00049   -0.00240    0.03279
 56 Cu    0.00076   -0.00714   -0.10347
 57 Cu   -0.00966    0.00103   -0.07573
 58 Cu   -0.02344   -0.08186   -0.32930
 59 Cu   -0.02483   -0.00564    0.61671
 60 Cu   -0.02080    0.05253    0.32560
 61 Cu    0.05267   -0.00237   -0.05021
 62 Cu   -0.00039   -0.00098   -0.00160
 63 Cu   -0.00790    0.00092    0.07161
 64 Cu    0.00087    0.00074    0.04429
 65 Cu   -0.00014    0.00457   -0.03831
 66 Cu    0.00610    0.00209   -0.03642
 67 Cu   -0.00034    0.00296    0.06763
 68 Cu   -0.00129    0.00623    0.11273
 69 Cu   -0.00715    0.00090   -0.07469
 70 Cu   -0.02583    0.07202   -0.35723
 71 Cu   -0.05480   -0.00624    0.26905
 72 Cl    0.36294   -0.00274    0.19747
 73 Cl    0.50227   -0.00748   -0.23260
 74 Cl    0.23488   -0.02635    0.06855
 75 Cl    0.19022    0.03008   -0.08205
 76 Cl   -0.07543    0.01657   -0.09501
 77 Cl   -0.19337   -0.01592    0.08021
 78 Cl   -1.11580   -0.02133   -0.00355
 79 Cl    0.74477    0.00009    0.16394
 80 Cl   -1.16780    0.07206   -0.01559
 81 Cl    0.41875   -0.09871   -0.28125
 82 Cl   -0.33612    0.09518   -0.06706
 83 Cl    0.08825   -0.01165    0.05560

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |                  |  
 | Cl |CuCl    CCl CuCu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |    CuCu  Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |CuCuCuCuCCCuCuCCuCu  Cl|  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cl    Cl   |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.904914   -0.006991   10.034019    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.595763    1.846203   11.330203    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.204547    1.853323   11.329107    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.286774   -0.006722   10.052101    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278255    0.002731   12.608331    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202699    1.860599   13.932923    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.587857    1.853190   13.934808    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893653    0.003584   12.605998    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895979   -0.000115   15.221455    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586899    1.850916   16.553025    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202785    1.852169   16.551143    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277741    0.001159   15.223241    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278133    0.000694   17.842163    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205205    1.851050   19.178779    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584209    1.851874   19.179030    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894789    0.001897   17.842824    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894483    0.010892   20.458114    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584525    1.855225   21.820055    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205269    1.854132   21.823402    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279080    0.003005   20.455891    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.286865   -0.006354   23.046452    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.225394    1.843320   24.428128    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.578761    1.844638   24.400876    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893847    0.004138   23.048919    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.898026    3.709640   10.002210    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.596603    5.553110   11.345504    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205434    5.544460   11.342153    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.279014    3.704883   10.076251    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278079    3.696998   12.629493    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203213    5.541918   13.933648    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587104    5.549375   13.935170    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893289    3.697703   12.571965    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892608    3.701132   15.212941    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586824    5.551563   16.551039    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202981    5.549991   16.549392    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277916    3.700322   15.222320    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278316    3.701018   17.839389    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201760    5.552056   19.171094    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587819    5.551045   19.170590    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894914    3.699713   17.840676    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895070    3.691715   20.459130    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584964    5.548571   21.784448    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204309    5.548291   21.782395    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279079    3.699583   20.456220    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.285711    3.705813   23.059739    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.195808    5.556892   24.346540    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.579131    5.556816   24.357124    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895232    3.694614   23.062610    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.812731    1.846909   11.330567    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.525755   -0.006267   10.040711    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513563    0.002479   12.608016    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818738    1.853023   13.935903    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819466    1.851144   16.552920    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510114    0.001053   15.221634    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510853    0.000512   17.841066    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819930    1.851824   19.170218    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820259    1.854356   21.756080    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510543    0.003020   20.457362    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.502777   -0.004315   23.049165    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819122    1.844976   24.314313    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.811386    5.549976   11.344308    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.540260    3.707682    9.967879    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513439    3.696178   12.569741    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.818755    5.548825   13.935447    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819565    5.551318   16.549587    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513338    3.700452   15.213558    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510738    3.700983   17.839320    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819764    5.551159   19.168452    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819605    5.547944   21.787931    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.509802    3.699178   20.457889    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.502169    3.702617   23.063633    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.810876    5.558525   24.351825    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.948447    1.789697   26.340849    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.298763    3.652142    8.046795    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.450228    5.586873   26.324745    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.680026   -0.142005    8.069292    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.295640   -0.043392    8.077935    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.825967    5.486438   26.319288    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.917916    3.753986    8.037255    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.332173    1.789164   26.379384    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.569674    1.800959   26.363724    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.670651    3.632713    8.007499    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.911139   -0.028886    8.065633    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.210515    5.487937   26.313929    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:37:07 -5893.314442  -1.75
iter:   2 19:38:41 -5896.162151  -1.75  -1.86
iter:   3 19:40:24 -5887.526902  -2.45  -1.84
iter:   4 19:42:06 -5888.090343  -3.43  -2.52
iter:   5 19:43:36 -5887.300606  -3.90  -2.31
iter:   6 19:45:11 -5887.280502  -3.64  -2.71
iter:   7 19:46:44 -5887.264214c -4.79  -2.88
iter:   8 19:48:19 -5887.261620c -4.73  -2.98
iter:   9 19:49:51 -5887.294865c -4.20  -3.09
iter:  10 19:51:24 -5887.250369c -4.70  -2.86
iter:  11 19:53:00 -5887.252984c -4.97  -3.16
iter:  12 19:54:37 -5887.254011c -5.07  -3.32
iter:  13 19:56:10 -5887.249219c -5.17  -3.28
iter:  14 19:57:47 -5887.247528c -5.78  -3.46
iter:  15 19:59:45 -5887.246730c -6.43  -3.77
iter:  16 20:01:31 -5887.246329c -6.47  -3.84
iter:  17 20:02:59 -5887.244055c -6.03  -3.91
iter:  18 20:04:30 -5887.247567c -6.28  -3.96
iter:  19 20:05:57 -5887.245474c -6.70  -3.93
iter:  20 20:07:37 -5887.245796c -7.36  -4.34c
iter:  21 20:09:13 -5887.246242c -7.43c -4.35c

Converged after 21 iterations.

Dipole moment: (-94.010803, 16.497313, 0.005409) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +628.327264
Potential:     -671.495403
External:        +0.000000
XC:            -5842.882299
Entropy (-ST):   -0.865970
Local:           -0.762820
--------------------------
Free energy:   -5887.679227
Extrapolated:  -5887.246242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.08496    0.47221
  0   437      1.10627    0.39970
  0   438      1.23755    0.12594
  0   439      1.43682    0.01816

  1   436      0.72341    1.83986
  1   437      0.75931    1.77836
  1   438      1.00237    0.82765
  1   439      1.01796    0.75314


Fermi level: 0.96755

No gap

Forces in eV/Ang:
  0 Cu    0.06017    0.01098   -0.02894
  1 Cu   -0.04061    0.02294    0.10685
  2 Cu    0.02216   -0.00483    0.05412
  3 Cu    0.06134    0.00425   -0.13773
  4 Cu   -0.00143   -0.00446   -0.03494
  5 Cu    0.00221   -0.02239    0.04487
  6 Cu    0.00584   -0.01795    0.07117
  7 Cu    0.03881   -0.00222   -0.04045
  8 Cu    0.00096    0.00227   -0.01412
  9 Cu   -0.00073   -0.00265    0.01590
 10 Cu    0.00016    0.00064    0.01410
 11 Cu   -0.00020   -0.00219   -0.01487
 12 Cu   -0.00088   -0.00270   -0.01811
 13 Cu   -0.00632    0.00252   -0.00354
 14 Cu    0.00696   -0.00207   -0.00522
 15 Cu    0.00148   -0.00014   -0.01428
 16 Cu    0.00120   -0.02013   -0.04397
 17 Cu   -0.00531   -0.00580   -0.04403
 18 Cu    0.00041   -0.00892   -0.02247
 19 Cu    0.00725   -0.02280   -0.06957
 20 Cu   -0.06185    0.03815   -0.08326
 21 Cu    0.00302    0.01201   -0.21468
 22 Cu    0.03420    0.00097   -0.02097
 23 Cu    0.00465    0.00612   -0.03248
 24 Cu    0.02705   -0.01493   -0.08593
 25 Cu   -0.04356   -0.02096    0.08437
 26 Cu    0.02104    0.00486    0.04345
 27 Cu    0.11160   -0.01024   -0.27072
 28 Cu    0.00506    0.00439   -0.14542
 29 Cu    0.00054    0.02305    0.04720
 30 Cu    0.00743    0.01867    0.07511
 31 Cu    0.00209    0.00341    0.06511
 32 Cu    0.00615   -0.00233    0.01017
 33 Cu    0.00018    0.00160    0.01740
 34 Cu   -0.00138    0.00021    0.01730
 35 Cu   -0.00022    0.00237    0.03102
 36 Cu   -0.00124    0.00218   -0.00287
 37 Cu   -0.00038   -0.00145    0.00991
 38 Cu    0.00042    0.00250    0.01623
 39 Cu   -0.00006   -0.00033   -0.00994
 40 Cu   -0.00024    0.01989   -0.04287
 41 Cu    0.03810    0.00328    0.04211
 42 Cu   -0.03415    0.00272    0.04487
 43 Cu    0.00676    0.02363   -0.06196
 44 Cu   -0.06304   -0.04087   -0.10056
 45 Cu   -0.04642   -0.00586    0.11386
 46 Cu   -0.03043    0.00226    0.02337
 47 Cu    0.00363   -0.00750   -0.05047
 48 Cu    0.06555    0.01167    0.12012
 49 Cu    0.05204    0.00562   -0.04672
 50 Cu   -0.03032   -0.00653   -0.03982
 51 Cu   -0.00715   -0.01555    0.06230
 52 Cu    0.00112   -0.00205    0.00594
 53 Cu   -0.00052   -0.00117   -0.01526
 54 Cu    0.00016   -0.00169   -0.01273
 55 Cu    0.00011   -0.00141   -0.04081
 56 Cu    0.00278   -0.00879    0.19294
 57 Cu   -0.00771   -0.01932   -0.06935
 58 Cu    0.04918    0.02658   -0.09698
 59 Cu    0.06668   -0.00145    0.28643
 60 Cu    0.06939   -0.01693    0.10291
 61 Cu    0.01263   -0.00252    0.21198
 62 Cu    0.00183   -0.00090    0.03074
 63 Cu   -0.00697    0.01531    0.07159
 64 Cu    0.00145    0.00293    0.02092
 65 Cu   -0.00578    0.00292    0.00260
 66 Cu    0.00165    0.00271   -0.01237
 67 Cu    0.00020    0.00238    0.02401
 68 Cu   -0.00259    0.00370    0.02569
 69 Cu   -0.00550    0.01982   -0.06830
 70 Cu    0.05157   -0.03333   -0.12012
 71 Cu   -0.04846   -0.00377    0.05350
 72 Cl   -0.11284   -0.00536    0.20308
 73 Cl   -0.23232   -0.01368   -0.19062
 74 Cl   -0.02005   -0.02204    0.09448
 75 Cl   -0.13454    0.01587   -0.10964
 76 Cl   -0.07772    0.01418   -0.16424
 77 Cl    0.11730   -0.01397    0.12666
 78 Cl    0.08692   -0.01921   -0.06217
 79 Cl   -0.14272    0.00187   -0.01921
 80 Cl    0.15063    0.06779    0.03398
 81 Cl   -0.05038   -0.06890    0.05538
 82 Cl   -0.01304    0.08308   -0.09821
 83 Cl    0.04612   -0.01747    0.14881

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    Cu    Cu  |  
 | Cl |CuCl     Cl Cu    |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |    CuCu  Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |CuCuCuCuCCCuCuCCuCu  Cl|  
 |    |                  |  
 |    |                  |  
 |    | Cl    Cl    Cl   |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.912257   -0.005650   10.027141    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.591887    1.847620   11.347203    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.207154    1.853697   11.337659    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.294008   -0.006066   10.034052    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278135    0.002183   12.603167    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202936    1.858046   13.938489    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588594    1.851309   13.943537    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.898166    0.003349   12.599743    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896125    0.000142   15.219285    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586712    1.850593   16.555311    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202896    1.852214   16.553096    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277715    0.000877   15.220564    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278031    0.000389   17.839519    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204565    1.851344   19.179017    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584936    1.851599   19.179127    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894964    0.001849   17.840728    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894632    0.008588   20.452533    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583983    1.854571   21.815214    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205281    1.853070   21.821058    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279996    0.000567   20.447327    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.280703   -0.003624   23.032289    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.225511    1.844706   24.405587    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.583989    1.844780   24.397256    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894200    0.005767   23.042875    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.903430    3.707941    9.995843    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.592398    5.551917   11.359906    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207975    5.543912   11.349441    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.290806    3.703575   10.043651    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278657    3.697555   12.614273    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203249    5.544567   13.939553    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.588043    5.551371   13.944339    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893621    3.698164   12.579107    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893236    3.700857   15.213376    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586847    5.551733   16.553498    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202827    5.550046   16.551813    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277915    3.700617   15.225103    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278180    3.701263   17.838663    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201680    5.551879   19.172855    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587909    5.551356   19.173027    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894815    3.699706   17.839163    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895048    3.694007   20.453753    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.589364    5.548985   21.790885    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.200311    5.548599   21.788737    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279927    3.702131   20.448603    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279326    3.702707   23.043462    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.190212    5.556221   24.361935    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.575346    5.557109   24.363718    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895578    3.692758   23.054186    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819412    1.847233   11.348655    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.532530   -0.005555   10.032108    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.510058    0.001668   12.601868    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.817855    1.851389   13.943523    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819609    1.850922   16.553976    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510027    0.000898   15.219333    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510875    0.000337   17.839123    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819934    1.851637   19.166419    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820568    1.853310   21.775706    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.509566    0.000988   20.448826    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.507699   -0.002644   23.033623    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.826055    1.844879   24.349113    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.818480    5.548896   11.360457    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.541833    3.707368    9.990119    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513630    3.696075   12.572863    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.817883    5.550460   13.944156    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819729    5.551638   16.552517    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512732    3.700835   15.213204    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511015    3.701303   17.837417    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819780    5.551458   19.172076    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819310    5.548438   21.792492    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.509100    3.701293   20.449477    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.507323    3.700046   23.045235    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.804925    5.558025   24.361445    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.941741    1.789091   26.365677    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.281698    3.650562    8.022838    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.452761    5.584207   26.336422    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.670589   -0.139915    8.056010    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.286235   -0.041633    8.059230    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.834049    5.484667   26.334165    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.905291    3.751837    8.027764    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.334261    1.789316   26.382420    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.562082    1.809165   26.370562    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.676304    3.623700    8.007348    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.902624   -0.018573    8.053458    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.217135    5.485898   26.330737    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:11:56 -5889.426352  -2.45
iter:   2 20:13:25 -5890.241292  -2.30  -2.15
iter:   3 20:14:52 -5888.220159  -2.91  -2.10
iter:   4 20:16:41 -5887.400371  -3.99  -2.31
iter:   5 20:18:07 -5887.352631  -4.60  -2.88
iter:   6 20:19:38 -5887.322239c -4.07  -3.01
iter:   7 20:21:22 -5887.347935c -4.86  -3.04
iter:   8 20:22:49 -5887.378865c -4.35  -2.97
iter:   9 20:24:19 -5887.326428c -4.96  -2.95
iter:  10 20:25:53 -5887.325403c -5.90  -3.24
iter:  11 20:27:27 -5887.314281c -5.34  -3.27
iter:  12 20:28:57 -5887.317794c -5.87  -3.53
iter:  13 20:30:30 -5887.314049c -6.40  -3.72
iter:  14 20:32:08 -5887.315661c -6.31  -3.80
iter:  15 20:34:01 -5887.314942c -6.58  -4.03c
iter:  16 20:35:50 -5887.316760c -6.31  -3.81
iter:  17 20:37:16 -5887.316328c -6.61  -3.93
iter:  18 20:38:41 -5887.315588c -7.20  -4.03c
iter:  19 20:40:05 -5887.315107c -6.91  -4.36c
iter:  20 20:41:31 -5887.315257c -7.67c -4.32c

Converged after 20 iterations.

Dipole moment: (-94.335228, 15.381036, 0.005346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +625.500709
Potential:     -669.205024
External:        +0.000000
XC:            -5842.384982
Entropy (-ST):   -0.866532
Local:           -0.792694
--------------------------
Free energy:   -5887.748523
Extrapolated:  -5887.315257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.07790    0.48579
  0   437      1.10538    0.39194
  0   438      1.23656    0.12320
  0   439      1.42383    0.01998

  1   436      0.71692    1.84444
  1   437      0.75754    1.77525
  1   438      0.99841    0.83067
  1   439      1.01381    0.75696


Fermi level: 0.96421

No gap

Forces in eV/Ang:
  0 Cu    0.03334    0.00576   -0.03830
  1 Cu   -0.00072    0.01430    0.01694
  2 Cu    0.00992   -0.00546    0.01487
  3 Cu    0.04644    0.00387   -0.07782
  4 Cu    0.00313   -0.00449   -0.00410
  5 Cu    0.00246   -0.01562    0.02138
  6 Cu   -0.00678   -0.00509    0.03441
  7 Cu    0.00912   -0.00323   -0.00584
  8 Cu    0.00286    0.00153    0.00419
  9 Cu    0.00085   -0.00350    0.00812
 10 Cu    0.00055   -0.00149    0.00362
 11 Cu   -0.00051   -0.00083    0.00635
 12 Cu    0.00133   -0.00489   -0.01359
 13 Cu   -0.00461    0.00145   -0.01233
 14 Cu    0.00460   -0.00109   -0.01616
 15 Cu    0.00089   -0.00176   -0.00884
 16 Cu    0.00174   -0.01373   -0.02050
 17 Cu    0.00305   -0.00550   -0.05496
 18 Cu   -0.00751   -0.00651   -0.07898
 19 Cu   -0.00652   -0.00247   -0.03268
 20 Cu   -0.02429    0.01785   -0.00100
 21 Cu   -0.03093    0.00554   -0.02243
 22 Cu    0.04575    0.00023    0.01138
 23 Cu   -0.00404   -0.01293   -0.00298
 24 Cu    0.05082   -0.01112   -0.01843
 25 Cu   -0.00044   -0.01410   -0.00161
 26 Cu    0.00680    0.00627    0.00393
 27 Cu    0.06345   -0.00841   -0.18662
 28 Cu    0.00474    0.00222   -0.05528
 29 Cu    0.00094    0.01503    0.02261
 30 Cu   -0.00450    0.00544    0.03522
 31 Cu    0.00953    0.00364    0.04186
 32 Cu    0.00591   -0.00130    0.02192
 33 Cu    0.00189    0.00313    0.01258
 34 Cu   -0.00054    0.00222    0.00728
 35 Cu   -0.00074    0.00093    0.00010
 36 Cu    0.00123    0.00473    0.00007
 37 Cu   -0.00319   -0.00079   -0.00689
 38 Cu    0.00332    0.00142   -0.00422
 39 Cu   -0.00029    0.00163   -0.00433
 40 Cu    0.00054    0.01261   -0.02120
 41 Cu    0.00721    0.00326    0.01194
 42 Cu   -0.00590    0.00234    0.02472
 43 Cu   -0.00687    0.00166   -0.02935
 44 Cu   -0.02307   -0.01942   -0.01245
 45 Cu   -0.02273   -0.00606    0.05270
 46 Cu   -0.03416   -0.00223    0.03337
 47 Cu   -0.00677    0.01288   -0.01601
 48 Cu    0.05012    0.00009    0.01814
 49 Cu    0.03183    0.00340   -0.05646
 50 Cu   -0.00298   -0.00555   -0.00676
 51 Cu    0.00556   -0.00159    0.03060
 52 Cu   -0.00093   -0.00330   -0.00353
 53 Cu   -0.00214   -0.00059    0.00340
 54 Cu   -0.00152   -0.00390   -0.01293
 55 Cu    0.00082   -0.00073    0.00433
 56 Cu   -0.00082   -0.00705    0.07050
 57 Cu    0.00549    0.00031   -0.03486
 58 Cu    0.02163    0.00324   -0.00569
 59 Cu    0.04069    0.00014    0.19376
 60 Cu    0.05239   -0.00208    0.00461
 61 Cu   -0.02206   -0.00657    0.00554
 62 Cu   -0.00254    0.00130    0.07685
 63 Cu    0.00495    0.00098    0.03446
 64 Cu   -0.00104    0.00408    0.01333
 65 Cu   -0.00500    0.00145    0.01195
 66 Cu   -0.00052    0.00464   -0.00953
 67 Cu    0.00026    0.00156   -0.00552
 68 Cu    0.00117    0.00291   -0.01131
 69 Cu    0.00735   -0.00164   -0.03418
 70 Cu    0.02389   -0.00655   -0.02283
 71 Cu   -0.01826   -0.00534    0.04979
 72 Cl   -0.00427   -0.00318    0.03697
 73 Cl   -0.01434   -0.00283   -0.02808
 74 Cl    0.02336   -0.01544    0.07528
 75 Cl   -0.09051    0.01203   -0.05914
 76 Cl   -0.05458    0.01155   -0.08370
 77 Cl    0.05396   -0.01168    0.08531
 78 Cl    0.04200   -0.01507    0.01969
 79 Cl   -0.15025   -0.00028   -0.02674
 80 Cl    0.08424    0.06346   -0.02289
 81 Cl   -0.17220   -0.06195    0.02155
 82 Cl   -0.02421    0.07767   -0.06407
 83 Cl    0.02695   -0.01279    0.08009

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    Cu    Cu  |  
 | Cl |CuCl     Cl Cu    |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |CuCu    Cu    Cu  |  
 |    |                  |  
 |    CuCu  Cu     Cu    |  
 |  Cu|CuCuCu  CuCuCuCu  |  
 |    |                  |  
 |    CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    | Cu               |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |CuCuCuCuCCCuCuCCuCu  Cl|  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cl    Cl   |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.920612   -0.004197   10.016553    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.590690    1.849993   11.358424    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.209690    1.853552   11.344309    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.304388   -0.005065   10.015064    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278632    0.001233   12.599893    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203416    1.854611   13.944133    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.587780    1.849910   13.952515    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.901233    0.002749   12.595775    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896662    0.000476   15.218923    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586726    1.849898   16.557695    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203084    1.851964   16.554551    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277620    0.000627   15.220145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278216   -0.000515   17.836055    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203639    1.851682   19.177423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585896    1.851304   19.176887    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895172    0.001524   17.838296    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894973    0.005549   20.446961    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584332    1.853447   21.804837    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204033    1.851615   21.807570    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279300   -0.000603   20.438690    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.274945   -0.000359   23.024744    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.219524    1.846126   24.393971    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.594727    1.844911   24.396026    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893568    0.004804   23.039084    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.915392    3.705553    9.993378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.591150    5.549630   11.367199    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210015    5.544018   11.353844    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.305235    3.701634   10.005505    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.279639    3.698153   12.599934    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203402    5.547946   13.945562    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587686    5.552883   13.953594    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895346    3.698966   12.588078    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894374    3.700551   15.216726    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587171    5.552296   16.556678    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202686    5.550450   16.554095    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277805    3.700884   15.225677    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278339    3.702121   17.838184    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201112    5.551685   19.172660    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.588504    5.551710   19.173491    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894676    3.699993   17.837722    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895132    3.696868   20.448182    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592065    5.549687   21.795919    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.197938    5.549091   21.795737    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279142    3.703213   20.440872    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.273621    3.698984   23.033270    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.184254    5.555002   24.376368    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.568338    5.556868   24.373548    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894560    3.693590   23.047269    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.829625    1.846954   11.360246    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.540326   -0.004712   10.018159    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.508370    0.000442   12.597788    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818416    1.850633   13.951456    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819511    1.850313   16.553992    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.509634    0.000737   15.218789    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510633   -0.000352   17.836054    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820065    1.851439   19.166263    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820539    1.851768   21.793761    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510071    0.000421   20.439839    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.512688   -0.002072   23.024917    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.835073    1.845070   24.388026    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.829179    5.548489   11.369203    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.538154    3.706158    9.998385    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513275    3.696259   12.586216    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.818342    5.551124   13.953093    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819609    5.552407   16.556015    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511742    3.701232   15.214674    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511078    3.702178   17.834921    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819826    5.551832   19.172898    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819398    5.549129   21.793130    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510014    3.701682   20.440645    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.512762    3.698516   23.032657    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.799707    5.556938   24.374418    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.941353    1.788368   26.381418    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.277869    3.649527    8.008691    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.461032    5.580771   26.353935    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.657593   -0.137149    8.040895    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.273775   -0.039062    8.039268    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.841492    5.482002   26.353740    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.891380    3.748897    8.023230    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.326028    1.789235   26.384608    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.554666    1.822522   26.374666    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.660898    3.609654    8.005697    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.890007   -0.001829    8.037430    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.224936    5.483066   26.349788    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:43:59 -5889.960953  -2.39
iter:   2 20:45:37 -5889.889358  -2.23  -2.11
iter:   3 20:47:11 -5887.391274  -3.21  -2.07
iter:   4 20:48:45 -5887.488619  -4.01  -3.00
iter:   5 20:50:16 -5887.384269c -4.64  -2.73
iter:   6 20:51:46 -5887.348425c -4.56  -2.98
iter:   7 20:53:11 -5887.344487c -4.81  -3.33
iter:   8 20:54:45 -5887.356134c -5.15  -3.33
iter:   9 20:56:23 -5887.348263c -5.55  -3.52
iter:  10 20:58:02 -5887.353308c -5.70  -3.62
iter:  11 20:59:30 -5887.348531c -6.18  -3.44
iter:  12 21:01:04 -5887.348997c -6.32  -3.76
iter:  13 21:02:30 -5887.349289c -6.47  -4.10c
iter:  14 21:04:05 -5887.348678c -7.23  -4.22c
iter:  15 21:05:40 -5887.348784c -6.99  -4.17c
iter:  16 21:07:10 -5887.349054c -7.06  -4.17c
iter:  17 21:08:49 -5887.348443c -7.11  -4.26c
iter:  18 21:10:18 -5887.348676c -8.29c -4.61c

Converged after 18 iterations.

Dipole moment: (-94.758074, 13.692804, 0.001728) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +623.884126
Potential:     -667.993572
External:        +0.000000
XC:            -5842.010227
Entropy (-ST):   -0.864298
Local:           -0.796854
--------------------------
Free energy:   -5887.780825
Extrapolated:  -5887.348676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.07661    0.49565
  0   437      1.10918    0.38434
  0   438      1.24115    0.11953
  0   439      1.41941    0.02116

  1   436      0.71561    1.84826
  1   437      0.76252    1.76796
  1   438      0.99973    0.83090
  1   439      1.01711    0.74792


Fermi level: 0.96559

No gap

Forces in eV/Ang:
  0 Cu    0.00997    0.00120   -0.02835
  1 Cu    0.03324    0.00374   -0.04329
  2 Cu    0.01800   -0.00803   -0.00907
  3 Cu    0.01660    0.00288   -0.02058
  4 Cu    0.01221   -0.00433    0.00971
  5 Cu   -0.00215   -0.00859    0.00425
  6 Cu   -0.00705    0.00553   -0.00659
  7 Cu   -0.01563   -0.00323    0.00708
  8 Cu   -0.00112   -0.00021    0.01614
  9 Cu   -0.00079    0.00097    0.00067
 10 Cu    0.00076   -0.00192    0.00027
 11 Cu   -0.00052   -0.00137    0.01819
 12 Cu   -0.00083    0.00158    0.00062
 13 Cu   -0.00108   -0.00069   -0.03045
 14 Cu    0.00100   -0.00135   -0.02303
 15 Cu    0.00163   -0.00075    0.00053
 16 Cu   -0.00035   -0.01269   -0.00339
 17 Cu    0.00236   -0.00378   -0.02308
 18 Cu   -0.00432   -0.00280   -0.04170
 19 Cu   -0.00773    0.00725    0.00827
 20 Cu    0.01259    0.00140    0.05414
 21 Cu   -0.00246    0.00286    0.02502
 22 Cu    0.01517    0.00022    0.02575
 23 Cu   -0.00432   -0.01195    0.01697
 24 Cu    0.02192   -0.00888   -0.01787
 25 Cu    0.03359   -0.00535   -0.05493
 26 Cu    0.01641    0.00731   -0.01913
 27 Cu    0.01955   -0.00500   -0.03164
 28 Cu    0.00637    0.00182    0.00249
 29 Cu   -0.00261    0.00724    0.00402
 30 Cu   -0.00617   -0.00594   -0.00873
 31 Cu    0.00674    0.00320    0.01634
 32 Cu    0.00134    0.00014    0.02174
 33 Cu    0.00068   -0.00069    0.00173
 34 Cu   -0.00056    0.00237   -0.00143
 35 Cu    0.00097    0.00145   -0.00800
 36 Cu   -0.00117   -0.00117   -0.00330
 37 Cu    0.00204    0.00017   -0.00983
 38 Cu   -0.00067    0.00071   -0.01149
 39 Cu    0.00090    0.00106    0.00222
 40 Cu   -0.00101    0.01137   -0.00385
 41 Cu   -0.02307    0.00269   -0.00578
 42 Cu    0.02000    0.00127   -0.00276
 43 Cu   -0.00754   -0.00879    0.00849
 44 Cu    0.01517   -0.00300    0.04762
 45 Cu   -0.00024   -0.00585    0.03043
 46 Cu   -0.01451   -0.00571    0.03479
 47 Cu   -0.00679    0.01074    0.00937
 48 Cu    0.00689    0.00788   -0.05167
 49 Cu    0.01241    0.00181   -0.03105
 50 Cu    0.02222   -0.00424   -0.00048
 51 Cu    0.01088    0.00115   -0.00424
 52 Cu    0.00029    0.00148    0.00414
 53 Cu    0.00198   -0.00116    0.01362
 54 Cu   -0.00020    0.00243   -0.00242
 55 Cu    0.00095   -0.00132    0.01321
 56 Cu   -0.00529   -0.00427   -0.00896
 57 Cu    0.00843    0.00297    0.00387
 58 Cu   -0.01336    0.00474    0.05709
 59 Cu    0.00790    0.00245    0.03842
 60 Cu    0.00715   -0.01028   -0.06182
 61 Cu    0.00928   -0.00572   -0.01632
 62 Cu    0.00836    0.00436    0.03144
 63 Cu    0.01056   -0.00251   -0.00438
 64 Cu    0.00018   -0.00109   -0.00051
 65 Cu   -0.00205    0.00099    0.02742
 66 Cu    0.00076   -0.00192   -0.00147
 67 Cu   -0.00081    0.00089   -0.02251
 68 Cu    0.00577    0.00177   -0.01561
 69 Cu    0.00913   -0.00486    0.00335
 70 Cu   -0.01282   -0.00631    0.04866
 71 Cu    0.00035   -0.00602    0.02532
 72 Cl   -0.03181   -0.00557   -0.01945
 73 Cl   -0.05551    0.00272    0.01954
 74 Cl    0.00400   -0.00565    0.03171
 75 Cl   -0.04998   -0.00033   -0.02289
 76 Cl   -0.03763    0.00641   -0.03045
 77 Cl    0.03534   -0.00815    0.02688
 78 Cl    0.00365    0.00293    0.00051
 79 Cl   -0.05036   -0.00454   -0.02690
 80 Cl    0.02534    0.05573   -0.01014
 81 Cl   -0.06180   -0.05420    0.03368
 82 Cl   -0.02201    0.06786   -0.03176
 83 Cl    0.02409   -0.00906    0.03171

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    Cu    Cu  |  
 | Cl |  Cl     Cl Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu    Cu    Cu  |  
 |    |                  |  
 |Cu  CuCu  Cu     Cu    |  
 |  Cu|CuCuCu  CuCuCuCu  |  
 |    |                  |  
 |    CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    | Cu               |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |            Cu    |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |CuCuCuCuCCCu  CCuCu    |  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cl    Cl   |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.924135   -0.003652   10.010367    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.594230    1.851104   11.356640    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.212643    1.852597   11.345189    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.309137   -0.004437   10.007717    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.280244    0.000461   12.599964    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203262    1.852658   13.946225    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586806    1.850168   13.954174    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.900248    0.002209   12.595365    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896638    0.000535   15.220684    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586611    1.849858   16.558438    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203227    1.851678   16.555034    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277533    0.000383   15.222105    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278141   -0.000517   17.835231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203273    1.851684   19.173330    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586267    1.851055   19.173587    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895430    0.001362   17.837709    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895008    0.003182   20.444988    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584649    1.852702   21.799606    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203253    1.850893   21.799606    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278281   -0.000135   20.437326    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.274835    0.000773   23.028839    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.217776    1.846885   24.392499    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.599400    1.844985   24.398276    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892938    0.003298   23.039966    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.921092    3.703844    9.990446    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.594701    5.548346   11.362989    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212667    5.544854   11.352926    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.311638    3.700510    9.993017    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.280676    3.698548   12.595906    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203109    5.549727   13.947726    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586930    5.552605   13.955075    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896549    3.699563   12.592393    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894813    3.700488   15.220124    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587323    5.552333   16.557725    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202575    5.550830   16.554569    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277905    3.701142   15.225027    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278213    3.702162   17.837608    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201250    5.551655   19.171541    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.588543    5.551893   19.172354    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894750    3.700183   17.837589    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895020    3.699034   20.446172    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.590070    5.550195   21.796714    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.199646    5.549372   21.797325    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278123    3.702545   20.439787    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.273815    3.697519   23.035871    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.182543    5.553980   24.383994    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.564870    5.556133   24.380354    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893548    3.694898   23.046397    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.833073    1.847960   11.357587    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.543889   -0.004262   10.010856    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.510533   -0.000393   12.596416    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819806    1.850489   13.953115    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819539    1.850361   16.554613    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.509799    0.000547   15.220186    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510562   -0.000196   17.834987    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820209    1.851221   19.167553    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819899    1.850846   21.798161    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511136    0.000506   20.437858    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.512443   -0.001158   23.029032    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.838508    1.845462   24.401211    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.832783    5.546982   11.364571    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.538499    3.705179   10.000101    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.514270    3.696834   12.592951    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819671    5.551080   13.955017    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819620    5.552447   16.556882    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511246    3.701467   15.218349    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511211    3.702134   17.834087    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819735    5.552041   19.170556    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820111    5.549527   21.791709    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511269    3.701334   20.438639    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.512698    3.697131   23.034741    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.798251    5.555932   24.380774    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.936491    1.787482   26.384234    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.268507    3.649525    8.006316    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.463696    5.579207   26.362515    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.648713   -0.136505    8.033828    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.265867   -0.037615    8.030075    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.847558    5.480301   26.362235    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.886517    3.748600    8.020475    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.320391    1.788647   26.382891    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.553857    1.832724   26.376157    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.652369    3.599337    8.008984    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.883400    0.010771    8.029038    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.230151    5.481209   26.358945    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:13:10 -5887.615744  -3.18
iter:   2 21:15:06 -5887.601758  -3.31  -2.63
iter:   3 21:16:50 -5887.365990c -4.31  -2.49
iter:   4 21:18:19 -5887.394235c -4.68  -3.08
iter:   5 21:19:48 -5887.375988c -4.65  -2.97
iter:   6 21:21:42 -5887.374292c -5.16  -3.22
iter:   7 21:23:31 -5887.364281c -5.51  -3.27
iter:   8 21:25:03 -5887.360565c -5.94  -3.55
iter:   9 21:26:33 -5887.356672c -5.83  -3.79
iter:  10 21:28:10 -5887.359582c -6.60  -3.92
iter:  11 21:30:26 -5887.358546c -6.76  -3.98
iter:  12 21:32:15 -5887.360005c -6.62  -4.19c
iter:  13 21:33:42 -5887.358467c -7.07  -4.17c
iter:  14 21:35:11 -5887.358434c -7.91c -4.28c

Converged after 14 iterations.

Dipole moment: (-95.025074, 12.524207, 0.001119) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +623.171539
Potential:     -667.484390
External:        +0.000000
XC:            -5841.822212
Entropy (-ST):   -0.863974
Local:           -0.791384
--------------------------
Free energy:   -5887.790421
Extrapolated:  -5887.358434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.07706    0.49658
  0   437      1.10973    0.38483
  0   438      1.24213    0.11922
  0   439      1.41949    0.02129

  1   436      0.71557    1.84929
  1   437      0.76422    1.76590
  1   438      1.00062    0.82999
  1   439      1.01933    0.74086


Fermi level: 0.96629

No gap

Forces in eV/Ang:
  0 Cu    0.00418   -0.00096   -0.01283
  1 Cu    0.02453   -0.00405   -0.02143
  2 Cu    0.01742   -0.00683    0.00088
  3 Cu   -0.00825    0.00113    0.01144
  4 Cu    0.00645   -0.00299   -0.01088
  5 Cu    0.00001   -0.00429   -0.01081
  6 Cu   -0.00092    0.00545   -0.02663
  7 Cu   -0.00654   -0.00226   -0.00129
  8 Cu   -0.00499   -0.00051    0.00554
  9 Cu   -0.00276    0.00380   -0.00589
 10 Cu    0.00027   -0.00221   -0.00359
 11 Cu    0.00102    0.00019    0.00747
 12 Cu   -0.00153    0.00389    0.00806
 13 Cu    0.00132   -0.00082   -0.01211
 14 Cu   -0.00180    0.00031   -0.00609
 15 Cu   -0.00066   -0.00334    0.00319
 16 Cu   -0.00069   -0.00770    0.01167
 17 Cu   -0.00098   -0.00200    0.00899
 18 Cu   -0.00093   -0.00093    0.00413
 19 Cu   -0.00178    0.00548    0.02980
 20 Cu    0.00964   -0.00469    0.03127
 21 Cu    0.00268    0.00125    0.02648
 22 Cu    0.00834    0.00158    0.00062
 23 Cu    0.00189   -0.00763    0.00718
 24 Cu    0.01886   -0.00473    0.01324
 25 Cu    0.02396    0.00235   -0.02972
 26 Cu    0.01637    0.00508   -0.00830
 27 Cu   -0.01910   -0.00068    0.04393
 28 Cu    0.00616    0.00147    0.00536
 29 Cu   -0.00038    0.00347   -0.01258
 30 Cu   -0.00094   -0.00621   -0.02947
 31 Cu    0.00754    0.00217   -0.00823
 32 Cu   -0.00274   -0.00004    0.00459
 33 Cu   -0.00150   -0.00345   -0.00388
 34 Cu   -0.00042    0.00234   -0.00023
 35 Cu    0.00130   -0.00048   -0.00620
 36 Cu   -0.00138   -0.00374   -0.00130
 37 Cu    0.00501    0.00000   -0.00162
 38 Cu   -0.00534   -0.00123   -0.00339
 39 Cu   -0.00089    0.00346    0.00336
 40 Cu   -0.00098    0.00664    0.01062
 41 Cu   -0.01590    0.00163    0.00233
 42 Cu    0.01695    0.00026    0.00254
 43 Cu   -0.00166   -0.00689    0.02618
 44 Cu    0.01188    0.00308    0.02667
 45 Cu    0.00613   -0.00373    0.00010
 46 Cu    0.00650   -0.00612    0.01843
 47 Cu   -0.00015    0.00581    0.00236
 48 Cu   -0.00099    0.00099   -0.03111
 49 Cu   -0.00265    0.00107   -0.01280
 50 Cu    0.02378   -0.00302   -0.00673
 51 Cu    0.00381    0.00002   -0.02684
 52 Cu    0.00262    0.00309    0.00517
 53 Cu    0.00415    0.00082    0.00273
 54 Cu    0.00262    0.00306    0.00482
 55 Cu    0.00132    0.00025    0.00772
 56 Cu   -0.00394   -0.00151   -0.01046
 57 Cu    0.00244    0.00019    0.02855
 58 Cu   -0.01352   -0.00002    0.03648
 59 Cu   -0.01630    0.00290   -0.04859
 60 Cu   -0.00021   -0.00306   -0.03947
 61 Cu    0.01252   -0.00404   -0.02704
 62 Cu    0.01128    0.00256   -0.00498
 63 Cu    0.00422   -0.00102   -0.03150
 64 Cu    0.00210   -0.00292   -0.00584
 65 Cu    0.00155   -0.00134    0.01038
 66 Cu    0.00267   -0.00306    0.00728
 67 Cu    0.00082   -0.00111   -0.00966
 68 Cu   -0.00013    0.00034    0.01162
 69 Cu    0.00268   -0.00169    0.02731
 70 Cu   -0.01336   -0.00144    0.03169
 71 Cu    0.00559   -0.00478    0.00599
 72 Cl    0.00163   -0.00655   -0.00638
 73 Cl   -0.00337    0.00616    0.00411
 74 Cl    0.03376    0.00510    0.05215
 75 Cl   -0.02157   -0.01230   -0.05532
 76 Cl   -0.02950    0.00383   -0.04491
 77 Cl    0.00556   -0.00842    0.04594
 78 Cl   -0.07320    0.01821   -0.03388
 79 Cl    0.01327   -0.00821    0.05147
 80 Cl   -0.06461    0.04712    0.03584
 81 Cl   -0.01464   -0.05007   -0.05411
 82 Cl   -0.02963    0.05892   -0.05271
 83 Cl    0.01005   -0.00714    0.04955

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    Cu    Cu  |  
 | Cl |  Cl     Cl       |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |  Cu  CuCu    Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  Cu    CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCuCuCCCu  CCuCu    |  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cl    Cl   |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.930154   -0.002952    9.999802    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.601969    1.851947   11.353381    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.219403    1.850277   11.347629    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.314575   -0.003426    9.997413    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.283183   -0.001049   12.597581    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203153    1.849189   13.947752    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585545    1.851082   13.953097    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.898733    0.001142   12.593801    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895824    0.000570   15.223394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586005    1.850365   16.558674    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203454    1.850966   16.555263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277599    0.000094   15.225336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277802    0.000032   17.835152    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202936    1.851607   19.166526    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586536    1.850778   19.168623    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895644    0.000582   17.837205    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894975   -0.001276   20.443753    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584816    1.851363   21.793757    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202111    1.849698   21.789845    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276849    0.000993   20.439312    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.275306    0.001702   23.036950    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.216235    1.848189   24.392844    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.607040    1.845345   24.401198    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892531    0.000284   23.041349    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.931875    3.700738    9.987935    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.602312    5.547060   11.354990    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.218858    5.546739   11.351465    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.317735    3.698863    9.977445    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.283027    3.699338   12.589990    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202732    5.552870   13.949090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585968    5.551559   13.953384    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899363    3.700709   12.597431    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895007    3.700356   15.225094    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587267    5.551855   16.558725    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202352    5.551692   16.555466    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278227    3.701400   15.223579    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277837    3.701671   17.836660    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202201    5.551586   19.170136    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587740    5.551950   19.170745    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894671    3.701005   17.837760    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894733    3.703070   20.444729    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585787    5.551142   21.798996    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203854    5.549802   21.800644    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276699    3.700955   20.441644    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.275010    3.695891   23.041073    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.180707    5.552024   24.395667    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.561075    5.554270   24.392483    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.892325    3.697354   23.044500    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.838268    1.849226   11.351834    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.548854   -0.003436    9.998543    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.516511   -0.002027   12.592853    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821992    1.850111   13.951804    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820022    1.850864   16.556259    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510647    0.000446   15.221985    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510911    0.000420   17.834181    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820610    1.850983   19.169925    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818536    1.849321   21.804264    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512710    0.000395   20.438911    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.510730    0.000012   23.037820    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.840886    1.846308   24.417827    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.838376    5.544683   11.354730    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.541218    3.703262    9.999890    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.517289    3.697917   12.601232    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821853    5.551071   13.953411    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819997    5.552094   16.557419    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510801    3.701570   15.224376    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511839    3.701671   17.834015    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819779    5.552148   19.166653    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820871    5.550136   21.792477    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513159    3.700888   20.439481    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511268    3.695041   23.039810    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.796535    5.553851   24.391075    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.930801    1.785249   26.389822    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.255495    3.650342    8.001005    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.472643    5.577713   26.383240    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.631702   -0.137397    8.014187    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.249994   -0.034949    8.008492    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.857712    5.476591   26.382556    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.869576    3.750753    8.012273    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.311718    1.786631   26.388413    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.544617    1.854202   26.382557    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.636280    3.577288    8.004532    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.870416    0.037353    8.008598    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.238765    5.477474   26.380789    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:37:46 -5887.855053  -2.86
iter:   2 21:39:21 -5887.981559  -2.99  -2.50
iter:   3 21:41:00 -5887.461135  -3.81  -2.37
iter:   4 21:42:33 -5887.391190  -4.50  -2.79
iter:   5 21:44:10 -5887.399262c -4.71  -3.03
iter:   6 21:45:42 -5887.395526c -4.64  -3.04
iter:   7 21:47:20 -5887.370409c -5.17  -3.08
iter:   8 21:48:54 -5887.368777c -5.81  -3.43
iter:   9 21:50:33 -5887.364148c -5.49  -3.53
iter:  10 21:52:01 -5887.365463c -6.73  -3.72
iter:  11 21:53:44 -5887.366066c -6.45  -3.79
iter:  12 21:55:17 -5887.366550c -6.82  -3.99
iter:  13 21:56:48 -5887.365057c -6.47  -4.05c
iter:  14 21:58:18 -5887.365922c -6.81  -4.22c
iter:  15 21:59:55 -5887.365268c -7.47c -4.22c

Converged after 15 iterations.

Dipole moment: (-95.480988, 10.294975, 0.003374) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +619.908943
Potential:     -664.855502
External:        +0.000000
XC:            -5841.161061
Entropy (-ST):   -0.866607
Local:           -0.824344
--------------------------
Free energy:   -5887.798572
Extrapolated:  -5887.365268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.07583    0.49272
  0   437      1.10501    0.39252
  0   438      1.23743    0.12199
  0   439      1.41526    0.02171

  1   436      0.71246    1.85046
  1   437      0.75978    1.77036
  1   438      0.99861    0.82877
  1   439      1.01792    0.73684


Fermi level: 0.96402

No gap

Forces in eV/Ang:
  0 Cu   -0.01043   -0.00240   -0.03916
  1 Cu    0.01146   -0.00313   -0.03691
  2 Cu    0.00975   -0.00477   -0.01278
  3 Cu   -0.01900    0.00108   -0.01114
  4 Cu    0.00671   -0.00016   -0.02971
  5 Cu    0.00446    0.00419   -0.00494
  6 Cu    0.00819   -0.00046   -0.01837
  7 Cu    0.01289   -0.00093   -0.01181
  8 Cu   -0.00859   -0.00164   -0.00493
  9 Cu    0.00165    0.00149   -0.01286
 10 Cu   -0.00264   -0.00122   -0.00666
 11 Cu    0.00272    0.00025   -0.00796
 12 Cu    0.00009    0.00145    0.01320
 13 Cu    0.00033   -0.00141    0.01206
 14 Cu    0.00249    0.00030    0.01222
 15 Cu   -0.00318   -0.00246    0.00376
 16 Cu   -0.00027    0.00477    0.00464
 17 Cu    0.00059   -0.00052    0.03898
 18 Cu   -0.00409    0.00060    0.04433
 19 Cu    0.00512   -0.00183    0.02002
 20 Cu    0.00299   -0.00401    0.03486
 21 Cu    0.00786    0.00038    0.02425
 22 Cu   -0.02629    0.00186    0.00464
 23 Cu    0.00185   -0.00524    0.01427
 24 Cu   -0.01919   -0.00339    0.00115
 25 Cu    0.01143    0.00126   -0.03826
 26 Cu    0.01066    0.00228   -0.01769
 27 Cu   -0.02411    0.00036    0.06696
 28 Cu    0.01109   -0.00042   -0.00590
 29 Cu    0.00528   -0.00450   -0.00593
 30 Cu    0.00723   -0.00045   -0.01897
 31 Cu    0.01402   -0.00003   -0.03328
 32 Cu    0.00023    0.00055   -0.01208
 33 Cu   -0.00357   -0.00147   -0.01137
 34 Cu    0.00281    0.00082   -0.00096
 35 Cu   -0.00228   -0.00102   -0.00379
 36 Cu    0.00011   -0.00184    0.00474
 37 Cu    0.00831    0.00028    0.00334
 38 Cu   -0.01093   -0.00159    0.00384
 39 Cu    0.00150    0.00213    0.00295
 40 Cu    0.00036   -0.00565    0.00425
 41 Cu    0.00033    0.00019    0.01456
 42 Cu    0.00099   -0.00131    0.01012
 43 Cu    0.00542    0.00065    0.01468
 44 Cu    0.00249    0.00213    0.03191
 45 Cu    0.01194   -0.00315    0.01978
 46 Cu    0.02293   -0.00685    0.03739
 47 Cu    0.00284    0.00300    0.01331
 48 Cu    0.00376   -0.00492   -0.03050
 49 Cu   -0.01617    0.00123   -0.03857
 50 Cu    0.01391   -0.00182   -0.01275
 51 Cu   -0.00370   -0.00097   -0.01721
 52 Cu    0.00111    0.00076   -0.00276
 53 Cu    0.00678    0.00042   -0.00578
 54 Cu    0.00345    0.00048    0.01049
 55 Cu   -0.00210    0.00006    0.00150
 56 Cu    0.00029    0.00091    0.00339
 57 Cu   -0.00562   -0.00194    0.02043
 58 Cu   -0.00286   -0.00462    0.03099
 59 Cu   -0.01835    0.00280   -0.08585
 60 Cu    0.00287    0.00385   -0.03433
 61 Cu    0.01302   -0.00401   -0.03294
 62 Cu    0.00732   -0.00047   -0.03839
 63 Cu   -0.00355   -0.00013   -0.02326
 64 Cu    0.00087   -0.00100   -0.01352
 65 Cu    0.00295   -0.00111   -0.01120
 66 Cu   -0.00125   -0.00104    0.01430
 67 Cu    0.00303   -0.00140    0.00936
 68 Cu   -0.00318   -0.00164    0.03786
 69 Cu   -0.00669    0.00055    0.01979
 70 Cu   -0.00338    0.00320    0.03124
 71 Cu    0.01485   -0.00449    0.02787
 72 Cl   -0.01379   -0.00971   -0.03264
 73 Cl   -0.01060    0.00763    0.03596
 74 Cl    0.01804    0.01723   -0.02532
 75 Cl    0.01883   -0.02378    0.02725
 76 Cl    0.00723    0.00325    0.03429
 77 Cl   -0.01395   -0.00672   -0.02841
 78 Cl   -0.02600    0.03530   -0.00378
 79 Cl    0.04333   -0.01144    0.01576
 80 Cl   -0.04117    0.04049    0.01778
 81 Cl    0.03319   -0.04515   -0.00458
 82 Cl   -0.01724    0.05079    0.02824
 83 Cl   -0.00263   -0.00526   -0.02971

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    Cu    Cu  |  
 | Cl |  Cl  Cu Cl Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |  Cu  CuCu    Cu  |  
 |    |                  |  
 |Cu  Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  Cu    CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCuCuCCCu  CCuCu    |  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cl    Cl   |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.929881   -0.003141    9.994556    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.605235    1.851790   11.347125    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.221841    1.849085   11.346035    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.313279   -0.003169    9.995377    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.284573   -0.001374   12.594711    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203510    1.848984   13.947138    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586011    1.851403   13.950198    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.899215    0.000819   12.592914    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894755    0.000395   15.223805    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586032    1.850688   16.557238    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203231    1.850685   16.554500    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277880    0.000066   15.225658    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277717    0.000372   17.836753    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202941    1.851421   19.165899    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586780    1.850761   19.168529    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895381    0.000179   17.837704    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894913   -0.001715   20.444423    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584914    1.851054   21.796662    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.201497    1.849574   21.792345    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276960    0.001248   20.442571    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276211    0.001410   23.043919    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.217154    1.848427   24.396719    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.605350    1.845591   24.403042    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892634   -0.001122   23.043799    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.931510    3.699799    9.987083    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.605556    5.546914   11.347704    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221261    5.547613   11.348579    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.315831    3.698648    9.982398    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.284620    3.699438   12.589274    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203128    5.552958   13.948300    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586383    5.551103   13.950243    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901305    3.700929   12.594875    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895009    3.700403   15.225119    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586893    5.551559   16.557568    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202578    5.551961   16.555326    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278094    3.701346   15.222797    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277744    3.701314   17.836970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203280    5.551614   19.169959    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586449    5.551783   19.170504    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894825    3.701390   17.838267    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894688    3.703325   20.445295    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584381    5.551344   21.800259    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205325    5.549749   21.801651    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276850    3.700469   20.444274    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.276073    3.695877   23.047248    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.181982    5.551308   24.399165    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.562831    5.553132   24.397990    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.892323    3.698426   23.046314    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.839196    1.849197   11.345544    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.547859   -0.003188    9.993122    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.519602   -0.002517   12.591357    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822221    1.850007   13.949076    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820246    1.851107   16.556332    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511542    0.000471   15.222097    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511338    0.000670   17.835277    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820501    1.850943   19.170730    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818201    1.849144   21.804473    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512603    0.000268   20.441981    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.509594   -0.000089   23.044684    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.839028    1.846746   24.411468    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.839280    5.544430   11.347246    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.543471    3.702470    9.995564    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.518780    3.698146   12.598890    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822101    5.550971   13.949940    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820175    5.551856   16.555893    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511033    3.701455   15.224898    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511851    3.701387   17.835624    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820074    5.552010   19.166244    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820783    5.550070   21.795863    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512994    3.700742   20.442423    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.510120    3.694878   23.046081    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.798063    5.552972   24.395026    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.927560    1.783805   26.386066    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.250776    3.651397    8.005066    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.475239    5.579255   26.384348    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.629129   -0.140139    8.013417    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.247726   -0.034176    8.008107    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.859214    5.475243   26.383174    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.867632    3.754863    8.011385    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.310718    1.785038   26.389740    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.543104    1.862523   26.384198    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.633799    3.568589    8.004401    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.867682    0.047632    8.007800    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.239845    5.476250   26.381723    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:02:27 -5887.717568  -3.35
iter:   2 22:03:54 -5888.268667  -2.86  -2.41
iter:   3 22:05:26 -5887.433843  -3.48  -2.39
iter:   4 22:07:01 -5887.413035  -4.73  -2.97
iter:   5 22:08:33 -5887.403534c -5.68  -3.13
iter:   6 22:10:08 -5887.382512c -4.77  -3.19
iter:   7 22:11:41 -5887.375251c -5.42  -3.31
iter:   8 22:13:08 -5887.370872c -5.31  -3.55
iter:   9 22:14:40 -5887.370787c -6.34  -3.68
iter:  10 22:16:07 -5887.373049c -6.45  -3.91
iter:  11 22:17:46 -5887.372192c -7.26  -4.00c
iter:  12 22:19:14 -5887.374189c -6.29  -4.12c
iter:  13 22:20:46 -5887.372892c -6.57  -3.94
iter:  14 22:22:14 -5887.372497c -7.23  -3.99
iter:  15 22:23:55 -5887.372603c -7.28  -4.25c
iter:  16 22:25:24 -5887.372384c -7.51c -4.69c

Converged after 16 iterations.

Dipole moment: (-95.557631, 9.631641, 0.003131) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +619.708562
Potential:     -664.709538
External:        +0.000000
XC:            -5841.137118
Entropy (-ST):   -0.865255
Local:           -0.801662
--------------------------
Free energy:   -5887.805011
Extrapolated:  -5887.372384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.08014    0.48290
  0   437      1.10660    0.39265
  0   438      1.23892    0.12216
  0   439      1.41673    0.02174

  1   436      0.71605    1.84774
  1   437      0.76131    1.77059
  1   438      1.00048    0.82767
  1   439      1.01987    0.73542


Fermi level: 0.96566

No gap

Forces in eV/Ang:
  0 Cu   -0.00808   -0.00131   -0.01564
  1 Cu    0.00336   -0.00706   -0.01341
  2 Cu    0.00618   -0.00396   -0.00725
  3 Cu   -0.01277    0.00089   -0.01116
  4 Cu    0.00865    0.00011   -0.02622
  5 Cu    0.00551    0.00381   -0.00822
  6 Cu    0.00712   -0.00252   -0.01747
  7 Cu    0.01804   -0.00066   -0.01874
  8 Cu   -0.00237   -0.00232   -0.01350
  9 Cu    0.00142    0.00025   -0.00708
 10 Cu   -0.00135   -0.00100   -0.00248
 11 Cu    0.00089    0.00042   -0.02036
 12 Cu    0.00068    0.00015    0.00593
 13 Cu    0.00082   -0.00166    0.02379
 14 Cu    0.00070    0.00037    0.01953
 15 Cu   -0.00269   -0.00178    0.00039
 16 Cu    0.00003    0.00545    0.00791
 17 Cu    0.00179    0.00021    0.03076
 18 Cu   -0.00351   -0.00041    0.04011
 19 Cu    0.00311   -0.00327    0.01708
 20 Cu   -0.00129   -0.00839    0.01246
 21 Cu    0.00123    0.00057    0.01059
 22 Cu   -0.02468    0.00156   -0.00269
 23 Cu    0.00225   -0.00145    0.00918
 24 Cu   -0.01950   -0.00254    0.00483
 25 Cu    0.00265    0.00705   -0.01239
 26 Cu    0.00736    0.00127   -0.01043
 27 Cu   -0.01076   -0.00058    0.02307
 28 Cu    0.00999   -0.00055   -0.00574
 29 Cu    0.00606   -0.00423   -0.00818
 30 Cu    0.00658    0.00162   -0.01686
 31 Cu    0.01390   -0.00018   -0.02640
 32 Cu    0.00065    0.00134   -0.01991
 33 Cu   -0.00290   -0.00080   -0.00755
 34 Cu    0.00279    0.00028   -0.00026
 35 Cu   -0.00185   -0.00119   -0.01005
 36 Cu    0.00062   -0.00087    0.00424
 37 Cu    0.00267    0.00077    0.01086
 38 Cu   -0.00420   -0.00142    0.01061
 39 Cu    0.00056    0.00111   -0.00088
 40 Cu    0.00028   -0.00624    0.00766
 41 Cu    0.00651   -0.00093    0.01848
 42 Cu   -0.00696   -0.00116    0.01281
 43 Cu    0.00342    0.00239    0.01335
 44 Cu   -0.00161    0.00687    0.00863
 45 Cu    0.00901   -0.00216    0.00832
 46 Cu    0.02097   -0.00461    0.01339
 47 Cu    0.00304   -0.00018    0.00743
 48 Cu    0.00471   -0.00962   -0.00545
 49 Cu   -0.01256    0.00163   -0.01486
 50 Cu    0.00550   -0.00129   -0.01718
 51 Cu   -0.00105   -0.00093   -0.01479
 52 Cu    0.00009   -0.00076   -0.00529
 53 Cu    0.00338    0.00024   -0.01139
 54 Cu    0.00230   -0.00094    0.00612
 55 Cu   -0.00114    0.00001    0.00821
 56 Cu    0.00089    0.00047    0.00295
 57 Cu   -0.00411   -0.00153    0.01771
 58 Cu    0.00227   -0.00895    0.00664
 59 Cu   -0.01239    0.00177   -0.03002
 60 Cu    0.00462    0.00750   -0.00757
 61 Cu    0.00274   -0.00279   -0.01639
 62 Cu    0.00614   -0.00202   -0.03662
 63 Cu   -0.00097   -0.00013   -0.01879
 64 Cu    0.00023    0.00026   -0.00728
 65 Cu    0.00309   -0.00062   -0.01984
 66 Cu   -0.00088    0.00020    0.00767
 67 Cu    0.00173   -0.00114    0.02322
 68 Cu   -0.00241   -0.00178    0.03286
 69 Cu   -0.00484    0.00050    0.01780
 70 Cu    0.00170    0.00649    0.00772
 71 Cu    0.01104   -0.00302    0.01437
 72 Cl   -0.00563   -0.01424   -0.00838
 73 Cl   -0.00153    0.01126    0.01347
 74 Cl    0.00742    0.02371   -0.01144
 75 Cl    0.00257   -0.03542    0.01794
 76 Cl   -0.00377   -0.00139    0.01299
 77 Cl    0.00150   -0.00670   -0.01010
 78 Cl   -0.01712    0.04501    0.00907
 79 Cl   -0.00513   -0.01367   -0.01746
 80 Cl   -0.01578    0.03863   -0.00810
 81 Cl   -0.01202   -0.04175    0.02659
 82 Cl   -0.02393    0.04972    0.01826
 83 Cl    0.01527   -0.00603   -0.00853

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    Cu    Cu  |  
 | Cl |  Cl  Cu Cl Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |  Cu  CuCu    Cu  |  
 |    |                  |  
 |Cu  Cu    Cu     Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  Cu    CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCuCuCCCu  CCuCu    |  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cl    Cl   |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.929474   -0.003421    9.986766    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610086    1.851557   11.337836    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.225460    1.847316   11.343670    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.311354   -0.002788    9.992355    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.286637   -0.001857   12.590448    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204041    1.848679   13.946226    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586703    1.851880   13.945894    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.899931    0.000338   12.591598    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893169    0.000133   15.224415    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586071    1.851166   16.555104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202900    1.850268   16.553367    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278299    0.000025   15.226135    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277590    0.000878   17.839130    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202950    1.851145   19.164967    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587142    1.850737   19.168389    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894990   -0.000419   17.838446    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894821   -0.002368   20.445419    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585058    1.850596   21.800975    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.200584    1.849390   21.796057    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277125    0.001625   20.447411    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277555    0.000977   23.054268    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.218517    1.848779   24.402472    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.602840    1.845956   24.405780    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892786   -0.003210   23.047437    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.930966    3.698405    9.985819    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.610374    5.546698   11.336885    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224829    5.548911   11.344293    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.313003    3.698328    9.989752    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.286985    3.699586   12.588212    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203716    5.553089   13.947126    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586998    5.550425   13.945578    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.904188    3.701256   12.591078    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895012    3.700473   15.225156    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586337    5.551120   16.555849    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202913    5.552360   16.555117    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277897    3.701266   15.221637    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277605    3.700782   17.837429    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204882    5.551656   19.169697    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584531    5.551535   19.170146    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895054    3.701963   17.839021    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894622    3.703703   20.446136    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582295    5.551644   21.802134    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207510    5.549669   21.803147    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277075    3.699747   20.448178    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277651    3.695856   23.056416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.183874    5.550244   24.404360    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.565437    5.551444   24.406168    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.892319    3.700019   23.049008    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.840573    1.849153   11.336203    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.546381   -0.002818    9.985072    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524191   -0.003243   12.589136    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822562    1.849853   13.945026    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820579    1.851467   16.556441    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512872    0.000509   15.222263    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511973    0.001043   17.836905    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820341    1.850883   19.171926    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.817703    1.848881   21.804782    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512444    0.000080   20.446540    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.507909   -0.000238   23.054875    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.836269    1.847395   24.402026    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.840622    5.544054   11.336133    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.546817    3.701294    9.989139    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.520996    3.698486   12.595411    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822470    5.550822   13.944786    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820440    5.551502   16.553626    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511377    3.701283   15.225672    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511868    3.700966   17.838012    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820513    5.551806   19.165637    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820654    5.549972   21.800890    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512749    3.700525   20.446792    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.508417    3.694636   23.055394    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.800332    5.551666   24.400894    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.922748    1.781660   26.380490    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.243769    3.652963    8.011095    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.479095    5.581545   26.385994    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.625309   -0.144210    8.012272    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.244358   -0.033028    8.007535    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.861443    5.473241   26.384092    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.864746    3.760966    8.010066    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.309233    1.782674   26.391712    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.540858    1.874879   26.386635    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.630113    3.555671    8.004206    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.863623    0.062895    8.006616    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.241448    5.474434   26.383111    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:27:54 -5888.421404  -2.97
iter:   2 22:29:23 -5889.467495  -2.43  -2.19
iter:   3 22:30:55 -5887.470063  -3.07  -2.17
iter:   4 22:32:33 -5887.455843  -4.38  -2.89
iter:   5 22:34:02 -5887.433819c -5.19  -2.92
iter:   6 22:35:30 -5887.378233c -4.42  -3.01
iter:   7 22:37:11 -5887.377900c -5.19  -3.42
iter:   8 22:38:37 -5887.379490c -5.21  -3.46
iter:   9 22:40:04 -5887.377377c -5.83  -3.64
iter:  10 22:41:30 -5887.379510c -6.52  -3.70
iter:  11 22:43:00 -5887.377951c -6.82  -3.84
iter:  12 22:44:25 -5887.377812c -6.81  -3.92
iter:  13 22:46:02 -5887.376941c -6.31  -3.90
iter:  14 22:47:29 -5887.378673c -6.68  -4.07c
iter:  15 22:48:56 -5887.377801c -6.55  -3.97
iter:  16 22:50:38 -5887.376887c -7.02  -4.21c
iter:  17 22:52:06 -5887.377224c -8.26c -4.47c

Converged after 17 iterations.

Dipole moment: (-95.668840, 8.677513, 0.003545) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +619.347071
Potential:     -664.422044
External:        +0.000000
XC:            -5841.066092
Entropy (-ST):   -0.864264
Local:           -0.804027
--------------------------
Free energy:   -5887.809356
Extrapolated:  -5887.377224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.08536    0.47012
  0   437      1.10793    0.39385
  0   438      1.24015    0.12270
  0   439      1.41778    0.02188

  1   436      0.72023    1.84422
  1   437      0.76274    1.77114
  1   438      1.00209    0.82809
  1   439      1.02163    0.73517


Fermi level: 0.96737

No gap

Forces in eV/Ang:
  0 Cu   -0.00755    0.00051    0.01646
  1 Cu   -0.01000   -0.01309    0.01855
  2 Cu   -0.00006   -0.00403   -0.00333
  3 Cu   -0.00537    0.00049   -0.01057
  4 Cu    0.01072    0.00088   -0.02848
  5 Cu    0.00735    0.00335   -0.01234
  6 Cu    0.00683   -0.00550   -0.01547
  7 Cu    0.02499   -0.00003   -0.03227
  8 Cu    0.00630   -0.00317   -0.02498
  9 Cu    0.00081   -0.00129   -0.00019
 10 Cu    0.00078   -0.00060    0.00208
 11 Cu   -0.00125    0.00081   -0.03598
 12 Cu    0.00168   -0.00142   -0.00361
 13 Cu    0.00129   -0.00197    0.03869
 14 Cu   -0.00154    0.00056    0.02835
 15 Cu   -0.00232   -0.00089   -0.00339
 16 Cu    0.00032    0.00653    0.01160
 17 Cu    0.00079    0.00110    0.02469
 18 Cu   -0.00064   -0.00172    0.03938
 19 Cu    0.00097   -0.00577    0.01197
 20 Cu   -0.00796   -0.01487   -0.01965
 21 Cu   -0.00906    0.00032   -0.00716
 22 Cu   -0.02193    0.00183   -0.01402
 23 Cu    0.00261    0.00144    0.00358
 24 Cu   -0.02049   -0.00080    0.01190
 25 Cu   -0.01110    0.01454    0.02165
 26 Cu    0.00145    0.00104   -0.00358
 27 Cu    0.00592   -0.00159   -0.03093
 28 Cu    0.00894   -0.00107   -0.01274
 29 Cu    0.00778   -0.00407   -0.01101
 30 Cu    0.00646    0.00464   -0.01315
 31 Cu    0.01117   -0.00040   -0.02167
 32 Cu    0.00142    0.00223   -0.03042
 33 Cu   -0.00197   -0.00009   -0.00353
 34 Cu    0.00285   -0.00054   -0.00065
 35 Cu   -0.00102   -0.00161   -0.01632
 36 Cu    0.00153    0.00023    0.00355
 37 Cu   -0.00516    0.00140    0.01978
 38 Cu    0.00511   -0.00132    0.01852
 39 Cu   -0.00115   -0.00029   -0.00554
 40 Cu    0.00024   -0.00721    0.01132
 41 Cu    0.01581   -0.00216    0.02857
 42 Cu   -0.01816   -0.00106    0.02125
 43 Cu    0.00130    0.00526    0.01014
 44 Cu   -0.00838    0.01355   -0.02426
 45 Cu    0.00632   -0.00041   -0.00697
 46 Cu    0.01897   -0.00171   -0.01941
 47 Cu    0.00349   -0.00244    0.00177
 48 Cu    0.00657   -0.01657    0.02859
 49 Cu   -0.00916    0.00199    0.01823
 50 Cu   -0.00612   -0.00045   -0.02689
 51 Cu    0.00208   -0.00121   -0.01068
 52 Cu   -0.00139   -0.00266   -0.00932
 53 Cu   -0.00157    0.00022   -0.01897
 54 Cu    0.00084   -0.00267    0.00100
 55 Cu    0.00009    0.00001    0.01378
 56 Cu    0.00238    0.00010    0.01016
 57 Cu   -0.00260   -0.00161    0.01267
 58 Cu    0.01050   -0.01564   -0.02655
 59 Cu   -0.00566    0.00014    0.03936
 60 Cu    0.00718    0.01388    0.02821
 61 Cu   -0.01342   -0.00168    0.00599
 62 Cu    0.00583   -0.00427   -0.03833
 63 Cu    0.00228    0.00010   -0.01209
 64 Cu   -0.00076    0.00173    0.00037
 65 Cu    0.00308   -0.00017   -0.03147
 66 Cu   -0.00013    0.00165   -0.00084
 67 Cu   -0.00006   -0.00086    0.04003
 68 Cu   -0.00164   -0.00209    0.03358
 69 Cu   -0.00303    0.00100    0.01395
 70 Cu    0.00978    0.01231   -0.02568
 71 Cu    0.00696   -0.00082   -0.00457
 72 Cl    0.01461   -0.01731    0.02470
 73 Cl    0.02352    0.01208   -0.02053
 74 Cl   -0.00809    0.03286    0.00824
 75 Cl   -0.00643   -0.04731    0.00045
 76 Cl   -0.00587   -0.00266   -0.02393
 77 Cl    0.01232   -0.00890    0.01695
 78 Cl    0.00108    0.05444    0.00846
 79 Cl   -0.04823   -0.01462   -0.03461
 80 Cl    0.01136    0.03546   -0.02274
 81 Cl   -0.04079   -0.04001    0.04127
 82 Cl   -0.00646    0.04958   -0.00233
 83 Cl    0.02246   -0.00868    0.02035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 | Cl |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |  Cu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  Cu    Cu     Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |Cu  |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu  CCCu  CCuCu    |  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cl    Cl   |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.929610   -0.003375    9.980981    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.613183    1.850335   11.333734    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.228767    1.845526   11.342341    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.310976   -0.002269    9.986766    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.289570   -0.002319   12.584252    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.205156    1.848231   13.945043    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.587661    1.851647   13.942071    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.902947   -0.000144   12.586940    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892727   -0.000351   15.222578    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586146    1.851333   16.553894    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202798    1.849838   16.552990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278439    0.000013   15.223077    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277663    0.001055   17.840053    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202977    1.850761   19.167392    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587351    1.850707   19.170459    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894543   -0.000982   17.838348    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894811   -0.002807   20.446604    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585321    1.850177   21.805033    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.199662    1.848858   21.800520    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277105    0.001341   20.451328    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277422   -0.000532   23.059685    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.217775    1.849298   24.404701    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.600504    1.846430   24.406360    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892996   -0.004797   23.050211    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.930461    3.696870    9.985763    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.613333    5.547718   11.331330    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.228177    5.550017   11.341098    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.313692    3.697594    9.988032    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.289839    3.699701   12.584553    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204870    5.553302   13.945935    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587933    5.550431   13.941714    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.907699    3.701616   12.587465    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895296    3.700727   15.222862    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585790    5.550829   16.554682    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203411    5.552686   16.555145    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277675    3.701114   15.218989    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277642    3.700472   17.837933    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.205480    5.551815   19.171364    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.583750    5.551282   19.171639    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895097    3.702391   17.838855    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894578    3.703831   20.447182    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582155    5.551775   21.806923    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207423    5.549587   21.807152    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277127    3.699691   20.451356    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277698    3.696806   23.060079    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.185165    5.549181   24.409623    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.568169    5.549917   24.412048    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.892420    3.701099   23.050388    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.843370    1.847586   11.332903    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.545546   -0.002212    9.978937    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.527171   -0.004040   12.584182    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.823331    1.849552   13.941824    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820676    1.851435   16.555737    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513662    0.000508   15.220647    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.512482    0.001040   17.837752    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820275    1.850785   19.174486    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.817459    1.848434   21.807882    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512301   -0.000231   20.450183    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.507952   -0.001772   23.059431    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.834904    1.847993   24.403136    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.843510    5.544891   11.331000    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.547629    3.700029    9.986172    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.523368    3.698418   12.590946    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823262    5.550752   13.940768    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820547    5.551468   16.552458    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511792    3.701217   15.223782    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511911    3.700864   17.839274    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820794    5.551637   19.168955    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820551    5.549810   21.807756    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512564    3.700427   20.450434    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.508434    3.695389   23.058801    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.802057    5.550395   24.406631    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.920003    1.778137   26.380735    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.239391    3.655255    8.011746    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.482369    5.586066   26.390858    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.620167   -0.151699    8.009106    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.239054   -0.032063    8.001722    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.865386    5.470407   26.389320    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.858839    3.770740    8.008373    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.303951    1.779356   26.390115    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.537329    1.890038   26.387471    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.622553    3.539492    8.008245    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.857296    0.082276    8.002741    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.246555    5.471725   26.389133    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:54:27 -5887.999001  -3.12
iter:   2 22:56:07 -5888.683458  -2.64  -2.31
iter:   3 22:57:36 -5887.456660  -3.37  -2.30
iter:   4 22:59:13 -5887.448175  -4.89  -2.98
iter:   5 23:00:42 -5887.440737c -4.85  -3.01
iter:   6 23:02:14 -5887.387455c -4.57  -3.03
iter:   7 23:03:42 -5887.384032c -5.37  -3.53
iter:   8 23:05:17 -5887.384922c -5.66  -3.66
iter:   9 23:06:46 -5887.383990c -6.25  -3.73
iter:  10 23:08:18 -5887.385154c -6.81  -4.00
iter:  11 23:09:47 -5887.384602c -7.13  -3.97
iter:  12 23:11:17 -5887.385310c -6.71  -4.07c
iter:  13 23:12:51 -5887.384496c -6.30  -3.87
iter:  14 23:14:21 -5887.384444c -7.12  -3.86
iter:  15 23:15:51 -5887.384291c -6.90  -4.39c
iter:  16 23:17:22 -5887.384112c -7.63c -4.67c

Converged after 16 iterations.

Dipole moment: (-95.868124, 7.741573, 0.002504) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +618.933072
Potential:     -664.101360
External:        +0.000000
XC:            -5840.964652
Entropy (-ST):   -0.862669
Local:           -0.819838
--------------------------
Free energy:   -5887.815447
Extrapolated:  -5887.384112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.08919    0.45751
  0   437      1.10817    0.39399
  0   438      1.24024    0.12292
  0   439      1.41636    0.02226

  1   436      0.72291    1.84074
  1   437      0.76303    1.77113
  1   438      1.00194    0.83023
  1   439      1.02144    0.73737


Fermi level: 0.96765

No gap

Forces in eV/Ang:
  0 Cu   -0.00645    0.00025    0.01892
  1 Cu   -0.01358   -0.00925    0.02607
  2 Cu   -0.00590    0.00104   -0.00671
  3 Cu   -0.00747   -0.00040   -0.01248
  4 Cu    0.00921    0.00095   -0.01412
  5 Cu    0.00730    0.00256   -0.01494
  6 Cu    0.00940   -0.00549   -0.01141
  7 Cu    0.02194    0.00033   -0.02107
  8 Cu    0.00869   -0.00173   -0.02653
  9 Cu    0.00034   -0.00202    0.00095
 10 Cu    0.00132    0.00129    0.00512
 11 Cu   -0.00006    0.00027   -0.03330
 12 Cu    0.00066   -0.00213   -0.00414
 13 Cu    0.00187   -0.00089    0.03538
 14 Cu   -0.00337   -0.00023    0.02610
 15 Cu   -0.00092    0.00173   -0.00057
 16 Cu   -0.00116    0.00530    0.01642
 17 Cu   -0.00375    0.00065    0.01569
 18 Cu    0.00544   -0.00211    0.03135
 19 Cu    0.00197   -0.00620    0.00913
 20 Cu   -0.00695   -0.00981   -0.02505
 21 Cu   -0.01415   -0.00089   -0.00804
 22 Cu   -0.01063    0.00161   -0.00733
 23 Cu    0.00208    0.00543    0.00634
 24 Cu   -0.01009    0.00100    0.00666
 25 Cu   -0.01446    0.01090    0.03005
 26 Cu   -0.00440   -0.00314   -0.00406
 27 Cu   -0.00734    0.00021   -0.02418
 28 Cu    0.00692   -0.00124   -0.01281
 29 Cu    0.00887   -0.00368   -0.01578
 30 Cu    0.00791    0.00478   -0.01011
 31 Cu    0.00452   -0.00010   -0.01479
 32 Cu    0.00072    0.00041   -0.02819
 33 Cu   -0.00136    0.00029   -0.00330
 34 Cu    0.00173   -0.00256   -0.00161
 35 Cu    0.00220   -0.00136   -0.01417
 36 Cu   -0.00011    0.00066    0.00437
 37 Cu   -0.00666    0.00035    0.02162
 38 Cu    0.00760   -0.00059    0.02104
 39 Cu   -0.00051   -0.00322   -0.00334
 40 Cu    0.00006   -0.00625    0.01485
 41 Cu    0.01535   -0.00144    0.01588
 42 Cu   -0.01771   -0.00089    0.01175
 43 Cu    0.00180    0.00558    0.00886
 44 Cu   -0.00745    0.00928   -0.02705
 45 Cu    0.00912    0.00087   -0.00839
 46 Cu    0.01327   -0.00072   -0.02091
 47 Cu    0.00307   -0.00574    0.00626
 48 Cu    0.00373   -0.00930    0.02968
 49 Cu   -0.00901    0.00124    0.02088
 50 Cu   -0.00657   -0.00080   -0.01314
 51 Cu    0.00301   -0.00204   -0.00883
 52 Cu   -0.00111   -0.00225   -0.00683
 53 Cu   -0.00253   -0.00015   -0.02072
 54 Cu    0.00030   -0.00228    0.00371
 55 Cu    0.00075   -0.00028    0.01127
 56 Cu    0.00335   -0.00080    0.01152
 57 Cu   -0.00231   -0.00252    0.00983
 58 Cu    0.00984   -0.00909   -0.02746
 59 Cu   -0.01121   -0.00078    0.03382
 60 Cu    0.00417    0.00670    0.03105
 61 Cu   -0.01511   -0.00066    0.01229
 62 Cu    0.00865   -0.00442   -0.03070
 63 Cu    0.00334    0.00080   -0.00728
 64 Cu    0.00009    0.00116    0.00530
 65 Cu    0.00319   -0.00001   -0.02965
 66 Cu    0.00075    0.00106   -0.00120
 67 Cu   -0.00133   -0.00050    0.03687
 68 Cu   -0.00144   -0.00171    0.01565
 69 Cu   -0.00349    0.00171    0.01011
 70 Cu    0.00899    0.00652   -0.02614
 71 Cu    0.00909    0.00032    0.00349
 72 Cl   -0.00012   -0.01911    0.01391
 73 Cl    0.00090    0.01151   -0.02182
 74 Cl    0.00275    0.04244    0.00697
 75 Cl   -0.00945   -0.05980   -0.00917
 76 Cl   -0.00330   -0.00231   -0.02301
 77 Cl    0.01217   -0.01066    0.01734
 78 Cl    0.01731    0.06691   -0.00331
 79 Cl   -0.02589   -0.01755   -0.00882
 80 Cl    0.01002    0.03403   -0.00787
 81 Cl   -0.01140   -0.04537    0.00610
 82 Cl    0.01603    0.05117   -0.00820
 83 Cl    0.00362   -0.00961    0.01097

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 | Cl |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu          |  
 |    |                  |  
 |  CuCu  CCuCu CCuCu    |  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cu    Cl   |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.930139   -0.003195    9.958529    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.625205    1.845590   11.317817    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.241603    1.838580   11.337186    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.309508   -0.000258    9.965074    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.300955   -0.004113   12.560202    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209487    1.846493   13.940455    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591383    1.850742   13.927234    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.914652   -0.002016   12.568864    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.891010   -0.002232   15.215449    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586433    1.851979   16.549196    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202401    1.848169   16.551527    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278981   -0.000033   15.211207    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277947    0.001738   17.843637    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203084    1.849274   19.176803    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.588159    1.850592   19.178490    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.892808   -0.003168   17.837967    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894773   -0.004513   20.451204    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586340    1.848553   21.820780    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196084    1.846794   21.817838    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277031    0.000240   20.466530    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276909   -0.006390   23.080707    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.214896    1.851309   24.413350    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.591438    1.848272   24.408612    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893811   -0.010959   23.060977    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.928497    3.690910    9.985544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.624820    5.551676   11.309773    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.241168    5.554308   11.328699    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.316370    3.694743    9.981354    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.300912    3.700146   12.570353    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209351    5.554129   13.941313    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.591564    5.550454   13.926719    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.921324    3.703015   12.573439    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.896397    3.701710   15.213958    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.583666    5.549699   16.550152    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205344    5.553952   16.555254    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276813    3.700524   15.208715    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277785    3.699269   17.839889    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.207798    5.552433   19.177835    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.580716    5.550298   19.177435    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895265    3.704049   17.838213    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894405    3.704325   20.451243    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581614    5.552287   21.825511    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207087    5.549267   21.822695    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277328    3.699473   20.463688    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277880    3.700490   23.074295    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.190177    5.545055   24.430053    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.578771    5.543989   24.434869    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.892810    3.705288   23.055747    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.854226    1.841505   11.320097    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.542302    0.000142    9.955125    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.538736   -0.007133   12.564956    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.826315    1.848383   13.929396    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821050    1.851310   16.553004    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.516731    0.000504   15.214372    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.514456    0.001030   17.841038    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820022    1.850402   19.184420    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.816510    1.846700   21.819911    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511748   -0.001441   20.464325    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.508121   -0.007725   23.077113    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.829604    1.850314   24.407444    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.854722    5.548141   11.311078    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.550780    3.695121    9.974654    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.532573    3.698154   12.573617    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.826335    5.550479   13.925172    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820963    5.551336   16.547921    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513404    3.700962   15.216445    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512078    3.700469   17.844172    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821888    5.550982   19.181830    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820152    5.549182   21.834404    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511843    3.700045   20.464572    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.508499    3.698311   23.072026    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.808755    5.545462   24.428899    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.909351    1.764465   26.381689    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.222397    3.664154    8.014271    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.495075    5.603610   26.409732    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.600214   -0.180766    7.996816    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.218471   -0.028316    7.979162    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.880689    5.459407   26.409612    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.835914    3.808673    8.001804    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.283448    1.766479   26.383917    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.523630    1.948870   26.390714    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.593210    3.476698    8.023920    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.832738    0.157494    7.987701    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.266376    5.461211   26.412508    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:19:43 -5897.732814  -1.93
iter:   2 23:21:13 -5903.829521  -1.52  -1.77
iter:   3 23:22:40 -5888.168479  -2.29  -1.73
iter:   4 23:24:14 -5888.168655  -3.23  -2.40
iter:   5 23:25:42 -5887.620811  -3.96  -2.41
iter:   6 23:27:11 -5887.516009  -3.92  -2.66
iter:   7 23:28:38 -5887.417260c -4.42  -2.79
iter:   8 23:30:08 -5887.417259c -4.90  -3.06
iter:   9 23:31:38 -5887.397550c -4.82  -3.16
iter:  10 23:33:08 -5887.407192c -5.25  -3.22
iter:  11 23:34:50 -5887.401808c -5.50  -3.23
iter:  12 23:36:20 -5887.403348c -5.51  -3.44
iter:  13 23:38:10 -5887.404317c -5.52  -3.35
iter:  14 23:40:00 -5887.402478c -6.12  -3.49
iter:  15 23:41:27 -5887.402151c -6.73  -3.49
iter:  16 23:43:00 -5887.398853c -5.75  -3.60
iter:  17 23:44:28 -5887.401499c -6.31  -3.75
iter:  18 23:46:01 -5887.400338c -6.53  -4.04c
iter:  19 23:47:43 -5887.400025c -7.39  -4.24c
iter:  20 23:49:38 -5887.399852c -7.31  -4.38c
iter:  21 23:51:09 -5887.399965c -7.80c -4.49c

Converged after 21 iterations.

Dipole moment: (-96.444075, 5.053278, 0.006412) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +617.414905
Potential:     -663.021168
External:        +0.000000
XC:            -5840.532954
Entropy (-ST):   -0.854952
Local:           -0.833273
--------------------------
Free energy:   -5887.827441
Extrapolated:  -5887.399965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.10400    0.40994
  0   437      1.10915    0.39343
  0   438      1.24039    0.12368
  0   439      1.41091    0.02367

  1   436      0.73315    1.82635
  1   437      0.76409    1.77060
  1   438      1.00117    0.83785
  1   439      1.02035    0.74617


Fermi level: 0.96845

No gap

Forces in eV/Ang:
  0 Cu   -0.00423   -0.00047    0.03589
  1 Cu   -0.03016    0.00034    0.04230
  2 Cu   -0.02926    0.01977   -0.03137
  3 Cu   -0.01631   -0.00046   -0.01814
  4 Cu    0.00294    0.00131    0.04118
  5 Cu    0.00774    0.00096   -0.02388
  6 Cu    0.01524   -0.00567    0.00550
  7 Cu    0.00996    0.00189    0.01796
  8 Cu    0.02080    0.00248   -0.02339
  9 Cu   -0.00184   -0.00499    0.00325
 10 Cu    0.00439    0.00731    0.01231
 11 Cu    0.00397   -0.00166   -0.01558
 12 Cu   -0.00209   -0.00509   -0.01476
 13 Cu    0.00355    0.00235    0.01383
 14 Cu   -0.01006   -0.00281    0.00592
 15 Cu    0.00580    0.01008    0.00282
 16 Cu   -0.00518    0.00263    0.02776
 17 Cu   -0.01520    0.00084   -0.02311
 18 Cu    0.02497   -0.00292   -0.00468
 19 Cu    0.00268   -0.00741   -0.00927
 20 Cu   -0.00341    0.00357   -0.04286
 21 Cu   -0.03131   -0.00412   -0.01507
 22 Cu    0.02690    0.00040    0.01604
 23 Cu   -0.00013    0.02130    0.02110
 24 Cu    0.02059    0.00656   -0.01754
 25 Cu   -0.03038    0.00346    0.05244
 26 Cu   -0.02768   -0.01700   -0.01706
 27 Cu   -0.05232    0.00860   -0.00877
 28 Cu   -0.00180   -0.00227   -0.00596
 29 Cu    0.01277   -0.00346   -0.03144
 30 Cu    0.01028    0.00551    0.00395
 31 Cu   -0.01849   -0.00014    0.01511
 32 Cu   -0.00121   -0.00513   -0.01265
 33 Cu    0.00423    0.00182   -0.00408
 34 Cu   -0.00430   -0.00911   -0.00912
 35 Cu    0.01458   -0.00055    0.00022
 36 Cu   -0.00451    0.00248    0.00135
 37 Cu   -0.01551   -0.00272    0.01485
 38 Cu    0.02108    0.00183    0.01598
 39 Cu    0.00058   -0.01262   -0.00161
 40 Cu   -0.00005   -0.00439    0.02279
 41 Cu    0.01322   -0.00018   -0.02897
 42 Cu   -0.01598   -0.00086   -0.02166
 43 Cu    0.00086    0.00653   -0.00200
 44 Cu   -0.00460   -0.00023   -0.03563
 45 Cu    0.01706    0.00516   -0.02352
 46 Cu   -0.00731    0.00300   -0.04027
 47 Cu    0.00159   -0.01817    0.02742
 48 Cu   -0.01127    0.00975    0.02487
 49 Cu   -0.00684   -0.00052    0.03947
 50 Cu   -0.01117   -0.00073    0.03484
 51 Cu    0.00773   -0.00344   -0.00018
 52 Cu   -0.00076   -0.00153   -0.00339
 53 Cu   -0.00838   -0.00155   -0.01749
 54 Cu   -0.00441   -0.00165    0.00509
 55 Cu    0.00356   -0.00127   -0.00813
 56 Cu    0.00661   -0.00274    0.00984
 57 Cu    0.00021   -0.00458   -0.00755
 58 Cu    0.00696    0.00843   -0.03143
 59 Cu   -0.02828   -0.00249    0.03002
 60 Cu   -0.01073   -0.01376    0.03529
 61 Cu   -0.02685    0.00313    0.04009
 62 Cu    0.01419   -0.00593    0.00237
 63 Cu    0.00940    0.00233    0.01363
 64 Cu    0.00187   -0.00027    0.02059
 65 Cu    0.00275    0.00058   -0.01747
 66 Cu    0.00350   -0.00032   -0.01127
 67 Cu   -0.00715    0.00094    0.01329
 68 Cu   -0.00031   -0.00123   -0.05346
 69 Cu   -0.00285    0.00340   -0.00981
 70 Cu    0.00586   -0.00932   -0.02604
 71 Cu    0.01380    0.00409    0.02014
 72 Cl   -0.03096   -0.03319    0.02111
 73 Cl   -0.04718    0.01430   -0.03867
 74 Cl    0.03363    0.08161   -0.00548
 75 Cl   -0.02734   -0.10587   -0.00020
 76 Cl    0.01112   -0.00784   -0.01494
 77 Cl    0.01706   -0.01715    0.02081
 78 Cl    0.05567    0.11893   -0.01647
 79 Cl    0.03287   -0.03345    0.02691
 80 Cl   -0.00197    0.03190    0.01266
 81 Cl    0.06564   -0.05591   -0.03101
 82 Cl    0.07514    0.04876    0.01360
 83 Cl   -0.04761   -0.01343   -0.00803

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 | Cl |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |      Cu          |  
 |    |                  |  
 |  CuCu  CCuCu CCuCu    |  
 |    |                  |  
 |    |                  |  
 |Cu  |Cl     Cu    Cl   |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.929105   -0.003204    9.954152    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.625958    1.843189   11.316747    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.243018    1.837991   11.331580    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.306776    0.000451    9.954641    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.305923   -0.004525   12.554097    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.212282    1.846341   13.935789    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.594736    1.849525   13.921710    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.921334   -0.002475   12.562496    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892768   -0.002840   15.209132    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586483    1.851585   16.547676    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202694    1.848296   16.552269    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.279551   -0.000175   15.203329    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277962    0.001336   17.843337    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203541    1.848863   19.183956    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587419    1.850292   19.183714    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.892613   -0.002954   17.837969    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894256   -0.004252   20.456203    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585274    1.848140   21.825863    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.197211    1.845711   21.826071    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277396   -0.001229   20.471593    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276114   -0.009040   23.083222    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.210147    1.851579   24.415576    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.589252    1.849068   24.410567    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894159   -0.010923   23.067379    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.928324    3.689442    9.984499    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.625332    5.554240   11.308028    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.242909    5.554056   11.322023    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.311912    3.694538    9.977459    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.305252    3.699975   12.564327    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.212761    5.553666   13.935944    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.594344    5.551291   13.921124    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.925054    3.703445   12.568232    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.896796    3.701668   15.207660    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.583205    5.549522   16.547778    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205810    5.553429   16.554279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277869    3.700162   15.204086    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277492    3.699150   17.841016    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.206845    5.552456   19.182696    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.581936    5.550057   19.182129    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895374    3.703322   17.837547    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894379    3.703416   20.455535    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583698    5.552319   21.830806    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204269    5.548977   21.827210    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277627    3.700349   20.468322    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277145    3.702631   23.074933    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.194262    5.544087   24.434887    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.583067    5.542043   24.438667    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893283    3.704808   23.060849    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.857252    1.839284   11.319103    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.539650    0.001029    9.950752    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.541399   -0.008316   12.560244    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.828199    1.847610   13.924452    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820996    1.850926   16.551032    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.516946    0.000345   15.209303    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.514762    0.000668   17.842877    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820231    1.850131   19.187994    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.817024    1.845856   21.825249    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511347   -0.002357   20.469233    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.509428   -0.010045   23.079126    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.824334    1.850915   24.412751    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.857915    5.548827   11.308687    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548366    3.693571    9.973688    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.537522    3.697196   12.565257    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.828421    5.550560   13.920380    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821226    5.551389   16.548242    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.514450    3.700925   15.210072    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512402    3.700423   17.844866    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821589    5.550793   19.190056    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819864    5.548688   21.840584    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511020    3.700230   20.469322    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.509604    3.699297   23.073156    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.813242    5.544059   24.439347    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.903532    1.755249   26.384082    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.213918    3.669492    8.011606    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.502779    5.620150   26.414664    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.591330   -0.204607    7.994378    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.212765   -0.027921    7.970444    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.887546    5.453300   26.418080    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.832952    3.837525    7.999033    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.278741    1.757630   26.382177    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.517869    1.974896   26.391585    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.588493    3.446513    8.029039    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.831072    0.191815    7.985396    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.269488    5.455690   26.419051    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:53:32 -5888.826730  -2.73
iter:   2 23:55:02 -5890.313927  -2.32  -2.17
iter:   3 23:56:30 -5887.812639  -3.07  -2.07
iter:   4 23:57:59 -5887.575240  -3.84  -2.58
iter:   5 23:59:31 -5887.491664c -4.62  -2.80
iter:   6 00:00:59 -5887.440736c -4.36  -2.97
iter:   7 00:02:25 -5887.423735c -5.25  -3.19
iter:   8 00:04:06 -5887.419920c -5.67  -3.36
iter:   9 00:05:56 -5887.412696c -5.63  -3.55
iter:  10 00:07:19 -5887.416466c -6.26  -3.65
iter:  11 00:08:47 -5887.416121c -5.80  -3.59
iter:  12 00:10:40 -5887.415196c -6.40  -3.80
iter:  13 00:12:46 -5887.416409c -5.99  -3.78
iter:  14 00:14:15 -5887.415814c -6.50  -3.79
iter:  15 00:15:41 -5887.415127c -6.75  -4.08c
iter:  16 00:17:08 -5887.415245c -7.47c -4.24c

Converged after 16 iterations.

Dipole moment: (-96.464540, 4.740987, 0.008301) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +616.291667
Potential:     -662.113446
External:        +0.000000
XC:            -5840.324630
Entropy (-ST):   -0.851166
Local:           -0.843253
--------------------------
Free energy:   -5887.840828
Extrapolated:  -5887.415245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.10581    0.39642
  0   437      1.10761    0.39074
  0   438      1.23722    0.12458
  0   439      1.40757    0.02390

  1   436      0.73399    1.82114
  1   437      0.76158    1.77083
  1   438      0.99825    0.84039
  1   439      1.01695    0.75090


Fermi level: 0.96606

No gap

Forces in eV/Ang:
  0 Cu   -0.00407   -0.00253    0.01319
  1 Cu   -0.02514    0.01230    0.02790
  2 Cu   -0.02822    0.01949   -0.01915
  3 Cu   -0.01384   -0.00152    0.01227
  4 Cu   -0.00809    0.00104    0.04292
  5 Cu    0.00720    0.00539   -0.02005
  6 Cu    0.01199    0.00016    0.01616
  7 Cu   -0.00290    0.00399    0.02580
  8 Cu    0.01860    0.00429   -0.00056
  9 Cu   -0.00101   -0.00683    0.00371
 10 Cu    0.00446    0.00577    0.00607
 11 Cu    0.00669   -0.00222    0.01353
 12 Cu   -0.00132   -0.00696   -0.00831
 13 Cu    0.00057    0.00345   -0.00506
 14 Cu   -0.00694   -0.00348   -0.01029
 15 Cu    0.00631    0.00863    0.00715
 16 Cu   -0.00310    0.00601    0.02522
 17 Cu   -0.00899    0.00156   -0.02502
 18 Cu    0.01935   -0.00151   -0.02307
 19 Cu    0.00059   -0.00138   -0.01800
 20 Cu    0.00058    0.01492   -0.02854
 21 Cu   -0.01791   -0.00553   -0.00315
 22 Cu    0.01775   -0.00024    0.01311
 23 Cu   -0.00212    0.01861    0.01466
 24 Cu    0.00718    0.00784   -0.02085
 25 Cu   -0.02459   -0.00831    0.03666
 26 Cu   -0.02730   -0.01599   -0.00612
 27 Cu   -0.04295    0.01083   -0.00495
 28 Cu   -0.00422   -0.00207    0.00385
 29 Cu    0.01008   -0.00852   -0.02847
 30 Cu    0.00950   -0.00059    0.01330
 31 Cu   -0.02089    0.00017    0.01779
 32 Cu    0.00361   -0.00741    0.00593
 33 Cu    0.00795    0.00351    0.00266
 34 Cu   -0.00536   -0.00769   -0.00765
 35 Cu    0.01381   -0.00004    0.00964
 36 Cu   -0.00205    0.00450    0.00358
 37 Cu   -0.01176   -0.00447   -0.00221
 38 Cu    0.01418    0.00165   -0.00242
 39 Cu   -0.00073   -0.01106    0.00750
 40 Cu   -0.00017   -0.00800    0.02107
 41 Cu    0.00481    0.00128   -0.03277
 42 Cu   -0.00329   -0.00068   -0.01954
 43 Cu   -0.00068    0.00008   -0.00971
 44 Cu   -0.00016   -0.01210   -0.01792
 45 Cu    0.01055    0.00621   -0.01536
 46 Cu   -0.00708    0.00346   -0.01789
 47 Cu   -0.00123   -0.01625    0.02066
 48 Cu   -0.01865    0.00869    0.01283
 49 Cu   -0.00452   -0.00179    0.01908
 50 Cu   -0.00629   -0.00085    0.03306
 51 Cu    0.01061    0.00131    0.00633
 52 Cu    0.00037   -0.00175    0.00036
 53 Cu   -0.00371   -0.00179    0.00359
 54 Cu   -0.00589   -0.00229    0.00398
 55 Cu    0.00290   -0.00156   -0.01290
 56 Cu    0.00670   -0.00256    0.00596
 57 Cu    0.00101    0.00014   -0.01142
 58 Cu    0.00247    0.01017   -0.01545
 59 Cu   -0.01953   -0.00375    0.00910
 60 Cu   -0.01915   -0.01091    0.02633
 61 Cu   -0.01610    0.00513    0.00249
 62 Cu    0.00468   -0.00445    0.02392
 63 Cu    0.01165   -0.00344    0.02051
 64 Cu    0.00121   -0.00025    0.01806
 65 Cu    0.00390    0.00042    0.00078
 66 Cu    0.00208    0.00071   -0.00621
 67 Cu   -0.00443    0.00077   -0.01644
 68 Cu   -0.00258   -0.00015   -0.05422
 69 Cu   -0.00039   -0.00214   -0.01556
 70 Cu    0.00169   -0.01026   -0.01158
 71 Cu    0.00972    0.00568   -0.01001
 72 Cl   -0.01373   -0.03342    0.02176
 73 Cl   -0.00042    0.01468   -0.03152
 74 Cl   -0.00585    0.09412    0.01211
 75 Cl    0.02137   -0.12937   -0.01969
 76 Cl    0.02017   -0.00321    0.00798
 77 Cl    0.00185   -0.02052   -0.00986
 78 Cl    0.03351    0.13686    0.00380
 79 Cl    0.02561   -0.03491    0.04072
 80 Cl   -0.01022    0.03359    0.01488
 81 Cl    0.05073   -0.07163   -0.03523
 82 Cl    0.02763    0.06594   -0.00157
 83 Cl    0.00379   -0.01903    0.00176

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 | Cl |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |  CuCu    Cu   CuCu    |  
 |    |CuCuCuCuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |      Cu          |  
 |    |                  |  
 |  CuCu  CCuCu CCuCu    |  
 |    |                  |  
 |    |                  |  
 |Cu  |Cl     Cu    Cl   |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.924969   -0.003243    9.936645    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.628968    1.833584   11.312466    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.248679    1.835638   11.309155    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.295848    0.003285    9.912910    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.325798   -0.006176   12.529678    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.223463    1.845731   13.917128    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.608150    1.844659   13.899615    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.948062   -0.004310   12.537024    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.899802   -0.005271   15.183862    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586681    1.850010   16.541597    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203864    1.848801   16.555236    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.281829   -0.000744   15.171820    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278019   -0.000272   17.842140    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205370    1.847218   19.212572    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584458    1.849088   19.204607    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.891830   -0.002098   17.837976    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892187   -0.003207   20.476199    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581007    1.846490   21.846195    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.201719    1.841376   21.859001    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278854   -0.007106   20.491843    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.272933   -0.019640   23.093283    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.191151    1.852656   24.424484    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.580508    1.852250   24.418386    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895548   -0.010779   23.092984    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.927633    3.683572    9.980320    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.627377    5.564496   11.301046    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.249876    5.553049   11.295320    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.294084    3.693716    9.961881    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.322611    3.699292   12.540223    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.226401    5.551816   13.914470    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.605466    5.554639   13.898742    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.939976    3.705162   12.547403    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.898393    3.701500   15.182468    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.581360    5.548814   16.538283    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.207676    5.551339   16.550379    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.282092    3.698715   15.185572    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276318    3.698675   17.845526    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203031    5.552546   19.202141    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586817    5.549093   19.200904    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895811    3.700410   17.834881    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894275    3.699778   20.472706    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592036    5.552448   21.851988    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.192997    5.547819   21.845268    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278823    3.703855   20.486858    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.274205    3.711193   23.077485    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.210606    5.540215   24.454224    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.600251    5.534257   24.453858    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895176    3.702886   23.081257    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.869355    1.830402   11.315127    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.529043    0.004577    9.933258    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.552049   -0.013046   12.541395    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.835734    1.844518   13.904678    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820781    1.849391   16.543145    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.517805   -0.000292   15.189024    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.515987   -0.000778   17.850235    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.821067    1.849047   19.202291    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819081    1.842480   21.846600    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.509743   -0.006019   20.488865    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.514658   -0.019327   23.087179    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.803253    1.853320   24.433976    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.870685    5.551573   11.299121    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.538711    3.687374    9.969823    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.557320    3.693364   12.531814    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.836765    5.550886   13.901213    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822278    5.551600   16.549523    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.518632    3.700773   15.184580    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513696    3.700238   17.847642    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820396    5.550038   19.222958    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.818715    5.546712   21.865305    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.507725    3.700973   20.488321    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.514025    3.703244   23.077677    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.831194    5.538447   24.481141    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.880257    1.718384   26.393653    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.180002    3.690846    8.000946    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.533599    5.686309   26.434391    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.555797   -0.299972    7.984626    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.189940   -0.026339    7.935574    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.914974    5.428873   26.451953    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.821104    3.952936    7.987948    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.259913    1.722232   26.375220    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.494823    2.078999   26.395069    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.569626    3.325771    8.049519    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.824405    0.329099    7.976176    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.281937    5.433607   26.445224    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:20:02 -5907.990781  -1.50
iter:   2 00:21:56 -5924.485294  -1.17  -1.64
iter:   3 00:23:28 -5893.711442  -1.77  -1.58
iter:   4 00:25:10 -5888.937897  -2.87  -1.90
iter:   5 00:26:44 -5888.437315  -3.68  -2.20
iter:   6 00:28:20 -5887.853092  -3.11  -2.28
iter:   7 00:29:54 -5887.554697  -3.94  -2.50
iter:   8 00:31:29 -5887.541046c -4.51  -2.68
iter:   9 00:33:04 -5887.450731c -3.99  -2.79
iter:  10 00:34:30 -5887.452884c -5.21  -3.08
iter:  11 00:36:01 -5887.482706c -4.66  -3.17
iter:  12 00:37:42 -5887.467260c -5.21  -3.08
iter:  13 00:39:18 -5887.451350c -5.15  -3.22
iter:  14 00:41:01 -5887.460747c -5.25  -3.33
iter:  15 00:42:49 -5887.459103c -5.57  -3.42
iter:  16 00:44:47 -5887.454211c -6.09  -3.41
iter:  17 00:46:56 -5887.450455c -5.65  -3.66
iter:  18 00:48:24 -5887.453303c -6.19  -3.87
iter:  19 00:49:51 -5887.452116c -6.90  -3.95
iter:  20 00:51:20 -5887.451411c -6.87  -4.17c
iter:  21 00:52:55 -5887.451696c -7.14  -4.30c
iter:  22 00:54:33 -5887.452040c -7.40c -4.38c

Converged after 22 iterations.

Dipole moment: (-96.347016, 5.725333, 0.034422) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +613.747156
Potential:     -660.403580
External:        +0.000000
XC:            -5839.517600
Entropy (-ST):   -0.835944
Local:           -0.860045
--------------------------
Free energy:   -5887.870012
Extrapolated:  -5887.452040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.09163    0.39391
  0   437      1.11335    0.32968
  0   438      1.21853    0.12900
  0   439      1.38934    0.02468

  1   436      0.73137    1.79998
  1   437      0.74686    1.77032
  1   438      0.97961    0.85836
  1   439      0.99671    0.77575


Fermi level: 0.95109

No gap

Forces in eV/Ang:
  0 Cu   -0.01218   -0.01521   -0.08969
  1 Cu   -0.00364    0.05188   -0.05713
  2 Cu   -0.02349    0.01669    0.00381
  3 Cu   -0.01332    0.00030    0.09673
  4 Cu   -0.05247    0.00063    0.07881
  5 Cu    0.00333    0.01597    0.00218
  6 Cu   -0.00594    0.01885    0.06770
  7 Cu   -0.05633    0.01002    0.07514
  8 Cu    0.01243    0.00862    0.08055
  9 Cu   -0.00001   -0.01000   -0.00083
 10 Cu    0.00740    0.00072   -0.02490
 11 Cu    0.01744   -0.00446    0.12215
 12 Cu    0.00093   -0.00965    0.01234
 13 Cu   -0.01026    0.00503   -0.08815
 14 Cu    0.00374   -0.00624   -0.08074
 15 Cu    0.01180    0.00330    0.02166
 16 Cu    0.00582    0.01290    0.00338
 17 Cu    0.02222    0.00564   -0.05510
 18 Cu   -0.00236    0.00424   -0.11099
 19 Cu   -0.01087    0.01895   -0.06354
 20 Cu    0.02165    0.04969    0.03646
 21 Cu    0.03489   -0.00633    0.06538
 22 Cu   -0.00878   -0.00301    0.02166
 23 Cu   -0.00872    0.00918    0.00117
 24 Cu   -0.04342    0.00934   -0.06616
 25 Cu    0.00079   -0.04176   -0.05050
 26 Cu   -0.02631   -0.01012    0.00992
 27 Cu   -0.01760    0.01905   -0.03070
 28 Cu   -0.02224   -0.00132    0.06402
 29 Cu   -0.00557   -0.02106   -0.00616
 30 Cu    0.00383   -0.02135    0.06035
 31 Cu   -0.02724   -0.00019    0.04964
 32 Cu    0.02065   -0.01330    0.08269
 33 Cu    0.02616    0.00628    0.01686
 34 Cu   -0.01152   -0.00340   -0.01258
 35 Cu    0.01490    0.00160    0.05004
 36 Cu    0.00813    0.00793    0.00343
 37 Cu    0.00266   -0.00910   -0.06798
 38 Cu   -0.00961    0.00108   -0.07024
 39 Cu   -0.00661   -0.00498    0.03508
 40 Cu   -0.00273   -0.01486    0.00533
 41 Cu   -0.03021    0.00441   -0.06838
 42 Cu    0.04442    0.00041   -0.03432
 43 Cu   -0.00980   -0.02161   -0.05073
 44 Cu    0.02139   -0.04664    0.06481
 45 Cu   -0.00888    0.00906    0.02771
 46 Cu   -0.01497    0.00188    0.06663
 47 Cu   -0.01032   -0.00755    0.00680
 48 Cu   -0.05568    0.00474   -0.06691
 49 Cu    0.01630    0.00200   -0.08549
 50 Cu    0.00548    0.00255    0.04616
 51 Cu    0.02619    0.01635    0.04250
 52 Cu    0.00460   -0.00074    0.00897
 53 Cu    0.01442   -0.00348    0.08020
 54 Cu   -0.01434   -0.00244   -0.00388
 55 Cu    0.00103   -0.00301   -0.03832
 56 Cu    0.00244   -0.00008   -0.03680
 57 Cu    0.00721    0.01450   -0.04029
 58 Cu   -0.02263    0.01786    0.05945
 59 Cu    0.00260   -0.00274   -0.04565
 60 Cu   -0.05991   -0.00642   -0.03630
 61 Cu    0.02453    0.02005   -0.16129
 62 Cu   -0.03325    0.00172    0.11939
 63 Cu    0.02554   -0.02094    0.05824
 64 Cu   -0.00306   -0.00198   -0.00269
 65 Cu    0.00770   -0.00060    0.07760
 66 Cu   -0.00333    0.00220    0.00620
 67 Cu    0.00265    0.00027   -0.13220
 68 Cu   -0.00741    0.00380   -0.08793
 69 Cu    0.01471   -0.01863   -0.05021
 70 Cu   -0.02119   -0.01857    0.06374
 71 Cu   -0.00637    0.00727   -0.11538
 72 Cl    0.05559   -0.05376    0.02548
 73 Cl    0.14829    0.02409   -0.02501
 74 Cl   -0.12260    0.14919    0.00360
 75 Cl    0.13191   -0.21994    0.00101
 76 Cl    0.05987    0.00063    0.09361
 77 Cl   -0.03192   -0.03598   -0.09135
 78 Cl   -0.00061    0.19398    0.07845
 79 Cl   -0.01757   -0.05745    0.07267
 80 Cl   -0.02543    0.05059   -0.00434
 81 Cl   -0.02343   -0.13431   -0.02465
 82 Cl   -0.08831    0.11081    0.06212
 83 Cl    0.14538   -0.04516   -0.01712

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl    Cl     |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 | Cl |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCuCuCuCuCuCu  |  
 |    |Cu                |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |      Cu          |  
 |    |                  |  
 |  CuCu   CuCu CCuCu    |  
 |    |  Cl              |  
 |    |             Cl   |  
 |Cu  |Cl     Cu         |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.920482   -0.004317    9.899885    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.638413    1.825064   11.295236    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.259641    1.831141   11.281515    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.281812    0.007426    9.863084    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.349397   -0.008991   12.498705    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.237997    1.844898   13.894103    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.624428    1.840451   13.872830    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.978151   -0.006593   12.507448    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.907662   -0.008043   15.159082    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586822    1.847968   16.532417    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.205582    1.848743   16.556160    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.286069   -0.001807   15.141701    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278060   -0.002292   17.843561    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206764    1.845173   19.240209    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.581602    1.847152   19.224169    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.891228   -0.001792   17.839726    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.890106   -0.002692   20.501303    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577819    1.844130   21.870688    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205507    1.835810   21.893957    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279637   -0.012592   20.517281    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.271098   -0.029692   23.118501    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.171284    1.854365   24.442891    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.567856    1.856433   24.431042    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.896859   -0.012825   23.127404    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.924940    3.674776    9.969243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.635812    5.574046   11.278207    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.262071    5.553175   11.259814    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.272479    3.693037    9.940757    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.345394    3.698736   12.511176    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.243187    5.549054   13.887375    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.619748    5.556566   13.870772    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.960376    3.707849   12.522675    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.901971    3.700577   15.157723    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.580304    5.547828   16.526713    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.209562    5.549275   16.545025    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.287922    3.697005   15.164513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275387    3.698010   17.851512    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200202    5.552146   19.221269    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.590133    5.547701   19.218844    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895952    3.697449   17.834507    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893814    3.695605   20.494397    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.597835    5.553343   21.877459    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.184641    5.546467   21.868808    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279465    3.705831   20.510094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.273053    3.718237   23.093266    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.230715    5.534542   24.487741    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.622361    5.522810   24.486850    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.896620    3.702176   23.107697    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.883648    1.819323   11.297728    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.517287    0.009741    9.896084    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.570756   -0.019755   12.516441    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.847642    1.841553   13.879397    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821229    1.847815   16.534382    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.521318   -0.001274   15.169877    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.517233   -0.002315   17.859998    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.822098    1.847412   19.219257    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820959    1.837710   21.873817    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.508430   -0.009802   20.514715    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.518217   -0.029867   23.111010    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.776701    1.856927   24.454991    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.885627    5.554284   11.274108    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.532138    3.679564    9.949667    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.581958    3.689292   12.496761    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.849623    5.549741   13.876488    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.823624    5.551402   16.548868    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.524543    3.700418   15.160098    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.515201    3.699758   17.853577    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819632    5.548937   19.254079    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.816796    5.544593   21.896616    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504954    3.700395   20.512585    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.516763    3.706422   23.095542    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.853877    5.530297   24.530835    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.850299    1.666775   26.406634    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.139401    3.720478    7.987773    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.566933    5.779331   26.467629    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.513191   -0.436260    7.965003    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.157879   -0.022588    7.890583    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.952078    5.393515   26.495024    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.798619    4.114027    7.975907    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.228416    1.672214   26.373323    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.461699    2.227787   26.402654    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.534360    3.150236    8.074133    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.800878    0.527125    7.960949    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.313846    5.400522   26.486073    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:57:08 -5917.991076  -1.33
iter:   2 00:58:35 -5959.530119  -0.78  -1.53
iter:   3 01:00:03 -5906.683289  -1.30  -1.43
iter:   4 01:01:39 -5892.422367  -2.22  -1.66
iter:   5 01:03:07 -5889.880112  -3.27  -2.05
iter:   6 01:04:37 -5889.049171  -3.88  -2.12
iter:   7 01:06:03 -5889.605863  -2.41  -2.15
iter:   8 01:07:50 -5887.682689  -3.12  -2.06
iter:   9 01:09:20 -5887.615309  -3.73  -2.59
iter:  10 01:10:52 -5887.580911c -3.94  -2.72
iter:  11 01:12:48 -5887.528822c -4.21  -2.78
iter:  12 01:14:28 -5887.553835c -4.50  -3.06
iter:  13 01:15:52 -5887.526557c -5.55  -2.87
iter:  14 01:17:21 -5887.518380c -4.87  -3.06
iter:  15 01:18:55 -5887.533144c -4.69  -3.18
iter:  16 01:20:30 -5887.561797c -5.17  -3.09
iter:  17 01:22:04 -5887.522163c -4.91  -2.95
iter:  18 01:23:36 -5887.516361c -5.23  -3.48
iter:  19 01:25:23 -5887.514515c -6.11  -3.63
iter:  20 01:27:19 -5887.517602c -6.16  -3.75
iter:  21 01:28:48 -5887.516119c -6.64  -3.70
iter:  22 01:30:26 -5887.516427c -6.73  -3.81
iter:  23 01:31:57 -5887.515512c -5.95  -3.85
iter:  24 01:33:25 -5887.515404c -7.08  -3.87
iter:  25 01:34:56 -5887.515015c -7.01  -4.19c
iter:  26 01:36:38 -5887.515094c -8.28c -4.40c

Converged after 26 iterations.

Dipole moment: (-95.662140, 8.940290, 0.092540) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +605.677934
Potential:     -654.168590
External:        +0.000000
XC:            -5837.714625
Entropy (-ST):   -0.839984
Local:           -0.889821
--------------------------
Free energy:   -5887.935086
Extrapolated:  -5887.515094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      1.05730    0.39082
  0   437      1.10611    0.25946
  0   438      1.17509    0.13916
  0   439      1.24660    0.07058

  1   436      0.70803    1.77738
  1   437      0.71646    1.76016
  1   438      0.92516    0.95312
  1   439      0.95261    0.81785


Fermi level: 0.91577

No gap

Forces in eV/Ang:
  0 Cu   -0.03981   -0.03186   -0.18179
  1 Cu    0.00432    0.07688   -0.11590
  2 Cu   -0.02594    0.01944    0.01856
  3 Cu   -0.01501    0.01296    0.04950
  4 Cu   -0.09097    0.00332    0.10184
  5 Cu    0.00229    0.02060    0.01593
  6 Cu   -0.01904    0.02948    0.09719
  7 Cu   -0.10986    0.01493    0.08736
  8 Cu    0.01343    0.01133    0.13097
  9 Cu    0.00529   -0.01215   -0.00346
 10 Cu    0.00934   -0.00359   -0.05355
 11 Cu    0.02807   -0.00756    0.19252
 12 Cu    0.00456   -0.01112    0.02128
 13 Cu   -0.01866    0.00555   -0.14558
 14 Cu    0.01409   -0.00878   -0.12547
 15 Cu    0.01506   -0.00199    0.02737
 16 Cu    0.01426    0.01593   -0.02194
 17 Cu    0.04309    0.00993   -0.07137
 18 Cu   -0.01389    0.00913   -0.16447
 19 Cu   -0.01837    0.03507   -0.09597
 20 Cu    0.03662    0.06992    0.06263
 21 Cu    0.07538   -0.00735    0.15877
 22 Cu   -0.03258   -0.00786    0.06592
 23 Cu   -0.01434   -0.00322   -0.01848
 24 Cu   -0.10087    0.00371   -0.16748
 25 Cu    0.01328   -0.07051   -0.10900
 26 Cu   -0.03246   -0.00393    0.02059
 27 Cu    0.02237    0.03360   -0.14715
 28 Cu   -0.04158   -0.00014    0.09333
 29 Cu   -0.01554   -0.02645    0.01366
 30 Cu    0.00089   -0.03553    0.09114
 31 Cu   -0.03978   -0.00388    0.06199
 32 Cu    0.03849   -0.01692    0.13070
 33 Cu    0.04099    0.00767    0.02656
 34 Cu   -0.01332   -0.00054   -0.02050
 35 Cu    0.01631    0.00273    0.07877
 36 Cu    0.01704    0.00895   -0.00530
 37 Cu    0.01109   -0.01244   -0.10920
 38 Cu   -0.02476    0.00067   -0.11340
 39 Cu   -0.00992   -0.00003    0.05039
 40 Cu   -0.00360   -0.01719   -0.01169
 41 Cu   -0.05666    0.00663   -0.06993
 42 Cu    0.07952   -0.00073   -0.02651
 43 Cu   -0.01505   -0.03841   -0.08292
 44 Cu    0.03522   -0.06745    0.10794
 45 Cu   -0.01741    0.01683    0.05817
 46 Cu   -0.03114    0.00208    0.10170
 47 Cu   -0.01723    0.00424   -0.01554
 48 Cu   -0.08384    0.00630   -0.11776
 49 Cu    0.04831    0.01510   -0.19485
 50 Cu    0.00458    0.00650    0.03969
 51 Cu    0.03464    0.02700    0.06629
 52 Cu    0.00905    0.00047    0.01218
 53 Cu    0.02962   -0.00614    0.11982
 54 Cu   -0.02075   -0.00247   -0.01728
 55 Cu   -0.00315   -0.00430   -0.05753
 56 Cu   -0.00182    0.00306   -0.06268
 57 Cu    0.01089    0.02528   -0.06618
 58 Cu   -0.04079    0.02450    0.09382
 59 Cu    0.01585    0.00335   -0.01968
 60 Cu   -0.09087   -0.00157   -0.06986
 61 Cu    0.03936    0.04098   -0.31753
 62 Cu   -0.06358    0.00591    0.17048
 63 Cu    0.03295   -0.03172    0.07963
 64 Cu   -0.00521   -0.00472   -0.02503
 65 Cu    0.01367   -0.00171    0.12540
 66 Cu   -0.00915    0.00219    0.00775
 67 Cu    0.00638   -0.00043   -0.21283
 68 Cu   -0.00786    0.00554   -0.10666
 69 Cu    0.02480   -0.03001   -0.07604
 70 Cu   -0.03629   -0.02278    0.09589
 71 Cu   -0.02368    0.00796   -0.15201
 72 Cl    0.14932   -0.07738    0.00210
 73 Cl    0.20657    0.03521    0.02386
 74 Cl   -0.15350    0.22396   -0.03785
 75 Cl    0.12727   -0.31053    0.12519
 76 Cl    0.11455    0.01216    0.18865
 77 Cl   -0.03933   -0.05858   -0.15628
 78 Cl    0.06076    0.25621    0.26113
 79 Cl   -0.08326   -0.08604    0.06842
 80 Cl   -0.01237    0.06798   -0.09719
 81 Cl   -0.04849   -0.19114    0.14498
 82 Cl   -0.06847    0.12272    0.25648
 83 Cl    0.15337   -0.07646   -0.05021

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 | Cl |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu   CCu   CuCuCu  |  
 |    |CuCu  CuCu  Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu     Cu   |  
 |    |                  |  
 |  CuCu CuCuCu  CuCu    |  
 |    |      CuCu    Cu  |  
 |    |                  |  
 |  CuCu   CuCu CCuCu    |  
 |    |  Cl              |  
 |    |             Cl   |  
 |Cu  |Cl    CCu         |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.915995   -0.005390    9.863126    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.647858    1.816545   11.278006    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.270603    1.826644   11.253875    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.267775    0.011566    9.813258    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.372996   -0.011806   12.467733    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.252532    1.844064   13.871079    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.640705    1.836242   13.846045    ( 0.0000,  0.0000,  0.0000)
   7 Cu     3.008240   -0.008876   12.477873    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.915523   -0.010815   15.134302    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586962    1.845925   16.523237    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.207300    1.848686   16.557084    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.290309   -0.002870   15.111582    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278100   -0.004312   17.844982    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208159    1.843127   19.267846    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.578746    1.845217   19.243731    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.890627   -0.001485   17.841476    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888025   -0.002177   20.526407    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574631    1.841770   21.895181    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.209294    1.830244   21.928914    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.280420   -0.018078   20.542720    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.269264   -0.039743   23.143720    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.151417    1.856073   24.461297    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.555205    1.860617   24.443697    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.898171   -0.014871   23.161823    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.922247    3.665981    9.958167    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.644246    5.583595   11.255368    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.274266    5.553301   11.224308    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.250874    3.692358    9.919632    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.368177    3.698180   12.482129    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.259972    5.546292   13.860279    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.634030    5.558493   13.842803    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.980776    3.710536   12.497946    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.905549    3.699655   15.132977    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.579247    5.546842   16.515143    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.211448    5.547212   16.539671    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.293752    3.695295   15.143455    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.274456    3.697345   17.857498    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.197372    5.551746   19.240397    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.593449    5.546310   19.236784    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896092    3.694487   17.834133    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893354    3.691433   20.516088    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.603635    5.554238   21.902929    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.176284    5.545116   21.892348    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.280108    3.707808   20.533331    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.271901    3.725280   23.109047    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.250825    5.528869   24.521257    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.644471    5.511362   24.519843    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.898063    3.701466   23.134138    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.897940    1.808245   11.280330    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.505532    0.014905    9.858910    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.589463   -0.026463   12.491487    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.859551    1.838588   13.854117    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821678    1.846239   16.525619    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.524831   -0.002255   15.150730    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.518478   -0.003852   17.869761    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.823130    1.845777   19.236222    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.822836    1.832940   21.901034    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.507117   -0.013585   20.540566    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.521777   -0.040406   23.134841    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.750150    1.860535   24.476006    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.900569    5.556996   11.249095    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.525566    3.671754    9.929511    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.606596    3.685220   12.461709    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.862481    5.548595   13.851763    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.824969    5.551204   16.548213    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.530454    3.700064   15.135615    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.516706    3.699278   17.859512    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818869    5.547835   19.285200    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.814876    5.542474   21.927927    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.502183    3.699816   20.536848    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.519502    3.709599   23.113406    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.876559    5.522146   24.580529    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.820340    1.615166   26.419616    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.098801    3.750111    7.974600    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.600267    5.872353   26.500866    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.470584   -0.572548    7.945380    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.125818   -0.018838    7.845593    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.989183    5.358158   26.538094    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.776133    4.275118    7.963866    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.196919    1.622196   26.371426    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.428574    2.376574   26.410239    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.499095    2.974701    8.098748    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.777351    0.725152    7.945722    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.345755    5.367437   26.526922    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:39:03 -5914.014157  -1.37
iter:   2 01:40:42 -5929.187907  -1.05  -1.57
iter:   3 01:42:11 -5891.229174  -1.77  -1.58
iter:   4 01:43:40 -5889.825039  -3.23  -2.05
iter:   5 01:45:09 -5889.817918  -4.33  -2.04
iter:   6 01:46:40 -5889.450450c -3.30  -2.06
iter:   7 01:48:05 -5890.065361  -2.27  -2.17
iter:   8 01:49:34 -5888.004488  -3.12  -2.05
iter:   9 01:51:09 -5887.928836  -3.26  -2.41
iter:  10 01:52:41 -5887.883182c -3.55  -2.51
iter:  11 01:54:12 -5887.608420c -4.26  -2.50
iter:  12 01:55:40 -5887.602854c -4.37  -2.85
iter:  13 01:57:08 -5887.588832c -5.05  -2.95
iter:  14 01:58:44 -5887.588891c -4.84  -3.06
iter:  15 02:00:51 -5887.593537c -5.21  -3.26
iter:  16 02:02:24 -5887.583110c -6.01  -3.17
iter:  17 02:03:48 -5887.581692c -5.41  -3.34
iter:  18 02:05:19 -5887.583428c -5.37  -3.51
iter:  19 02:06:43 -5887.583271c -5.88  -3.75
iter:  20 02:08:15 -5887.581767c -6.35  -3.87
iter:  21 02:09:49 -5887.583289c -6.47  -3.70
iter:  22 02:11:33 -5887.582855c -6.53  -3.91
iter:  23 02:13:04 -5887.583595c -6.35  -4.03c
iter:  24 02:14:33 -5887.582209c -6.91  -3.87
iter:  25 02:16:14 -5887.582201c -6.95  -4.31c
iter:  26 02:17:42 -5887.582215c -7.90c -4.37c

Converged after 26 iterations.

Dipole moment: (-94.092329, 10.907499, 0.183291) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +597.050027
Potential:     -647.480994
External:        +0.000000
XC:            -5835.776140
Entropy (-ST):   -0.892326
Local:           -0.928945
--------------------------
Free energy:   -5888.028378
Extrapolated:  -5887.582215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.99951    0.38966
  0   437      1.03617    0.28723
  0   438      1.07618    0.20210
  0   439      1.10258    0.15894

  1   436      0.65745    1.76195
  1   437      0.66954    1.73539
  1   438      0.79077    1.32233
  1   439      0.89302    0.82479


Fermi level: 0.85762

No gap

Forces in eV/Ang:
  0 Cu   -0.07145   -0.05294   -0.31953
  1 Cu    0.01332    0.10640   -0.19066
  2 Cu   -0.02753    0.02495    0.03417
  3 Cu   -0.01614    0.03532   -0.07796
  4 Cu   -0.13385    0.00651    0.14734
  5 Cu   -0.00016    0.02495    0.03087
  6 Cu   -0.03258    0.03912    0.12942
  7 Cu   -0.16832    0.01626    0.11329
  8 Cu    0.01501    0.01438    0.18240
  9 Cu    0.01055   -0.01352   -0.00431
 10 Cu    0.01134   -0.00793   -0.07773
 11 Cu    0.03977   -0.01063    0.26280
 12 Cu    0.00872   -0.01119    0.03555
 13 Cu   -0.02647    0.00501   -0.20035
 14 Cu    0.02394   -0.01100   -0.16565
 15 Cu    0.01832   -0.00710    0.03743
 16 Cu    0.02301    0.01853   -0.04431
 17 Cu    0.06497    0.01331   -0.09908
 18 Cu   -0.02327    0.01317   -0.22849
 19 Cu   -0.02624    0.05105   -0.12344
 20 Cu    0.05286    0.09028    0.08942
 21 Cu    0.12248   -0.00154    0.29403
 22 Cu   -0.05458   -0.01446    0.13234
 23 Cu   -0.01969   -0.01497   -0.03675
 24 Cu   -0.16152   -0.01048   -0.31819
 25 Cu    0.02788   -0.10314   -0.17860
 26 Cu   -0.03972    0.00053    0.03097
 27 Cu    0.07642    0.04626   -0.34451
 28 Cu   -0.05939    0.00245    0.13557
 29 Cu   -0.02688   -0.03043    0.03546
 30 Cu   -0.00198   -0.05104    0.12383
 31 Cu   -0.05360   -0.01023    0.08860
 32 Cu    0.05687   -0.01908    0.18032
 33 Cu    0.05597    0.00852    0.03680
 34 Cu   -0.01520    0.00216   -0.02413
 35 Cu    0.01776    0.00343    0.10880
 36 Cu    0.02631    0.00900   -0.00868
 37 Cu    0.02029   -0.01547   -0.14629
 38 Cu   -0.04082    0.00070   -0.15041
 39 Cu   -0.01361    0.00543    0.06947
 40 Cu   -0.00474   -0.01814   -0.02573
 41 Cu   -0.08421    0.00767   -0.08257
 42 Cu    0.11693    0.00004   -0.03083
 43 Cu   -0.02043   -0.05532   -0.11383
 44 Cu    0.05078   -0.08979    0.15442
 45 Cu   -0.02260    0.02634    0.10889
 46 Cu   -0.04989    0.00031    0.14691
 47 Cu   -0.02487    0.01425   -0.03748
 48 Cu   -0.10908    0.00688   -0.18519
 49 Cu    0.09309    0.04631   -0.37559
 50 Cu    0.00526    0.01240    0.04788
 51 Cu    0.04213    0.03956    0.09458
 52 Cu    0.01338    0.00205    0.01768
 53 Cu    0.04422   -0.00967    0.15956
 54 Cu   -0.02728   -0.00222   -0.02461
 55 Cu   -0.00711   -0.00527   -0.07361
 56 Cu   -0.00691    0.00680   -0.09820
 57 Cu    0.01473    0.03617   -0.08945
 58 Cu   -0.06161    0.03505    0.13338
 59 Cu    0.01738    0.02074    0.03892
 60 Cu   -0.11771   -0.00008   -0.11831
 61 Cu    0.05731    0.07419   -0.54509
 62 Cu   -0.09034    0.01262    0.23562
 63 Cu    0.03993   -0.04282    0.10197
 64 Cu   -0.00803   -0.00802   -0.04541
 65 Cu    0.01905   -0.00347    0.17485
 66 Cu   -0.01492    0.00168    0.01524
 67 Cu    0.00981   -0.00140   -0.28817
 68 Cu   -0.00748    0.00932   -0.14329
 69 Cu    0.03533   -0.04016   -0.10041
 70 Cu   -0.05348   -0.03364    0.13564
 71 Cu   -0.04609    0.00597   -0.16318
 72 Cl    0.28764   -0.09753   -0.02507
 73 Cl    0.20657    0.04917    0.08313
 74 Cl   -0.17698    0.27124   -0.09562
 75 Cl    0.07180   -0.44993    0.29711
 76 Cl    0.19974    0.01976    0.30328
 77 Cl   -0.03056   -0.06244   -0.21040
 78 Cl    0.14085    0.36690    0.46882
 79 Cl   -0.18490   -0.10764    0.06124
 80 Cl    0.00277    0.04786   -0.21843
 81 Cl   -0.06776   -0.29953    0.35892
 82 Cl   -0.06205    0.16190    0.49431
 83 Cl    0.13796   -0.09889   -0.09331

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    Cl    Cl     Cl    |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu     Cu   |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cu  CuCu    Cu  |  
 |    |                  |  
 |  CuCu   CuCu CCuCu    |  
 |    |  Cl              |  
 |    |             Cl   |  
 |Cu  Cl     CCu         |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.911508   -0.006463    9.826367    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.657303    1.808025   11.260776    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.281565    1.822147   11.226235    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.253739    0.015707    9.763432    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.396596   -0.014621   12.436760    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.267067    1.843231   13.848055    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.656983    1.832034   13.819259    ( 0.0000,  0.0000,  0.0000)
   7 Cu     3.038329   -0.011159   12.448298    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.923383   -0.013586   15.109522    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587103    1.843883   16.514057    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.209018    1.848628   16.558007    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.294549   -0.003932   15.081463    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278141   -0.006333   17.846402    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209554    1.841082   19.295482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.575890    1.843281   19.263293    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.890026   -0.001178   17.843226    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885944   -0.001662   20.551510    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571444    1.839410   21.919675    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.213082    1.824678   21.963870    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.281203   -0.023565   20.568159    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.267430   -0.049795   23.168938    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.131550    1.857781   24.479704    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.542554    1.864800   24.456352    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.899482   -0.016917   23.196243    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.919554    3.657185    9.947090    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.652680    5.593145   11.232529    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.286461    5.553427   11.188802    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.229269    3.691679    9.898508    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.390960    3.697623   12.453082    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.276757    5.543530   13.833183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.648312    5.560420   13.814833    ( 0.0000,  0.0000,  0.0000)
  31 Cu     3.001177    3.713224   12.473218    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.909127    3.698733   15.108232    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.578191    5.545856   16.503572    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.213333    5.545149   16.534318    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.299582    3.693585   15.122396    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.273525    3.696681   17.863484    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.194543    5.551347   19.259525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.596764    5.544919   19.254724    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896233    3.691526   17.833759    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892893    3.687260   20.537779    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.609435    5.555132   21.928400    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.167928    5.543764   21.915888    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.280750    3.709785   20.556567    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.270749    3.732324   23.124828    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.270934    5.523196   24.554774    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.666581    5.499915   24.552835    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.899507    3.700757   23.160578    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.912232    1.797167   11.262931    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.493776    0.020069    9.821735    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.608170   -0.033171   12.466533    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.871460    1.835623   13.828837    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822126    1.844662   16.516856    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.528344   -0.003236   15.131583    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.519724   -0.005389   17.879524    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.824161    1.844143   19.253187    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.824714    1.828170   21.928251    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.505804   -0.017369   20.566417    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.525336   -0.050946   23.158672    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.723599    1.864142   24.497022    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.915511    5.559708   11.224082    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.518993    3.663944    9.909355    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.631234    3.681148   12.426657    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.875339    5.547450   13.827038    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.826315    5.551006   16.547558    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.536365    3.699709   15.111132    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.518210    3.698797   17.865447    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818105    5.546734   19.316320    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.812957    5.540354   21.959238    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.499412    3.699238   20.561112    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.522241    3.712777   23.131270    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.899241    5.513996   24.630224    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.790382    1.563556   26.432597    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.058200    3.779743    7.961428    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.633601    5.965375   26.534103    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.427978   -0.708836    7.925756    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.093758   -0.015087    7.800603    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.026287    5.322800   26.581165    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.753648    4.436209    7.951825    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.165422    1.572178   26.369529    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.395449    2.525361   26.417824    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.463829    2.799166    8.123362    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.753824    0.923179    7.930495    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.377665    5.334352   26.567771    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:20:01 -5912.569998  -1.39
iter:   2 02:21:28 -5930.744370  -1.05  -1.57
iter:   3 02:22:59 -5892.997229  -1.71  -1.56
iter:   4 02:24:29 -5890.347155  -3.12  -1.93
iter:   5 02:25:57 -5890.795545  -3.53  -2.07
iter:   6 02:27:28 -5890.926785  -3.01  -2.03
iter:   7 02:29:14 -5888.202281  -3.36  -2.02
iter:   8 02:31:14 -5887.808305  -3.42  -2.39
iter:   9 02:32:48 -5887.884496c -4.16  -2.60
iter:  10 02:34:14 -5887.805717c -3.76  -2.57
iter:  11 02:35:48 -5887.746143c -4.43  -2.61
iter:  12 02:37:14 -5887.755068c -5.39  -2.82
iter:  13 02:38:51 -5887.879975c -4.04  -2.78
iter:  14 02:40:27 -5887.715276c -4.69  -2.61
iter:  15 02:42:01 -5887.699289c -4.73  -3.03
iter:  16 02:43:26 -5887.699798c -5.41  -3.30
iter:  17 02:44:57 -5887.699373c -5.81  -3.38
iter:  18 02:46:29 -5887.699802c -5.53  -3.58
iter:  19 02:48:03 -5887.698580c -6.26  -3.54
iter:  20 02:49:34 -5887.699063c -6.71  -3.93
iter:  21 02:51:12 -5887.698543c -6.24  -4.03c
iter:  22 02:52:44 -5887.698607c -7.06  -4.23c
iter:  23 02:54:14 -5887.698606c -7.75c -4.21c

Converged after 23 iterations.

Dipole moment: (-91.661797, 11.787192, 0.266062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +588.080571
Potential:     -640.574125
External:        +0.000000
XC:            -5833.777389
Entropy (-ST):   -0.917090
Local:           -0.969118
--------------------------
Free energy:   -5888.157151
Extrapolated:  -5887.698606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.92801    0.41929
  0   437      0.95132    0.34726
  0   438      1.02395    0.18451
  0   439      1.03795    0.16236

  1   436      0.57758    1.79638
  1   437      0.61234    1.72344
  1   438      0.64937    1.62287
  1   439      0.83041    0.82626


Fermi level: 0.79531

No gap

Forces in eV/Ang:
  0 Cu   -0.09932   -0.07480   -0.43576
  1 Cu    0.02776    0.12887   -0.26361
  2 Cu   -0.02616    0.02985    0.05601
  3 Cu   -0.00229    0.05120   -0.20000
  4 Cu   -0.18323    0.01117    0.19225
  5 Cu   -0.00299    0.02880    0.04408
  6 Cu   -0.04527    0.04772    0.16037
  7 Cu   -0.23082    0.01422    0.13118
  8 Cu    0.01600    0.01734    0.23186
  9 Cu    0.01497   -0.01530   -0.00811
 10 Cu    0.01280   -0.01266   -0.10218
 11 Cu    0.05268   -0.01341    0.32803
 12 Cu    0.01304   -0.01070    0.05073
 13 Cu   -0.03292    0.00339   -0.25498
 14 Cu    0.03412   -0.01275   -0.20545
 15 Cu    0.02135   -0.01229    0.04678
 16 Cu    0.03262    0.02247   -0.07168
 17 Cu    0.08639    0.01638   -0.12609
 18 Cu   -0.03011    0.01814   -0.29262
 19 Cu   -0.03430    0.06708   -0.15538
 20 Cu    0.06996    0.10920    0.11241
 21 Cu    0.17258    0.01460    0.47042
 22 Cu   -0.07734   -0.02062    0.22671
 23 Cu   -0.02463   -0.02871   -0.05560
 24 Cu   -0.21144   -0.02377   -0.44908
 25 Cu    0.04978   -0.14226   -0.24493
 26 Cu   -0.04572    0.00658    0.04340
 27 Cu    0.14552    0.05637   -0.53743
 28 Cu   -0.07701    0.00549    0.17053
 29 Cu   -0.03851   -0.03275    0.05683
 30 Cu   -0.00431   -0.06504    0.15553
 31 Cu   -0.06785   -0.01920    0.10823
 32 Cu    0.07491   -0.01980    0.22883
 33 Cu    0.06954    0.00939    0.04318
 34 Cu   -0.01717    0.00528   -0.02915
 35 Cu    0.01887    0.00375    0.13466
 36 Cu    0.03546    0.00917   -0.01003
 37 Cu    0.03041   -0.01795   -0.18396
 38 Cu   -0.05704    0.00116   -0.18651
 39 Cu   -0.01756    0.01158    0.08752
 40 Cu   -0.00552   -0.01881   -0.04407
 41 Cu   -0.11309    0.00877   -0.09293
 42 Cu    0.15748    0.00100   -0.03209
 43 Cu   -0.02555   -0.07198   -0.15196
 44 Cu    0.06765   -0.11566    0.20527
 45 Cu   -0.02538    0.03594    0.17089
 46 Cu   -0.07008   -0.00419    0.19710
 47 Cu   -0.03286    0.02101   -0.06261
 48 Cu   -0.13372    0.00829   -0.24888
 49 Cu    0.13521    0.08784   -0.55069
 50 Cu    0.00598    0.02028    0.04622
 51 Cu    0.04818    0.05272    0.12143
 52 Cu    0.01858    0.00336    0.02060
 53 Cu    0.05825   -0.01378    0.19636
 54 Cu   -0.03339   -0.00246   -0.02991
 55 Cu   -0.01207   -0.00620   -0.09039
 56 Cu   -0.01240    0.01166   -0.13157
 57 Cu    0.01759    0.04779   -0.11841
 58 Cu   -0.08484    0.05068    0.17132
 59 Cu    0.01085    0.05164    0.12738
 60 Cu   -0.14366    0.00883   -0.16308
 61 Cu    0.06966    0.11726   -0.77338
 62 Cu   -0.11697    0.02248    0.29472
 63 Cu    0.04650   -0.05521    0.12041
 64 Cu   -0.01025   -0.01094   -0.06740
 65 Cu    0.02465   -0.00550    0.22213
 66 Cu   -0.02035    0.00131    0.02373
 67 Cu    0.01221   -0.00248   -0.36225
 68 Cu   -0.00762    0.01430   -0.18146
 69 Cu    0.04474   -0.05044   -0.12939
 70 Cu   -0.07224   -0.04561    0.17734
 71 Cu   -0.07238    0.00361   -0.15040
 72 Cl    0.46461   -0.12004   -0.11736
 73 Cl    0.14966    0.02785    0.20241
 74 Cl   -0.20636    0.30864   -0.19288
 75 Cl    0.03318   -0.55691    0.49453
 76 Cl    0.32812    0.05591    0.45481
 77 Cl   -0.02827   -0.05647   -0.29230
 78 Cl    0.21168    0.43752    0.72885
 79 Cl   -0.31517   -0.13239   -0.00803
 80 Cl    0.03246    0.03341   -0.44207
 81 Cl   -0.03756   -0.33514    0.61074
 82 Cl   -0.12522    0.13987    0.73930
 83 Cl    0.11467   -0.11815   -0.15656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |            Cl    |  
 |    Cl    Cl           |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCCu Cu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu     Cu   |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cu  CuCu     Cu |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cl     Cl       |  
 |    |             Cl   |  
 |Cu  Cl     CCu         |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.907021   -0.007536    9.789608    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.666748    1.799506   11.243546    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.292527    1.817649   11.198595    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.239702    0.019848    9.713607    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.420195   -0.017436   12.405787    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.281601    1.842398   13.825030    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.673261    1.827826   13.792474    ( 0.0000,  0.0000,  0.0000)
   7 Cu     3.068418   -0.013442   12.418722    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.931243   -0.016358   15.084742    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587244    1.841841   16.504877    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.210735    1.848571   16.558931    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.298789   -0.004995   15.051344    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278182   -0.008353   17.847823    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210949    1.839036   19.323119    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.573034    1.841345   19.282855    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.889424   -0.000871   17.844976    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883863   -0.001148   20.576614    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568256    1.837050   21.944168    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.216869    1.819112   21.998826    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.281986   -0.029051   20.593598    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.265595   -0.059846   23.194156    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.111684    1.859490   24.498110    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.529902    1.868984   24.469008    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.900793   -0.018963   23.230663    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.916861    3.648389    9.936013    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.661115    5.602694   11.209691    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.298656    5.553553   11.153297    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.207664    3.691000    9.877384    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.413743    3.697067   12.424035    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.293542    5.540768   13.806087    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.662593    5.562347   13.786863    ( 0.0000,  0.0000,  0.0000)
  31 Cu     3.021577    3.715911   12.448490    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.912704    3.697811   15.083487    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.577135    5.544869   16.492002    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.215219    5.543085   16.528964    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.305413    3.691875   15.101338    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.272594    3.696016   17.869470    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.191713    5.550947   19.278653    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.600080    5.543527   19.272665    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896373    3.688564   17.833386    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892432    3.683087   20.559470    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.615235    5.556027   21.953870    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.159571    5.542413   21.939428    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.281392    3.711762   20.579803    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.269596    3.739367   23.140609    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.291043    5.517523   24.588290    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.688692    5.488468   24.585827    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.900950    3.700047   23.187018    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.926525    1.786088   11.245532    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.482021    0.025233    9.784561    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.626877   -0.039880   12.441579    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.883368    1.832658   13.803557    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822574    1.843086   16.508093    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.531856   -0.004218   15.112435    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.520969   -0.006926   17.889287    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.825192    1.842508   19.270153    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826591    1.823400   21.955468    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.504490   -0.021152   20.592268    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.528895   -0.061486   23.182503    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.697048    1.867749   24.518037    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.930453    5.562419   11.199068    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.512421    3.656134    9.889200    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.655871    3.677075   12.391604    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.888197    5.546304   13.802313    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.827660    5.550809   16.546903    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.542275    3.699355   15.086650    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519715    3.698317   17.871382    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.817342    5.545632   19.347441    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.811037    5.538235   21.990549    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.496641    3.698659   20.585375    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.524979    3.715955   23.149134    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.921924    5.505845   24.679918    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.760423    1.511947   26.445578    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.017599    3.809376    7.948255    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.666935    6.058397   26.567340    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.385372   -0.845124    7.906133    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.061697   -0.011336    7.755612    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.063392    5.287442   26.624236    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.731162    4.597301    7.939784    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.133925    1.522160   26.367632    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.362325    2.674148   26.425409    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.428563    2.623631    8.147976    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.730297    1.121206    7.915268    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.409574    5.301268   26.608620    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:56:48 -5911.988526  -1.41
iter:   2 02:59:06 -5927.796627  -1.07  -1.57
iter:   3 03:00:45 -5890.871673  -1.79  -1.59
iter:   4 03:02:35 -5890.310062  -3.36  -2.02
iter:   5 03:04:00 -5890.342439  -3.59  -2.03
iter:   6 03:05:37 -5887.971757  -2.81  -2.11
iter:   7 03:07:13 -5888.046877  -3.32  -2.55
iter:   8 03:08:41 -5887.884157c -4.32  -2.46
iter:   9 03:10:13 -5887.844813c -3.90  -2.58
iter:  10 03:11:51 -5888.009230c -3.91  -2.69
iter:  11 03:13:26 -5887.831993c -4.41  -2.52
iter:  12 03:15:06 -5887.821426c -4.24  -2.76
iter:  13 03:17:15 -5887.768381c -5.05  -2.82
iter:  14 03:18:46 -5887.767510c -5.07  -3.09
iter:  15 03:20:11 -5887.767727c -4.98  -3.20
iter:  16 03:21:39 -5887.765184c -5.40  -3.16
iter:  17 03:23:24 -5887.758301c -5.60  -3.34
iter:  18 03:25:14 -5887.759254c -6.14  -3.76
iter:  19 03:27:06 -5887.758721c -6.34  -3.82
iter:  20 03:28:31 -5887.758883c -6.69  -3.92
iter:  21 03:29:59 -5887.758654c -7.09  -4.08c
iter:  22 03:31:27 -5887.758428c -6.87  -4.23c
iter:  23 03:33:04 -5887.758714c -7.79c -4.36c

Converged after 23 iterations.

Dipole moment: (-88.440985, 12.329296, 0.285265) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +581.039257
Potential:     -635.287492
External:        +0.000000
XC:            -5832.042434
Entropy (-ST):   -0.917447
Local:           -1.009321
--------------------------
Free energy:   -5888.217438
Extrapolated:  -5887.758714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.85764    0.49553
  0   437      0.89076    0.38254
  0   438      0.95718    0.21705
  0   439      0.98937    0.16214

  1   436      0.51937    1.81309
  1   437      0.56292    1.72511
  1   438      0.60186    1.61915
  1   439      0.76969    0.88496


Fermi level: 0.74658

No gap

Forces in eV/Ang:
  0 Cu   -0.11004   -0.08544   -0.48371
  1 Cu    0.04993    0.14875   -0.33247
  2 Cu   -0.02479    0.03629    0.07480
  3 Cu    0.03299    0.05377   -0.26451
  4 Cu   -0.23694    0.01607    0.24342
  5 Cu   -0.00573    0.03307    0.05263
  6 Cu   -0.05730    0.05723    0.18794
  7 Cu   -0.29117    0.00742    0.15195
  8 Cu    0.01708    0.02146    0.27734
  9 Cu    0.01940   -0.01675   -0.01538
 10 Cu    0.01399   -0.01777   -0.12946
 11 Cu    0.06672   -0.01555    0.38541
 12 Cu    0.01816   -0.00984    0.06274
 13 Cu   -0.03988    0.00187   -0.30164
 14 Cu    0.04509   -0.01535   -0.23683
 15 Cu    0.02350   -0.01773    0.05256
 16 Cu    0.04144    0.02608   -0.08640
 17 Cu    0.10648    0.01911   -0.15138
 18 Cu   -0.03395    0.02251   -0.35403
 19 Cu   -0.04098    0.08208   -0.17327
 20 Cu    0.08633    0.12315    0.13117
 21 Cu    0.21946    0.03633    0.66421
 22 Cu   -0.10174   -0.02876    0.33300
 23 Cu   -0.02936   -0.04816   -0.07562
 24 Cu   -0.24378   -0.02542   -0.51769
 25 Cu    0.08175   -0.19415   -0.30767
 26 Cu   -0.04974    0.00950    0.05419
 27 Cu    0.23029    0.05499   -0.66348
 28 Cu   -0.09276    0.00808    0.20022
 29 Cu   -0.05002   -0.03457    0.07383
 30 Cu   -0.00629   -0.07956    0.18305
 31 Cu   -0.07885   -0.03272    0.13090
 32 Cu    0.09284   -0.01901    0.27216
 33 Cu    0.08204    0.01023    0.04586
 34 Cu   -0.01876    0.00830   -0.03761
 35 Cu    0.01983    0.00356    0.15433
 36 Cu    0.04496    0.00886   -0.01334
 37 Cu    0.04045   -0.02009   -0.21395
 38 Cu   -0.07285    0.00053   -0.21411
 39 Cu   -0.02190    0.01794    0.10195
 40 Cu   -0.00696   -0.01825   -0.04995
 41 Cu   -0.14287    0.01043   -0.09537
 42 Cu    0.20014    0.00303   -0.02730
 43 Cu   -0.02965   -0.08810   -0.17912
 44 Cu    0.08649   -0.13863    0.24946
 45 Cu   -0.02345    0.04480    0.23607
 46 Cu   -0.09130   -0.00362    0.24777
 47 Cu   -0.04321    0.03071   -0.09864
 48 Cu   -0.15756    0.01544   -0.30892
 49 Cu    0.16801    0.11565   -0.65807
 50 Cu    0.00487    0.03238    0.04867
 51 Cu    0.05381    0.06665    0.14676
 52 Cu    0.02390    0.00437    0.02020
 53 Cu    0.07345   -0.01898    0.22678
 54 Cu   -0.03918   -0.00251   -0.03707
 55 Cu   -0.01697   -0.00668   -0.10033
 56 Cu   -0.01799    0.01705   -0.16059
 57 Cu    0.02027    0.05872   -0.13532
 58 Cu   -0.10863    0.06220    0.20386
 59 Cu    0.00300    0.08871    0.21916
 60 Cu   -0.17014    0.02240   -0.20603
 61 Cu    0.06975    0.14894   -0.93538
 62 Cu   -0.14406    0.03692    0.35432
 63 Cu    0.05309   -0.06955    0.13442
 64 Cu   -0.01238   -0.01401   -0.09099
 65 Cu    0.03164   -0.00908    0.26448
 66 Cu   -0.02575    0.00084    0.03036
 67 Cu    0.01396   -0.00316   -0.42723
 68 Cu   -0.00762    0.02062   -0.21745
 69 Cu    0.05378   -0.05875   -0.14597
 70 Cu   -0.09153   -0.05844    0.21641
 71 Cu   -0.10555    0.00125   -0.11884
 72 Cl    0.67344   -0.15278   -0.19380
 73 Cl    0.09843   -0.04436    0.28183
 74 Cl   -0.23836    0.33504   -0.27419
 75 Cl   -0.02911   -0.48826    0.59733
 76 Cl    0.44189    0.12545    0.55218
 77 Cl   -0.03270   -0.02710   -0.33891
 78 Cl    0.27045    0.33409    0.88127
 79 Cl   -0.46662   -0.16188   -0.06027
 80 Cl    0.07969    0.00205   -0.66288
 81 Cl    0.02491   -0.09377    0.74096
 82 Cl   -0.24271   -0.11203    0.83303
 83 Cl    0.08043   -0.12602   -0.19496

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |            Cl    |  
 |    Cl    Cl           |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCCu Cu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu     Cu   |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cu  CuCu     Cu |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cl     Cl       |  
 |    |             Cl   |  
 |Cu  Cl     CCu         |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.907913   -0.007323    9.796919    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.664869    1.801201   11.246973    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.290346    1.818544   11.204092    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.242494    0.019024    9.723517    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.415501   -0.016876   12.411948    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.278710    1.842564   13.829610    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.670023    1.828663   13.797802    ( 0.0000,  0.0000,  0.0000)
   7 Cu     3.062433   -0.012987   12.424605    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.929680   -0.015807   15.089671    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587216    1.842247   16.506703    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.210394    1.848582   16.558747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.297945   -0.004784   15.057335    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278174   -0.007951   17.847540    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210672    1.839443   19.317622    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.573602    1.841730   19.278964    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.889544   -0.000932   17.844628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884276   -0.001250   20.571621    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568890    1.837520   21.939296    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.216116    1.820219   21.991873    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.281830   -0.027960   20.588538    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.265960   -0.057847   23.189140    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.115635    1.859150   24.494449    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.532419    1.868152   24.466491    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.900533   -0.018556   23.223816    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.917397    3.650139    9.938217    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.659437    5.600795   11.214233    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.296230    5.553528   11.160359    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.211962    3.691135    9.881585    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.409211    3.697178   12.429813    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.290204    5.541317   13.811477    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.659753    5.561963   13.792427    ( 0.0000,  0.0000,  0.0000)
  31 Cu     3.017520    3.715376   12.453408    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.911993    3.697994   15.088409    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.577345    5.545066   16.494303    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.214844    5.543496   16.530029    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.304253    3.692215   15.105526    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.272779    3.696148   17.868279    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.192276    5.551026   19.274849    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.599421    5.543804   19.269096    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896345    3.689153   17.833460    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892523    3.683917   20.555155    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.614081    5.555849   21.948804    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.161233    5.542681   21.934746    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.281265    3.711369   20.575181    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.269826    3.737966   23.137470    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.287043    5.518651   24.581623    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.684294    5.490745   24.579264    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.900663    3.700188   23.181759    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.923682    1.788292   11.248993    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.484359    0.024206    9.791955    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.623156   -0.038546   12.446543    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.880999    1.833247   13.808586    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822485    1.843400   16.509836    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.531158   -0.004023   15.116244    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.520722   -0.006620   17.887345    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.824987    1.842833   19.266778    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826217    1.824349   21.950054    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.504752   -0.020400   20.587126    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.528187   -0.059389   23.177763    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.702329    1.867032   24.513857    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.927481    5.561880   11.204044    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.513728    3.657688    9.893209    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.650971    3.677885   12.398577    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.885640    5.546532   13.807231    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.827393    5.550848   16.547033    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.541100    3.699425   15.091519    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519416    3.698413   17.870201    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.817494    5.545851   19.341251    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.811419    5.538656   21.984321    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.497192    3.698774   20.580549    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.524435    3.715323   23.145581    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.917412    5.507466   24.670033    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.766382    1.522212   26.442996    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.025674    3.803482    7.950875    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.660304    6.039894   26.560729    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.393847   -0.818015    7.910036    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.068074   -0.012082    7.764561    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.056012    5.294475   26.615669    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.735635    4.565258    7.942179    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.140190    1.532109   26.368010    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.368913    2.644553   26.423900    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.435578    2.658546    8.143080    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.734977    1.081817    7.918296    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.403227    5.307848   26.600495    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:35:36 -5888.520775  -2.90
iter:   2 03:37:19 -5889.899967  -2.63  -2.33
iter:   3 03:38:54 -5887.958512  -3.39  -2.07
iter:   4 03:40:40 -5887.808831  -4.55  -2.61
iter:   5 03:42:05 -5887.801242c -4.83  -2.83
iter:   6 03:43:44 -5887.765444c -4.50  -2.94
iter:   7 03:45:16 -5887.761477c -5.72  -3.23
iter:   8 03:46:41 -5887.760354c -5.47  -3.39
iter:   9 03:48:12 -5887.761423c -5.91  -3.64
iter:  10 03:49:45 -5887.760918c -6.39  -3.76
iter:  11 03:51:13 -5887.760119c -6.57  -3.95
iter:  12 03:52:40 -5887.760579c -6.83  -3.93
iter:  13 03:54:12 -5887.760459c -7.23  -4.07c
iter:  14 03:56:02 -5887.760380c -7.18  -4.23c
iter:  15 03:58:03 -5887.760260c -6.77  -4.24c
iter:  16 03:59:32 -5887.760245c -8.24c -4.49c

Converged after 16 iterations.

Dipole moment: (-89.138407, 12.225995, 0.285287) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +581.093775
Potential:     -635.075918
External:        +0.000000
XC:            -5832.335186
Entropy (-ST):   -0.917178
Local:           -0.984326
--------------------------
Free energy:   -5888.218834
Extrapolated:  -5887.760245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.87213    0.47111
  0   437      0.90087    0.37552
  0   438      0.97095    0.20580
  0   439      0.99762    0.16151

  1   436      0.52728    1.81294
  1   437      0.57133    1.72372
  1   438      0.60784    1.62481
  1   439      0.78183    0.86377


Fermi level: 0.75441

No gap

Forces in eV/Ang:
  0 Cu   -0.10798   -0.08153   -0.48254
  1 Cu    0.04490    0.14550   -0.33023
  2 Cu   -0.02425    0.03539    0.05971
  3 Cu    0.02552    0.05460   -0.25575
  4 Cu   -0.22448    0.01424    0.23783
  5 Cu   -0.00452    0.03186    0.04674
  6 Cu   -0.05405    0.05552    0.17768
  7 Cu   -0.27728    0.00834    0.15164
  8 Cu    0.01764    0.02066    0.26619
  9 Cu    0.01871   -0.01635   -0.01491
 10 Cu    0.01401   -0.01683   -0.12515
 11 Cu    0.06431   -0.01522    0.37232
 12 Cu    0.01718   -0.00993    0.06010
 13 Cu   -0.03840    0.00200   -0.29074
 14 Cu    0.04276   -0.01494   -0.22850
 15 Cu    0.02309   -0.01668    0.05141
 16 Cu    0.03921    0.02440   -0.07805
 17 Cu    0.10230    0.01814   -0.14808
 18 Cu   -0.03350    0.02140   -0.34286
 19 Cu   -0.03956    0.07898   -0.16351
 20 Cu    0.08272    0.12157    0.13657
 21 Cu    0.20881    0.03050    0.62400
 22 Cu   -0.09580   -0.02649    0.31306
 23 Cu   -0.02870   -0.04328   -0.06170
 24 Cu   -0.23734   -0.02566   -0.51153
 25 Cu    0.07422   -0.18474   -0.30503
 26 Cu   -0.04881    0.00775    0.03935
 27 Cu    0.21177    0.05508   -0.64281
 28 Cu   -0.08824    0.00745    0.19764
 29 Cu   -0.04670   -0.03387    0.06630
 30 Cu   -0.00501   -0.07683    0.17257
 31 Cu   -0.07545   -0.03070    0.12949
 32 Cu    0.08979   -0.01923    0.26106
 33 Cu    0.07956    0.01001    0.04434
 34 Cu   -0.01819    0.00754   -0.03667
 35 Cu    0.02027    0.00363    0.14886
 36 Cu    0.04309    0.00863   -0.01291
 37 Cu    0.03815   -0.01990   -0.20585
 38 Cu   -0.06924    0.00071   -0.20658
 39 Cu   -0.02093    0.01655    0.09910
 40 Cu   -0.00692   -0.01783   -0.04378
 41 Cu   -0.13644    0.00915   -0.09734
 42 Cu    0.19080    0.00313   -0.03138
 43 Cu   -0.02911   -0.08510   -0.16756
 44 Cu    0.08208   -0.13389    0.24759
 45 Cu   -0.02401    0.04113    0.22621
 46 Cu   -0.08617   -0.00269    0.24208
 47 Cu   -0.03996    0.02881   -0.08211
 48 Cu   -0.15126    0.01667   -0.30986
 49 Cu    0.16161    0.11021   -0.64613
 50 Cu    0.00591    0.03082    0.05308
 51 Cu    0.05360    0.06284    0.13811
 52 Cu    0.02285    0.00414    0.01953
 53 Cu    0.07087   -0.01823    0.21826
 54 Cu   -0.03799   -0.00249   -0.03542
 55 Cu   -0.01599   -0.00666   -0.09700
 56 Cu   -0.01663    0.01586   -0.15638
 57 Cu    0.01999    0.05590   -0.12589
 58 Cu   -0.10356    0.06073    0.20649
 59 Cu    0.00480    0.07890    0.20079
 60 Cu   -0.16276    0.01878   -0.20997
 61 Cu    0.07047    0.14119   -0.90937
 62 Cu   -0.13703    0.03423    0.34490
 63 Cu    0.05234   -0.06631    0.12775
 64 Cu   -0.01177   -0.01365   -0.08736
 65 Cu    0.03085   -0.00859    0.25387
 66 Cu   -0.02473    0.00074    0.02949
 67 Cu    0.01335   -0.00322   -0.41261
 68 Cu   -0.00701    0.01970   -0.21326
 69 Cu    0.05242   -0.05673   -0.13749
 70 Cu   -0.08797   -0.05747    0.21912
 71 Cu   -0.09827    0.00063   -0.12339
 72 Cl    0.62385   -0.14518   -0.16090
 73 Cl    0.10199   -0.02628    0.25215
 74 Cl   -0.22490    0.32115   -0.25105
 75 Cl   -0.03937   -0.51200    0.56791
 76 Cl    0.41903    0.10446    0.53365
 77 Cl   -0.02646   -0.02864   -0.32290
 78 Cl    0.27486    0.36491    0.82725
 79 Cl   -0.43189   -0.15143   -0.03195
 80 Cl    0.06932   -0.00382   -0.58813
 81 Cl   -0.00852   -0.16918    0.69042
 82 Cl   -0.19497   -0.04922    0.79923
 83 Cl    0.08300   -0.12378   -0.19214

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |            Cl    |  
 |    Cl    Cl           |  
 |    |                  |  
 |    |  Cu    CCl    Cu |  
 |Cl  |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCCu Cu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CCu   CuCu  Cu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu     Cu   |  
 |    |                  |  
 |   CCu   CuCu  CuCu    |  
 |    |  Cu  CuCu     Cu |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cl     Cl       |  
 |    |             Cl   |  
 |Cu  Cl     CCu         |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.902442   -0.008948    9.758493    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.673950    1.793233   11.228624    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.300816    1.814487   11.176301    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.227871    0.023518    9.672063    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.437890   -0.019545   12.382337    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.293423    1.841998   13.806015    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.686386    1.824623   13.771308    ( 0.0000,  0.0000,  0.0000)
   7 Cu     3.091344   -0.015221   12.395643    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.937934   -0.018480   15.065575    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587419    1.840118   16.497319    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.212248    1.848512   16.559064    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.302631   -0.005925   15.028475    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278287   -0.010019   17.849236    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211977    1.837394   19.344490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.570775    1.839708   19.297946    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.889084   -0.000643   17.846740    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882340   -0.000460   20.597111    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565981    1.835314   21.963581    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.220182    1.814755   22.026271    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.282544   -0.033183   20.613699    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.264450   -0.067410   23.214195    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.096474    1.861017   24.516306    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.519286    1.872221   24.480769    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.901839   -0.020523   23.258196    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.913303    3.641285    9.924232    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.667658    5.609528   11.190686    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.307827    5.553481   11.124769    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.190449    3.690958    9.858483    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.431559    3.696630   12.401547    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.307010    5.538254   13.783839    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.674305    5.563561   13.764721    ( 0.0000,  0.0000,  0.0000)
  31 Cu     3.037328    3.717826   12.428862    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.915999    3.696943   15.064294    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.576723    5.544077   16.482701    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.216614    5.541344   16.524299    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.310406    3.690464   15.085145    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.272030    3.695472   17.874241    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.189461    5.550502   19.293447    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.602611    5.542392   19.286505    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896343    3.686160   17.833577    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892021    3.679490   20.577363    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.619459    5.556743   21.973758    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.153598    5.541306   21.958069    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.281879    3.713030   20.598065    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.268973    3.744453   23.153847    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.307545    5.513337   24.615264    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.706400    5.479275   24.612255    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.902067    3.699314   23.208140    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.936862    1.777308   11.230419    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.473065    0.030134    9.752107    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.641774   -0.045046   12.422000    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.893205    1.830539   13.783379    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823095    1.841856   16.501067    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.534995   -0.005105   15.097588    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.521765   -0.008176   17.897160    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.825974    1.841172   19.283135    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.828103    1.819697   21.976746    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.503430   -0.024024   20.612922    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.531285   -0.069553   23.201993    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.674817    1.871223   24.534081    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.941273    5.564660   11.178599    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.506988    3.650834    9.868356    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.675240    3.673888   12.364174    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.898836    5.545099   13.782547    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.828740    5.550520   16.545974    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.547340    3.698976   15.067617    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.520868    3.697885   17.876312    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.816711    5.544694   19.370905    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.809380    5.536586   22.014425    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.494534    3.698028   20.604683    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.526784    3.718102   23.164104    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.939903    5.499358   24.719088    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.740118    1.469072   26.455489    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.984398    3.833249    7.938551    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.693661    6.136386   26.592666    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.350346   -0.959367    7.893698    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.038902   -0.007818    7.722071    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.093005    5.258703   26.657840    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.714633    4.730912    7.933984    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.107580    1.480497   26.367429    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.334729    2.793844   26.428996    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.402763    2.481152    8.170966    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.711511    1.280169    7.908011    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.434174    5.273831   26.640588    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:01:58 -5911.464234  -1.43
iter:   2 04:03:35 -5929.772767  -1.06  -1.57
iter:   3 04:05:08 -5892.117544  -1.72  -1.57
iter:   4 04:06:48 -5890.253422  -3.10  -2.00
iter:   5 04:08:25 -5890.134478  -4.38  -2.03
iter:   6 04:10:02 -5888.754521  -3.44  -2.03
iter:   7 04:11:42 -5889.259142  -2.72  -2.20
iter:   8 04:13:11 -5888.263355  -3.85  -2.16
iter:   9 04:14:39 -5888.358746  -3.29  -2.38
iter:  10 04:16:15 -5888.396540c -4.40  -2.33
iter:  11 04:17:52 -5887.732466  -3.95  -2.32
iter:  12 04:19:23 -5887.715412  -4.40  -2.78
iter:  13 04:21:00 -5887.708993c -5.51  -2.91
iter:  14 04:22:27 -5887.772557c -4.69  -3.00
iter:  15 04:24:04 -5887.712177c -4.35  -2.78
iter:  16 04:25:33 -5887.718956c -5.29  -3.02
iter:  17 04:27:07 -5887.724359c -4.80  -2.98
iter:  18 04:28:31 -5887.721958c -5.63  -3.05
iter:  19 04:30:17 -5887.701500c -5.20  -3.10
iter:  20 04:31:47 -5887.699643c -6.18  -3.35
iter:  21 04:33:21 -5887.699105c -5.34  -3.54
iter:  22 04:34:51 -5887.699159c -6.72  -3.82
iter:  23 04:36:34 -5887.700674c -6.60  -3.90
iter:  24 04:38:01 -5887.699960c -7.91c -3.86
iter:  25 04:39:37 -5887.699428c -7.19  -4.02c
iter:  26 04:41:04 -5887.699458c -6.86  -4.11c
iter:  27 04:42:32 -5887.699731c -7.33  -4.47c
iter:  28 04:44:01 -5887.699239c -7.38  -4.41c
iter:  29 04:45:42 -5887.699417c -7.92c -4.36c

Converged after 29 iterations.

Dipole moment: (-85.336775, 12.624478, 0.247472) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +576.095575
Potential:     -631.369282
External:        +0.000000
XC:            -5830.928958
Entropy (-ST):   -0.924524
Local:           -1.034490
--------------------------
Free energy:   -5888.161679
Extrapolated:  -5887.699417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.80283    0.61749
  0   437      0.85978    0.40347
  0   438      0.91724    0.24909
  0   439      0.96736    0.15868

  1   436      0.49553    1.81221
  1   437      0.53561    1.73204
  1   438      0.58407    1.59851
  1   439      0.71801    1.02109


Fermi level: 0.72223

No gap

Forces in eV/Ang:
  0 Cu   -0.10499   -0.08426   -0.47848
  1 Cu    0.06717    0.15922   -0.38061
  2 Cu   -0.02265    0.04070    0.08086
  3 Cu    0.07715    0.04752   -0.26294
  4 Cu   -0.27577    0.01924    0.27702
  5 Cu   -0.00761    0.03393    0.05600
  6 Cu   -0.06718    0.06482    0.20306
  7 Cu   -0.33670   -0.00155    0.16360
  8 Cu    0.01785    0.02523    0.30672
  9 Cu    0.02415   -0.01766   -0.01696
 10 Cu    0.01505   -0.02167   -0.14698
 11 Cu    0.07731   -0.01732    0.42203
 12 Cu    0.02199   -0.00885    0.07282
 13 Cu   -0.04487   -0.00005   -0.33306
 14 Cu    0.05389   -0.01676   -0.25675
 15 Cu    0.02487   -0.02191    0.05844
 16 Cu    0.04718    0.02783   -0.09459
 17 Cu    0.12097    0.01897   -0.17338
 18 Cu   -0.03722    0.02660   -0.39800
 19 Cu   -0.04547    0.09393   -0.18190
 20 Cu    0.09811    0.13592    0.15812
 21 Cu    0.24202    0.05238    0.79615
 22 Cu   -0.12196   -0.04041    0.42947
 23 Cu   -0.03317   -0.05946   -0.07929
 24 Cu   -0.26270   -0.02155   -0.51544
 25 Cu    0.10657   -0.23761   -0.35289
 26 Cu   -0.05289    0.01044    0.05606
 27 Cu    0.30282    0.04135   -0.69696
 28 Cu   -0.10533    0.00920    0.20906
 29 Cu   -0.05787   -0.03396    0.08483
 30 Cu   -0.00859   -0.08850    0.19980
 31 Cu   -0.08491   -0.04727    0.14212
 32 Cu    0.10605   -0.01676    0.30027
 33 Cu    0.09047    0.01124    0.05104
 34 Cu   -0.01843    0.01038   -0.04047
 35 Cu    0.02040    0.00328    0.16590
 36 Cu    0.05187    0.00854   -0.01414
 37 Cu    0.04810   -0.02193   -0.23178
 38 Cu   -0.08412    0.00069   -0.23077
 39 Cu   -0.02432    0.02266    0.11407
 40 Cu   -0.00846   -0.01600   -0.05302
 41 Cu   -0.16405    0.00915   -0.10121
 42 Cu    0.23013    0.00697   -0.03162
 43 Cu   -0.03274   -0.10020   -0.19490
 44 Cu    0.09925   -0.15979    0.28937
 45 Cu   -0.02320    0.04810    0.29716
 46 Cu   -0.10934   -0.00114    0.30010
 47 Cu   -0.04945    0.03097   -0.11425
 48 Cu   -0.17247    0.02813   -0.35162
 49 Cu    0.18072    0.11882   -0.68529
 50 Cu   -0.00002    0.04554    0.04777
 51 Cu    0.05828    0.07550    0.16453
 52 Cu    0.02726    0.00476    0.02285
 53 Cu    0.08571   -0.02405    0.24405
 54 Cu   -0.04266   -0.00293   -0.04004
 55 Cu   -0.02105   -0.00702   -0.10454
 56 Cu   -0.02129    0.02224   -0.18538
 57 Cu    0.02295    0.06702   -0.14493
 58 Cu   -0.12488    0.07728    0.23896
 59 Cu    0.01687    0.11402    0.29696
 60 Cu   -0.18440    0.03800   -0.24097
 61 Cu    0.05853    0.15730   -0.99997
 62 Cu   -0.16397    0.05163    0.38540
 63 Cu    0.05805   -0.08033    0.14258
 64 Cu   -0.01386   -0.01666   -0.10561
 65 Cu    0.03772   -0.01214    0.29193
 66 Cu   -0.03005    0.00027    0.03783
 67 Cu    0.01484   -0.00396   -0.47060
 68 Cu   -0.00546    0.02664   -0.25177
 69 Cu    0.06149   -0.06518   -0.15549
 70 Cu   -0.10630   -0.07098    0.25553
 71 Cu   -0.13429    0.00086   -0.07205
 72 Cl    0.81934   -0.17472   -0.26029
 73 Cl    0.11405   -0.08840    0.29400
 74 Cl   -0.25960    0.33824   -0.34197
 75 Cl   -0.03713   -0.29738    0.61409
 76 Cl    0.45497    0.15818    0.60580
 77 Cl   -0.06496    0.01091   -0.36430
 78 Cl    0.24464    0.14071    0.89460
 79 Cl   -0.58335   -0.16325   -0.12162
 80 Cl    0.15314   -0.06610   -0.80844
 81 Cl    0.17713    0.23108    0.77816
 82 Cl   -0.42568   -0.42925    0.78588
 83 Cl    0.06215   -0.13195   -0.23789

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |            Cl    |  
 |    Cl    Cl           |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCCu Cu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu     Cu   |  
 |    |                  |  
 |   CCu   CuCu  CuCu    |  
 |    |  Cu  CuCu     Cu |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cl     Cl       |  
 |    |             Cl   |  
 |Cu  Cl     CCu         |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.906432   -0.007763    9.786516    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.667328    1.799043   11.242005    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.293181    1.817446   11.196568    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.238535    0.020241    9.709587    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.421563   -0.017598   12.403931    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.282693    1.842411   13.823222    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.674453    1.827569   13.790629    ( 0.0000,  0.0000,  0.0000)
   7 Cu     3.070260   -0.013592   12.416764    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.931914   -0.016530   15.083147    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587271    1.841670   16.504162    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.210896    1.848563   16.558833    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.299214   -0.005093   15.049521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278204   -0.008511   17.847999    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211025    1.838888   19.324896    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.572837    1.841183   19.284103    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.889419   -0.000854   17.845200    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883752   -0.001036   20.578522    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568102    1.836922   21.945871    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.217217    1.818740   22.001186    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.282023   -0.029374   20.595350    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.265552   -0.060436   23.195923    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.110448    1.859655   24.500367    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.528863    1.869253   24.470356    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.900886   -0.019089   23.233124    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.916289    3.647742    9.934430    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.661663    5.603159   11.207858    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.299370    5.553515   11.150724    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.206137    3.691087    9.875331    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.415262    3.697029   12.422160    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.294754    5.540488   13.803994    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.663693    5.562396   13.784926    ( 0.0000,  0.0000,  0.0000)
  31 Cu     3.022882    3.716040   12.446763    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.913077    3.697710   15.081880    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.577177    5.544798   16.491162    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.215323    5.542913   16.528478    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.305919    3.691741   15.100008    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.272576    3.695965   17.869893    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.191514    5.550885   19.279884    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.600284    5.543422   19.273809    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896345    3.688343   17.833492    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892387    3.682718   20.561168    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.615537    5.556091   21.955560    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.159166    5.542309   21.941060    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.281431    3.711818   20.581377    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.269595    3.739723   23.141904    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.292594    5.517212   24.590731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.690279    5.487640   24.588196    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.901043    3.699951   23.188901    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.927250    1.785318   11.243964    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.481301    0.025811    9.781167    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.628197   -0.040305   12.439898    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.884304    1.832514   13.801761    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822650    1.842982   16.507462    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.532197   -0.004316   15.111193    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.521004   -0.007042   17.890002    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.825254    1.842384   19.271206    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826728    1.823089   21.957281    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.504394   -0.021381   20.594110    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.529026   -0.062141   23.184323    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.694881    1.868167   24.519332    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.931215    5.562633   11.197155    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511903    3.655832    9.886480    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.657541    3.676803   12.389262    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.889213    5.546144   13.800548    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.827757    5.550759   16.546747    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.542789    3.699303   15.085048    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519809    3.698270   17.871856    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.817282    5.545538   19.349279    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.810867    5.538096   21.992471    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.496473    3.698572   20.587083    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.525071    3.716075   23.150596    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.923501    5.505271   24.683314    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.759272    1.507825   26.446378    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.014499    3.811541    7.947538    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.669335    6.066018   26.569375    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.382069   -0.856285    7.905613    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.060176   -0.010928    7.753057    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.066027    5.284790   26.627086    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.729949    4.610107    7.939960    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.131361    1.518136   26.367852    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.359658    2.684971   26.425280    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.426693    2.610519    8.150630    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.728624    1.135518    7.915512    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.411605    5.298638   26.611349    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:48:59 -5900.763566  -1.71
iter:   2 04:50:41 -5912.747082  -1.41  -1.75
iter:   3 04:52:04 -5890.478703  -2.30  -1.52
iter:   4 04:53:30 -5888.918247  -3.05  -2.07
iter:   5 04:55:03 -5887.896400  -3.73  -2.25
iter:   6 04:56:41 -5887.828341  -4.16  -2.67
iter:   7 04:58:05 -5887.784799c -3.75  -2.78
iter:   8 04:59:32 -5887.780371c -5.01  -3.01
iter:   9 05:01:11 -5887.772017c -4.94  -3.07
iter:  10 05:02:48 -5887.771130c -5.02  -3.25
iter:  11 05:04:21 -5887.777079c -5.33  -3.28
iter:  12 05:05:48 -5887.770717c -5.91  -3.21
iter:  13 05:07:24 -5887.769321c -5.40  -3.40
iter:  14 05:08:50 -5887.769055c -5.58  -3.44
iter:  15 05:10:18 -5887.768923c -6.29  -3.85
iter:  16 05:12:02 -5887.769236c -6.06  -3.94
iter:  17 05:13:38 -5887.768814c -6.73  -3.94
iter:  18 05:15:05 -5887.768781c -6.93  -4.18c
iter:  19 05:16:42 -5887.768903c -8.07c -4.26c

Converged after 19 iterations.

Dipole moment: (-88.173687, 12.319867, 0.280728) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +579.228582
Potential:     -633.649704
External:        +0.000000
XC:            -5831.903651
Entropy (-ST):   -0.917929
Local:           -0.985166
--------------------------
Free energy:   -5888.227867
Extrapolated:  -5887.768903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.85258    0.50395
  0   437      0.88741    0.38420
  0   438      0.95279    0.22009
  0   439      0.98599    0.16299

  1   436      0.51663    1.81295
  1   437      0.56028    1.72468
  1   438      0.59955    1.61756
  1   439      0.76511    0.89365


Fermi level: 0.74376

No gap

Forces in eV/Ang:
  0 Cu   -0.10921   -0.08329   -0.48724
  1 Cu    0.05010    0.15050   -0.34466
  2 Cu   -0.02367    0.03673    0.06710
  3 Cu    0.03940    0.05321   -0.26247
  4 Cu   -0.23866    0.01497    0.25375
  5 Cu   -0.00569    0.03257    0.04732
  6 Cu   -0.05766    0.05822    0.18212
  7 Cu   -0.29338    0.00605    0.15920
  8 Cu    0.01760    0.02188    0.27834
  9 Cu    0.02035   -0.01684   -0.01474
 10 Cu    0.01409   -0.01819   -0.13080
 11 Cu    0.06804   -0.01578    0.38697
 12 Cu    0.01851   -0.00975    0.06279
 13 Cu   -0.04003    0.00157   -0.30362
 14 Cu    0.04595   -0.01544   -0.23712
 15 Cu    0.02350   -0.01821    0.05256
 16 Cu    0.04148    0.02491   -0.08156
 17 Cu    0.10708    0.01855   -0.15730
 18 Cu   -0.03423    0.02256   -0.36101
 19 Cu   -0.04119    0.08303   -0.16696
 20 Cu    0.08634    0.12696    0.14169
 21 Cu    0.21830    0.03547    0.67036
 22 Cu   -0.10211   -0.03182    0.34540
 23 Cu   -0.03014   -0.04705   -0.06757
 24 Cu   -0.24506   -0.02414   -0.51806
 25 Cu    0.08202   -0.19929   -0.31805
 26 Cu   -0.05087    0.00827    0.04371
 27 Cu    0.23670    0.05320   -0.66595
 28 Cu   -0.09265    0.00826    0.20547
 29 Cu   -0.04969   -0.03388    0.06943
 30 Cu   -0.00606   -0.08007    0.17753
 31 Cu   -0.07849   -0.03500    0.13656
 32 Cu    0.09435   -0.01875    0.27234
 33 Cu    0.08234    0.01040    0.04716
 34 Cu   -0.01820    0.00835   -0.03688
 35 Cu    0.02023    0.00365    0.15410
 36 Cu    0.04537    0.00870   -0.01412
 37 Cu    0.04096   -0.02051   -0.21376
 38 Cu   -0.07318    0.00081   -0.21427
 39 Cu   -0.02161    0.01823    0.10267
 40 Cu   -0.00715   -0.01703   -0.04541
 41 Cu   -0.14395    0.00906   -0.10033
 42 Cu    0.20114    0.00460   -0.03418
 43 Cu   -0.03033   -0.08931   -0.17370
 44 Cu    0.08720   -0.14013    0.25632
 45 Cu   -0.02512    0.04250    0.24426
 46 Cu   -0.09308   -0.00191    0.25779
 47 Cu   -0.04337    0.03091   -0.09316
 48 Cu   -0.15750    0.02103   -0.32179
 49 Cu    0.16763    0.11411   -0.66457
 50 Cu    0.00416    0.03480    0.05622
 51 Cu    0.05471    0.06590    0.14342
 52 Cu    0.02415    0.00441    0.02119
 53 Cu    0.07490   -0.01980    0.22555
 54 Cu   -0.03927   -0.00263   -0.03770
 55 Cu   -0.01774   -0.00680   -0.10009
 56 Cu   -0.01774    0.01773   -0.16671
 57 Cu    0.02080    0.05862   -0.12982
 58 Cu   -0.10893    0.06518    0.21354
 59 Cu    0.00901    0.08683    0.22658
 60 Cu   -0.16830    0.02306   -0.21953
 61 Cu    0.06833    0.14780   -0.94070
 62 Cu   -0.14448    0.03892    0.36073
 63 Cu    0.05335   -0.07014    0.12970
 64 Cu   -0.01211   -0.01449   -0.09193
 65 Cu    0.03290   -0.00949    0.26477
 66 Cu   -0.02635    0.00072    0.03113
 67 Cu    0.01351   -0.00346   -0.43005
 68 Cu   -0.00621    0.02167   -0.22675
 69 Cu    0.05495   -0.05888   -0.14132
 70 Cu   -0.09263   -0.06174    0.22766
 71 Cu   -0.10817    0.00064   -0.11278
 72 Cl    0.67476   -0.15257   -0.18353
 73 Cl    0.09253   -0.04541    0.26057
 74 Cl   -0.22970    0.31396   -0.27205
 75 Cl   -0.05178   -0.47155    0.58410
 76 Cl    0.43561    0.11755    0.55499
 77 Cl   -0.03103   -0.00978   -0.33196
 78 Cl    0.28218    0.31525    0.84819
 79 Cl   -0.46907   -0.15486   -0.05028
 80 Cl    0.08963   -0.02834   -0.64202
 81 Cl    0.02528   -0.07505    0.71274
 82 Cl   -0.24053   -0.14744    0.80278
 83 Cl    0.07210   -0.12078   -0.20867

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |            Cl    |  
 |    Cl    Cl           |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCCu Cu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu    Cu  CuCu  |  
 |    |                  |  
 |    CuCu  Cu     Cu    |  
 |  Cu|  CCu   CuCu  Cu  |  
 |    |Cu    Cu    Cu    |  
 |    | Cu               |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu     Cu   |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cu  CuCu     Cu |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cl     Cl       |  
 |    |             Cl   |  
 |Cu  Cl     CCu         |  
 |    |                  |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.901306   -0.010691    9.782658    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.660481    1.804866   11.240928    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.284780    1.823076   11.192206    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.233372    0.020586    9.715007    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.413275   -0.016747   12.420540    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.284924    1.845427   13.817301    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.676690    1.828785   13.797745    ( 0.0000,  0.0000,  0.0000)
   7 Cu     3.064064   -0.012282   12.427115    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.937536   -0.015187   15.088179    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587297    1.839646   16.504032    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.212625    1.849636   16.556532    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.302733   -0.005887   15.060588    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278345   -0.010383   17.847782    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210393    1.839581   19.318749    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.571795    1.840009   19.277466    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.891618    0.000828   17.848598    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884042    0.002189   20.584909    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568930    1.838222   21.938454    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.221511    1.819099   21.991212    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.281375   -0.028210   20.587912    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.267597   -0.054448   23.190916    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.111262    1.859019   24.514437    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.528157    1.868377   24.479222    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.900235   -0.014567   23.235859    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.908905    3.650141    9.920438    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.655678    5.597649   11.210735    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.290638    5.549495   11.149438    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.197897    3.695294    9.867897    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.411755    3.696491   12.429763    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.296432    5.536567   13.796423    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.666682    5.560492   13.791239    ( 0.0000,  0.0000,  0.0000)
  31 Cu     3.016179    3.714957   12.452735    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.916179    3.695535   15.087833    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.581413    5.545692   16.491976    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.213458    5.540951   16.524899    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.310223    3.691576   15.106159    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.273380    3.697089   17.870621    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.189336    5.549347   19.275073    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.602258    5.543645   19.268867    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895309    3.685940   17.837787    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892024    3.679201   20.567405    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.614435    5.556232   21.944440    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.162060    5.542186   21.934444    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.280753    3.710154   20.575765    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.271440    3.734336   23.142764    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.295712    5.519982   24.588983    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.689159    5.488419   24.586715    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.900368    3.695732   23.192968    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.916628    1.786763   11.240172    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.481794    0.027758    9.775511    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.625788   -0.039185   12.449627    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.888615    1.834332   13.805425    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823364    1.842614   16.507347    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.533243   -0.005183   15.116726    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.518445   -0.007756   17.890641    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.825650    1.841880   19.264989    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.828194    1.823304   21.953218    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.504784   -0.020253   20.589884    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.527159   -0.058867   23.184247    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.688258    1.869340   24.517370    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.920257    5.561496   11.200172    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.508791    3.660968    9.865536    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.655134    3.676261   12.400079    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.893819    5.543523   13.807384    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.827676    5.550250   16.548233    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.545154    3.698984   15.089568    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519754    3.698424   17.871416    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.816433    5.545465   19.336542    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.809632    5.538347   21.974205    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.497484    3.696913   20.581449    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.523300    3.712457   23.153010    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.924386    5.506942   24.671804    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.773372    1.492729   26.450776    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.022413    3.815317    7.939925    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.660249    6.102124   26.563540    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.390209   -0.903761    7.914271    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.076403   -0.010388    7.767029    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.064207    5.279421   26.618049    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.742888    4.655485    7.954268    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.127995    1.502995   26.379270    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.357428    2.693178   26.416553    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.443227    2.594151    8.152980    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.727823    1.145139    7.934512    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.416568    5.290413   26.605275    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:19:18 -5889.389859  -2.56
iter:   2 05:20:48 -5891.021639  -2.41  -2.21
iter:   3 05:22:23 -5888.116220  -3.25  -1.99
iter:   4 05:23:55 -5888.066819  -4.03  -2.67
iter:   5 05:25:34 -5888.049853c -4.57  -2.81
iter:   6 05:27:14 -5888.019278c -4.34  -2.91
iter:   7 05:28:40 -5888.010268c -4.90  -3.04
iter:   8 05:30:14 -5888.001931c -5.38  -3.09
iter:   9 05:31:48 -5887.998675c -5.32  -3.40
iter:  10 05:33:18 -5888.000272c -5.83  -3.52
iter:  11 05:34:46 -5887.999189c -5.87  -3.64
iter:  12 05:36:17 -5887.998867c -6.99  -3.82
iter:  13 05:37:46 -5887.998359c -6.88  -3.92
iter:  14 05:39:20 -5887.998054c -6.07  -4.07c
iter:  15 05:40:48 -5887.998641c -6.59  -3.94
iter:  16 05:42:17 -5887.998004c -7.07  -4.08c
iter:  17 05:43:48 -5887.998075c -7.52c -4.43c

Converged after 17 iterations.

Dipole moment: (-87.762579, 11.157121, 0.257568) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +577.956557
Potential:     -632.741085
External:        +0.000000
XC:            -5831.747767
Entropy (-ST):   -0.917163
Local:           -1.007199
--------------------------
Free energy:   -5888.456656
Extrapolated:  -5887.998075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.84672    0.52299
  0   437      0.89100    0.37057
  0   438      0.95253    0.21891
  0   439      0.98274    0.16660

  1   436      0.51872    1.80788
  1   437      0.56346    1.71495
  1   438      0.59570    1.62673
  1   439      0.75937    0.91782


Fermi level: 0.74290

No gap

Forces in eV/Ang:
  0 Cu   -0.11693   -0.08815   -0.44336
  1 Cu    0.04254    0.10942   -0.32402
  2 Cu   -0.00748    0.01968    0.06964
  3 Cu    0.09123    0.02387   -0.29345
  4 Cu   -0.20071    0.01686    0.16665
  5 Cu   -0.00290    0.02001    0.08200
  6 Cu   -0.06386    0.04984    0.16306
  7 Cu   -0.28465    0.00942    0.08560
  8 Cu    0.00800    0.01612    0.26135
  9 Cu    0.02732   -0.01075   -0.00188
 10 Cu    0.00974   -0.02037   -0.12421
 11 Cu    0.05791   -0.01419    0.36146
 12 Cu    0.01841   -0.00466    0.05667
 13 Cu   -0.04122   -0.00045   -0.28752
 14 Cu    0.05416   -0.01241   -0.21633
 15 Cu    0.01595   -0.02286    0.04055
 16 Cu    0.04403    0.01323   -0.12121
 17 Cu    0.10601    0.01596   -0.09997
 18 Cu   -0.05260    0.02535   -0.26863
 19 Cu   -0.03970    0.07902   -0.16164
 20 Cu    0.07278    0.09527    0.13305
 21 Cu    0.19760    0.02911    0.57614
 22 Cu   -0.11630   -0.04114    0.35271
 23 Cu   -0.02279   -0.05705   -0.08405
 24 Cu   -0.23434   -0.02886   -0.46547
 25 Cu    0.06934   -0.15082   -0.30278
 26 Cu   -0.03242    0.02631    0.04818
 27 Cu    0.27053    0.03669   -0.62474
 28 Cu   -0.10445    0.00513    0.15641
 29 Cu   -0.04726   -0.02020    0.11548
 30 Cu   -0.01240   -0.07001    0.17330
 31 Cu   -0.06821   -0.03622    0.07047
 32 Cu    0.09497   -0.01248    0.25868
 33 Cu    0.07037    0.00549    0.05572
 34 Cu   -0.00624    0.01091   -0.02473
 35 Cu    0.01109    0.00433    0.14974
 36 Cu    0.04448    0.00348   -0.02725
 37 Cu    0.04473   -0.01601   -0.19165
 38 Cu   -0.07643   -0.00034   -0.19508
 39 Cu   -0.01574    0.02194    0.08717
 40 Cu   -0.00326   -0.00526   -0.08123
 41 Cu   -0.13647    0.00405   -0.03532
 42 Cu    0.17988   -0.00142    0.01054
 43 Cu   -0.02924   -0.08164   -0.16685
 44 Cu    0.07036   -0.10244    0.22609
 45 Cu   -0.02990    0.04631    0.24501
 46 Cu   -0.08702   -0.00132    0.23569
 47 Cu   -0.03311    0.04540   -0.10785
 48 Cu   -0.13240    0.02541   -0.29376
 49 Cu    0.13839    0.09863   -0.59545
 50 Cu   -0.01449    0.03423   -0.00027
 51 Cu    0.04454    0.05434    0.14415
 52 Cu    0.02538    0.00557    0.02807
 53 Cu    0.07566   -0.01799    0.20245
 54 Cu   -0.02935   -0.00089   -0.05145
 55 Cu   -0.02272   -0.00634   -0.08844
 56 Cu   -0.02247    0.01937   -0.15860
 57 Cu    0.01988    0.05427   -0.13390
 58 Cu   -0.09279    0.04200    0.18679
 59 Cu    0.08901    0.07062    0.28866
 60 Cu   -0.14421    0.02652   -0.20665
 61 Cu    0.04385    0.13839   -0.82115
 62 Cu   -0.15170    0.03548    0.24777
 63 Cu    0.03749   -0.05566    0.12429
 64 Cu   -0.00770   -0.01451   -0.09520
 65 Cu    0.02913   -0.00820    0.25589
 66 Cu   -0.02864   -0.00187    0.02147
 67 Cu    0.01670   -0.00298   -0.39796
 68 Cu    0.00423    0.01003   -0.13696
 69 Cu    0.05275   -0.05289   -0.13057
 70 Cu   -0.08132   -0.03101    0.18942
 71 Cu   -0.12438    0.01385   -0.03646
 72 Cl    0.57443   -0.17064   -0.20206
 73 Cl    0.14845   -0.03864    0.25983
 74 Cl   -0.15961    0.28562   -0.34598
 75 Cl   -0.04611   -0.35591    0.65351
 76 Cl    0.32645    0.09866    0.51695
 77 Cl   -0.00634   -0.03489   -0.32190
 78 Cl    0.25007    0.23958    0.83822
 79 Cl   -0.44591   -0.14744   -0.15276
 80 Cl    0.13663    0.05823   -0.63812
 81 Cl   -0.03777   -0.04950    0.74761
 82 Cl   -0.16032   -0.11639    0.78886
 83 Cl   -0.02818   -0.12817   -0.22287

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |            Cl    |  
 |    Cl    Cl           |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |CuCl        Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CCu     |  
 |    |CuCu    Cu  CuCu  |  
 |    |                  |  
 |  CuCuCuCuCu   CuCu    |  
 |    |CuCu    Cu  CuCu  |  
 |    |                  |  
 |    CuCu  Cu     Cu    |  
 |  Cu|  CCu   CuCu  Cu  |  
 |    |Cu    Cu    Cu    |  
 |    | Cu               |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu     Cu   |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cu  CuCu    Cu  |  
 |    |                  |  
 |  CuCu  Cu Cu Cl Cu    |  
 |    |  Cl      Cu      |  
 |    |              Cl  |  
 |Cu  Cl     CCu         |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.880803   -0.022403    9.767226    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.633095    1.828159   11.236620    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.251175    1.845598   11.174756    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.212718    0.021965    9.736688    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.380125   -0.013339   12.486974    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.293844    1.857491   13.793619    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.685635    1.833647   13.826208    ( 0.0000,  0.0000,  0.0000)
   7 Cu     3.039282   -0.007041   12.468517    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.960022   -0.009813   15.108307    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587400    1.831551   16.503513    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.219540    1.853928   16.547328    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.316810   -0.009064   15.104853    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278909   -0.017871   17.846914    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207866    1.842350   19.294161    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.567629    1.835312   19.250916    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.900414    0.007556   17.862190    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885204    0.015092   20.610457    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572240    1.843418   21.908786    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.238686    1.820536   21.951316    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278784   -0.023553   20.558160    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.275777   -0.030495   23.170888    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.114520    1.856475   24.570717    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.525332    1.864870   24.514686    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.897632    0.003517   23.246798    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.879373    3.659738    9.864467    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.631741    5.575607   11.222242    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.255708    5.533414   11.144297    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.164936    3.712118    9.838162    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.397729    3.694336   12.460174    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.303143    5.520887   13.766138    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.678639    5.552875   13.816493    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.989366    3.710625   12.476624    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.928586    3.686834   15.111646    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.598355    5.549270   16.495230    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205998    5.533104   16.510586    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.327440    3.690914   15.130760    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276595    3.701587   17.873534    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.180627    5.543194   19.255827    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.610155    5.544538   19.249097    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.891168    3.676326   17.854968    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.890569    3.665131   20.592354    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.610027    5.556793   21.899961    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.173638    5.541694   21.907977    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278042    3.703495   20.553320    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278823    3.712789   23.146207    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.308186    5.531060   24.581991    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.684678    5.491539   24.580791    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.897667    3.678855   23.209233    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.874137    1.792542   11.225005    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.483765    0.035548    9.752887    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.616152   -0.034703   12.488542    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.905861    1.841605   13.820078    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.826216    1.841140   16.506889    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.537428   -0.008651   15.138859    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508208   -0.010613   17.893196    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.827232    1.839868   19.240117    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.834059    1.824161   21.936968    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.506345   -0.015739   20.572979    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.519691   -0.045769   23.183944    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.661767    1.874034   24.509522    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.876426    5.556949   11.212239    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.496344    3.681512    9.781760    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.645504    3.674091   12.443344    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.912244    5.533039   13.834731    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.827352    5.548216   16.554178    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.554613    3.697706   15.107646    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519536    3.699042   17.869657    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.813039    5.545171   19.285593    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.804695    5.539349   21.901138    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.501528    3.690274   20.558911    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.516215    3.697984   23.162666    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.927924    5.513628   24.625761    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.829773    1.432345   26.468367    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.054067    3.830422    7.909469    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.623904    6.246549   26.540199    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.422768   -1.093668    7.948906    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.141311   -0.008229    7.822915    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.056926    5.257943   26.581899    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.794644    4.836999    8.011499    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.114533    1.442429   26.424943    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.348506    2.726005   26.381645    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.509362    2.528681    8.162380    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.724620    1.183621    8.010514    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.436416    5.257513   26.580977    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:46:12 -5914.527797  -1.30
iter:   2 05:47:42 -5946.334582  -0.92  -1.59
iter:   3 05:49:09 -5896.863598  -2.11  -1.32
iter:   4 05:50:38 -5901.493839  -2.28  -1.88
iter:   5 05:52:07 -5889.205810  -2.53  -1.70
iter:   6 05:53:32 -5889.148634  -3.65  -2.30
iter:   7 05:55:05 -5889.204273c -3.47  -2.31
iter:   8 05:56:34 -5888.655977  -3.55  -2.32
iter:   9 05:58:02 -5888.670792  -4.01  -2.66
iter:  10 05:59:30 -5888.833076c -4.23  -2.54
iter:  11 06:00:59 -5888.675006c -4.21  -2.43
iter:  12 06:02:24 -5888.597169c -4.47  -2.57
iter:  13 06:03:56 -5888.619864c -4.19  -2.73
iter:  14 06:05:23 -5888.563029c -5.55  -2.73
iter:  15 06:06:52 -5888.572233c -4.51  -2.87
iter:  16 06:08:19 -5888.527759c -4.88  -2.88
iter:  17 06:09:57 -5888.525871c -5.26  -3.25
iter:  18 06:11:28 -5888.525061c -5.19  -3.25
iter:  19 06:12:59 -5888.528318c -5.44  -3.42
iter:  20 06:14:27 -5888.524160c -5.76  -3.39
iter:  21 06:16:17 -5888.526429c -5.82  -3.56
iter:  22 06:18:15 -5888.524205c -5.83  -3.41
iter:  23 06:20:27 -5888.523590c -6.36  -3.90
iter:  24 06:22:00 -5888.523743c -6.47  -3.95
iter:  25 06:23:29 -5888.523817c -7.02  -3.92
iter:  26 06:24:59 -5888.523965c -7.32  -4.25c
iter:  27 06:26:26 -5888.523715c -7.51c -4.34c

Converged after 27 iterations.

Dipole moment: (-85.740924, 7.227094, 0.145362) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +575.612342
Potential:     -631.026850
External:        +0.000000
XC:            -5831.629427
Entropy (-ST):   -0.923452
Local:           -1.018054
--------------------------
Free energy:   -5888.985441
Extrapolated:  -5888.523715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.82475    0.62437
  0   437      0.91112    0.32124
  0   438      0.96095    0.20830
  0   439      0.96894    0.19385

  1   436      0.52948    1.79371
  1   437      0.57496    1.69315
  1   438      0.59355    1.64168
  1   439      0.72886    1.08428


Fermi level: 0.74576

No gap

Forces in eV/Ang:
  0 Cu   -0.16034   -0.09886   -0.29432
  1 Cu    0.00926   -0.03355   -0.24574
  2 Cu    0.04042   -0.03849    0.09157
  3 Cu    0.26508   -0.06339   -0.32320
  4 Cu   -0.05575    0.01459   -0.12057
  5 Cu    0.00271   -0.03316    0.20657
  6 Cu   -0.08593    0.01320    0.08365
  7 Cu   -0.25517    0.01661   -0.15297
  8 Cu   -0.02524   -0.00459    0.19531
  9 Cu    0.06027    0.01322    0.06179
 10 Cu   -0.00277   -0.03098   -0.08919
 11 Cu    0.02181   -0.01250    0.25864
 12 Cu    0.02075    0.01578    0.03287
 13 Cu   -0.04507   -0.00826   -0.22387
 14 Cu    0.08701   -0.00177   -0.13264
 15 Cu   -0.01110   -0.04417   -0.00700
 16 Cu    0.05444   -0.03785   -0.26825
 17 Cu    0.09313    0.00595    0.07841
 18 Cu   -0.11309    0.03700    0.01215
 19 Cu   -0.02889    0.06137   -0.13449
 20 Cu    0.02449   -0.01484    0.10386
 21 Cu    0.09995   -0.00900    0.22411
 22 Cu   -0.17198   -0.08618    0.41521
 23 Cu    0.00192   -0.08591   -0.14391
 24 Cu   -0.19437   -0.02919   -0.28738
 25 Cu    0.02000    0.01978   -0.23529
 26 Cu    0.01797    0.07856    0.05993
 27 Cu    0.38523   -0.03858   -0.45992
 28 Cu   -0.14855   -0.00389    0.01094
 29 Cu   -0.04012    0.03760    0.28605
 30 Cu   -0.03160   -0.02573    0.14985
 31 Cu   -0.02914   -0.04239   -0.12361
 32 Cu    0.10195    0.01094    0.20537
 33 Cu    0.03157   -0.01444    0.10142
 34 Cu    0.04434    0.02055    0.03240
 35 Cu   -0.02156    0.00738    0.13709
 36 Cu    0.04372   -0.01822   -0.08002
 37 Cu    0.06038   -0.00145   -0.10342
 38 Cu   -0.08725   -0.00428   -0.11934
 39 Cu    0.00875    0.03715    0.02649
 40 Cu    0.01549    0.04900   -0.21454
 41 Cu   -0.11525   -0.01716    0.18383
 42 Cu    0.10436   -0.02294    0.14962
 43 Cu   -0.02054   -0.05165   -0.13531
 44 Cu    0.01632    0.02895    0.10833
 45 Cu   -0.04095    0.05463    0.25661
 46 Cu   -0.06790    0.00739    0.15142
 47 Cu    0.00275    0.09615   -0.16523
 48 Cu   -0.04906    0.05756   -0.17526
 49 Cu    0.05691    0.02197   -0.24870
 50 Cu   -0.07582    0.03585   -0.17066
 51 Cu   -0.00197    0.01013    0.14623
 52 Cu    0.02889    0.01025    0.06252
 53 Cu    0.08496   -0.01368    0.11355
 54 Cu    0.00360    0.00691   -0.10831
 55 Cu   -0.04497   -0.00499   -0.04583
 56 Cu   -0.03923    0.02851   -0.14958
 57 Cu    0.01217    0.03459   -0.14766
 58 Cu   -0.03149   -0.04462    0.08000
 59 Cu    0.38083   -0.00168    0.48685
 60 Cu   -0.06138    0.04127   -0.14356
 61 Cu   -0.03211    0.10021   -0.43995
 62 Cu   -0.15949    0.02433   -0.08468
 63 Cu   -0.02802   -0.00218    0.10156
 64 Cu    0.00613   -0.01621   -0.10668
 65 Cu    0.01789   -0.00394    0.22148
 66 Cu   -0.04269   -0.01374   -0.01881
 67 Cu    0.02475   -0.00201   -0.26765
 68 Cu    0.04445   -0.02798    0.16244
 69 Cu    0.04139   -0.02811   -0.09026
 70 Cu   -0.04721    0.08589    0.04178
 71 Cu   -0.16264    0.06141    0.19623
 72 Cl    0.14295   -0.22772   -0.22338
 73 Cl    0.33950    0.01333    0.17781
 74 Cl    0.07300    0.11759   -0.59256
 75 Cl    0.09533    0.15186    0.79322
 76 Cl   -0.20300   -0.04331    0.27718
 77 Cl    0.13705   -0.07948   -0.28294
 78 Cl    0.02289   -0.11280    0.71762
 79 Cl   -0.32624   -0.08885   -0.47427
 80 Cl    0.36741    0.33319   -0.55351
 81 Cl   -0.26488   -0.01229    0.79723
 82 Cl    0.18208    0.00462    0.66368
 83 Cl   -0.43387   -0.13812   -0.30296

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |            Cl    |  
 |    Cl    Cl           |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |CuCl        Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CCu     |  
 |    |CuCu    Cu  CuCu  |  
 |    |                  |  
 |  CuCuCuCuCu   CuCu    |  
 |    |CuCu    Cu  CuCu  |  
 |    |                  |  
 |    CuCu  Cu     Cu    |  
 |  Cu|CuCCu   CuCuCuCu  |  
 |    |      Cu          |  
 |    | Cu               |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu     Cu   |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cu  CuCu    Cu  |  
 |    |                  |  
 |    Cu     Cu Cl Cu    |  
 |  Cu|  CCu     Cu      |  
 |    |              Cl  |  
 |Cu  Cl      Cu         |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.852801   -0.040761    9.735902    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.614326    1.838730   11.214839    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.235305    1.855283   11.178818    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.228574    0.011967    9.744820    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.352996   -0.009954   12.510457    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.299242    1.860853   13.801997    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.681513    1.839041   13.851858    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.994339   -0.000865   12.478878    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.969600   -0.006596   15.145265    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.593424    1.828935   16.510933    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.223674    1.853226   16.531847    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.327830   -0.012217   15.166543    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280789   -0.020047   17.851360    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201381    1.843702   19.249813    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.574211    1.832464   19.216919    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.904677    0.006426   17.870811    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891829    0.017731   20.597407    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583476    1.847407   21.903283    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.236925    1.826254   21.934190    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.274858   -0.013540   20.526097    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282293   -0.015122   23.166454    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.125866    1.851855   24.607900    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.509339    1.852484   24.570607    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.897906    0.007353   23.233853    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.846049    3.664991    9.814588    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.615594    5.566371   11.210905    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.236614    5.531859   11.153086    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.178282    3.718114    9.814687    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.369692    3.692395   12.477920    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.302212    5.515624   13.778468    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.682385    5.544850   13.847487    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.967442    3.703719   12.475085    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.946483    3.681943   15.152246    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.612279    5.549051   16.510258    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205968    5.530510   16.506811    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.336365    3.691321   15.166067    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.282950    3.701654   17.865424    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.183026    5.538848   19.230768    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.604073    5.544375   19.221477    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.889349    3.674785   17.869673    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.891450    3.662920   20.584569    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.593652    5.555178   21.890474    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.193716    5.538504   21.906874    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.274757    3.693584   20.526662    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.283988    3.701570   23.156072    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.309471    5.544601   24.595385    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.676687    5.495083   24.589707    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.897947    3.677752   23.198620    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.839573    1.805098   11.201539    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.486045    0.038320    9.730553    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.602241   -0.028008   12.494993    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.915265    1.846231   13.842837    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.832113    1.842243   16.517206    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.550167   -0.011711   15.167455    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.502900   -0.010868   17.882958    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.823540    1.838321   19.214928    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.833268    1.828127   21.913662    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.508157   -0.010005   20.548698    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511644   -0.041244   23.189870    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.691933    1.873723   24.517654    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.839704    5.556604   11.208750    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.486265    3.703999    9.699565    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.621265    3.675163   12.455950    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.919185    5.527289   13.860874    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.828732    5.544403   16.546742    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.562597    3.696183   15.147259    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.515398    3.697186   17.867286    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.814129    5.544570   19.219113    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.805838    5.536186   21.877057    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.508242    3.683873   20.537527    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.506055    3.697951   23.170108    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.911178    5.526785   24.605904    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.865017    1.368841   26.467187    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.129299    3.843234    7.891900    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.614246    6.349305   26.473739    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.478246   -1.186967    8.029940    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.143355   -0.016597    7.871806    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.059995    5.233512   26.536953    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.790524    4.932599    8.090232    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.107929    1.395572   26.432248    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.355305    2.786573   26.338689    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.538711    2.488689    8.207404    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.736165    1.210416    8.099352    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.403751    5.221472   26.544835    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:28:52 -5905.320515  -1.38
iter:   2 06:30:25 -5929.644260  -1.28  -1.70
iter:   3 06:31:55 -5896.819481  -2.28  -1.41
iter:   4 06:33:24 -5891.265556  -2.91  -1.83
iter:   5 06:34:53 -5890.256094  -3.38  -2.11
iter:   6 06:36:22 -5889.375504  -3.35  -2.25
iter:   7 06:37:50 -5889.291479  -3.52  -2.48
iter:   8 06:39:22 -5889.382259c -4.57  -2.47
iter:   9 06:40:52 -5889.451894c -3.72  -2.44
iter:  10 06:42:21 -5889.201344c -3.79  -2.47
iter:  11 06:43:50 -5889.541496c -4.25  -2.63
iter:  12 06:45:17 -5889.557100c -4.75  -2.37
iter:  13 06:46:49 -5889.181917c -4.02  -2.37
iter:  14 06:48:17 -5889.090085  -4.18  -2.69
iter:  15 06:49:46 -5889.090409c -4.82  -3.05
iter:  16 06:51:14 -5889.079081c -5.10  -2.99
iter:  17 06:52:41 -5889.100621c -4.67  -3.19
iter:  18 06:54:09 -5889.090466c -5.31  -3.03
iter:  19 06:55:38 -5889.075208c -5.30  -3.14
iter:  20 06:57:08 -5889.076079c -6.13  -3.58
iter:  21 06:58:36 -5889.072622c -5.37  -3.52
iter:  22 07:00:05 -5889.072984c -6.39  -3.81
iter:  23 07:01:35 -5889.072755c -6.19  -3.67
iter:  24 07:03:12 -5889.072511c -6.83  -4.16c
iter:  25 07:05:21 -5889.073079c -6.47  -4.14c
iter:  26 07:06:54 -5889.072821c -7.62c -4.28c

Converged after 26 iterations.

Dipole moment: (-87.213021, 7.083234, 0.026897) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +579.942516
Potential:     -634.409336
External:        +0.000000
XC:            -5833.114237
Entropy (-ST):   -0.933074
Local:           -1.025227
--------------------------
Free energy:   -5889.539359
Extrapolated:  -5889.072821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.83270    0.66552
  0   437      0.93150    0.31319
  0   438      0.95745    0.25059
  0   439      0.97183    0.22072

  1   436      0.56019    1.76768
  1   437      0.59409    1.68853
  1   438      0.64242    1.53956
  1   439      0.69742    1.31719


Fermi level: 0.76313

No gap

Forces in eV/Ang:
  0 Cu   -0.11902   -0.05331    0.02390
  1 Cu   -0.01987   -0.06937   -0.12483
  2 Cu    0.00951   -0.05159    0.01504
  3 Cu    0.16945   -0.05606   -0.16681
  4 Cu    0.00666    0.00504   -0.16017
  5 Cu   -0.03408   -0.06185    0.19872
  6 Cu   -0.06356   -0.00428    0.00239
  7 Cu   -0.12343    0.00484   -0.15647
  8 Cu   -0.04057   -0.01380    0.04179
  9 Cu    0.07117    0.02847    0.08602
 10 Cu    0.00260   -0.03611   -0.01252
 11 Cu   -0.00127   -0.00796    0.02235
 12 Cu    0.01232    0.02876   -0.00914
 13 Cu   -0.00544   -0.00561   -0.07078
 14 Cu    0.04928    0.01037    0.00471
 15 Cu   -0.01608   -0.05257   -0.05808
 16 Cu    0.02351   -0.08144   -0.24687
 17 Cu    0.03047   -0.00801    0.09740
 18 Cu   -0.07584    0.01141    0.05778
 19 Cu    0.00002    0.00898   -0.03668
 20 Cu   -0.01824   -0.04362    0.04026
 21 Cu    0.04092   -0.02730   -0.02546
 22 Cu   -0.03059   -0.06728    0.27674
 23 Cu   -0.00259   -0.06248   -0.09984
 24 Cu    0.03765    0.02782   -0.16013
 25 Cu   -0.02832    0.04089   -0.09733
 26 Cu   -0.00494    0.06636    0.03006
 27 Cu    0.26091   -0.03284   -0.23958
 28 Cu   -0.09597    0.00871   -0.04956
 29 Cu   -0.05179    0.07193    0.26217
 30 Cu   -0.04654    0.00215    0.05352
 31 Cu   -0.02833   -0.00531   -0.09555
 32 Cu    0.03383    0.01735    0.04510
 33 Cu    0.00191   -0.02667    0.09878
 34 Cu    0.07180    0.02931    0.07888
 35 Cu   -0.01551    0.00519    0.04139
 36 Cu    0.01437   -0.03727   -0.08342
 37 Cu    0.04828    0.01021    0.00814
 38 Cu   -0.04925   -0.00655    0.01462
 39 Cu    0.03477    0.04156   -0.04470
 40 Cu    0.01807    0.08472   -0.22330
 41 Cu   -0.02561    0.00132    0.16229
 42 Cu   -0.01336   -0.00314    0.09586
 43 Cu    0.00618   -0.00613   -0.06492
 44 Cu   -0.01651    0.05017    0.02971
 45 Cu   -0.06817    0.04098    0.14884
 46 Cu   -0.05008    0.00725    0.09210
 47 Cu   -0.01184    0.06824   -0.07643
 48 Cu    0.04083    0.05730   -0.07820
 49 Cu    0.01688   -0.04987    0.08727
 50 Cu   -0.11417    0.02351   -0.14212
 51 Cu   -0.05753   -0.01843    0.08041
 52 Cu    0.02507    0.00468    0.06351
 53 Cu    0.05698    0.00137   -0.01738
 54 Cu    0.02656    0.01042   -0.12528
 55 Cu   -0.03252    0.00586   -0.00398
 56 Cu   -0.04458    0.01886   -0.06306
 57 Cu    0.00487   -0.00423   -0.09577
 58 Cu    0.03624   -0.00878   -0.00588
 59 Cu    0.27658    0.00818    0.40361
 60 Cu    0.03970    0.00404   -0.09328
 61 Cu    0.06115   -0.00037    0.10630
 62 Cu   -0.11105    0.02114   -0.12953
 63 Cu   -0.07181    0.03859    0.02234
 64 Cu    0.02711   -0.00972   -0.06693
 65 Cu    0.01597   -0.00576    0.06730
 66 Cu   -0.02554   -0.02140   -0.05528
 67 Cu    0.01316   -0.00495   -0.00401
 68 Cu    0.05781   -0.00762    0.16377
 69 Cu    0.00870    0.01011   -0.05402
 70 Cu    0.02746    0.02438    0.00992
 71 Cu   -0.08782    0.04376    0.18295
 72 Cl    0.07102   -0.27347   -0.19453
 73 Cl   -0.13425   -0.07939   -0.06246
 74 Cl    0.05674    0.21585   -0.55668
 75 Cl   -0.00160    0.20233    0.63266
 76 Cl   -0.15609   -0.01886   -0.12347
 77 Cl    0.07153   -0.17402   -0.18585
 78 Cl    0.19364   -0.13494    0.54271
 79 Cl   -0.30859   -0.10766   -0.40510
 80 Cl    0.46654    0.50776   -0.54942
 81 Cl   -0.15971    0.03398    0.63685
 82 Cl    0.23071    0.05361    0.50087
 83 Cl   -0.43928   -0.21026   -0.27176

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |            Cl    |  
 |   Cl     Cl           |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |  Cl        Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu    Cu  CuCu  |  
 |    |                  |  
 |CuCuCuCuCuCu   CuCu    |  
 |    |CuCu    Cu  CuCu  |  
 |    |                  |  
 |    CuCu  Cu     Cu    |  
 |  Cu|CuCCu CuCuCuCuCu  |  
 |    |                  |  
 |    | Cu               |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu           Cu   |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cu  CuCu    Cu  |  
 |    |                  |  
 |    CuCu  Cu  Cl Cu    |  
 |  Cu|  CCu     Cu      |  
 |    |              Cl  |  
 |Cu  Cl      Cu         |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.822227   -0.060806    9.701699    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.593833    1.850273   11.191057    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.217977    1.865857   11.183254    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.245886    0.001050    9.753699    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.323375   -0.006258   12.536097    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.305136    1.864524   13.811146    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.677011    1.844932   13.879866    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.945266    0.005878   12.490191    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.980058   -0.003084   15.185618    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.600001    1.826079   16.519036    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.228189    1.852460   16.514943    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.339862   -0.015660   15.233902    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.282842   -0.022422   17.856215    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194300    1.845179   19.201389    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.581398    1.829355   19.179798    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.909332    0.005192   17.880225    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899063    0.020612   20.583158    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595744    1.851761   21.897274    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.235001    1.832497   21.915490    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.270571   -0.002607   20.491088    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.289408    0.001664   23.161613    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.138256    1.846810   24.648500    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.491877    1.838960   24.631667    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.898206    0.011541   23.219718    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.809664    3.670726    9.760126    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.597963    5.556286   11.198526    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215766    5.530162   11.162681    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.192855    3.724661    9.789056    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.339079    3.690275   12.497297    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.301196    5.509878   13.791932    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.686475    5.536088   13.881328    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.943504    3.696177   12.473404    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.966025    3.676603   15.196576    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.627482    5.548812   16.526666    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205935    5.527678   16.502689    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.346111    3.691765   15.204618    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.289888    3.701727   17.856569    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.185646    5.534102   19.203406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.597432    5.544197   19.191320    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.887362    3.673103   17.885728    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892413    3.660506   20.576069    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.575773    5.553416   21.880115    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.215639    5.535021   21.905669    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.271171    3.682763   20.497555    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.289628    3.689320   23.166844    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.310875    5.559387   24.610009    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.667961    5.498953   24.599443    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.898252    3.676548   23.187032    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.801834    1.818807   11.175916    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.488535    0.041346    9.706167    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.587051   -0.020697   12.502037    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.925532    1.851283   13.867687    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.838552    1.843447   16.528472    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.564077   -0.015053   15.198678    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.497103   -0.011147   17.871779    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819508    1.836632   19.187424    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.832405    1.832458   21.888214    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510135   -0.003744   20.522186    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.502857   -0.036303   23.196341    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.724870    1.873384   24.526535    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.799608    5.556226   11.204939    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.475259    3.728553    9.609818    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.594798    3.676335   12.469714    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.926764    5.521010   13.889419    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.830238    5.540240   16.538622    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.571315    3.694520   15.190511    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510880    3.695161   17.864696    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.815320    5.543914   19.146525    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.807086    5.532731   21.850763    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.515572    3.676885   20.514177    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.494962    3.697916   23.178233    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.892894    5.541151   24.584223    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.903499    1.299502   26.465898    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.211444    3.857224    7.872717    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.603700    6.461502   26.401172    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.538822   -1.288840    8.118419    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.145587   -0.025733    7.925190    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.063347    5.206836   26.487878    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.786025    5.036983    8.176200    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.100719    1.344410   26.440224    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.362728    2.852705   26.291785    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.570758    2.445023    8.256565    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.748772    1.239673    8.196352    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.368084    5.182120   26.505372    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:09:18 -5908.522985  -1.29
iter:   2 07:10:51 -5936.730066  -1.10  -1.66
iter:   3 07:12:21 -5898.718513  -2.37  -1.35
iter:   4 07:13:50 -5898.556136  -2.50  -1.77
iter:   5 07:15:43 -5891.369836  -2.64  -1.80
iter:   6 07:17:35 -5890.280313  -2.93  -2.14
iter:   7 07:19:27 -5889.561596  -4.07  -2.21
iter:   8 07:20:59 -5889.410284  -3.66  -2.40
iter:   9 07:22:28 -5889.619231c -4.14  -2.51
iter:  10 07:24:20 -5889.347489c -4.16  -2.41
iter:  11 07:25:46 -5889.498177c -3.51  -2.58
iter:  12 07:27:19 -5889.325371c -4.72  -2.53
iter:  13 07:28:48 -5889.299075c -4.25  -2.73
iter:  14 07:30:17 -5889.238597c -4.82  -2.79
iter:  15 07:31:44 -5889.273285c -4.77  -3.09
iter:  16 07:33:13 -5889.235980c -5.06  -2.85
iter:  17 07:34:44 -5889.247211c -5.10  -3.27
iter:  18 07:36:14 -5889.233749c -5.03  -3.13
iter:  19 07:37:42 -5889.233045c -5.90  -3.57
iter:  20 07:39:12 -5889.232742c -6.02  -3.62
iter:  21 07:40:41 -5889.232385c -6.05  -3.61
iter:  22 07:42:08 -5889.231905c -6.11  -3.97
iter:  23 07:43:42 -5889.232024c -7.17  -3.98
iter:  24 07:45:09 -5889.231718c -6.74  -4.18c
iter:  25 07:46:38 -5889.231919c -7.60c -4.25c

Converged after 25 iterations.

Dipole moment: (-88.365000, 7.202692, -0.101559) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +591.762390
Potential:     -643.878188
External:        +0.000000
XC:            -5835.627595
Entropy (-ST):   -0.938777
Local:           -1.019138
--------------------------
Free energy:   -5889.701308
Extrapolated:  -5889.231919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.86422    0.62228
  0   437      0.90288    0.46958
  0   438      0.92505    0.39463
  0   439      1.02034    0.17318

  1   436      0.56281    1.80394
  1   437      0.61783    1.68291
  1   438      0.68841    1.44755
  1   439      0.70006    1.39976


Fermi level: 0.78474

No gap

Forces in eV/Ang:
  0 Cu   -0.08122    0.03842    0.48663
  1 Cu   -0.04123   -0.10613    0.00719
  2 Cu   -0.02947   -0.07516   -0.04204
  3 Cu    0.07302   -0.06691    0.01624
  4 Cu    0.07167   -0.00843   -0.20788
  5 Cu   -0.07675   -0.09339    0.18358
  6 Cu   -0.03880   -0.02210   -0.07849
  7 Cu    0.00845   -0.00738   -0.16283
  8 Cu   -0.06055   -0.02835   -0.13316
  9 Cu    0.08735    0.05116    0.10523
 10 Cu    0.01818   -0.04884    0.07438
 11 Cu   -0.02614   -0.00405   -0.25269
 12 Cu    0.00558    0.05031   -0.04356
 13 Cu    0.04420   -0.00662    0.10366
 14 Cu    0.00383    0.02337    0.16496
 15 Cu   -0.02257   -0.06957   -0.10991
 16 Cu   -0.00997   -0.12700   -0.21470
 17 Cu   -0.03746   -0.02267    0.10037
 18 Cu   -0.03353   -0.01751    0.09991
 19 Cu    0.03257   -0.04776    0.08239
 20 Cu   -0.05815   -0.07661   -0.02668
 21 Cu   -0.01837   -0.05466   -0.32587
 22 Cu    0.14057   -0.05161    0.12904
 23 Cu   -0.00725   -0.04521   -0.06175
 24 Cu    0.36753    0.15909    0.06169
 25 Cu   -0.06821    0.05859    0.05857
 26 Cu   -0.02819    0.05611    0.01664
 27 Cu    0.09967   -0.02648   -0.01263
 28 Cu   -0.03402    0.02059   -0.11836
 29 Cu   -0.06469    0.10955    0.23263
 30 Cu   -0.05976    0.03079   -0.04715
 31 Cu   -0.02700    0.03373   -0.06420
 32 Cu   -0.05009    0.02914   -0.13110
 33 Cu   -0.02670   -0.04306    0.08553
 34 Cu    0.10688    0.04370    0.12791
 35 Cu   -0.00779    0.00217   -0.07576
 36 Cu   -0.01504   -0.06222   -0.07553
 37 Cu    0.03714    0.02529    0.13309
 38 Cu   -0.00827   -0.00939    0.17368
 39 Cu    0.05979    0.05579   -0.12134
 40 Cu    0.01969    0.12640   -0.22333
 41 Cu    0.06143    0.01877    0.14340
 42 Cu   -0.13159    0.01822    0.03899
 43 Cu    0.03840    0.04302    0.01438
 44 Cu   -0.04819    0.07594   -0.05142
 45 Cu   -0.08184    0.02782   -0.02197
 46 Cu   -0.04215    0.01242    0.00562
 47 Cu   -0.02218    0.05308    0.00341
 48 Cu    0.13623    0.06796    0.02449
 49 Cu   -0.00563   -0.16923    0.59269
 50 Cu   -0.15167    0.01351   -0.12041
 51 Cu   -0.12284   -0.04687    0.01841
 52 Cu    0.01785   -0.00308    0.05632
 53 Cu    0.02659    0.01908   -0.16715
 54 Cu    0.04797    0.01617   -0.13328
 55 Cu   -0.02091    0.01882    0.05112
 56 Cu   -0.04668    0.00664    0.02759
 57 Cu   -0.00549   -0.04586   -0.03441
 58 Cu    0.10210    0.03413   -0.09908
 59 Cu    0.14854    0.02014    0.30929
 60 Cu    0.14626   -0.03206   -0.03012
 61 Cu    0.34796   -0.15313    1.02695
 62 Cu   -0.05334    0.01873   -0.15679
 63 Cu   -0.11735    0.07955   -0.06871
 64 Cu    0.04740   -0.00299   -0.03699
 65 Cu    0.01376   -0.00999   -0.11078
 66 Cu   -0.01068   -0.03183   -0.08630
 67 Cu   -0.00391   -0.01033    0.30028
 68 Cu    0.07247    0.01155    0.17122
 69 Cu   -0.02990    0.05256   -0.00917
 70 Cu    0.10442   -0.04028   -0.02389
 71 Cu   -0.00034    0.02022    0.16332
 72 Cl   -0.05188   -0.29571   -0.10490
 73 Cl   -0.89955   -0.18585   -0.72728
 74 Cl    0.05888    0.31309   -0.52905
 75 Cl   -0.12579    0.17758    0.41921
 76 Cl   -0.08709    0.03657   -0.73162
 77 Cl   -0.00747   -0.27620   -0.01920
 78 Cl    0.37477   -0.07450    0.35040
 79 Cl   -0.28526   -0.10046   -0.29255
 80 Cl    0.57628    0.64903   -0.49060
 81 Cl   -0.11980   -0.01408    0.34091
 82 Cl    0.30139    0.19343    0.24131
 83 Cl   -0.46075   -0.29219   -0.23061

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |            Cl    |  
 |   Cl     Cl           |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |CuCl        Cu    |  
 |    |                  |  
 |  CuCu CCuCu CuCuCu    |  
 |    |Cu          CuCu  |  
 |    |                  |  
 |  CuCuCuCuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    CuCu  Cu     Cu    |  
 |  Cu|CuCCu CuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |CuCu  CuCu    Cu  |  
 |    |                  |  
 |    CuCu  Cu  Cl Cu    |  
 |  Cu|  CCu     Cu  Cl  |  
 |    |                  |  
 |    Cl      Cu         |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.794162   -0.069597    9.700345    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586207    1.841882   11.165680    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.213290    1.861956   11.168490    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.253087   -0.007948    9.734382    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.324583   -0.006476   12.509898    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.310922    1.858961   13.816136    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.680608    1.844395   13.869389    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.936666    0.007053   12.461993    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.984677   -0.005508   15.181588    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.611732    1.827846   16.526066    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.233345    1.846796   16.510363    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.347596   -0.018335   15.229991    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.285108   -0.020462   17.857472    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195065    1.843781   19.203211    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584489    1.828766   19.187989    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.908949   -0.002775   17.876794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901638    0.012798   20.573128    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.599251    1.851028   21.921496    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.231881    1.831225   21.936362    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.271341   -0.003165   20.497834    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.287470   -0.002703   23.172008    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.131287    1.841291   24.667970    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.484872    1.829114   24.683277    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.898611    0.007119   23.225087    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.818931    3.683118    9.736647    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.589417    5.559839   11.180967    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209525    5.534329   11.149811    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.200145    3.725335    9.768609    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.333640    3.690792   12.481713    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.304971    5.513690   13.801775    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.692449    5.534137   13.876049    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.942337    3.695922   12.447924    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.975325    3.676084   15.192884    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.633161    5.544173   16.536156    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.216921    5.529424   16.508792    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.353689    3.690752   15.204741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.292824    3.695804   17.849256    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.189616    5.533538   19.211335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.593310    5.541978   19.200530    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.891000    3.676637   17.884244    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894358    3.666493   20.566750    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.574556    5.554567   21.906144    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.212504    5.534173   21.926218    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.272984    3.680617   20.498517    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.288473    3.693569   23.178543    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.316684    5.566609   24.635536    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.675548    5.494712   24.630177    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.896962    3.680852   23.193428    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.801408    1.822605   11.152850    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.481455    0.032370    9.715859    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.577404   -0.018803   12.476564    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.927472    1.849368   13.865175    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.844271    1.842690   16.533445    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.577533   -0.015778   15.189579    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.499009   -0.011235   17.859673    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.815715    1.836597   19.189233    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.828786    1.833178   21.891129    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.509593   -0.005584   20.523929    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.508546   -0.038999   23.205543    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.737870    1.879746   24.556894    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.799336    5.559106   11.184839    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.493882    3.724624    9.622125    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.588831    3.676831   12.442058    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.928363    5.522400   13.879512    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.835874    5.537571   16.528121    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.582036    3.691972   15.187675    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.508022    3.691280   17.861023    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.815777    5.541533   19.152289    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.812187    5.530938   21.875113    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.515385    3.676255   20.518752    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.499420    3.697696   23.192082    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.896311    5.545259   24.614715    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.925461    1.201521   26.459245    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.169089    3.863964    7.792656    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.626706    6.609799   26.337539    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.542568   -1.410855    8.191192    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.125565   -0.021879    7.865588    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.076553    5.148641   26.486527    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.777731    5.182871    8.246795    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.059070    1.274732   26.426758    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.371989    3.035179   26.225068    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.566484    2.324831    8.323269    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.744325    1.380605    8.259233    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.332722    5.113956   26.489306    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:49:02 -5897.914681  -1.73
iter:   2 07:50:31 -5956.474800  -1.18  -1.77
iter:   3 07:52:00 -5927.388623  -1.28  -1.43
iter:   4 07:53:28 -5892.131159  -1.99  -1.55
iter:   5 07:55:02 -5890.450910  -3.08  -2.15
iter:   6 07:56:30 -5890.573100  -3.86  -2.31
iter:   7 07:58:01 -5891.590624  -2.79  -2.30
iter:   8 07:59:30 -5889.817204  -3.52  -2.16
iter:   9 08:01:03 -5889.792760  -4.63  -2.68
iter:  10 08:02:37 -5890.388955  -3.70  -2.73
iter:  11 08:04:05 -5889.795228  -3.89  -2.35
iter:  12 08:05:35 -5889.777958  -4.60  -2.79
iter:  13 08:07:03 -5889.732855c -4.28  -2.81
iter:  14 08:08:33 -5889.749028c -4.82  -3.14
iter:  15 08:10:03 -5889.741870c -4.87  -3.04
iter:  16 08:11:32 -5889.728598c -5.45  -3.10
iter:  17 08:13:00 -5889.740602c -5.48  -3.31
iter:  18 08:14:31 -5889.728279c -5.47  -3.17
iter:  19 08:16:03 -5889.728809c -5.73  -3.43
iter:  20 08:17:33 -5889.738893c -5.26  -3.47
iter:  21 08:19:41 -5889.726911c -5.90  -3.22
iter:  22 08:21:12 -5889.726910c -6.84  -3.95
iter:  23 08:22:45 -5889.726526c -6.67  -3.99
iter:  24 08:24:15 -5889.726980c -6.45  -4.02c
iter:  25 08:25:43 -5889.726669c -7.02  -4.15c
iter:  26 08:27:13 -5889.726694c -8.01c -4.40c

Converged after 26 iterations.

Dipole moment: (-86.032997, 10.090063, -0.099818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +589.549371
Potential:     -642.084660
External:        +0.000000
XC:            -5835.642044
Entropy (-ST):   -0.933112
Local:           -1.082804
--------------------------
Free energy:   -5890.193250
Extrapolated:  -5889.726694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.79126    0.78148
  0   437      0.83159    0.59993
  0   438      0.86115    0.48352
  0   439      0.99134    0.15962

  1   436      0.46979    1.88213
  1   437      0.59809    1.63142
  1   438      0.64280    1.47788
  1   439      0.67604    1.33992


Fermi level: 0.74684

No gap

Forces in eV/Ang:
  0 Cu    0.30580    0.08342    0.19394
  1 Cu   -0.00553   -0.03503    0.02882
  2 Cu   -0.03304   -0.05945   -0.04295
  3 Cu   -0.07093   -0.02323    0.04275
  4 Cu    0.02786    0.00315   -0.12745
  5 Cu   -0.09720   -0.06588    0.10165
  6 Cu   -0.03828   -0.01687   -0.08394
  7 Cu    0.04605   -0.01813   -0.06556
  8 Cu   -0.06303   -0.02876   -0.13658
  9 Cu    0.05909    0.03054    0.05492
 10 Cu    0.01652   -0.03375    0.08612
 11 Cu   -0.01159    0.01195   -0.25260
 12 Cu   -0.00048    0.03097   -0.03368
 13 Cu    0.03903   -0.01548    0.09959
 14 Cu   -0.00459    0.01894    0.15075
 15 Cu   -0.00889   -0.04183   -0.08528
 16 Cu   -0.02663   -0.09102   -0.12246
 17 Cu   -0.04624   -0.01556    0.04112
 18 Cu   -0.02429   -0.01509    0.03107
 19 Cu    0.03179   -0.04424    0.09901
 20 Cu   -0.04376   -0.03454   -0.00492
 21 Cu    0.07081    0.01175   -0.26872
 22 Cu    0.20568   -0.04772    0.06726
 23 Cu   -0.00755   -0.03623   -0.01902
 24 Cu    0.44246    0.14201   -0.05718
 25 Cu   -0.04249   -0.01679    0.10083
 26 Cu   -0.01473    0.03035    0.02096
 27 Cu    0.09533   -0.00937    0.02552
 28 Cu   -0.01009    0.00865   -0.08886
 29 Cu   -0.07063    0.08547    0.14088
 30 Cu   -0.07255    0.03217   -0.06954
 31 Cu   -0.03004    0.02533   -0.00093
 32 Cu   -0.06213    0.03404   -0.13445
 33 Cu   -0.03177   -0.02627    0.03113
 34 Cu    0.07979    0.03107    0.09476
 35 Cu   -0.00322   -0.00341   -0.10777
 36 Cu   -0.02851   -0.03701   -0.01934
 37 Cu    0.03377    0.02956    0.10570
 38 Cu    0.00200   -0.00896    0.15405
 39 Cu    0.06018    0.03752   -0.10840
 40 Cu    0.00675    0.09211   -0.12601
 41 Cu    0.07635    0.01426    0.06232
 42 Cu   -0.09860    0.01720   -0.02117
 43 Cu    0.03726    0.04763    0.05353
 44 Cu   -0.02929    0.02528   -0.02440
 45 Cu   -0.08091    0.02989   -0.03516
 46 Cu   -0.04106    0.00876    0.03375
 47 Cu   -0.01427    0.01731    0.03603
 48 Cu    0.12513    0.04694    0.05021
 49 Cu   -0.18874   -0.12706    0.15469
 50 Cu   -0.11201    0.01231   -0.04994
 51 Cu   -0.11090   -0.04179   -0.03698
 52 Cu    0.02542   -0.01237    0.01531
 53 Cu   -0.00208    0.02142   -0.15698
 54 Cu    0.05945    0.00353   -0.06954
 55 Cu    0.00259    0.01158    0.05242
 56 Cu   -0.02695    0.00498    0.05990
 57 Cu    0.00032   -0.04675   -0.00630
 58 Cu    0.08876    0.05390   -0.05957
 59 Cu    0.01610    0.06106    0.14345
 60 Cu    0.12771   -0.03862   -0.00476
 61 Cu   -0.16772   -0.07508    0.28013
 62 Cu   -0.05526    0.01969   -0.06332
 63 Cu   -0.10704    0.07026   -0.10451
 64 Cu    0.05884    0.00304    0.01304
 65 Cu   -0.00695   -0.00943   -0.12674
 66 Cu    0.02112   -0.01231   -0.06058
 67 Cu   -0.00377   -0.00701    0.26787
 68 Cu    0.03089    0.01105    0.09264
 69 Cu   -0.03091    0.06333    0.02327
 70 Cu    0.08378   -0.06307    0.01935
 71 Cu   -0.01745    0.00326    0.04821
 72 Cl    0.03116   -0.16490   -0.13653
 73 Cl   -0.24468   -0.21347    0.04976
 74 Cl   -0.19910    0.26653   -0.57307
 75 Cl    0.30339    0.32793    0.34865
 76 Cl    0.04961    0.10740   -0.16881
 77 Cl   -0.03247   -0.22587    0.01582
 78 Cl   -0.28622   -0.37127    0.43069
 79 Cl   -0.10813    0.02421   -0.15839
 80 Cl    0.45792    0.36170   -0.70486
 81 Cl    0.29915    0.18362    0.36973
 82 Cl   -0.25669   -0.07760    0.35184
 83 Cl   -0.33412   -0.34077   -0.14943

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |            Cl    |  
 |   Cl     Cl           |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |CuCl        Cu    |  
 |    |                  |  
 |  CuCu CCuCu CuCuCu    |  
 |    |Cu          CuCu  |  
 |    |                  |  
 |  CuCuCuCuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    CuCu  Cu     Cu    |  
 |  Cu|CuCuCuCuCuCu CCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |CuCu  CuCu    Cu  |  
 |    |                  |  
 |    CuCu  Cu  Cl Cu    |  
 |  Cu|  CCu     Cu  Cl  |  
 |    |                  |  
 |    Cl      Cu         |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.788204   -0.073550    9.733440    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.564259    1.835143   11.155859    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192989    1.859001   11.160702    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.251911   -0.021451    9.757392    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.313053   -0.003445   12.491565    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.304206    1.853358   13.834711    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.675682    1.844248   13.866721    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.918293    0.010002   12.444659    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.983923   -0.008711   15.177860    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.627785    1.831564   16.541013    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.239530    1.839714   16.510708    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.353473   -0.019343   15.222292    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.287537   -0.016629   17.855740    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197919    1.842307   19.204403    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587766    1.830336   19.200762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.908774   -0.012643   17.868266    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.903340    0.003524   20.547244    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.601273    1.852142   21.943223    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.226678    1.832786   21.952794    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.274823   -0.004768   20.496940    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.283412   -0.005097   23.160393    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.140556    1.834213   24.657430    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.491628    1.813547   24.728020    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.898674    0.005501   23.212503    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.850037    3.712917    9.712445    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.564035    5.560153   11.192421    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.189392    5.537973   11.156764    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.213817    3.728826    9.774814    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.313477    3.690873   12.480970    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.297104    5.520388   13.829532    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.688362    5.533865   13.880678    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.925499    3.695271   12.428484    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.979419    3.677873   15.187682    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.638445    5.538688   16.552623    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.232325    5.532868   16.522085    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.359634    3.689832   15.209425    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.294709    3.688437   17.839236    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.195537    5.534968   19.218062    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.589334    5.539531   19.212259    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.898461    3.682651   17.876457    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.897035    3.675762   20.543245    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580034    5.555236   21.921491    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203189    5.534171   21.931526    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277986    3.681802   20.491230    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.285054    3.697576   23.174937    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.309932    5.581690   24.628311    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.675309    5.498051   24.634497    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895912    3.682824   23.193354    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.794617    1.832318   11.148292    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.457294    0.011489    9.760404    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.545643   -0.011580   12.462298    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.916142    1.846525   13.871718    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.851782    1.841097   16.541851    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.588639   -0.014387   15.178387    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.503933   -0.011303   17.839260    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.811892    1.838081   19.183760    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.824183    1.837786   21.878940    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.508617   -0.008585   20.512857    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.520126   -0.035151   23.190388    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.760388    1.887275   24.567192    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.791812    5.560189   11.188640    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.491171    3.723207    9.645082    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.563924    3.678627   12.418490    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.916346    5.528713   13.875346    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.845159    5.535358   16.519615    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.590615    3.688717   15.182637    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.506053    3.687365   17.850189    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.816312    5.538970   19.162528    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.818605    5.529663   21.889951    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513141    3.680282   20.513645    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.509052    3.694439   23.193446    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.889995    5.556338   24.605414    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.969372    1.111283   26.439818    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.168867    3.847230    7.731759    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.605386    6.754370   26.200994    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.620687   -1.471106    8.313852    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.137057   -0.016712    7.839818    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.061676    5.086652   26.449602    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.754651    5.250730    8.366222    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.038077    1.226393   26.407591    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.426697    3.167158   26.100700    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.613844    2.292528    8.406969    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.738947    1.425607    8.378741    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.258784    5.032593   26.430898    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:29:54 -5899.210606  -1.75
iter:   2 08:31:22 -5928.955706  -1.33  -1.73
iter:   3 08:32:58 -5906.532608  -1.53  -1.57
iter:   4 08:34:26 -5893.629328  -2.28  -1.71
iter:   5 08:35:57 -5891.909739  -3.48  -2.11
iter:   6 08:37:25 -5890.800863  -3.74  -2.29
iter:   7 08:38:56 -5890.695642  -3.43  -2.47
iter:   8 08:40:44 -5890.363536c -3.74  -2.43
iter:   9 08:42:34 -5890.816167  -3.69  -2.71
iter:  10 08:44:01 -5890.548420  -4.37  -2.40
iter:  11 08:45:37 -5890.307680  -3.69  -2.54
iter:  12 08:47:04 -5890.284417c -4.37  -2.87
iter:  13 08:48:41 -5890.309313c -5.09  -3.06
iter:  14 08:50:09 -5890.302692c -4.77  -2.95
iter:  15 08:51:38 -5890.279692c -5.03  -3.07
iter:  16 08:53:12 -5890.277754c -5.60  -3.33
iter:  17 08:54:40 -5890.282919c -4.95  -3.38
iter:  18 08:56:10 -5890.284853c -5.23  -3.25
iter:  19 08:57:37 -5890.276641c -6.18  -3.40
iter:  20 08:59:06 -5890.276626c -7.01  -3.90
iter:  21 09:00:36 -5890.276096c -7.12  -3.92
iter:  22 09:02:05 -5890.276388c -6.69  -3.99
iter:  23 09:03:32 -5890.276743c -6.70  -4.05c
iter:  24 09:05:02 -5890.276019c -6.72  -4.12c
iter:  25 09:06:29 -5890.276475c -6.77  -3.91
iter:  26 09:07:59 -5890.276544c -7.58c -4.35c

Converged after 26 iterations.

Dipole moment: (-84.945632, 13.176454, -0.058666) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +598.381585
Potential:     -649.081055
External:        +0.000000
XC:            -5838.083013
Entropy (-ST):   -0.915754
Local:           -1.036184
--------------------------
Free energy:   -5890.734422
Extrapolated:  -5890.276544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.70857    1.09290
  0   437      0.75926    0.84108
  0   438      0.85973    0.41989
  0   439      0.98972    0.13507

  1   436      0.43539    1.89747
  1   437      0.59221    1.58824
  1   438      0.63439    1.43341
  1   439      0.66371    1.30722


Fermi level: 0.72720

No gap

Forces in eV/Ang:
  0 Cu    0.59924    0.23028    0.07103
  1 Cu    0.06865    0.05986    0.01961
  2 Cu   -0.02339   -0.02561   -0.03485
  3 Cu   -0.11089   -0.03883    0.05233
  4 Cu   -0.02173    0.01542   -0.00202
  5 Cu   -0.10891   -0.02515   -0.00616
  6 Cu   -0.04621   -0.00812   -0.09177
  7 Cu    0.06272   -0.01926    0.05052
  8 Cu   -0.05638   -0.02366   -0.10301
  9 Cu    0.01241   -0.00074   -0.02608
 10 Cu    0.00802   -0.00862    0.06949
 11 Cu    0.00013    0.02798   -0.19899
 12 Cu    0.00477    0.00140   -0.00669
 13 Cu    0.02366   -0.01967    0.06842
 14 Cu   -0.00477    0.00984    0.09826
 15 Cu    0.00964   -0.00124   -0.03751
 16 Cu   -0.03611   -0.03382    0.00931
 17 Cu   -0.04475   -0.00135   -0.04694
 18 Cu   -0.01580   -0.01117   -0.09104
 19 Cu    0.01502   -0.02569    0.11884
 20 Cu   -0.00270    0.01884    0.05548
 21 Cu    0.03453    0.03015   -0.23919
 22 Cu    0.27116   -0.04005   -0.04405
 23 Cu   -0.01393   -0.03052    0.02725
 24 Cu    0.49628    0.21180    0.03067
 25 Cu    0.03649   -0.07473    0.07898
 26 Cu    0.01821   -0.00875    0.04135
 27 Cu    0.07930   -0.00319    0.06611
 28 Cu    0.00955   -0.01310   -0.02889
 29 Cu   -0.06643    0.04702    0.01687
 30 Cu   -0.08755    0.02521   -0.10275
 31 Cu   -0.01943    0.01565    0.08489
 32 Cu   -0.05783    0.02992   -0.10017
 33 Cu   -0.03456    0.00112   -0.05273
 34 Cu    0.02858    0.01123    0.02340
 35 Cu   -0.01419   -0.00830   -0.13461
 36 Cu   -0.02504    0.00097    0.06045
 37 Cu    0.02536    0.02708    0.04183
 38 Cu    0.01243   -0.00518    0.08724
 39 Cu    0.04773    0.00995   -0.06671
 40 Cu   -0.00626    0.03707    0.01270
 41 Cu    0.05580    0.00455   -0.01713
 42 Cu   -0.02002    0.00602   -0.06352
 43 Cu    0.01553    0.03553    0.11342
 44 Cu    0.01852   -0.02495    0.01821
 45 Cu   -0.15843   -0.02772   -0.11708
 46 Cu   -0.09970    0.01064    0.03568
 47 Cu   -0.00178   -0.00136    0.05791
 48 Cu    0.08191    0.02741    0.05221
 49 Cu   -0.31120   -0.13581   -0.04592
 50 Cu   -0.02379   -0.00211    0.03466
 51 Cu   -0.07696   -0.02500   -0.10975
 52 Cu    0.02610   -0.01701   -0.05861
 53 Cu   -0.03890    0.01844   -0.10737
 54 Cu    0.06492   -0.01062    0.02870
 55 Cu    0.02886    0.00270    0.06374
 56 Cu   -0.00095   -0.00226    0.07209
 57 Cu    0.01279   -0.02962    0.04637
 58 Cu    0.04151    0.05743   -0.00488
 59 Cu   -0.01790    0.02968   -0.11826
 60 Cu    0.07850   -0.05381   -0.00085
 61 Cu   -0.38700   -0.09887    0.07453
 62 Cu   -0.04717    0.00690    0.06337
 63 Cu   -0.07532    0.04319   -0.13982
 64 Cu    0.05601    0.01223    0.04194
 65 Cu   -0.03481   -0.00028   -0.11153
 66 Cu    0.05648    0.01316   -0.00663
 67 Cu    0.00175    0.00018    0.17663
 68 Cu   -0.01815    0.00613   -0.01442
 69 Cu   -0.01697    0.05173    0.07208
 70 Cu    0.02443   -0.04748    0.04125
 71 Cu   -0.04031    0.00774   -0.17148
 72 Cl   -0.03644    0.07484   -0.12589
 73 Cl   -0.00848   -0.22323    0.22281
 74 Cl   -0.25490    0.15776   -0.53315
 75 Cl    0.11486    0.07179    0.22372
 76 Cl    0.10850    0.18356    0.04341
 77 Cl   -0.01222   -0.19063    0.10583
 78 Cl   -0.30996   -0.24879    0.37972
 79 Cl    0.19761    0.11799    0.08220
 80 Cl    0.19584    0.12855   -0.67319
 81 Cl    0.17990    0.00172    0.22859
 82 Cl   -0.28394    0.03977    0.28219
 83 Cl   -0.13068   -0.30484    0.02788

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu    CCl   Cu  |  
 |Cl  |CuCl        Cu    |  
 |    |                  |  
 |  CuCu CCuCu CuCuCu    |  
 |    |Cu    Cu    CuCu  |  
 |    |                  |  
 |  CuCuCu CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCu CCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |CCu   CuCu  CuCu  |  
 |    |                  |  
 |    CuCu  Cu  Cl Cu    |  
 |  Cu|  ClCu    Cu  Cl  |  
 |    |                  |  
 |    |Cl     Cl         |  
 |    |           Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.782246   -0.077504    9.766535    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.542312    1.828403   11.146037    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.172687    1.856046   11.152913    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.250736   -0.034953    9.780401    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.301524   -0.000414   12.473232    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.297490    1.847756   13.853286    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.670755    1.844101   13.864054    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.899920    0.012950   12.427325    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.983168   -0.011914   15.174131    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.643838    1.835281   16.555960    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.245716    1.832633   16.511054    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.359350   -0.020351   15.214594    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.289966   -0.012796   17.854008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200773    1.840832   19.205595    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591044    1.831906   19.213534    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.908599   -0.022512   17.859738    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905042   -0.005749   20.521359    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.603295    1.853257   21.964949    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.221476    1.834347   21.969226    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278304   -0.006371   20.496047    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.279354   -0.007491   23.148778    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.149824    1.827135   24.646890    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.498383    1.797980   24.772764    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.898738    0.003883   23.199919    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.881143    3.742716    9.688242    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.538654    5.560466   11.203876    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.169259    5.541616   11.163718    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.227488    3.732318    9.781020    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.293314    3.690954   12.480226    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.289236    5.527085   13.857290    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.684276    5.533594   13.885307    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.908660    3.694619   12.409044    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.983513    3.679663   15.182481    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.643729    5.533203   16.569091    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.247729    5.536311   16.535377    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.365578    3.688912   15.214109    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.296593    3.681069   17.829216    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201458    5.536398   19.224790    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585359    5.537085   19.223988    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.905922    3.688664   17.868669    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.899713    3.685030   20.519739    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585511    5.555905   21.936838    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.193875    5.534169   21.936835    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.282988    3.682987   20.483943    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.281636    3.701582   23.171331    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.303180    5.596772   24.621087    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.675070    5.501390   24.638818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894861    3.684795   23.193279    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.787827    1.842030   11.143734    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.433134   -0.009393    9.804949    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513881   -0.004357   12.448031    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.904812    1.843682   13.878261    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.859292    1.839504   16.550256    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.599745   -0.012997   15.167195    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508857   -0.011371   17.818847    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.808070    1.839566   19.178286    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819580    1.842394   21.866752    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.507641   -0.011587   20.501785    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.531707   -0.031302   23.175233    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.782907    1.894804   24.577491    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.784287    5.561272   11.192441    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.488460    3.721791    9.668038    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.539017    3.680423   12.394921    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.904328    5.535027   13.871181    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.854445    5.533145   16.511109    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.599194    3.685463   15.177599    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.504083    3.683449   17.839355    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.816847    5.536407   19.172767    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.825023    5.528388   21.904789    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510897    3.684309   20.508538    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.518685    3.691183   23.194810    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.883679    5.567417   24.596113    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.013284    1.021044   26.420390    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.168646    3.830496    7.670862    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.584065    6.898941   26.064449    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.698806   -1.531358    8.436513    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.148550   -0.011546    7.814048    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.046799    5.024663   26.412678    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.731571    5.318590    8.485648    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.017085    1.178054   26.388424    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.481405    3.299137   25.976332    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.661204    2.260225    8.490669    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.733570    1.470610    8.498248    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.184846    4.951229   26.372491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:10:24 -5903.474249  -1.72
iter:   2 09:11:50 -6047.573473  -0.37  -1.67
iter:   3 09:13:24 -5938.532173  -0.87  -1.15
iter:   4 09:14:52 -5892.482442  -1.77  -1.51
iter:   5 09:16:20 -5891.602484  -2.94  -2.21
iter:   6 09:17:47 -5891.096943  -3.07  -2.29
iter:   7 09:19:17 -5891.145784  -3.52  -2.39
iter:   8 09:20:47 -5891.026908c -3.51  -2.37
iter:   9 09:22:17 -5890.686529  -3.23  -2.45
iter:  10 09:23:44 -5890.627482c -3.98  -2.64
iter:  11 09:25:14 -5890.545692c -4.58  -2.79
iter:  12 09:26:42 -5890.567272c -4.84  -2.95
iter:  13 09:28:10 -5890.534854c -4.66  -2.88
iter:  14 09:29:43 -5890.536037c -4.51  -3.05
iter:  15 09:31:11 -5890.520851c -5.35  -3.20
iter:  16 09:32:41 -5890.510935c -4.74  -3.43
iter:  17 09:34:08 -5890.517841c -5.73  -3.58
iter:  18 09:36:09 -5890.514651c -5.40  -3.55
iter:  19 09:38:19 -5890.514496c -6.71  -3.63
iter:  20 09:39:52 -5890.517363c -5.82  -3.80
iter:  21 09:41:21 -5890.512944c -6.10  -3.69
iter:  22 09:42:48 -5890.513320c -7.21  -4.06c
iter:  23 09:44:17 -5890.513105c -6.72  -4.16c
iter:  24 09:45:54 -5890.513425c -6.64  -4.08c
iter:  25 09:47:31 -5890.514132c -7.17  -4.39c
iter:  26 09:48:59 -5890.514204c -7.95c -4.47c

Converged after 26 iterations.

Dipole moment: (-81.776764, 17.024923, 0.019509) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +611.096428
Potential:     -659.019673
External:        +0.000000
XC:            -5841.084429
Entropy (-ST):   -0.883067
Local:           -1.064997
--------------------------
Free energy:   -5890.955738
Extrapolated:  -5890.514204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.62653    1.44107
  0   437      0.73052    0.95366
  0   438      0.87335    0.35862
  0   439      0.99984    0.11617

  1   436      0.43553    1.89137
  1   437      0.59593    1.55569
  1   438      0.61381    1.49084
  1   439      0.64382    1.36890


Fermi level: 0.72124

No gap

Forces in eV/Ang:
  0 Cu    0.88015    0.46433    0.05235
  1 Cu    0.13936    0.13844    0.03955
  2 Cu   -0.01835    0.01317   -0.02548
  3 Cu   -0.14448   -0.03880    0.06914
  4 Cu   -0.07376    0.03119    0.13340
  5 Cu   -0.11956    0.01191   -0.11164
  6 Cu   -0.05410    0.00108   -0.10490
  7 Cu    0.07687   -0.01916    0.17685
  8 Cu   -0.05453   -0.01541   -0.06641
  9 Cu   -0.03055   -0.03159   -0.10082
 10 Cu   -0.00045    0.01547    0.05665
 11 Cu    0.00980    0.04307   -0.14659
 12 Cu    0.01065   -0.02842    0.02315
 13 Cu    0.00860   -0.02317    0.03942
 14 Cu   -0.00566    0.00120    0.05034
 15 Cu    0.02990    0.03738    0.00908
 16 Cu   -0.04329    0.01955    0.13170
 17 Cu   -0.05045    0.01170   -0.12655
 18 Cu   -0.00621   -0.00197   -0.21041
 19 Cu   -0.00144   -0.00665    0.13421
 20 Cu    0.04204    0.06444    0.10854
 21 Cu   -0.00359    0.07415   -0.20553
 22 Cu    0.35475   -0.03506   -0.16074
 23 Cu   -0.02488   -0.03144    0.06309
 24 Cu    0.58169    0.28842    0.12017
 25 Cu    0.11377   -0.13824    0.09248
 26 Cu    0.04849   -0.05306    0.07958
 27 Cu    0.06840   -0.00974    0.11551
 28 Cu    0.02477   -0.03419    0.03009
 29 Cu   -0.05882    0.01126   -0.10693
 30 Cu   -0.09988    0.01751   -0.13907
 31 Cu   -0.01481    0.00056    0.16013
 32 Cu   -0.05578    0.02429   -0.06477
 33 Cu   -0.04048    0.02754   -0.13216
 34 Cu   -0.02051   -0.00946   -0.04401
 35 Cu   -0.02250   -0.01527   -0.15900
 36 Cu   -0.02181    0.03873    0.14430
 37 Cu    0.02053    0.02337   -0.02343
 38 Cu    0.01864    0.00144    0.02174
 39 Cu    0.03985   -0.01701   -0.02492
 40 Cu   -0.01595   -0.01369    0.14169
 41 Cu    0.03351   -0.00831   -0.09656
 42 Cu    0.05626   -0.00515   -0.10933
 43 Cu   -0.00714    0.02286    0.16998
 44 Cu    0.06867   -0.07513    0.04705
 45 Cu   -0.24504   -0.08759   -0.22303
 46 Cu   -0.18073    0.02223   -0.00455
 47 Cu    0.00877   -0.02311    0.07759
 48 Cu    0.03662    0.01187    0.08172
 49 Cu   -0.43250   -0.11409   -0.24206
 50 Cu    0.05455   -0.01338    0.13901
 51 Cu   -0.04242   -0.00936   -0.18806
 52 Cu    0.02756   -0.02220   -0.13266
 53 Cu   -0.07471    0.01454   -0.05693
 54 Cu    0.07416   -0.02341    0.12887
 55 Cu    0.05407   -0.00593    0.07540
 56 Cu    0.02638   -0.00724    0.07772
 57 Cu    0.02582   -0.01193    0.09506
 58 Cu   -0.00558    0.06659    0.02744
 59 Cu   -0.04602    0.00996   -0.41731
 60 Cu    0.02846   -0.07071    0.03990
 61 Cu   -0.55380   -0.14328   -0.06046
 62 Cu   -0.04588   -0.00385    0.18963
 63 Cu   -0.04619    0.01818   -0.18215
 64 Cu    0.05520    0.02124    0.06903
 65 Cu   -0.06260    0.01037   -0.09545
 66 Cu    0.09207    0.03601    0.04924
 67 Cu    0.00867    0.00717    0.09100
 68 Cu   -0.06395    0.00171   -0.12777
 69 Cu   -0.00324    0.03946    0.11977
 70 Cu   -0.03560   -0.03025    0.03971
 71 Cu   -0.08914    0.08329   -0.47398
 72 Cl   -0.24597    0.35333   -0.07163
 73 Cl    0.21608   -0.20919    0.37191
 74 Cl   -0.25086   -0.09974   -0.51466
 75 Cl   -0.18175   -0.26184   -0.01084
 76 Cl    0.15529    0.24859    0.22962
 77 Cl    0.00506   -0.14884    0.23593
 78 Cl   -0.26324   -0.12685    0.24109
 79 Cl    0.54476    0.21482    0.41126
 80 Cl   -0.12744   -0.21225   -0.61557
 81 Cl    0.03666   -0.19945    0.07275
 82 Cl   -0.31388    0.13309    0.17567
 83 Cl    0.23146   -0.20231    0.32480

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu    CuCl  Cu  |  
 |Cl  |CuCl  Cu    Cu    |  
 |    |                  |  
 |  CuCu CCuCu CuCuCu    |  
 |    |Cu    Cu    CuCu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCu  CuCu  Cu  |  
 |    |      Cu     Cu   |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |            Cu    |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |CCu   CuCu  CuCu  |  
 |    |                  |  
 |Cu  CuCu  Cu     Cu    |  
 |  Cu|  ClCu    Cu  Cl  |  
 |    |                  |  
 |    |Cl     Cl         |  
 |    |           Cl     |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.864685   -0.029478    9.810969    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.545867    1.832179   11.145720    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.161909    1.851412   11.145065    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.237618   -0.048214    9.799512    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.294174    0.003951   12.464109    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.279242    1.843143   13.857096    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.661567    1.842662   13.844455    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.903108    0.011860   12.426585    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.973609   -0.016678   15.157182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.651492    1.836245   16.555888    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.248587    1.828851   16.520117    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.360944   -0.016184   15.180521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.292538   -0.011548   17.854474    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205036    1.837169   19.219875    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.592250    1.834120   19.235741    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.909758   -0.026362   17.851825    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.900993   -0.012234   20.514835    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597490    1.854100   21.972074    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.216019    1.834340   21.967755    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.281479   -0.010212   20.516879    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.279231   -0.008505   23.154333    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.152830    1.829127   24.607677    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.538804    1.785622   24.778620    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.896468   -0.002891   23.198061    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.966318    3.791977    9.698656    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.536777    5.551988   11.220569    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.165730    5.541152   11.175268    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.244119    3.730905    9.800733    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.286664    3.688160   12.478469    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.277376    5.535449   13.868186    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.669706    5.537189   13.867176    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900985    3.695647   12.408487    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.976867    3.684914   15.163581    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.639501    5.531594   16.565161    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.257528    5.538999   16.542359    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.364191    3.686843   15.194166    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.294658    3.678952   17.836874    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.208039    5.540963   19.233406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584702    5.535516   19.240897    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.915881    3.692445   17.856601    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.900242    3.692207   20.515033    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.595260    5.555646   21.944100    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.188226    5.534146   21.932016    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.286525    3.688268   20.502038    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.284875    3.702118   23.171799    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.272502    5.595088   24.590952    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.657970    5.505497   24.637194    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895167    3.686405   23.201262    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.795400    1.848306   11.152644    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.375426   -0.037776    9.829836    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.499284   -0.001931   12.447296    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.889141    1.839264   13.859588    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.865858    1.836349   16.541670    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.597826   -0.009841   15.146851    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.521349   -0.013175   17.818181    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.810821    1.840589   19.188219    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818304    1.844379   21.868130    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.509036   -0.016135   20.508863    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.541003   -0.024140   23.166122    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.794235    1.899330   24.549313    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.791139    5.555368   11.197544    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.445387    3.699016    9.716905    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.521722    3.681258   12.388914    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.888096    5.543363   13.843627    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.866013    5.534418   16.511584    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.596980    3.684647   15.156757    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512045    3.684178   17.836917    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818159    5.535443   19.204964    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.824245    5.528000   21.913099    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.507548    3.692562   20.522319    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.523927    3.687978   23.197473    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.872908    5.581707   24.550230    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.004857    1.008608   26.396656    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.158554    3.794225    7.655665    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.552336    6.958102   25.927008    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.708926   -1.568744    8.508909    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.164312    0.016671    7.796152    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.039604    4.972677   26.418246    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.712349    5.324700    8.577237    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.048837    1.177670   26.403308    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.520501    3.358354   25.836475    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.672854    2.231034    8.551119    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.715637    1.507665    8.577908    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.154922    4.885549   26.368314    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:51:23 -5911.063915  -1.51
iter:   2 09:52:53 -6026.792646  -0.35  -1.60
iter:   3 09:54:21 -5953.778843  -0.72  -1.21
iter:   4 09:55:51 -5897.991688  -1.56  -1.43
iter:   5 09:57:24 -5893.571470  -2.77  -1.95
iter:   6 09:58:55 -5891.934160  -3.17  -2.17
iter:   7 10:00:25 -5891.487494  -2.94  -2.33
iter:   8 10:01:53 -5891.470569  -3.52  -2.40
iter:   9 10:03:22 -5891.006930  -3.08  -2.46
iter:  10 10:04:46 -5890.985709  -4.40  -2.83
iter:  11 10:06:19 -5890.965809c -4.09  -2.90
iter:  12 10:07:49 -5890.956987c -4.94  -3.08
iter:  13 10:09:43 -5890.959652c -5.51  -3.13
iter:  14 10:11:46 -5890.986974c -4.71  -3.14
iter:  15 10:13:28 -5890.956804c -4.75  -3.00
iter:  16 10:14:50 -5890.951042c -5.35  -3.25
iter:  17 10:16:24 -5890.951565c -5.30  -3.34
iter:  18 10:17:55 -5890.948007c -5.52  -3.53
iter:  19 10:19:26 -5890.947886c -6.27  -3.80
iter:  20 10:21:01 -5890.947982c -6.60  -3.94
iter:  21 10:23:34 -5890.948186c -6.07  -3.99
iter:  22 10:26:12 -5890.947120c -6.72  -4.13c
iter:  23 10:27:39 -5890.947403c -7.83c -4.22c

Converged after 23 iterations.

Dipole moment: (-83.462614, 16.227097, 0.044202) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +617.255590
Potential:     -663.882120
External:        +0.000000
XC:            -5842.820626
Entropy (-ST):   -0.855993
Local:           -1.072249
--------------------------
Free energy:   -5891.375399
Extrapolated:  -5890.947403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.56490    1.61748
  0   437      0.70235    1.03366
  0   438      0.86949    0.33484
  0   439      0.99357    0.10990

  1   436      0.43127    1.88296
  1   437      0.54335    1.67976
  1   438      0.59197    1.52670
  1   439      0.62165    1.41129


Fermi level: 0.70908

No gap

Forces in eV/Ang:
  0 Cu    0.28386    0.18545   -0.26686
  1 Cu    0.13008    0.13389    0.00400
  2 Cu    0.03775    0.08143    0.09113
  3 Cu    0.01997   -0.00983    0.04403
  4 Cu   -0.05341    0.02505    0.14777
  5 Cu   -0.08782    0.03957   -0.13979
  6 Cu   -0.04920    0.01352   -0.06560
  7 Cu    0.01319   -0.01909    0.22545
  8 Cu   -0.03462    0.00889    0.01734
  9 Cu   -0.06434   -0.02916   -0.11793
 10 Cu    0.00124    0.02609    0.00041
 11 Cu   -0.02031    0.02998   -0.01485
 12 Cu    0.02838   -0.03183    0.03332
 13 Cu   -0.00182   -0.00196   -0.02392
 14 Cu   -0.00072   -0.00283   -0.04040
 15 Cu    0.03533    0.04687    0.03734
 16 Cu   -0.02254    0.05181    0.16230
 17 Cu   -0.01206    0.01047   -0.12037
 18 Cu   -0.01658    0.00109   -0.25696
 19 Cu   -0.00998    0.01444    0.06941
 20 Cu    0.09010    0.09687    0.10242
 21 Cu   -0.08186    0.00890   -0.09800
 22 Cu    0.09744    0.00376   -0.22822
 23 Cu   -0.03303   -0.01134    0.02347
 24 Cu    0.04911    0.06093   -0.03345
 25 Cu    0.17356   -0.05355   -0.02285
 26 Cu    0.06805   -0.04658    0.18668
 27 Cu    0.08994   -0.03196    0.09224
 28 Cu    0.00855   -0.04235    0.07110
 29 Cu   -0.05041   -0.02434   -0.15673
 30 Cu   -0.07931    0.00164   -0.09434
 31 Cu    0.00500   -0.02488    0.17140
 32 Cu   -0.03839    0.00568    0.00403
 33 Cu   -0.02059    0.03134   -0.14023
 34 Cu   -0.04544   -0.01407   -0.09238
 35 Cu   -0.04765   -0.00795   -0.08541
 36 Cu    0.01632    0.04272    0.12102
 37 Cu   -0.00160    0.00452   -0.09443
 38 Cu    0.02165    0.00593   -0.07405
 39 Cu    0.00656   -0.02857    0.02230
 40 Cu   -0.01368   -0.04785    0.16357
 41 Cu   -0.01948   -0.01439   -0.09252
 42 Cu    0.09887   -0.00543   -0.10196
 43 Cu   -0.02168   -0.00359    0.13525
 44 Cu    0.10169   -0.07543    0.05419
 45 Cu   -0.41668   -0.20208   -0.19056
 46 Cu   -0.17656   -0.03479    0.16772
 47 Cu   -0.00711   -0.02143    0.03303
 48 Cu   -0.03587   -0.04024    0.04559
 49 Cu   -0.07519   -0.00048   -0.33699
 50 Cu    0.10455   -0.01075    0.13599
 51 Cu   -0.02929    0.02305   -0.16745
 52 Cu    0.01951   -0.00746   -0.14046
 53 Cu   -0.07303   -0.00069    0.04966
 54 Cu    0.05157   -0.01551    0.13882
 55 Cu    0.05736   -0.00515    0.04096
 56 Cu    0.03359   -0.00829    0.03820
 57 Cu    0.02109    0.02243    0.09329
 58 Cu   -0.08329    0.06494    0.01713
 59 Cu    0.28865   -0.24371   -0.24347
 60 Cu   -0.04364   -0.05079    0.04056
 61 Cu   -0.24058   -0.12519   -0.18222
 62 Cu   -0.02954   -0.02236    0.26255
 63 Cu   -0.02556   -0.02150   -0.10231
 64 Cu    0.02037    0.01941    0.01335
 65 Cu   -0.05863    0.02124   -0.01709
 66 Cu    0.08927    0.03108    0.07063
 67 Cu    0.02926    0.01437   -0.04366
 68 Cu   -0.04540   -0.00308   -0.18194
 69 Cu    0.01184   -0.00842    0.09420
 70 Cu   -0.08754    0.01507   -0.04362
 71 Cu    0.18696   -0.03611   -0.19456
 72 Cl    0.06227    0.40557    0.02993
 73 Cl    0.35288   -0.12532    0.37731
 74 Cl   -0.02395   -0.03374   -0.42371
 75 Cl    0.03424    0.01468    0.23054
 76 Cl    0.03569    0.13176    0.28706
 77 Cl    0.08763   -0.04113    0.06090
 78 Cl   -0.32641   -0.11324    0.16898
 79 Cl    0.18249    0.29091    0.18700
 80 Cl   -0.37676   -0.31549   -0.42518
 81 Cl    0.15481   -0.05787    0.25634
 82 Cl   -0.31787    0.06971    0.23154
 83 Cl    0.15100    0.09699    0.03489

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |     Cl     Cl    |  
 |   Cl                  |  
 |    |  Cu    CuCl  Cu  |  
 |Cl  |  Cl  Cu    Cu    |  
 |    |                  |  
 |  CuCu CCuCu   CuCu    |  
 |    |Cu    CuCu  CuCu  |  
 |    |                  |  
 |CuCuCu   CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCu  CuCu  Cu  |  
 |    |      Cu     Cu   |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu  Cu Cu  CuCu    |  
 |    |CCu     Cu  CuCu  |  
 |    |                  |  
 |CuCuCuCu  CuCu   Cu    |  
 |    |  ClCu    Cu  Cl  |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.948524    0.029107    9.850838    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.554407    1.851608   11.157453    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.149821    1.859699   11.163156    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.241241   -0.066006    9.851412    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272796    0.011726   12.483649    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.245631    1.842605   13.859800    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.639729    1.844625   13.833177    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891072    0.010847   12.463620    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.957441   -0.018336   15.155443    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.652160    1.836035   16.549902    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.251245    1.827978   16.528223    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.356451   -0.009246   15.162444    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.298542   -0.012112   17.856823    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208756    1.835585   19.216680    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.594412    1.837075   19.242113    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.915014   -0.025703   17.846768    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896198   -0.014450   20.511151    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592019    1.856907   21.956037    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.207236    1.837024   21.923500    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.283535   -0.010176   20.529136    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.289805    0.005604   23.154138    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.150791    1.825431   24.538422    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.588484    1.772873   24.750403    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.889982   -0.007927   23.179191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.042786    3.847246    9.710093    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.546968    5.540269   11.246623    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.162238    5.536240   11.228226    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.275744    3.725851    9.841091    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.267634    3.681117   12.498365    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.252240    5.542681   13.877263    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.640576    5.540046   13.855548    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.882808    3.692976   12.437764    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.964278    3.690109   15.158710    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.634354    5.533159   16.554070    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.261867    5.541213   16.542255    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.354639    3.685242   15.179533    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.295986    3.680774   17.851612    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.214695    5.545437   19.222185    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585550    5.535435   19.239969    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.925847    3.694418   17.847436    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.900133    3.697003   20.514038    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.599489    5.553543   21.929892    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.195374    5.534138   21.905115    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.287465    3.692162   20.520608    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.298944    3.693167   23.166252    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.181020    5.571216   24.521490    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.610913    5.510295   24.637857    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893670    3.686259   23.199184    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.789981    1.855670   11.176551    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.331663   -0.068973    9.858539    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.485326    0.002416   12.472665    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.863763    1.838814   13.838194    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.873905    1.833948   16.524197    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.586758   -0.006510   15.143250    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.537875   -0.015058   17.825359    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818901    1.842224   19.191629    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819443    1.847603   21.859078    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512884   -0.016168   20.511202    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.538951   -0.004740   23.142192    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.864816    1.864620   24.497558    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.784059    5.541612   11.222190    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.409548    3.663059    9.791082    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.489981    3.680370   12.426544    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.862455    5.550121   13.822198    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.878174    5.537589   16.511897    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.586221    3.686682   15.148317    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.528124    3.687409   17.837762    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.823384    5.536714   19.215867    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.821657    5.527989   21.886304    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.506827    3.699156   20.531270    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.518632    3.686391   23.179867    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.881484    5.593704   24.467950    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.015123    1.060465   26.380150    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.186518    3.735163    7.651236    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.515395    6.978119   25.731471    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.739684   -1.541129    8.622643    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.188259    0.048741    7.805454    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.028665    4.930251   26.403477    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.694449    5.258708    8.686674    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.099911    1.230458   26.430782    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.537897    3.323750   25.664774    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.703461    2.267456    8.625037    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.704939    1.475839    8.687089    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.117210    4.854617   26.337213    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:29:55 -5900.065694  -1.44
iter:   2 10:31:28 -5904.695073  -1.55  -1.77
iter:   3 10:33:11 -5894.086523  -2.12  -1.85
iter:   4 10:34:46 -5892.624978  -2.90  -2.11
iter:   5 10:36:24 -5891.838239  -3.55  -2.28
iter:   6 10:38:04 -5892.064006  -3.18  -2.39
iter:   7 10:39:37 -5891.567921  -3.97  -2.33
iter:   8 10:41:35 -5891.481173  -3.32  -2.56
iter:   9 10:43:18 -5891.624526c -3.84  -2.64
iter:  10 10:44:44 -5891.361081c -3.87  -2.55
iter:  11 10:46:13 -5891.342872c -4.75  -2.87
iter:  12 10:47:42 -5891.342860c -4.73  -2.99
iter:  13 10:49:13 -5891.337369c -4.64  -3.11
iter:  14 10:50:39 -5891.336250c -5.26  -3.21
iter:  15 10:52:10 -5891.341770c -5.28  -3.45
iter:  16 10:53:40 -5891.336394c -5.92  -3.48
iter:  17 10:55:28 -5891.338228c -6.14  -3.66
iter:  18 10:58:00 -5891.337691c -6.37  -3.71
iter:  19 10:59:40 -5891.337838c -6.57  -3.77
iter:  20 11:01:41 -5891.335954c -6.17  -3.80
iter:  21 11:03:16 -5891.337289c -6.16  -3.87
iter:  22 11:04:41 -5891.337424c -7.18  -4.29c
iter:  23 11:06:09 -5891.337451c -7.34  -4.36c
iter:  24 11:07:46 -5891.337438c -7.32  -4.52c
iter:  25 11:09:23 -5891.337788c -7.57c -4.66c

Converged after 25 iterations.

Dipole moment: (-85.536527, 12.602448, 0.005579) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +629.630322
Potential:     -673.437924
External:        +0.000000
XC:            -5846.094653
Entropy (-ST):   -0.819291
Local:           -1.025887
--------------------------
Free energy:   -5891.747433
Extrapolated:  -5891.337788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.52027    1.73175
  0   437      0.67860    1.13995
  0   438      0.86682    0.33582
  0   439      0.99968    0.10146

  1   436      0.42806    1.88395
  1   437      0.47554    1.81978
  1   438      0.57640    1.57293
  1   439      0.59376    1.51172


Fermi level: 0.70677

No gap

Forces in eV/Ang:
  0 Cu   -0.29585    0.06342   -0.26844
  1 Cu    0.07783    0.02681    0.03661
  2 Cu    0.09059    0.07812    0.19252
  3 Cu    0.08126    0.04475    0.07237
  4 Cu    0.02220   -0.01314    0.08048
  5 Cu   -0.02488    0.03598   -0.06449
  6 Cu   -0.04071    0.01461    0.00916
  7 Cu   -0.01050    0.01944    0.11412
  8 Cu   -0.00975    0.02478    0.07097
  9 Cu   -0.06993   -0.00678   -0.09031
 10 Cu    0.00800    0.03258   -0.03715
 11 Cu   -0.07152    0.00775    0.07612
 12 Cu    0.03864   -0.01034    0.02726
 13 Cu    0.00093    0.01872   -0.04922
 14 Cu    0.00625   -0.00153   -0.07660
 15 Cu    0.02700    0.04393    0.04923
 16 Cu    0.00395    0.04686    0.11632
 17 Cu    0.03440    0.00190   -0.09750
 18 Cu   -0.02197    0.00031   -0.21633
 19 Cu   -0.00336    0.01990   -0.00510
 20 Cu    0.10517    0.02659    0.00514
 21 Cu   -0.15560   -0.12290   -0.06800
 22 Cu   -0.13313    0.01446   -0.19725
 23 Cu   -0.04861    0.00914   -0.04219
 24 Cu   -0.40070   -0.01515   -0.05875
 25 Cu    0.13710    0.04004   -0.04318
 26 Cu    0.07442    0.03018    0.18330
 27 Cu    0.02303   -0.03079    0.11946
 28 Cu    0.01459   -0.00662    0.06130
 29 Cu   -0.03011   -0.03737   -0.09871
 30 Cu   -0.04658   -0.00984   -0.01425
 31 Cu    0.02197   -0.00977    0.13301
 32 Cu   -0.03100   -0.01306    0.05239
 33 Cu    0.00419    0.01638   -0.10501
 34 Cu   -0.04324   -0.01349   -0.09943
 35 Cu   -0.07099    0.00581    0.01026
 36 Cu    0.04990    0.02597    0.05269
 37 Cu   -0.02453   -0.01418   -0.08624
 38 Cu    0.03667    0.00519   -0.09378
 39 Cu   -0.02374   -0.02825    0.04827
 40 Cu   -0.01002   -0.05008    0.11047
 41 Cu   -0.04230   -0.01303   -0.02768
 42 Cu    0.06231    0.00976   -0.09797
 43 Cu   -0.01332   -0.01997    0.04576
 44 Cu    0.05963   -0.01612    0.02250
 45 Cu   -0.30570   -0.24965   -0.12515
 46 Cu   -0.06698   -0.07048    0.20401
 47 Cu   -0.05259   -0.00839   -0.05854
 48 Cu   -0.03210   -0.08266    0.04551
 49 Cu    0.37185    0.00535   -0.23550
 50 Cu    0.09370   -0.01656    0.06648
 51 Cu   -0.03659    0.03595   -0.05214
 52 Cu   -0.00799    0.01612   -0.08728
 53 Cu   -0.06467   -0.00454    0.11009
 54 Cu    0.01133    0.00601    0.10777
 55 Cu    0.04459   -0.00182    0.00752
 56 Cu    0.02166   -0.00593   -0.02002
 57 Cu    0.00372    0.04223    0.05571
 58 Cu   -0.11024   -0.01368   -0.00144
 59 Cu    0.36922   -0.34542   -0.10616
 60 Cu   -0.03432   -0.01868    0.03911
 61 Cu    0.13599   -0.14522   -0.23146
 62 Cu    0.03801   -0.04962    0.25497
 63 Cu   -0.00716   -0.04436    0.03513
 64 Cu   -0.03070    0.01022   -0.03461
 65 Cu   -0.05158    0.02334    0.04955
 66 Cu    0.05087    0.01357    0.06381
 67 Cu    0.03724    0.01346   -0.11435
 68 Cu    0.01030    0.01633   -0.14638
 69 Cu    0.01687   -0.04782    0.01317
 70 Cu   -0.02949    0.00673   -0.09731
 71 Cu    0.23240   -0.18648   -0.01344
 72 Cl    0.29508    0.28556    0.14060
 73 Cl    0.33551    0.00855    0.37708
 74 Cl    0.19244    0.17818   -0.24374
 75 Cl   -0.07285   -0.08239    0.06566
 76 Cl   -0.06275    0.00274    0.18453
 77 Cl    0.19932    0.02891   -0.01822
 78 Cl   -0.14771    0.11013   -0.05003
 79 Cl   -0.21467    0.17504    0.01385
 80 Cl   -0.41349   -0.02786   -0.16450
 81 Cl   -0.05066   -0.22971    0.15977
 82 Cl   -0.05340    0.18591    0.09453
 83 Cl    0.03189    0.25587   -0.02231

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |     Cl     Cl    |  
 |   Cl                  |  
 |    |  Cu    Cu    Cu  |  
 |Cl  |  Cl  Cu  Cl      |  
 |    |                  |  
 |  CuCu CCuCu   CuCu    |  
 |    |Cu    CuCu  CuCu  |  
 |    |                  |  
 |CuCuCu   CCuCu CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCu  Cu  |  
 |    |            Cu    |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu    Cu  CuCu  |  
 |    |                  |  
 |CuCuCuCul CuCu   Cu    |  
 |    |    Cu   Cu   Cl  |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.975952    0.077441    9.831825    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.567405    1.868410   11.156790    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.150341    1.874085   11.182727    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.247467   -0.074419    9.875923    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.261592    0.014751   12.504219    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.227892    1.845623   13.846605    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.627097    1.847326   13.823384    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.881968    0.013141   12.492962    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.952483   -0.016977   15.161379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.647384    1.833270   16.534548    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.256478    1.830855   16.526992    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.351952   -0.005227   15.163120    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.306920   -0.015059   17.862833    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210500    1.835894   19.206360    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.596766    1.836915   19.236089    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.923149   -0.020303   17.852167    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893759   -0.011471   20.529677    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592717    1.858876   21.938557    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202292    1.837561   21.875752    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.284136   -0.008029   20.538895    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.308872    0.019420   23.164014    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.128523    1.809730   24.502181    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.604724    1.762302   24.739816    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.880499   -0.009529   23.175462    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.052287    3.887450    9.691606    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.566427    5.533008   11.249123    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.166587    5.535663   11.267315    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.292408    3.721435    9.863705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.258930    3.675651   12.508463    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.239185    5.541739   13.863642    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.623423    5.539324   13.843234    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873426    3.689944   12.465316    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.958966    3.690094   15.163080    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.635524    5.535364   16.534695    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.261009    5.539199   16.528344    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.347390    3.684159   15.172096    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.302885    3.684396   17.867832    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.216078    5.545345   19.207271    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.590628    5.535327   19.230649    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.930162    3.690470   17.850570    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.898709    3.693783   20.533568    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.595796    5.551183   21.922099    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.209160    5.534371   21.882561    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.286433    3.690899   20.540063    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.315328    3.682727   23.175598    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.100747    5.531222   24.483544    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.578097    5.502705   24.677561    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.886584    3.683431   23.201132    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.780048    1.853690   11.182424    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.334467   -0.089780    9.830196    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.489456    0.002485   12.491216    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.851066    1.841712   13.814465    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.880732    1.833677   16.503226    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.577649   -0.006028   15.151378    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.549157   -0.016302   17.843581    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.828809    1.841769   19.193385    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.823082    1.847878   21.859174    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.516064   -0.012678   20.522121    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.525759    0.005920   23.140305    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.939939    1.811422   24.464332    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.772717    5.529083   11.229369    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.388834    3.625108    9.786780    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.477722    3.673550   12.472159    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.852937    5.548089   13.808722    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.884822    5.539307   16.508033    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.578530    3.689671   15.149622    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.544258    3.690083   17.846634    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.830056    5.538241   19.204560    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820631    5.528943   21.852934    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.508839    3.697345   20.541601    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511794    3.682142   23.171318    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.910346    5.582372   24.423596    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.046646    1.078191   26.390228    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.229467    3.709276    7.674770    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.518208    7.091501   25.566739    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.737366   -1.631752    8.706838    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.187353    0.074902    7.821258    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.063304    4.879850   26.405693    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.661162    5.330037    8.769093    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.094517    1.242264   26.459868    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.503333    3.391896   25.512527    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.718345    2.177721    8.707411    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.678531    1.567306    8.781789    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.100857    4.827386   26.331537    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:11:57 -5893.289815  -1.62
iter:   2 11:13:37 -5893.505053  -2.30  -2.13
iter:   3 11:15:22 -5891.885751  -2.99  -2.24
iter:   4 11:16:48 -5891.977160  -3.53  -2.49
iter:   5 11:18:16 -5891.770712c -3.62  -2.46
iter:   6 11:19:52 -5891.676073c -3.28  -2.62
iter:   7 11:21:31 -5891.615595c -3.89  -2.79
iter:   8 11:23:10 -5891.604101c -4.82  -3.00
iter:   9 11:24:36 -5891.610026c -4.17  -3.07
iter:  10 11:26:13 -5891.610480c -4.47  -3.20
iter:  11 11:27:45 -5891.600479c -5.39  -3.19
iter:  12 11:29:13 -5891.601705c -4.95  -3.29
iter:  13 11:30:40 -5891.594822c -5.26  -3.30
iter:  14 11:32:06 -5891.597549c -5.44  -3.59
iter:  15 11:33:39 -5891.595606c -5.81  -3.76
iter:  16 11:35:07 -5891.595463c -5.92  -3.66
iter:  17 11:36:38 -5891.594708c -6.43  -4.03c
iter:  18 11:38:33 -5891.594502c -6.10  -4.10c
iter:  19 11:40:34 -5891.594985c -6.99  -4.24c
iter:  20 11:42:04 -5891.594939c -7.34  -4.35c
iter:  21 11:43:34 -5891.595158c -6.62  -4.46c
iter:  22 11:45:34 -5891.594969c -7.46c -4.60c

Converged after 22 iterations.

Dipole moment: (-83.977782, 10.459627, -0.098439) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +641.742093
Potential:     -682.906287
External:        +0.000000
XC:            -5849.038187
Entropy (-ST):   -0.764115
Local:           -1.010530
--------------------------
Free energy:   -5891.977026
Extrapolated:  -5891.594969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.54733    1.73581
  0   437      0.71195    1.11760
  0   438      0.90718    0.30479
  0   439      1.02856    0.10140

  1   436      0.44700    1.89428
  1   437      0.46154    1.87874
  1   438      0.55902    1.70781
  1   439      0.61231    1.54857


Fermi level: 0.73558

No gap

Forces in eV/Ang:
  0 Cu   -0.47836   -0.05493   -0.07658
  1 Cu    0.03209   -0.08472    0.18340
  2 Cu    0.09033   -0.01035    0.20035
  3 Cu    0.05923    0.11108    0.15539
  4 Cu    0.08326   -0.04439   -0.02858
  5 Cu    0.00819   -0.00611    0.04868
  6 Cu   -0.04136    0.00435    0.06017
  7 Cu    0.01308    0.02070   -0.05480
  8 Cu   -0.00669    0.02612    0.05309
  9 Cu   -0.03841    0.01939   -0.02428
 10 Cu    0.00543    0.02465   -0.03670
 11 Cu   -0.09127   -0.01196    0.06130
 12 Cu    0.03009    0.01538   -0.01299
 13 Cu    0.01500    0.02506   -0.04311
 14 Cu    0.01621    0.00628   -0.05491
 15 Cu    0.01007    0.01908    0.01222
 16 Cu    0.01164    0.00510   -0.01087
 17 Cu    0.03614   -0.01805   -0.03099
 18 Cu   -0.01658   -0.00133   -0.06222
 19 Cu    0.01335    0.00671   -0.05529
 20 Cu    0.10497   -0.14775   -0.14434
 21 Cu   -0.13084   -0.08986   -0.08876
 22 Cu   -0.13321   -0.03054    0.01657
 23 Cu   -0.05708   -0.03766   -0.09822
 24 Cu   -0.45456   -0.07614    0.07992
 25 Cu    0.06709    0.09572    0.05628
 26 Cu    0.05751    0.06780    0.05068
 27 Cu   -0.06253    0.01673    0.14824
 28 Cu    0.02578    0.03129    0.01824
 29 Cu   -0.02545   -0.00743    0.02798
 30 Cu   -0.01963    0.00375    0.04436
 31 Cu    0.04080    0.01368    0.05304
 32 Cu   -0.03778   -0.01290    0.04535
 33 Cu    0.01072    0.00151   -0.02708
 34 Cu   -0.01844   -0.00012   -0.03972
 35 Cu   -0.07199    0.01477    0.05098
 36 Cu    0.05078    0.00060   -0.03500
 37 Cu   -0.02252   -0.01976   -0.03159
 38 Cu    0.04610    0.00447   -0.04180
 39 Cu   -0.02511   -0.00988    0.02154
 40 Cu   -0.00752   -0.00494   -0.01529
 41 Cu   -0.01899   -0.01397    0.05639
 42 Cu   -0.02771    0.02441   -0.05595
 43 Cu    0.00777   -0.00722   -0.05072
 44 Cu    0.01190    0.00578   -0.04465
 45 Cu    0.01169    0.03310   -0.02203
 46 Cu    0.08795   -0.06733    0.13223
 47 Cu   -0.10400   -0.05414   -0.15715
 48 Cu    0.00254   -0.05989    0.18363
 49 Cu    0.40065   -0.04331    0.09359
 50 Cu    0.02474   -0.00331   -0.03279
 51 Cu   -0.04435    0.01220    0.07335
 52 Cu   -0.03288    0.02452   -0.00141
 53 Cu   -0.04400   -0.00614    0.08323
 54 Cu   -0.01667    0.02215    0.01954
 55 Cu    0.02385    0.00365   -0.01303
 56 Cu    0.01329   -0.00603   -0.05707
 57 Cu   -0.00272    0.03048   -0.00522
 58 Cu   -0.06014   -0.09265   -0.14993
 59 Cu    0.05562   -0.01413    0.12822
 60 Cu    0.00107   -0.01419    0.11684
 61 Cu    0.29510   -0.07758   -0.06957
 62 Cu    0.07897   -0.00620    0.07180
 63 Cu   -0.01519   -0.03104    0.11925
 64 Cu   -0.05314    0.00390   -0.04181
 65 Cu   -0.03678    0.00670    0.07609
 66 Cu    0.00105   -0.00341    0.01654
 67 Cu    0.03084    0.00629   -0.07455
 68 Cu    0.05499    0.03689   -0.02162
 69 Cu    0.01774   -0.04285   -0.07079
 70 Cu    0.04677   -0.00647   -0.30397
 71 Cu    0.09386   -0.13206    0.07871
 72 Cl    0.13716    0.31005    0.16012
 73 Cl    0.18585    0.01675    0.22371
 74 Cl    0.12566   -0.26056   -0.23561
 75 Cl    0.09510    0.02924   -0.14034
 76 Cl   -0.13993   -0.09328   -0.04301
 77 Cl    0.04740    0.21360    0.06576
 78 Cl   -0.12243    0.12343   -0.19664
 79 Cl   -0.16194    0.25786   -0.05523
 80 Cl   -0.03611   -0.31065   -0.02091
 81 Cl    0.07539   -0.17118   -0.04039
 82 Cl   -0.02607    0.15607   -0.15891
 83 Cl   -0.06983    0.35180    0.02536

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    | Cu     Cu     Cu |  
 |Cl  |  Cl  Cu Cl       |  
 |    |                  |  
 |  CuCu CCuCu   CuCu    |  
 |    |Cu    CuCu  CuCu  |  
 |    |                  |  
 |CuCuCu  CuCuCu CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |            Cu    |  
 |    |                  |  
 |  CuCu CCuCu CuCuCu    |  
 |    |Cu          CuCu  |  
 |    |                  |  
 |CuCuCuCul Cu     Cu    |  
 |    |    Cu    Cu  Cl  |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.957600    0.111131    9.814038    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.592115    1.873237   11.201690    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.173316    1.882611   11.232503    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.259274   -0.056665    9.903895    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.271143    0.009707   12.529051    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.214840    1.848873   13.842265    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.612797    1.848694   13.832651    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892959    0.014655   12.522027    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.943449   -0.011278   15.170342    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.628393    1.832907   16.516045    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.254410    1.840201   16.527914    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.329778   -0.002105   15.166428    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.312953   -0.016169   17.862582    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212737    1.840251   19.198294    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.596997    1.838156   19.221763    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.928166   -0.008179   17.857858    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891244   -0.004945   20.547024    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593461    1.857041   21.900208    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.199700    1.836976   21.819626    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.284881   -0.006777   20.534971    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.330822    0.012758   23.147281    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.099025    1.794516   24.449732    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.608106    1.765114   24.681300    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.867815   -0.012544   23.158783    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.002685    3.887238    9.720711    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.599866    5.538400   11.268192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.188765    5.541150   11.305095    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.294045    3.716653    9.895195    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.268594    3.676909   12.519554    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.227025    5.539662   13.851533    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.606410    5.542028   13.843752    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880732    3.691760   12.512603    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.941919    3.689421   15.171068    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.630117    5.540848   16.510729    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.248166    5.537317   16.511375    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.326205    3.686480   15.168407    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.309510    3.691713   17.879718    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.210459    5.543855   19.191971    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.602591    5.538040   19.215872    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.925946    3.684645   17.854243    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895337    3.688385   20.549380    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592786    5.548132   21.907704    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.214952    5.538764   21.851166    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.284540    3.691899   20.546192    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.324714    3.675780   23.163572    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.049413    5.498058   24.447434    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.560275    5.492853   24.695395    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.871172    3.675152   23.176338    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.786435    1.840152   11.228366    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.402651   -0.097046    9.813051    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.509107   -0.002248   12.514906    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.837320    1.845839   13.811345    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.874151    1.837343   16.485850    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.554201   -0.005743   15.170147    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.551956   -0.013962   17.867716    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.840462    1.842026   19.196894    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.829043    1.844938   21.861202    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.518010   -0.006112   20.527802    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.507121    0.002264   23.116428    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.980129    1.770289   24.448990    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.778938    5.517978   11.260403    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.412779    3.590796    9.796662    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.492242    3.668078   12.534476    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.845297    5.542590   13.822901    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.875995    5.543666   16.510842    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.558915    3.695166   15.158679    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.555826    3.694751   17.857330    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.836800    5.542270   19.193380    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.822734    5.536306   21.816491    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512105    3.691887   20.535945    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511527    3.679012   23.118703    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.934956    5.552037   24.398956    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.051942    1.219127   26.426455    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.270264    3.691688    7.765856    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.536620    6.974034   25.537818    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.695536   -1.563251    8.646270    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.176695    0.077633    7.847226    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.085474    4.931098   26.434416    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.649875    5.248153    8.702833    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.105211    1.341645   26.480501    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.452297    3.242945   25.509958    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.708296    2.200416    8.678306    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.674432    1.527870    8.728507    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.126442    4.922707   26.364816    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:48:00 -5907.692486  -1.33
iter:   2 11:49:39 -5953.855053  -1.31  -1.78
iter:   3 11:51:19 -5895.859512  -1.83  -1.36
iter:   4 11:52:45 -5893.911050  -2.99  -2.05
iter:   5 11:54:15 -5894.291934  -2.72  -2.17
iter:   6 11:55:56 -5892.041261  -2.98  -2.14
iter:   7 11:57:28 -5891.832442  -3.75  -2.46
iter:   8 11:58:52 -5891.745131c -3.76  -2.60
iter:   9 12:00:26 -5891.724889c -3.93  -2.79
iter:  10 12:01:55 -5891.692113c -4.45  -2.95
iter:  11 12:03:30 -5891.696353c -4.58  -3.02
iter:  12 12:05:01 -5891.688198c -5.06  -3.18
iter:  13 12:06:43 -5891.698648c -5.11  -3.26
iter:  14 12:08:15 -5891.694807c -5.08  -3.16
iter:  15 12:09:46 -5891.685486c -5.16  -3.36
iter:  16 12:11:25 -5891.686694c -5.86  -3.58
iter:  17 12:12:53 -5891.685642c -5.88  -3.60
iter:  18 12:14:18 -5891.685760c -5.82  -3.58
iter:  19 12:15:58 -5891.685536c -6.90  -3.74
iter:  20 12:17:23 -5891.684525c -5.57  -3.78
iter:  21 12:19:04 -5891.685704c -6.78  -4.08c
iter:  22 12:20:31 -5891.685128c -7.09  -4.18c
iter:  23 12:22:06 -5891.685508c -6.48  -4.32c
iter:  24 12:23:36 -5891.685394c -6.80  -4.29c
iter:  25 12:25:16 -5891.685329c -7.27  -4.53c
iter:  26 12:26:46 -5891.685343c -7.88c -4.56c

Converged after 26 iterations.

Dipole moment: (-86.563567, 7.051507, -0.174670) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +637.607650
Potential:     -679.821032
External:        +0.000000
XC:            -5848.093763
Entropy (-ST):   -0.790424
Local:           -0.982986
--------------------------
Free energy:   -5892.080555
Extrapolated:  -5891.685343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.52014    1.72808
  0   437      0.67059    1.17071
  0   438      0.86650    0.33199
  0   439      0.97760    0.12299

  1   436      0.41989    1.89083
  1   437      0.44867    1.85702
  1   438      0.52903    1.70652
  1   439      0.57233    1.58082


Fermi level: 0.70507

No gap

Forces in eV/Ang:
  0 Cu   -0.14013   -0.12951    0.07721
  1 Cu   -0.02836   -0.07255    0.03432
  2 Cu    0.03371   -0.10707    0.02297
  3 Cu    0.03340    0.03682    0.08464
  4 Cu    0.07896   -0.05974   -0.10177
  5 Cu    0.02926   -0.05512    0.19889
  6 Cu   -0.02676   -0.01476    0.11497
  7 Cu   -0.00340    0.02397   -0.16147
  8 Cu   -0.02529    0.01478    0.03433
  9 Cu    0.01684    0.03455    0.06658
 10 Cu   -0.01483    0.00283   -0.01327
 11 Cu   -0.06499   -0.02905    0.05339
 12 Cu    0.00574    0.03454   -0.04883
 13 Cu    0.01841    0.02181   -0.05723
 14 Cu    0.03359    0.00410   -0.02392
 15 Cu   -0.01196   -0.01714   -0.03588
 16 Cu    0.01233   -0.06014   -0.18586
 17 Cu    0.00983   -0.03776    0.06183
 18 Cu    0.00656   -0.02133    0.14927
 19 Cu    0.02754   -0.01022   -0.10884
 20 Cu   -0.01481   -0.19594   -0.15608
 21 Cu   -0.18860   -0.30443   -0.10540
 22 Cu   -0.07833   -0.08930    0.33100
 23 Cu    0.00974   -0.05687   -0.09399
 24 Cu   -0.14283   -0.01813    0.12094
 25 Cu   -0.03773    0.11013   -0.07166
 26 Cu    0.01619    0.03288   -0.20607
 27 Cu   -0.07573    0.04934    0.05321
 28 Cu    0.02372    0.05189   -0.00396
 29 Cu   -0.01768    0.03740    0.20564
 30 Cu    0.01796    0.01548    0.12314
 31 Cu    0.03262    0.05228   -0.08927
 32 Cu   -0.02910   -0.01190    0.04459
 33 Cu    0.00429   -0.01294    0.08689
 34 Cu    0.00631    0.01415    0.06682
 35 Cu   -0.04363    0.02354    0.08230
 36 Cu    0.02487   -0.02081   -0.12208
 37 Cu    0.01179   -0.01258    0.01686
 38 Cu    0.01981    0.00298    0.01702
 39 Cu   -0.00716    0.02209   -0.01840
 40 Cu   -0.00081    0.05257   -0.17989
 41 Cu    0.00339   -0.02614    0.08225
 42 Cu   -0.07937   -0.01290    0.01756
 43 Cu    0.02706   -0.00271   -0.13869
 44 Cu   -0.07342    0.02366   -0.04470
 45 Cu    0.17204    0.03475    0.06123
 46 Cu    0.26967   -0.06726    0.07504
 47 Cu   -0.04598   -0.02428   -0.16786
 48 Cu    0.04415   -0.02163   -0.07017
 49 Cu   -0.02267   -0.13677    0.22314
 50 Cu   -0.03215   -0.01373   -0.08514
 51 Cu   -0.00341   -0.03435    0.22054
 52 Cu   -0.04717    0.02429    0.11492
 53 Cu   -0.00147   -0.00063    0.03624
 54 Cu   -0.03144    0.03008   -0.09133
 55 Cu   -0.00909    0.00743   -0.03980
 56 Cu    0.00068   -0.04205   -0.07878
 57 Cu    0.00133    0.00183   -0.11456
 58 Cu    0.02752   -0.11535   -0.02394
 59 Cu   -0.17300    0.08141    0.19317
 60 Cu    0.05213    0.00175   -0.10169
 61 Cu    0.10508   -0.01044    0.16956
 62 Cu    0.06200    0.05026   -0.17138
 63 Cu   -0.01628    0.01091    0.18116
 64 Cu   -0.04986   -0.00359   -0.01795
 65 Cu   -0.01639   -0.00908    0.12002
 66 Cu   -0.05098   -0.01799   -0.04390
 67 Cu    0.01460    0.00126   -0.03700
 68 Cu    0.05845    0.00757    0.12559
 69 Cu    0.02118   -0.00564   -0.17006
 70 Cu    0.05041   -0.01492    0.03185
 71 Cu    0.01830   -0.23971    0.03093
 72 Cl    0.20210    0.05433   -0.10789
 73 Cl   -0.20057   -0.04374   -0.08719
 74 Cl   -0.10352    0.23024   -0.16234
 75 Cl    0.12320   -0.03261    0.08424
 76 Cl   -0.08057   -0.12596   -0.16189
 77 Cl    0.09351    0.19058   -0.05241
 78 Cl    0.13409    0.27673    0.13900
 79 Cl   -0.19818    0.09531   -0.19546
 80 Cl    0.44992    0.39586   -0.09850
 81 Cl   -0.00540   -0.10168    0.06668
 82 Cl    0.21501    0.18727    0.04152
 83 Cl   -0.42341    0.10463   -0.00451

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |     Cl     Cl    |  
 |   Cl                  |  
 |    |  Cu    Cu     Cu |  
 |Cl  |  Cl  Cu Cl       |  
 |    |                  |  
 |  CuCu CCuCu   CuCu    |  
 |    |Cu    CuCu  CuCu  |  
 |    |                  |  
 |CuCuCu   CCuCu CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |            Cu    |  
 |    |                  |  
 |  CuCu  CuCu CuCuCu    |  
 |    |CuCu        CuCu  |  
 |    |                  |  
 |CuCuCuCul Cu     Cu    |  
 |    |    Cu    Cu  Cl  |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.964063    0.099266    9.820303    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.583413    1.871537   11.185877    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.165225    1.879609   11.214973    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.255116   -0.062917    9.894044    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.267779    0.011484   12.520306    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.219437    1.847728   13.843794    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.617833    1.848212   13.829387    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889088    0.014122   12.511791    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.946630   -0.013285   15.167186    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.635081    1.833035   16.522561    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.255138    1.836910   16.527589    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.337587   -0.003205   15.165263    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.310828   -0.015778   17.862670    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211949    1.838716   19.201135    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.596916    1.837719   19.226808    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.926399   -0.012449   17.855854    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892130   -0.007243   20.540915    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593199    1.857687   21.913713    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.200613    1.837182   21.839392    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.284618   -0.007218   20.536353    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.323092    0.015104   23.153174    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.109413    1.799874   24.468203    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.606915    1.764124   24.701908    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.872282   -0.011482   23.164657    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.020154    3.887313    9.710461    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.588089    5.536501   11.261476    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180955    5.539217   11.291790    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.293469    3.718337    9.884105    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.265190    3.676466   12.515648    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.231307    5.540393   13.855797    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.612401    5.541076   13.843569    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.878159    3.691120   12.495949    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.947923    3.689658   15.168254    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.632021    5.538917   16.519169    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.252689    5.537980   16.517351    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.333666    3.685663   15.169706    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.307177    3.689136   17.875532    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.212438    5.544380   19.197359    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.598378    5.537085   19.221076    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.927430    3.686697   17.852949    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896525    3.690286   20.543811    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.593846    5.549206   21.912774    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.212913    5.537217   21.862222    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.285207    3.691547   20.544033    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.321409    3.678227   23.167807    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.067492    5.509738   24.460151    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.566551    5.496323   24.689114    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.876600    3.678067   23.185070    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.784186    1.844920   11.212186    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.378638   -0.094487    9.819089    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.502186   -0.000581   12.506563    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.842161    1.844386   13.812444    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.876469    1.836052   16.491969    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.562459   -0.005843   15.163537    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.550970   -0.014786   17.859216    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.836358    1.841935   19.195658    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826944    1.845973   21.860488    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.517325   -0.008424   20.525801    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.513685    0.003552   23.124837    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.965975    1.784775   24.454393    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.776747    5.521889   11.249473    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.404346    3.602880    9.793182    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.487129    3.670005   12.512529    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.847988    5.544527   13.817908    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.879104    5.542131   16.509853    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.565823    3.693231   15.155489    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.551752    3.693107   17.853563    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.834425    5.540851   19.197318    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.821993    5.533713   21.829325    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510955    3.693809   20.537937    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511621    3.680114   23.137233    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.926289    5.562720   24.407634    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.050077    1.169493   26.413697    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.255896    3.697882    7.733778    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.530136    7.015403   25.548003    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.710267   -1.587375    8.667601    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.180449    0.076672    7.838081    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.077666    4.913049   26.424301    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.653850    5.276991    8.726168    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.101445    1.306645   26.473234    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.470271    3.295402   25.510863    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.711835    2.192423    8.688556    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.675876    1.541759    8.747272    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.117431    4.889137   26.353095    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:29:10 -5895.350164  -2.29
iter:   2 12:30:39 -5924.284213  -1.62  -1.95
iter:   3 12:32:07 -5901.254597  -1.80  -1.58
iter:   4 12:33:36 -5892.510679  -2.47  -1.87
iter:   5 12:35:05 -5891.998844  -3.59  -2.46
iter:   6 12:36:38 -5891.930074  -4.09  -2.65
iter:   7 12:38:07 -5891.779342c -3.19  -2.74
iter:   8 12:39:35 -5891.743478c -4.75  -2.79
iter:   9 12:41:13 -5891.743865c -4.70  -3.03
iter:  10 12:42:47 -5891.754383c -4.87  -3.20
iter:  11 12:44:19 -5891.744929c -4.77  -3.09
iter:  12 12:45:50 -5891.735892c -5.40  -3.30
iter:  13 12:47:18 -5891.734695c -5.82  -3.54
iter:  14 12:48:47 -5891.735969c -6.00  -3.57
iter:  15 12:50:36 -5891.732896c -5.49  -3.58
iter:  16 12:52:04 -5891.734209c -6.62  -3.66
iter:  17 12:54:06 -5891.733002c -6.75  -3.67
iter:  18 12:56:05 -5891.733730c -5.95  -3.92
iter:  19 12:57:34 -5891.733350c -7.38  -4.11c
iter:  20 12:59:04 -5891.733274c -7.68c -4.36c

Converged after 20 iterations.

Dipole moment: (-85.719867, 8.481681, -0.146232) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +638.405686
Potential:     -680.434986
External:        +0.000000
XC:            -5848.329037
Entropy (-ST):   -0.779246
Local:           -0.985314
--------------------------
Free energy:   -5892.122898
Extrapolated:  -5891.733274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.52579    1.73556
  0   437      0.68229    1.15692
  0   438      0.87928    0.32128
  0   439      0.99390    0.11468

  1   436      0.42546    1.89417
  1   437      0.44312    1.87501
  1   438      0.53420    1.71566
  1   439      0.58497    1.56815


Fermi level: 0.71393

No gap

Forces in eV/Ang:
  0 Cu   -0.23876   -0.10568    0.01679
  1 Cu   -0.00908   -0.07473    0.08707
  2 Cu    0.05484   -0.07555    0.09683
  3 Cu    0.04070    0.05976    0.11283
  4 Cu    0.07960   -0.05497   -0.08085
  5 Cu    0.02184   -0.03582    0.13709
  6 Cu   -0.03064   -0.00821    0.09176
  7 Cu    0.00122    0.02257   -0.12353
  8 Cu   -0.01968    0.01814    0.03971
  9 Cu   -0.00255    0.02889    0.03467
 10 Cu   -0.00856    0.00997   -0.02132
 11 Cu   -0.07355   -0.02300    0.05529
 12 Cu    0.01354    0.02764   -0.03928
 13 Cu    0.01729    0.02283   -0.04997
 14 Cu    0.02802    0.00504   -0.03416
 15 Cu   -0.00437   -0.00441   -0.02237
 16 Cu    0.01345   -0.03411   -0.12357
 17 Cu    0.02041   -0.03040    0.03552
 18 Cu   -0.00411   -0.01629    0.07264
 19 Cu    0.02261   -0.00426   -0.09136
 20 Cu    0.02945   -0.17610   -0.15374
 21 Cu   -0.15819   -0.22260   -0.09270
 22 Cu   -0.10162   -0.07201    0.21156
 23 Cu   -0.01613   -0.04711   -0.10178
 24 Cu   -0.24120   -0.03791    0.10508
 25 Cu   -0.00262    0.10285   -0.02670
 26 Cu    0.03048    0.04512   -0.10678
 27 Cu   -0.06609    0.03777    0.09169
 28 Cu    0.02470    0.04504   -0.00058
 29 Cu   -0.02119    0.02044    0.13486
 30 Cu    0.00634    0.01222    0.09180
 31 Cu    0.03534    0.03989   -0.03838
 32 Cu   -0.03202   -0.01139    0.04156
 33 Cu    0.00682   -0.00711    0.04755
 34 Cu   -0.00199    0.00967    0.02964
 35 Cu   -0.05411    0.02071    0.06943
 36 Cu    0.03338   -0.01300   -0.09405
 37 Cu    0.00089   -0.01433   -0.00060
 38 Cu    0.02815    0.00301   -0.00456
 39 Cu   -0.01354    0.01100   -0.00718
 40 Cu   -0.00224    0.02946   -0.12110
 41 Cu   -0.00391   -0.02113    0.07767
 42 Cu   -0.06161   -0.00059   -0.00820
 43 Cu    0.02032   -0.00408   -0.10867
 44 Cu   -0.04068    0.01617   -0.04846
 45 Cu    0.11605    0.03343    0.03072
 46 Cu    0.20183   -0.07018    0.09438
 47 Cu   -0.06843   -0.03602   -0.16940
 48 Cu    0.03016   -0.03767    0.01690
 49 Cu    0.11255   -0.09788    0.17490
 50 Cu   -0.00935   -0.00988   -0.06909
 51 Cu   -0.02014   -0.01598    0.16199
 52 Cu   -0.04094    0.02385    0.07430
 53 Cu   -0.01707   -0.00316    0.05196
 54 Cu   -0.02684    0.02651   -0.05515
 55 Cu    0.00210    0.00614   -0.03070
 56 Cu    0.00556   -0.02923   -0.07233
 57 Cu   -0.00121    0.01278   -0.07545
 58 Cu   -0.00292   -0.10975   -0.07326
 59 Cu   -0.08946    0.04651    0.16615
 60 Cu    0.03633   -0.00109   -0.02930
 61 Cu    0.14813   -0.02918    0.06846
 62 Cu    0.07026    0.02836   -0.08317
 63 Cu   -0.01769   -0.00564    0.15550
 64 Cu   -0.05065   -0.00077   -0.02565
 65 Cu   -0.02422   -0.00331    0.10013
 66 Cu   -0.03316   -0.01186   -0.02457
 67 Cu    0.01999    0.00357   -0.05073
 68 Cu    0.05697    0.01558    0.07306
 69 Cu    0.01965   -0.01889   -0.13230
 70 Cu    0.04994   -0.01323   -0.08773
 71 Cu    0.04203   -0.19804    0.05478
 72 Cl    0.21541    0.14123    0.01191
 73 Cl   -0.03284   -0.02054    0.06320
 74 Cl   -0.01529    0.06127   -0.16763
 75 Cl    0.10453   -0.00345    0.02191
 76 Cl   -0.11119   -0.11581   -0.08834
 77 Cl    0.08521    0.20126   -0.00407
 78 Cl    0.03906    0.22013    0.03766
 79 Cl   -0.21052    0.15183   -0.13625
 80 Cl    0.27024    0.14263   -0.04669
 81 Cl    0.01445   -0.12799    0.04872
 82 Cl    0.12503    0.15777   -0.00236
 83 Cl   -0.31129    0.18914   -0.01772

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |     Cl     Cl    |  
 |   Cl                  |  
 |    |  Cu    Cu     Cu |  
 |Cl  |CuCl  Cu  ClCu    |  
 |    |                  |  
 |  CuCu CCuCu   CuCu    |  
 |    |Cu    CuCu  CuCu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CCuCu CuCuCu    |  
 |    |Cu          CuCu  |  
 |    |                  |  
 |CuCuCuCul CuCu   Cu    |  
 |    |    Cu    Cu  Cl  |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.933144    0.100507    9.822735    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.578810    1.867956   11.208606    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.165664    1.878704   11.236809    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.259682   -0.055686    9.926681    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.268622    0.006410   12.526962    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.217294    1.846866   13.855619    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.609752    1.848359   13.845558    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.883070    0.019095   12.510313    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.945957   -0.009521   15.177006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.632767    1.834716   16.522921    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.256450    1.840355   16.523254    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.327219   -0.005011   15.178487    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.315538   -0.014319   17.858382    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.214280    1.842329   19.189964    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.600759    1.838112   19.217742    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.929446   -0.009721   17.856379    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893609   -0.006910   20.532843    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597145    1.855844   21.907443    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.200495    1.836739   21.828515    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.287560   -0.006464   20.519801    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.334683   -0.002546   23.122663    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.084483    1.770338   24.447687    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.598665    1.751179   24.723552    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.865958   -0.014615   23.146263    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.981313    3.896239    9.717986    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586768    5.545383   11.273626    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.179123    5.542926   11.295748    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.286682    3.724576    9.905825    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.261369    3.680321   12.525112    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.224477    5.539759   13.866771    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.608313    5.542098   13.858749    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874385    3.693842   12.504158    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.943363    3.687328   15.177857    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.635535    5.539636   16.519986    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.250750    5.537267   16.514433    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.325428    3.687930   15.181431    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.314576    3.689757   17.868897    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.210637    5.541661   19.189981    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.605731    5.537754   19.214616    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.925934    3.685206   17.855047    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895626    3.689871   20.536790    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.593529    5.545382   21.913991    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208596    5.537831   21.848894    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.287333    3.690616   20.529595    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.321219    3.675011   23.156172    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.061815    5.509641   24.444106    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.580260    5.487876   24.701940    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.864261    3.668071   23.161130    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.777521    1.839909   11.229413    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.400429   -0.112185    9.839080    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.496449    0.000115   12.509886    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.835764    1.844760   13.831289    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.872982    1.838777   16.494281    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.556381   -0.006502   15.176125    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.549100   -0.012318   17.857825    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.839900    1.842471   19.187673    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.830094    1.843894   21.846412    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.517847   -0.004463   20.514368    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.508932   -0.007261   23.101229    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.973398    1.779759   24.459252    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.769871    5.518274   11.264994    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.415466    3.592057    9.788972    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.488938    3.670819   12.522253    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.843485    5.541618   13.841603    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.873676    5.542672   16.506810    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.560705    3.693662   15.169987    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.552127    3.693021   17.852095    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.838654    5.541844   19.180689    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.828617    5.536861   21.817029    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.514318    3.689774   20.518282    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.517337    3.676668   23.107712    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.935194    5.539719   24.387594    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.092662    1.198190   26.424769    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.287890    3.688542    7.752067    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.522967    7.047183   25.466864    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.737675   -1.625391    8.695770    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.179129    0.067666    7.848625    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.086824    4.929624   26.416765    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.649999    5.330910    8.753605    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.090446    1.332379   26.473720    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.486779    3.297411   25.460521    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.738967    2.161218    8.710674    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.685833    1.567513    8.781435    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.076745    4.911529   26.343151    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:02:27 -5895.620049  -1.97
iter:   2 13:03:57 -5896.339730  -2.12  -2.09
iter:   3 13:05:22 -5892.460914  -3.13  -1.92
iter:   4 13:06:46 -5892.087561  -3.65  -2.42
iter:   5 13:08:13 -5892.336814c -3.53  -2.64
iter:   6 13:09:47 -5891.966439c -3.78  -2.49
iter:   7 13:11:31 -5891.905669c -3.73  -2.81
iter:   8 13:13:14 -5891.905307c -4.76  -3.14
iter:   9 13:14:56 -5891.889050c -4.95  -3.18
iter:  10 13:16:20 -5891.891142c -5.10  -3.33
iter:  11 13:17:49 -5891.888016c -5.54  -3.37
iter:  12 13:19:31 -5891.884887c -5.45  -3.40
iter:  13 13:20:58 -5891.887108c -5.22  -3.53
iter:  14 13:22:34 -5891.887187c -6.13  -3.69
iter:  15 13:24:10 -5891.887675c -5.78  -3.76
iter:  16 13:25:37 -5891.886939c -6.27  -3.94
iter:  17 13:27:11 -5891.886473c -7.07  -4.14c
iter:  18 13:28:44 -5891.886320c -7.15  -4.27c
iter:  19 13:30:20 -5891.886011c -7.25  -4.32c
iter:  20 13:31:50 -5891.886695c -7.12  -4.43c
iter:  21 13:33:26 -5891.886175c -7.48c -4.37c

Converged after 21 iterations.

Dipole moment: (-81.949661, 10.789475, -0.155597) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +642.726586
Potential:     -683.747479
External:        +0.000000
XC:            -5849.510276
Entropy (-ST):   -0.763252
Local:           -0.973379
--------------------------
Free energy:   -5892.267801
Extrapolated:  -5891.886175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.51804    1.75335
  0   437      0.69068    1.11692
  0   438      0.89010    0.29376
  0   439      0.98510    0.12485

  1   436      0.42086    1.89892
  1   437      0.43777    1.88140
  1   438      0.52021    1.74862
  1   439      0.57930    1.58784


Fermi level: 0.71417

No gap

Forces in eV/Ang:
  0 Cu    0.06330   -0.04750    0.03589
  1 Cu   -0.00900   -0.02695    0.07229
  2 Cu    0.02929   -0.07163   -0.00273
  3 Cu    0.02545    0.03086    0.06439
  4 Cu    0.03187   -0.03981    0.01604
  5 Cu    0.00628   -0.02852    0.11623
  6 Cu   -0.01923   -0.00820    0.06561
  7 Cu    0.02719   -0.00859   -0.04692
  8 Cu   -0.04424    0.00986    0.00911
  9 Cu    0.00350    0.01847    0.04005
 10 Cu   -0.02754    0.00250    0.00738
 11 Cu   -0.03718   -0.01250    0.02305
 12 Cu   -0.00670    0.02055   -0.03607
 13 Cu    0.01029    0.00626   -0.03301
 14 Cu    0.02292    0.00283   -0.01339
 15 Cu   -0.00559   -0.00819   -0.03376
 16 Cu    0.00999   -0.03604   -0.12674
 17 Cu   -0.02215   -0.04828    0.00427
 18 Cu    0.00683   -0.01756    0.04634
 19 Cu    0.02551   -0.01362   -0.07895
 20 Cu   -0.06580   -0.07269   -0.02858
 21 Cu   -0.03051   -0.02406   -0.09875
 22 Cu   -0.03275   -0.08755    0.18248
 23 Cu   -0.01708   -0.06515   -0.07970
 24 Cu    0.09527   -0.08071    0.12878
 25 Cu   -0.01422    0.06773    0.01456
 26 Cu    0.00799   -0.00487   -0.09757
 27 Cu   -0.05572   -0.01485    0.06875
 28 Cu    0.03215    0.03146    0.03790
 29 Cu   -0.01264    0.02989    0.09154
 30 Cu    0.01089    0.01885    0.06223
 31 Cu    0.04578    0.03491   -0.01874
 32 Cu   -0.03575   -0.00283    0.02032
 33 Cu   -0.01353   -0.00128    0.05717
 34 Cu   -0.00703    0.01127    0.05933
 35 Cu   -0.02714    0.01356    0.04565
 36 Cu   -0.00225   -0.00642   -0.07759
 37 Cu    0.02802   -0.00103    0.00007
 38 Cu   -0.00193    0.00457    0.00955
 39 Cu    0.00701    0.01746   -0.02617
 40 Cu    0.00633    0.02604   -0.12636
 41 Cu    0.00721   -0.05366    0.00312
 42 Cu   -0.03910   -0.03558   -0.03105
 43 Cu    0.02322    0.00418   -0.07832
 44 Cu   -0.03450   -0.02239   -0.04370
 45 Cu    0.10455   -0.04677   -0.03613
 46 Cu    0.08128   -0.07033    0.06976
 47 Cu    0.02302   -0.00654   -0.06707
 48 Cu    0.05443    0.00535    0.04437
 49 Cu   -0.15612   -0.00374    0.07721
 50 Cu    0.00040   -0.02973    0.01078
 51 Cu   -0.00185   -0.03200    0.10659
 52 Cu   -0.03096    0.01275    0.09008
 53 Cu   -0.01401   -0.00003    0.01351
 54 Cu   -0.01329    0.01688   -0.05407
 55 Cu    0.00607    0.00210   -0.04399
 56 Cu    0.02094   -0.04950   -0.04142
 57 Cu    0.00359   -0.01421   -0.07699
 58 Cu    0.05335   -0.05181   -0.13519
 59 Cu   -0.06882    0.00038   -0.05712
 60 Cu    0.06381   -0.00786    0.00638
 61 Cu   -0.03048    0.01742    0.14316
 62 Cu    0.03274    0.03978   -0.07108
 63 Cu   -0.02422    0.02048    0.07546
 64 Cu   -0.02825    0.00018    0.01719
 65 Cu   -0.03172   -0.00645    0.05986
 66 Cu   -0.02651   -0.00442   -0.03008
 67 Cu    0.01384    0.00283   -0.01710
 68 Cu    0.02225   -0.01339    0.01314
 69 Cu    0.01607    0.01401   -0.09432
 70 Cu   -0.00833   -0.01288   -0.05733
 71 Cu    0.01462   -0.10942   -0.01203
 72 Cl    0.03010    0.13744    0.04680
 73 Cl   -0.14450   -0.00393    0.04085
 74 Cl    0.07158   -0.01802   -0.01349
 75 Cl   -0.02712   -0.01622   -0.08452
 76 Cl   -0.01325   -0.08135    0.01042
 77 Cl    0.09240    0.18313    0.03791
 78 Cl    0.09054    0.15685    0.01185
 79 Cl   -0.11409    0.07506   -0.00365
 80 Cl    0.04346    0.11981   -0.10124
 81 Cl   -0.07381   -0.09585    0.01701
 82 Cl    0.08897    0.10976   -0.06976
 83 Cl   -0.14773    0.20205    0.09183

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |  Cl|     Cl     Cl    |  
 |    |                  |  
 |    |  Cu    Cu        |  
 |Cl  |CuCl  Cu  ClCu Cu |  
 |    |                  |  
 |  CuCu CCuCu   CuCu    |  
 |    |Cu    CuCu  CuCu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCu CCuCu CuCuCu    |  
 |    |Cu          CuCu  |  
 |    |                  |  
 |  CuCuCulCCu     Cu    |  
 |    |          Cu  Cl  |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.924174    0.099623    9.817059    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.581433    1.863224   11.239955    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.176688    1.868051   11.259831    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.269951   -0.042781    9.956572    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276043   -0.004151   12.535769    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.214275    1.841544   13.880291    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.598819    1.847551   13.866359    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.885605    0.020499   12.506012    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.936453   -0.004745   15.186067    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.628647    1.838629   16.525584    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.252872    1.844102   16.521636    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.311349   -0.007514   15.190280    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.318803   -0.010351   17.850239    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.217739    1.846128   19.175608    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.607198    1.838930   19.207274    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.931529   -0.007663   17.852028    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895637   -0.012303   20.510892    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596545    1.846325   21.897132    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.200193    1.833072   21.816487    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.293405   -0.007791   20.497745    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.335572   -0.025507   23.099048    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.058066    1.745772   24.412232    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.590742    1.729272   24.757715    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.856770   -0.028709   23.119749    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.966854    3.888308    9.744199    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.592453    5.561635   11.283742    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.185145    5.545723   11.289950    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277942    3.724620    9.929931    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.266676    3.687907   12.536163    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.215761    5.544574   13.885856    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.604130    5.545989   13.876818    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.881854    3.701421   12.515301    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.932097    3.685440   15.188648    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.634694    5.540708   16.524947    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.246574    5.538620   16.519193    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.312240    3.691803   15.193795    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.320238    3.690293   17.854912    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.213628    5.539608   19.182446    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.611601    5.539237   19.209621    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.925646    3.686413   17.852702    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895384    3.693638   20.515334    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.593309    5.534143   21.915159    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.201933    5.533415   21.832225    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.291863    3.690512   20.510596    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.317866    3.667261   23.141768    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.062182    5.494360   24.426803    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.597478    5.468276   24.733047    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.857050    3.659942   23.130760    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.785060    1.834674   11.253351    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.400976   -0.124620    9.849554    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.498067   -0.005349   12.515487    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.829171    1.840630   13.857693    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.865400    1.843051   16.506356    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.546770   -0.006920   15.189105    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.547063   -0.007784   17.852734    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.845443    1.843095   19.177620    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.836199    1.833786   21.834738    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.519396   -0.003138   20.497051    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.510815   -0.022394   23.063180    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.977328    1.768374   24.455091    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.778795    5.512695   11.278210    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.417985    3.581185    9.802395    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.497893    3.676933   12.530440    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.835625    5.541981   13.868829    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.864886    5.543788   16.507681    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.549130    3.693846   15.190312    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.550903    3.693109   17.848737    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.845065    5.543584   19.165809    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.836591    5.538075   21.806620    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.519855    3.688445   20.491229    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.519209    3.671397   23.072459    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.949350    5.500871   24.374414    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.130995    1.258946   26.445960    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.294054    3.677840    7.789684    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.535816    7.053573   25.406213    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.745257   -1.643226    8.693044    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.171276    0.052426    7.859488    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.114012    4.973734   26.428098    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.642386    5.379834    8.766883    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.064496    1.375931   26.478729    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.486064    3.305800   25.403551    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.746531    2.120694    8.730084    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.690851    1.606313    8.786047    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.032981    4.969328   26.360683    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:35:53 -5900.909533  -1.74
iter:   2 13:37:19 -5898.399825  -1.74  -1.90
iter:   3 13:38:58 -5893.283111  -2.90  -1.83
iter:   4 13:40:34 -5892.978381  -3.05  -2.28
iter:   5 13:42:07 -5892.832693  -3.06  -2.36
iter:   6 13:43:42 -5892.098998  -3.88  -2.37
iter:   7 13:45:09 -5892.023351  -3.82  -2.73
iter:   8 13:46:50 -5892.019819c -4.38  -3.02
iter:   9 13:48:18 -5892.012675c -4.72  -3.15
iter:  10 13:49:52 -5892.020372c -4.80  -3.26
iter:  11 13:51:33 -5892.016500c -5.23  -3.27
iter:  12 13:53:03 -5892.011855c -5.30  -3.38
iter:  13 13:54:47 -5892.008848c -5.75  -3.51
iter:  14 13:56:30 -5892.005429c -5.23  -3.61
iter:  15 13:58:04 -5892.007022c -6.10  -3.75
iter:  16 14:00:30 -5892.006670c -6.17  -3.81
iter:  17 14:02:04 -5892.008552c -5.69  -3.88
iter:  18 14:03:31 -5892.007922c -6.59  -3.87
iter:  19 14:04:56 -5892.007264c -7.06  -4.17c
iter:  20 14:06:26 -5892.007021c -7.34  -4.22c
iter:  21 14:07:59 -5892.006653c -6.61  -4.32c
iter:  22 14:09:40 -5892.007437c -7.26  -4.54c
iter:  23 14:11:23 -5892.007034c -7.72c -4.53c

Converged after 23 iterations.

Dipole moment: (-76.215251, 14.350789, -0.175834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +645.373053
Potential:     -685.931475
External:        +0.000000
XC:            -5850.106893
Entropy (-ST):   -0.755561
Local:           -0.963938
--------------------------
Free energy:   -5892.384815
Extrapolated:  -5892.007034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.50232    1.76466
  0   437      0.68582    1.08962
  0   438      0.89227    0.26368
  0   439      0.96268    0.13972

  1   436      0.40929    1.90005
  1   437      0.41609    1.89340
  1   438      0.50305    1.76314
  1   439      0.56179    1.61069


Fermi level: 0.70379

No gap

Forces in eV/Ang:
  0 Cu    0.10321   -0.02329    0.09933
  1 Cu    0.01047    0.02061    0.02285
  2 Cu   -0.00129   -0.04334   -0.03584
  3 Cu   -0.03222    0.02158   -0.02324
  4 Cu   -0.02590    0.00469    0.09384
  5 Cu    0.00050    0.00940    0.01572
  6 Cu    0.01286   -0.00125    0.01228
  7 Cu    0.04169   -0.02764    0.04083
  8 Cu   -0.05159   -0.00781   -0.00165
  9 Cu   -0.00242   -0.00159    0.03525
 10 Cu   -0.04398   -0.01229    0.03228
 11 Cu    0.00695    0.00492    0.01708
 12 Cu   -0.01896    0.00257   -0.01510
 13 Cu    0.00515   -0.01456   -0.00400
 14 Cu    0.00646    0.00244   -0.00311
 15 Cu   -0.01149   -0.01101   -0.03071
 16 Cu    0.01693   -0.01710   -0.07406
 17 Cu   -0.02466   -0.04874    0.00171
 18 Cu   -0.00147   -0.01963   -0.01838
 19 Cu    0.01383   -0.02350   -0.02844
 20 Cu   -0.07760    0.01234    0.06249
 21 Cu    0.04960    0.05397   -0.02221
 22 Cu    0.02270   -0.09315    0.11095
 23 Cu   -0.00074   -0.05782   -0.02736
 24 Cu    0.11670   -0.10740    0.09941
 25 Cu   -0.00685   -0.02535   -0.00423
 26 Cu   -0.01238   -0.04016   -0.02141
 27 Cu   -0.01265   -0.02729    0.02244
 28 Cu    0.03107    0.01143    0.07543
 29 Cu    0.00348    0.01021    0.00792
 30 Cu    0.01493    0.00840    0.02441
 31 Cu    0.03451    0.00503   -0.01260
 32 Cu   -0.02451    0.01813   -0.00642
 33 Cu   -0.03033    0.00878    0.05039
 34 Cu   -0.01913    0.01440    0.05683
 35 Cu   -0.00076    0.00172    0.01283
 36 Cu   -0.02970    0.00695   -0.01744
 37 Cu    0.04071    0.01485   -0.01916
 38 Cu   -0.02915   -0.00064   -0.01097
 39 Cu    0.01355    0.02095   -0.02936
 40 Cu    0.02345   -0.02007   -0.07313
 41 Cu   -0.00015   -0.06372   -0.05972
 42 Cu   -0.00367   -0.05234   -0.05498
 43 Cu    0.01004   -0.01133   -0.03081
 44 Cu    0.01584   -0.06759   -0.04356
 45 Cu    0.09945   -0.03406   -0.08114
 46 Cu   -0.04620   -0.08023    0.03392
 47 Cu    0.04359   -0.00493    0.01582
 48 Cu    0.03342    0.02134    0.01980
 49 Cu   -0.11200    0.11628    0.01263
 50 Cu    0.01224   -0.03111    0.05439
 51 Cu    0.01130   -0.01045    0.02242
 52 Cu   -0.01144   -0.00745    0.05741
 53 Cu   -0.01182    0.00348   -0.00280
 54 Cu   -0.00065   -0.00251   -0.03459
 55 Cu    0.00641   -0.00092   -0.03436
 56 Cu    0.01672   -0.02663   -0.06044
 57 Cu    0.01120   -0.03051   -0.07446
 58 Cu    0.04312   -0.01404   -0.07912
 59 Cu   -0.07793   -0.01303   -0.20801
 60 Cu    0.04182    0.02766    0.00617
 61 Cu    0.00011    0.06470    0.17514
 62 Cu   -0.01129    0.01096   -0.02566
 63 Cu   -0.02035    0.01429   -0.01785
 64 Cu   -0.00602    0.00430    0.04965
 65 Cu   -0.02481   -0.00294   -0.01124
 66 Cu   -0.01337    0.00683   -0.01990
 67 Cu    0.00452    0.00026    0.00007
 68 Cu   -0.01238   -0.05930   -0.05251
 69 Cu    0.01495    0.01170   -0.01429
 70 Cu   -0.02593   -0.00863   -0.06903
 71 Cu   -0.01571   -0.00976   -0.10150
 72 Cl   -0.07787    0.11209    0.00278
 73 Cl   -0.17007    0.01050   -0.04500
 74 Cl   -0.00822    0.07555    0.04259
 75 Cl   -0.06047   -0.12115   -0.04618
 76 Cl    0.09807   -0.01931   -0.06794
 77 Cl   -0.02311    0.15814    0.05754
 78 Cl    0.07343    0.09851    0.03324
 79 Cl    0.03881    0.03893    0.08253
 80 Cl   -0.02310    0.13918   -0.06570
 81 Cl    0.00883   -0.02972    0.02643
 82 Cl   -0.03252    0.03053   -0.00625
 83 Cl    0.09775    0.15361    0.17950

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |  Cl|     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCu Cu |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |  CuCu   CCu     Cu    |  
 |    |CuCu  CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCuCu CCu     Cu    |  
 |    |  Cl      Cu  Cl  |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.919481    0.095207    9.823669    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.583168    1.862530   11.270827    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.182950    1.856864   11.276118    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.273125   -0.028887    9.979043    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277246   -0.011062   12.558784    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.212102    1.840171   13.898181    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.592019    1.846892   13.885257    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891866    0.018838   12.510448    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.924076   -0.001670   15.193925    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.624433    1.840686   16.531518    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.245110    1.846063   16.524046    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.299473   -0.008743   15.203878    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.319982   -0.007800   17.841506    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.221367    1.847482   19.163429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.612953    1.839723   19.197295    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.932631   -0.006419   17.845681    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899762   -0.017062   20.487363    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594017    1.832952   21.887742    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.199991    1.827685   21.799920    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.299694   -0.011879   20.475138    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.330139   -0.042845   23.083531    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.039222    1.729147   24.383232    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585602    1.698121   24.802061    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.848515   -0.046088   23.095252    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.957147    3.869481    9.772909    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.595298    5.570710   11.294063    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.185990    5.542287   11.286453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.268315    3.722618    9.949768    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.273278    3.694849   12.557307    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209370    5.547945   13.898748    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.602532    5.549937   13.895601    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890023    3.706913   12.524221    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.920498    3.686103   15.196842    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.631199    5.543232   16.534184    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.240228    5.540825   16.527748    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.301708    3.694970   15.206051    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.322094    3.692366   17.843094    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.219879    5.539509   19.172315    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.614397    5.540260   19.202447    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.926857    3.688873   17.848106    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.898413    3.691581   20.492369    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.593155    5.516665   21.907073    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.196170    5.523348   21.808922    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.296361    3.688310   20.490999    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.319462    3.651359   23.122219    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.072270    5.479144   24.399433    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.603695    5.440884   24.764111    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.854204    3.650071   23.108306    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.791287    1.832054   11.277803    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.396283   -0.119427    9.859563    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.499496   -0.012950   12.528851    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.825110    1.837321   13.881228    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.858342    1.845153   16.520804    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.536585   -0.007089   15.200776    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.545334   -0.004998   17.845501    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.851506    1.843339   19.164585    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.843819    1.823290   21.813948    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.522374   -0.005204   20.472564    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.515609   -0.037219   23.020270    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.974313    1.754839   24.431593    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.786903    5.512310   11.294019    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.421623    3.580167    9.826936    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.502541    3.681472   12.537656    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.827091    5.542630   13.890106    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.857104    5.545452   16.514995    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.536836    3.693929   15.204401    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.549245    3.694432   17.843588    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.851111    5.545117   19.151174    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.841634    5.530826   21.785442    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.526654    3.687340   20.467323    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.518268    3.666353   23.028064    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.962369    5.467979   24.348607    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.159870    1.320335   26.464047    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.292350    3.670957    7.816888    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.541202    7.087652   25.342503    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.753919   -1.690197    8.699461    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.179129    0.037942    7.861486    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.132412    5.026986   26.441663    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.641455    5.448494    8.793394    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.045548    1.416156   26.491139    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.486145    3.335644   25.334621    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.764920    2.075967    8.759681    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.687142    1.649546    8.804405    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.008113    5.033735   26.392516    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:13:42 -5903.170782  -1.66
iter:   2 14:15:08 -5897.777827  -1.65  -1.86
iter:   3 14:16:38 -5892.761868  -2.75  -1.89
iter:   4 14:18:20 -5893.432952  -3.02  -2.47
iter:   5 14:19:57 -5892.252425  -3.50  -2.28
iter:   6 14:21:23 -5892.151930  -4.05  -2.64
iter:   7 14:22:59 -5892.106511c -3.88  -2.82
iter:   8 14:24:32 -5892.097867c -4.48  -3.07
iter:   9 14:26:13 -5892.099413c -4.81  -3.17
iter:  10 14:27:43 -5892.098193c -4.97  -3.26
iter:  11 14:29:11 -5892.096388c -5.36  -3.50
iter:  12 14:30:45 -5892.096790c -6.15  -3.60
iter:  13 14:32:17 -5892.099207c -5.52  -3.67
iter:  14 14:33:55 -5892.097652c -5.91  -3.69
iter:  15 14:35:34 -5892.096803c -6.20  -3.83
iter:  16 14:37:02 -5892.095880c -6.41  -4.03c
iter:  17 14:38:38 -5892.095928c -6.30  -4.16c
iter:  18 14:40:08 -5892.096471c -6.83  -4.22c
iter:  19 14:41:47 -5892.095959c -7.27  -4.34c
iter:  20 14:43:25 -5892.096301c -6.76  -4.39c
iter:  21 14:45:29 -5892.096093c -7.40c -4.57c

Converged after 21 iterations.

Dipole moment: (-72.254101, 17.958439, -0.191457) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +647.863802
Potential:     -687.902944
External:        +0.000000
XC:            -5850.735414
Entropy (-ST):   -0.748345
Local:           -0.947364
--------------------------
Free energy:   -5892.470265
Extrapolated:  -5892.096093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.48989    1.76604
  0   437      0.68348    1.04271
  0   438      0.88954    0.24369
  0   439      0.93723    0.15858

  1   436      0.38646    1.91005
  1   437      0.40081    1.89689
  1   438      0.49516    1.75495
  1   439      0.53950    1.64263


Fermi level: 0.69203

No gap

Forces in eV/Ang:
  0 Cu    0.11311   -0.06238    0.05263
  1 Cu    0.00929    0.02556   -0.00269
  2 Cu   -0.00613   -0.01435   -0.02647
  3 Cu   -0.03673   -0.00080   -0.04179
  4 Cu   -0.02777    0.02856    0.08218
  5 Cu   -0.00760    0.02300   -0.04341
  6 Cu    0.03184    0.00467   -0.02193
  7 Cu    0.02458   -0.04294    0.08759
  8 Cu   -0.02873   -0.01707   -0.01099
  9 Cu   -0.01135   -0.00327    0.01598
 10 Cu   -0.03775   -0.01593    0.02315
 11 Cu    0.02306    0.01327    0.00907
 12 Cu   -0.02172   -0.00507    0.01508
 13 Cu    0.00333   -0.02475    0.00110
 14 Cu   -0.00644   -0.00319    0.00121
 15 Cu   -0.01724   -0.01059   -0.01476
 16 Cu    0.01157   -0.00988   -0.01582
 17 Cu    0.00302   -0.05057   -0.01145
 18 Cu   -0.01665   -0.03389   -0.05787
 19 Cu    0.00949   -0.02786    0.02936
 20 Cu   -0.03082    0.03174    0.07685
 21 Cu    0.06395    0.08011    0.02973
 22 Cu    0.03046   -0.07982    0.00484
 23 Cu    0.00947   -0.04676    0.01046
 24 Cu    0.15729   -0.10692    0.08119
 25 Cu   -0.01380   -0.06026   -0.01185
 26 Cu    0.00132   -0.02134    0.02424
 27 Cu    0.01950   -0.02766    0.02165
 28 Cu    0.01532   -0.00071    0.06407
 29 Cu    0.00954   -0.00581   -0.02493
 30 Cu    0.00528   -0.00416   -0.01536
 31 Cu    0.01335   -0.02180    0.01487
 32 Cu   -0.00592    0.02925   -0.01974
 33 Cu   -0.03679    0.00587    0.02030
 34 Cu   -0.01981    0.01152    0.01217
 35 Cu    0.00707   -0.00566   -0.00513
 36 Cu   -0.03573    0.00589    0.03128
 37 Cu    0.02528    0.01143   -0.03243
 38 Cu   -0.02654   -0.01334   -0.02032
 39 Cu    0.00645    0.01569   -0.02333
 40 Cu    0.01989   -0.04419   -0.02155
 41 Cu   -0.01540   -0.03431   -0.07670
 42 Cu    0.01035   -0.02903   -0.07080
 43 Cu    0.01258   -0.02924   -0.00408
 44 Cu    0.04299   -0.08231   -0.03192
 45 Cu    0.01374   -0.01456   -0.01085
 46 Cu   -0.08407   -0.06788   -0.01691
 47 Cu    0.03673   -0.00748    0.04836
 48 Cu    0.02113    0.02613    0.03114
 49 Cu   -0.10880    0.16413    0.02193
 50 Cu    0.01128   -0.01067    0.05605
 51 Cu    0.00764    0.01395   -0.02734
 52 Cu   -0.00507   -0.01092   -0.00280
 53 Cu   -0.00801    0.00556   -0.01522
 54 Cu    0.00436   -0.00996   -0.01729
 55 Cu    0.00133   -0.00480   -0.02242
 56 Cu    0.00177   -0.01379   -0.07748
 57 Cu    0.01479   -0.03500   -0.05164
 58 Cu    0.00480    0.01324   -0.06705
 59 Cu   -0.00702   -0.00818   -0.15653
 60 Cu    0.02136    0.04674    0.00720
 61 Cu   -0.01397    0.12108    0.11635
 62 Cu   -0.02496   -0.00655    0.01818
 63 Cu   -0.00773    0.00197   -0.06020
 64 Cu    0.00101   -0.00014    0.02752
 65 Cu   -0.00805    0.00143   -0.05011
 66 Cu   -0.00649    0.00378   -0.00937
 67 Cu   -0.00179   -0.01004    0.00867
 68 Cu   -0.01038   -0.05868   -0.07750
 69 Cu    0.00550   -0.00745    0.00416
 70 Cu   -0.01528   -0.00895   -0.09003
 71 Cu   -0.01269    0.05678    0.02177
 72 Cl   -0.07875    0.09532   -0.02445
 73 Cl   -0.10524    0.05226   -0.01188
 74 Cl   -0.01311    0.01297    0.10626
 75 Cl   -0.03917   -0.08504    0.01029
 76 Cl    0.06341    0.00589   -0.02855
 77 Cl    0.02515    0.15275   -0.00801
 78 Cl    0.02167   -0.03444    0.02547
 79 Cl    0.00697    0.04810    0.04824
 80 Cl   -0.03078    0.11520    0.05830
 81 Cl   -0.02100   -0.03726    0.00960
 82 Cl   -0.02955    0.01976    0.00081
 83 Cl    0.09530    0.14340    0.06678

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |     Cl     Cl  Cl|  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCu Cu |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCuCu CCu     Cu    |  
 |    |  Cl      Cu  Cl  |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.924611    0.075867    9.827664    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.588876    1.862415   11.293600    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192572    1.843238   11.287165    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.271727   -0.015344    9.986453    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.280288   -0.014449   12.581618    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.211650    1.840959   13.907647    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.592055    1.846774   13.897042    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.902596    0.011246   12.520991    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.910522   -0.001323   15.198585    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.618320    1.842846   16.537789    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.233208    1.845748   16.528142    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.291395   -0.008550   15.216084    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.317570   -0.005714   17.836732    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224834    1.845568   19.153712    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.616660    1.839776   19.188825    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.930198   -0.006919   17.838788    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.904573   -0.023284   20.466470    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593551    1.814327   21.880297    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.197311    1.817522   21.783215    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.306047   -0.019024   20.462697    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.323042   -0.057534   23.082141    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.029141    1.722376   24.368163    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.580924    1.664025   24.838031    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.843980   -0.067567   23.078658    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.963334    3.833391    9.809828    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.598711    5.572629   11.293951    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.191870    5.539291   11.280370    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.261077    3.717771    9.967636    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.284467    3.701579   12.578821    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.206948    5.550144   13.906690    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.603403    5.552431   13.907456    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902345    3.709257   12.531447    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.910155    3.690472   15.200821    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.622715    5.545645   16.543808    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.231797    5.544406   16.535604    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.292970    3.697186   15.214899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.318883    3.694351   17.836519    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.227587    5.540431   19.160968    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.613450    5.539073   19.194262    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.927319    3.693155   17.841598    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.903004    3.684613   20.470596    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.589648    5.499187   21.893829    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.192077    5.512416   21.783524    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.301889    3.681949   20.474517    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.325325    3.629012   23.104510    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.087666    5.466068   24.386479    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.605343    5.408077   24.789423    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.855298    3.641501   23.094015    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.802871    1.831365   11.297927    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.382737   -0.091891    9.867642    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.506371   -0.021080   12.542389    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824175    1.836586   13.897945    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.850347    1.846218   16.532684    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.527356   -0.006600   15.208472    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.543320   -0.003345   17.837383    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.856026    1.842843   19.152782    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.849461    1.811995   21.788050    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.526637   -0.011417   20.447722    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.518371   -0.050407   22.982066    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.964682    1.746290   24.402385    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.800201    5.519351   11.300538    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.426509    3.597896    9.855540    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508839    3.684894   12.542509    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821112    5.542667   13.900462    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.849018    5.546524   16.523238    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.525882    3.694251   15.210536    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.545711    3.695465   17.838880    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.855652    5.544826   19.141078    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.845560    5.518010   21.764268    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.532956    3.684289   20.447935    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.516587    3.661202   22.983476    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.972856    5.443700   24.346387    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.173734    1.387576   26.474132    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.273085    3.676498    7.847347    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.547671    7.101487   25.329280    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.751163   -1.724298    8.691360    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.184343    0.023749    7.856605    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.157096    5.100279   26.455564    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.639523    5.489691    8.803349    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.020377    1.459943   26.500366    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.485692    3.374180   25.309348    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.768492    2.035143    8.775572    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.680097    1.688532    8.801173    ( 0.0000,  0.0000,  0.0000)
  83 Cl    -0.001474    5.113813   26.429820    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:48:26 -5903.319001  -1.71
iter:   2 14:49:55 -5903.400916  -1.63  -1.86
iter:   3 14:51:26 -5895.030589  -2.48  -1.74
iter:   4 14:53:10 -5892.695530  -2.98  -2.07
iter:   5 14:54:44 -5892.901562  -3.34  -2.49
iter:   6 14:56:18 -5892.320978  -3.83  -2.44
iter:   7 14:57:58 -5892.186343  -3.83  -2.67
iter:   8 14:59:34 -5892.170855c -4.63  -2.94
iter:   9 15:01:12 -5892.159356c -4.25  -3.09
iter:  10 15:02:46 -5892.161463c -5.42  -3.17
iter:  11 15:04:20 -5892.163817c -4.71  -3.27
iter:  12 15:06:16 -5892.161247c -4.96  -3.23
iter:  13 15:07:42 -5892.159174c -5.94  -3.38
iter:  14 15:09:17 -5892.156492c -5.13  -3.49
iter:  15 15:10:47 -5892.157187c -6.29  -3.80
iter:  16 15:12:21 -5892.156654c -6.33  -3.83
iter:  17 15:14:05 -5892.156435c -6.98  -4.12c
iter:  18 15:15:35 -5892.156851c -6.24  -4.08c
iter:  19 15:17:14 -5892.156433c -6.92  -4.19c
iter:  20 15:18:49 -5892.156785c -7.36  -4.53c
iter:  21 15:20:25 -5892.156644c -8.60c -4.62c

Converged after 21 iterations.

Dipole moment: (-69.088479, 21.524811, -0.199198) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +646.635961
Potential:     -686.912720
External:        +0.000000
XC:            -5850.562039
Entropy (-ST):   -0.751063
Local:           -0.942316
--------------------------
Free energy:   -5892.532176
Extrapolated:  -5892.156644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.47872    1.75883
  0   437      0.67131    1.03050
  0   438      0.87805    0.23707
  0   439      0.91057    0.17708

  1   436      0.36911    1.91237
  1   437      0.38904    1.89407
  1   438      0.48381    1.74783
  1   439      0.51535    1.66977


Fermi level: 0.67741

No gap

Forces in eV/Ang:
  0 Cu    0.02777   -0.07687    0.01788
  1 Cu    0.01655    0.00183   -0.03098
  2 Cu   -0.01369    0.01847   -0.01056
  3 Cu   -0.02349   -0.01715   -0.05182
  4 Cu   -0.00525    0.03540    0.02210
  5 Cu   -0.01099    0.02071   -0.05984
  6 Cu    0.03170    0.00635   -0.02769
  7 Cu   -0.00940   -0.03865    0.07332
  8 Cu    0.00806   -0.01394   -0.01162
  9 Cu   -0.01620    0.00130   -0.00943
 10 Cu   -0.01722   -0.00758   -0.00761
 11 Cu    0.02022    0.01306   -0.00536
 12 Cu   -0.01752   -0.01007    0.04003
 13 Cu   -0.00204   -0.02775    0.00006
 14 Cu   -0.01335   -0.01877    0.00569
 15 Cu   -0.02107   -0.00590    0.00493
 16 Cu   -0.00004   -0.00936    0.03447
 17 Cu    0.03047   -0.04126   -0.01700
 18 Cu   -0.01368   -0.03467   -0.04874
 19 Cu    0.00219   -0.02430    0.06091
 20 Cu    0.00912    0.01807    0.04553
 21 Cu    0.10646    0.07447    0.03569
 22 Cu   -0.01057   -0.04736   -0.09034
 23 Cu    0.03123   -0.02317    0.04453
 24 Cu    0.06211   -0.07771    0.02841
 25 Cu   -0.00542   -0.05811   -0.01396
 26 Cu    0.00733    0.01211    0.06566
 27 Cu    0.05921   -0.02191   -0.00913
 28 Cu   -0.01030   -0.01004    0.02015
 29 Cu    0.01314   -0.01920   -0.03602
 30 Cu   -0.01089   -0.01431   -0.03727
 31 Cu   -0.01181   -0.02826    0.02762
 32 Cu    0.01148    0.02043   -0.01902
 33 Cu   -0.03041   -0.00227   -0.02040
 34 Cu   -0.01138    0.00111   -0.04256
 35 Cu    0.01149   -0.00881   -0.01134
 36 Cu   -0.02607   -0.00470    0.05389
 37 Cu   -0.00839   -0.00643   -0.03188
 38 Cu   -0.00259   -0.02338   -0.01228
 39 Cu   -0.00867   -0.00197   -0.00991
 40 Cu    0.01077   -0.04505    0.03440
 41 Cu   -0.01281   -0.00474   -0.05824
 42 Cu    0.01286   -0.00249   -0.03751
 43 Cu    0.01226   -0.03984    0.02059
 44 Cu    0.02129   -0.03493   -0.00571
 45 Cu   -0.04128    0.01384   -0.02198
 46 Cu   -0.06011   -0.05118   -0.04309
 47 Cu    0.03041    0.00161    0.04475
 48 Cu   -0.00711    0.02126    0.01648
 49 Cu    0.00667    0.14214    0.00705
 50 Cu    0.00299    0.02036    0.03238
 51 Cu    0.00370    0.02787   -0.04705
 52 Cu   -0.00369   -0.00589   -0.06172
 53 Cu   -0.00160    0.00627   -0.02514
 54 Cu    0.00302   -0.01404   -0.00446
 55 Cu   -0.00378   -0.01675   -0.00563
 56 Cu   -0.01540   -0.00730   -0.05045
 57 Cu    0.01635   -0.02746   -0.02101
 58 Cu   -0.02171    0.00903    0.08149
 59 Cu    0.00611    0.01390   -0.03612
 60 Cu   -0.01245    0.04967    0.00433
 61 Cu    0.01164    0.10627    0.03844
 62 Cu   -0.01884   -0.00869    0.04041
 63 Cu    0.01042   -0.00425   -0.05600
 64 Cu    0.00045   -0.00529   -0.01601
 65 Cu    0.00593    0.00383   -0.05489
 66 Cu   -0.00376   -0.00570   -0.01060
 67 Cu   -0.00703   -0.01949    0.01414
 68 Cu   -0.00065   -0.03112   -0.02275
 69 Cu   -0.00899   -0.02698   -0.01118
 70 Cu    0.00715   -0.03094    0.04786
 71 Cu   -0.02819    0.07147    0.03079
 72 Cl   -0.05466    0.06372   -0.00562
 73 Cl   -0.02941    0.05444    0.00642
 74 Cl   -0.04061    0.06477   -0.04886
 75 Cl    0.00311   -0.07695    0.12603
 76 Cl    0.03656    0.03114   -0.00210
 77 Cl   -0.01900    0.10973   -0.01092
 78 Cl   -0.02866   -0.07603    0.06321
 79 Cl   -0.00754    0.06587   -0.01841
 80 Cl    0.01368    0.05125   -0.02490
 81 Cl    0.00303   -0.03360    0.03447
 82 Cl   -0.05555    0.01785    0.05499
 83 Cl    0.12086    0.07507    0.00004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |     Cl     Cl  Cl|  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCu Cu |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCuCu CCu   CuCuCl  |  
 |    |  Cl              |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.933026    0.060310    9.836743    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.594873    1.862088   11.306378    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.196181    1.837199   11.295497    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.268110   -0.010112    9.994653    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.281143   -0.012373   12.598256    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.207037    1.843544   13.907438    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593344    1.847576   13.899351    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.906941    0.002210   12.537261    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.901651   -0.002668   15.199737    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.612792    1.844915   16.539534    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.224442    1.844851   16.529444    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.287165   -0.006475   15.221029    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.315203   -0.005248   17.839065    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.227619    1.841004   19.147397    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.618087    1.837651   19.185500    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.926816   -0.007930   17.834780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.907211   -0.028911   20.457163    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596965    1.797253   21.874211    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.193098    1.806965   21.765117    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.311246   -0.026661   20.464054    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.322085   -0.066620   23.085146    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.033405    1.724643   24.354295    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.577979    1.633270   24.851571    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.843559   -0.085449   23.071076    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.977313    3.808112    9.838464    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.600993    5.568111   11.295349    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196160    5.539902   11.288809    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.264326    3.711834    9.988472    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.288273    3.704396   12.596695    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204408    5.549772   13.908636    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.599694    5.552623   13.908348    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.907172    3.707483   12.540353    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.903480    3.695829   15.200107    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.613607    5.546607   16.545671    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.226140    5.546852   16.534589    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.287275    3.697469   15.218369    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.314877    3.694633   17.839463    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.231867    5.540100   19.149299    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.613605    5.535202   19.188340    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.927530    3.695578   17.835561    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.907115    3.675289   20.461075    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586539    5.486748   21.879335    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.190628    5.505272   21.759915    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.307726    3.673302   20.468851    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.332617    3.610817   23.092726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.084035    5.456991   24.366260    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.598008    5.379692   24.803575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.858550    3.635563   23.089046    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.808140    1.833604   11.316240    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.372490   -0.062973    9.879746    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.509155   -0.023081   12.555899    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820665    1.839200   13.900707    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.845453    1.846414   16.530830    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.520234   -0.005234   15.209847    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.544156   -0.003836   17.832427    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.859595    1.840504   19.144638    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.851520    1.803820   21.763267    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.531581   -0.018549   20.430809    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.517108   -0.057941   22.964832    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.966926    1.738749   24.372731    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.805697    5.528214   11.308203    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.429236    3.616212    9.883630    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508500    3.685986   12.551447    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.815718    5.542744   13.898345    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.844803    5.546643   16.524764    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.518648    3.694952   15.207274    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.544620    3.695287   17.834762    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.858824    5.542162   19.137390    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.848952    5.506656   21.747420    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.535712    3.679179   20.434669    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.516880    3.653352   22.958667    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.978928    5.435586   24.339948    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.180712    1.440510   26.480270    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.263034    3.681392    7.868582    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.546111    7.133790   25.279103    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.756067   -1.767240    8.718185    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.192001    0.020713    7.853297    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.171960    5.154116   26.462366    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.630660    5.518426    8.833075    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.003115    1.499320   26.506218    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.490084    3.413640   25.260451    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.775909    1.993511    8.802355    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.667929    1.728422    8.822088    ( 0.0000,  0.0000,  0.0000)
  83 Cl    -0.002377    5.169848   26.449607    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:22:45 -5895.547881  -2.12
iter:   2 15:24:16 -5904.552032  -2.06  -2.15
iter:   3 15:25:44 -5892.375672  -2.76  -1.72
iter:   4 15:27:18 -5892.452498  -3.45  -2.69
iter:   5 15:28:48 -5892.293015c -4.52  -2.63
iter:   6 15:30:20 -5892.221983c -4.02  -2.79
iter:   7 15:32:13 -5892.207788c -4.48  -3.04
iter:   8 15:33:41 -5892.199319c -4.57  -3.20
iter:   9 15:35:23 -5892.197659c -5.30  -3.35
iter:  10 15:36:53 -5892.196402c -4.90  -3.46
iter:  11 15:38:35 -5892.196017c -6.18  -3.63
iter:  12 15:40:06 -5892.195461c -5.65  -3.69
iter:  13 15:41:33 -5892.196801c -5.34  -3.77
iter:  14 15:43:07 -5892.195889c -6.54  -3.89
iter:  15 15:44:36 -5892.196135c -6.39  -4.05c
iter:  16 15:46:05 -5892.195431c -6.45  -4.13c
iter:  17 15:47:33 -5892.195869c -7.27  -4.22c
iter:  18 15:49:04 -5892.195228c -6.78  -4.28c
iter:  19 15:50:36 -5892.195670c -7.32  -4.51c
iter:  20 15:52:08 -5892.195760c -7.64c -4.60c

Converged after 20 iterations.

Dipole moment: (-67.459482, 23.400999, -0.218258) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +649.860842
Potential:     -689.435773
External:        +0.000000
XC:            -5851.332925
Entropy (-ST):   -0.742723
Local:           -0.916543
--------------------------
Free energy:   -5892.567121
Extrapolated:  -5892.195760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.47557    1.76165
  0   437      0.67913    0.98232
  0   438      0.87617    0.23721
  0   439      0.90094    0.19010

  1   436      0.35580    1.92152
  1   437      0.38602    1.89527
  1   438      0.49316    1.72218
  1   439      0.50592    1.69022


Fermi level: 0.67560

No gap

Forces in eV/Ang:
  0 Cu   -0.02845   -0.08779    0.00571
  1 Cu    0.00728   -0.02816   -0.02191
  2 Cu   -0.01752    0.02822    0.01251
  3 Cu   -0.00828   -0.00830   -0.02832
  4 Cu    0.01368    0.02405   -0.03278
  5 Cu   -0.00233    0.00455   -0.02838
  6 Cu    0.01572    0.00338   -0.00450
  7 Cu   -0.02829   -0.01150    0.02030
  8 Cu    0.02840   -0.00526   -0.00144
  9 Cu   -0.01467    0.00194   -0.01643
 10 Cu    0.00161    0.00102   -0.03360
 11 Cu    0.00710    0.00512   -0.00475
 12 Cu   -0.01359   -0.01373    0.03352
 13 Cu   -0.01119   -0.02390   -0.01968
 14 Cu   -0.00857   -0.02980    0.00113
 15 Cu   -0.01738   -0.00551    0.01133
 16 Cu   -0.00420   -0.01760    0.03823
 17 Cu    0.03498   -0.01906    0.00063
 18 Cu    0.00738   -0.02419   -0.01263
 19 Cu   -0.00473   -0.02173    0.03966
 20 Cu    0.04225   -0.01130   -0.00530
 21 Cu    0.01801    0.04040    0.05706
 22 Cu    0.00422   -0.02068   -0.10421
 23 Cu    0.02335    0.01559    0.05023
 24 Cu   -0.00051   -0.07836    0.01350
 25 Cu   -0.00447   -0.03124    0.00846
 26 Cu    0.00565    0.03635    0.06018
 27 Cu    0.05995   -0.01558   -0.01918
 28 Cu   -0.02288   -0.01445   -0.02891
 29 Cu    0.01266   -0.01843   -0.01681
 30 Cu   -0.01365   -0.01504   -0.02298
 31 Cu   -0.02531   -0.01709    0.01926
 32 Cu    0.01851    0.00130   -0.00189
 33 Cu   -0.01549   -0.00781   -0.03206
 34 Cu   -0.00381   -0.00756   -0.05918
 35 Cu    0.01038   -0.00511    0.00174
 36 Cu   -0.01279   -0.01587    0.03143
 37 Cu   -0.03043   -0.02253   -0.02815
 38 Cu    0.01224   -0.02376   -0.00116
 39 Cu   -0.01952   -0.01849    0.00507
 40 Cu    0.00121   -0.03001    0.04369
 41 Cu    0.00446    0.01025   -0.01505
 42 Cu    0.01968    0.00619    0.00249
 43 Cu    0.00363   -0.03727    0.01909
 44 Cu    0.00619    0.01618    0.00765
 45 Cu   -0.07509    0.02995    0.02214
 46 Cu    0.00577   -0.02288   -0.05938
 47 Cu   -0.00650   -0.00869    0.00083
 48 Cu   -0.01384    0.01134    0.00405
 49 Cu    0.07357    0.09762    0.00774
 50 Cu   -0.00822    0.04593    0.00181
 51 Cu    0.00997    0.02013   -0.01871
 52 Cu   -0.00715   -0.00091   -0.06384
 53 Cu    0.00748    0.00377   -0.02367
 54 Cu   -0.00755   -0.01436   -0.01273
 55 Cu   -0.00875   -0.02541   -0.01119
 56 Cu   -0.01859   -0.01004   -0.00285
 57 Cu    0.00817   -0.02096    0.01921
 58 Cu   -0.01930    0.01005   -0.04107
 59 Cu    0.03308    0.04513    0.07392
 60 Cu   -0.01848    0.03181    0.01894
 61 Cu    0.02519    0.08118   -0.00307
 62 Cu   -0.00648    0.00485    0.02957
 63 Cu    0.02618   -0.00057   -0.00900
 64 Cu   -0.00569   -0.00749   -0.03908
 65 Cu    0.01324    0.00102   -0.02247
 66 Cu   -0.00908   -0.01543   -0.02455
 67 Cu   -0.00681   -0.02394   -0.00088
 68 Cu   -0.00316   -0.00322    0.03274
 69 Cu   -0.01346   -0.03044   -0.01641
 70 Cu    0.01784   -0.01846   -0.02653
 71 Cu   -0.00464    0.04414    0.04241
 72 Cl   -0.01759    0.06122   -0.06420
 73 Cl    0.00775    0.04894    0.01018
 74 Cl   -0.04883    0.03653    0.11741
 75 Cl   -0.01545   -0.03556    0.11470
 76 Cl   -0.00356    0.01711    0.04056
 77 Cl   -0.01133    0.09439   -0.06567
 78 Cl    0.00642   -0.06339    0.01479
 79 Cl   -0.02318    0.07511   -0.11130
 80 Cl    0.04503    0.01630    0.14853
 81 Cl   -0.02052   -0.03673    0.00509
 82 Cl   -0.00952    0.01535    0.02514
 83 Cl    0.05744    0.05589   -0.06003

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    | Cu               |  
 |    |Cu Cl CuCuClCuClu |  
 |    |                  |  
 |  CuCu  CuCu     Cu    |  
 |    |CuCu  CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCu   CCu   CuCuCl  |  
 |    |  Cl              |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.934954    0.032448    9.842686    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.597782    1.857152   11.304542    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.195150    1.836398   11.292524    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.260963   -0.008714    9.985196    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.284697   -0.007251   12.600619    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.208599    1.846596   13.899500    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.601283    1.848026   13.897153    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.909037   -0.005722   12.545908    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.902428   -0.005011   15.197110    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.608396    1.845875   16.539416    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.218604    1.843759   16.526242    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.289166   -0.004876   15.221441    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.309977   -0.007163   17.845412    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.226986    1.834423   19.145791    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.616383    1.832122   19.186378    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.921047   -0.009930   17.834292    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.908309   -0.033588   20.459442    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.602792    1.784964   21.875898    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.193245    1.797474   21.764163    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.313012   -0.034411   20.472801    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.322191   -0.071413   23.091659    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.045526    1.737758   24.366327    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.572834    1.616459   24.844810    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.849601   -0.092238   23.080030    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.986894    3.775965    9.856396    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.598705    5.560495   11.292719    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198531    5.543417   11.293027    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.269606    3.706374    9.992914    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.290203    3.703917   12.600552    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209458    5.545872   13.903213    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.600647    5.550396   13.903398    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.908973    3.703784   12.540660    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.904500    3.699235   15.196322    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.605866    5.545905   16.544054    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.222210    5.547069   16.527318    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.288856    3.696489   15.219512    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.308590    3.692489   17.845286    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.230030    5.537236   19.142466    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.613587    5.529628   19.186985    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.924394    3.694715   17.832949    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.910047    3.664688   20.463501    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585759    5.481580   21.869060    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.191538    5.501314   21.752324    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.311311    3.663358   20.469312    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.335627    3.604138   23.088768    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.086906    5.460258   24.364881    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.598425    5.361815   24.796583    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.863766    3.632662   23.093084    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.810041    1.836874   11.320481    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.370346   -0.026006    9.884655    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511584   -0.018745   12.561253    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824613    1.843218   13.897750    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.841476    1.845834   16.523040    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.519720   -0.004089   15.204123    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.542091   -0.006554   17.827152    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.858617    1.835567   19.139557    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.849688    1.798001   21.750854    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.534922   -0.026609   20.425427    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.515933   -0.061328   22.959255    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.957402    1.747456   24.363697    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.807344    5.540728   11.309420    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.432424    3.645550    9.894046    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510122    3.687312   12.550119    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819844    5.542758   13.892121    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.841608    5.545263   16.521834    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.518894    3.694995   15.198500    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.540585    3.692940   17.829147    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.857899    5.537038   19.138937    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.848798    5.498203   21.748229    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.534582    3.672734   20.428486    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.518594    3.647550   22.952379    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.977555    5.441761   24.350311    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.170853    1.466200   26.473338    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.249306    3.699103    7.875901    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.540162    7.150362   25.302397    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.751749   -1.793795    8.732365    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.197316    0.019195    7.854445    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.174058    5.199943   26.459916    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.631336    5.523837    8.835899    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.007189    1.519914   26.494220    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.496414    3.439740   25.281288    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.772527    1.972505    8.803044    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.660318    1.746374    8.820269    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.017732    5.206786   26.458265    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:54:31 -5894.614948  -2.52
iter:   2 15:56:01 -5915.327689  -1.96  -2.11
iter:   3 15:57:30 -5893.597218  -2.47  -1.62
iter:   4 15:59:00 -5892.351280  -3.01  -2.35
iter:   5 16:00:54 -5892.288678  -4.26  -2.82
iter:   6 16:02:40 -5892.244058c -4.17  -2.97
iter:   7 16:04:18 -5892.229721c -4.72  -3.15
iter:   8 16:05:54 -5892.228495c -4.93  -3.34
iter:   9 16:07:38 -5892.228572c -5.64  -3.52
iter:  10 16:09:06 -5892.226449c -5.83  -3.63
iter:  11 16:10:33 -5892.232124c -5.54  -3.69
iter:  12 16:12:05 -5892.227465c -5.84  -3.57
iter:  13 16:13:34 -5892.227618c -6.53  -4.00c
iter:  14 16:15:00 -5892.227809c -6.08  -4.01c
iter:  15 16:16:28 -5892.227618c -7.19  -4.28c
iter:  16 16:17:57 -5892.227590c -6.85  -4.30c
iter:  17 16:19:23 -5892.227493c -7.29  -4.40c
iter:  18 16:20:55 -5892.227670c -7.52c -4.58c

Converged after 18 iterations.

Dipole moment: (-68.504172, 24.439845, -0.207178) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +649.415481
Potential:     -689.103759
External:        +0.000000
XC:            -5851.244085
Entropy (-ST):   -0.744740
Local:           -0.922937
--------------------------
Free energy:   -5892.600040
Extrapolated:  -5892.227670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.47858    1.75899
  0   437      0.67917    0.99087
  0   438      0.87578    0.24172
  0   439      0.90226    0.19084

  1   436      0.36310    1.91722
  1   437      0.38726    1.89578
  1   438      0.49575    1.72016
  1   439      0.50615    1.69419


Fermi level: 0.67735

No gap

Forces in eV/Ang:
  0 Cu   -0.05090   -0.05630   -0.01558
  1 Cu    0.00274   -0.04166   -0.01210
  2 Cu   -0.01038    0.03083    0.03137
  3 Cu    0.01075   -0.00028   -0.00224
  4 Cu    0.01788    0.00587   -0.05756
  5 Cu    0.00212   -0.00877    0.00563
  6 Cu   -0.00937    0.00041    0.01141
  7 Cu   -0.03084    0.01815   -0.02125
  8 Cu    0.02522   -0.00022    0.00700
  9 Cu   -0.00882   -0.00591   -0.01593
 10 Cu    0.01277    0.00106   -0.04112
 11 Cu   -0.00165   -0.00316   -0.00767
 12 Cu   -0.00445   -0.01849    0.00347
 13 Cu   -0.01416   -0.01891   -0.02790
 14 Cu   -0.00279   -0.02958   -0.00137
 15 Cu   -0.00895   -0.00913    0.00078
 16 Cu   -0.00331   -0.02406    0.02167
 17 Cu    0.01392    0.00858    0.01330
 18 Cu    0.02200   -0.00301    0.01155
 19 Cu   -0.01114   -0.01549    0.00041
 20 Cu    0.03159   -0.01151   -0.02222
 21 Cu    0.01266    0.00706   -0.00801
 22 Cu    0.01684    0.00650   -0.13418
 23 Cu    0.01129    0.03458    0.02903
 24 Cu   -0.04680   -0.04176   -0.00794
 25 Cu    0.00777   -0.00036    0.01924
 26 Cu    0.00470    0.04372    0.03201
 27 Cu    0.03998   -0.00795   -0.02642
 28 Cu   -0.02379   -0.01761   -0.05332
 29 Cu    0.00158   -0.00480    0.00378
 30 Cu   -0.01284   -0.01008   -0.00304
 31 Cu   -0.02680   -0.00228    0.01729
 32 Cu    0.01200   -0.01434    0.01007
 33 Cu    0.00403   -0.00818   -0.02792
 34 Cu   -0.00042   -0.01115   -0.04634
 35 Cu    0.00614   -0.00047   -0.00014
 36 Cu    0.00209   -0.02019   -0.00320
 37 Cu   -0.03072   -0.02749   -0.01756
 38 Cu    0.01179   -0.01935    0.00546
 39 Cu   -0.02340   -0.02628    0.00965
 40 Cu   -0.00727   -0.01149    0.02486
 41 Cu    0.02486    0.01840    0.03249
 42 Cu    0.02325    0.00190    0.03199
 43 Cu   -0.01075   -0.02122    0.01370
 44 Cu   -0.01204    0.04642    0.01536
 45 Cu   -0.02046    0.02345    0.01297
 46 Cu    0.02008    0.00801   -0.06914
 47 Cu   -0.01829   -0.00646   -0.02947
 48 Cu   -0.01664    0.00816   -0.01991
 49 Cu    0.10619    0.00985   -0.00027
 50 Cu   -0.01229    0.04830   -0.02020
 51 Cu    0.00878    0.00738   -0.00067
 52 Cu   -0.00321   -0.00312   -0.03828
 53 Cu    0.01165   -0.00180   -0.01513
 54 Cu   -0.01505   -0.01535   -0.01558
 55 Cu   -0.01300   -0.02573   -0.00937
 56 Cu   -0.00637   -0.00493    0.04693
 57 Cu   -0.00438   -0.01347    0.01692
 58 Cu   -0.00242   -0.00155    0.06526
 59 Cu    0.01057    0.02189    0.06858
 60 Cu   -0.01733    0.00392    0.00802
 61 Cu    0.04167    0.02657   -0.03837
 62 Cu   -0.00118    0.01262    0.02142
 63 Cu    0.02377    0.00732    0.02268
 64 Cu   -0.00577   -0.00583   -0.03884
 65 Cu    0.01462   -0.00121    0.00585
 66 Cu   -0.00891   -0.01762   -0.02722
 67 Cu   -0.00640   -0.02322   -0.00942
 68 Cu   -0.00141    0.00832    0.04936
 69 Cu   -0.00730   -0.02127   -0.01555
 70 Cu    0.01312   -0.02076    0.06197
 71 Cu   -0.02841    0.02201    0.03583
 72 Cl   -0.01756    0.06936    0.00515
 73 Cl    0.03896    0.01021    0.02348
 74 Cl   -0.02859    0.01227   -0.04241
 75 Cl    0.01754   -0.00121    0.10316
 76 Cl   -0.04923    0.00235    0.05973
 77 Cl   -0.00931    0.05117   -0.02252
 78 Cl   -0.01789   -0.02241    0.01903
 79 Cl    0.00559    0.07624   -0.06647
 80 Cl    0.04202    0.02587    0.04732
 81 Cl   -0.00046   -0.05210    0.00860
 82 Cl   -0.00623    0.04570    0.01920
 83 Cl   -0.00157    0.03314   -0.06006

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    | Cu               |  
 |    |Cu Cl CuCuClCuClu |  
 |    |                  |  
 |  CuCu  CuCu     Cu    |  
 |    |CuCu  CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu          Cu    |  
 |    |                  |  
 |  CuCu   CCu   CuCuCl  |  
 |    |  Cl              |  
 |    |                  |  
 |    |CCu    Cl  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.934406    0.010031    9.844139    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.601277    1.849246   11.300231    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.193484    1.840113   11.293998    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.257191   -0.008554    9.977767    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.288569   -0.002851   12.594402    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209365    1.847426   13.893745    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.605090    1.848502   13.894991    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.906799   -0.008615   12.549230    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.905668   -0.006882   15.195675    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.604547    1.845406   16.536549    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.216601    1.842824   16.519027    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.291034   -0.003985   15.219363    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.306044   -0.011039   17.850356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224672    1.827316   19.141685    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.614811    1.824724   19.187575    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.916254   -0.012704   17.833979    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.908451   -0.039907   20.464892    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.607737    1.778522   21.879217    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196062    1.791184   21.764648    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.312522   -0.041424   20.480539    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.325970   -0.074289   23.096160    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.056767    1.749311   24.372903    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.573928    1.606827   24.820993    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.854892   -0.092306   23.090528    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.991864    3.751424    9.866796    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.599499    5.554425   11.292856    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201288    5.551186   11.300518    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278854    3.701247    9.992528    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.288600    3.700840   12.595505    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.212790    5.543052   13.898871    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.599320    5.547531   13.897615    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.906879    3.700905   12.543175    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.906708    3.699733   15.194405    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.601267    5.544362   16.538640    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.219808    5.545835   16.516711    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.291030    3.695556   15.218673    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.304553    3.688446   17.849488    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.225459    5.532050   19.135980    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.614335    5.523398   19.187217    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.919654    3.690846   17.832408    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.910947    3.656448   20.469359    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.588567    5.480830   21.867183    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.196238    5.498813   21.752135    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.311958    3.654293   20.473704    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.336726    3.605591   23.089692    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.085222    5.464422   24.365549    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.598961    5.351829   24.783755    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.865358    3.630565   23.093377    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.809483    1.840501   11.319608    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.380210   -0.001229    9.885289    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512345   -0.009759   12.561936    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.828217    1.846669   13.892830    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.839194    1.844739   16.512477    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.521243   -0.003545   15.197535    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.539437   -0.010591   17.822535    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.856342    1.828987   19.135842    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.847749    1.793859   21.750571    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.536420   -0.033882   20.425820    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.515022   -0.062723   22.967465    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.953061    1.755167   24.362564    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.806566    5.548963   11.310058    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.438510    3.666875    9.895917    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510432    3.689692   12.552409    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825411    5.544009   13.887813    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.839627    5.543611   16.514939    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.521160    3.694818   15.192440    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.537444    3.689207   17.822653    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.856439    5.530578   19.139807    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.847885    5.493572   21.755427    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.532816    3.666246   20.425170    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.520594    3.640979   22.959125    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.972020    5.450518   24.361050    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.159389    1.490551   26.470275    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.243982    3.710933    7.882266    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.534026    7.163556   25.309106    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.748283   -1.813774    8.754034    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.193898    0.020665    7.861230    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.174422    5.232681   26.458553    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.626415    5.525031    8.840971    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.010435    1.541325   26.482413    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.501760    3.463876   25.296749    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.769221    1.948738    8.804562    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.651011    1.767929    8.821127    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.033347    5.231704   26.458962    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:23:12 -5893.546436  -2.62
iter:   2 16:24:41 -5901.438522  -2.20  -2.21
iter:   3 16:26:10 -5893.536819  -2.54  -1.86
iter:   4 16:27:36 -5892.355080  -3.34  -2.35
iter:   5 16:29:03 -5892.312941  -4.28  -2.90
iter:   6 16:30:29 -5892.269036c -4.26  -2.95
iter:   7 16:31:57 -5892.251355c -4.38  -3.24
iter:   8 16:33:26 -5892.257740c -5.02  -3.33
iter:   9 16:34:53 -5892.252734c -5.49  -3.45
iter:  10 16:36:40 -5892.250560c -5.64  -3.60
iter:  11 16:38:38 -5892.252619c -6.10  -3.67
iter:  12 16:41:05 -5892.252247c -5.65  -3.72
iter:  13 16:43:17 -5892.251727c -6.39  -3.93
iter:  14 16:44:52 -5892.251398c -6.80  -4.26c
iter:  15 16:46:19 -5892.251262c -6.59  -4.33c
iter:  16 16:47:48 -5892.251518c -6.93  -4.41c
iter:  17 16:49:13 -5892.251285c -7.77c -4.65c

Converged after 17 iterations.

Dipole moment: (-69.814237, 24.988077, -0.219145) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +649.929204
Potential:     -689.487358
External:        +0.000000
XC:            -5851.404740
Entropy (-ST):   -0.743725
Local:           -0.916528
--------------------------
Free energy:   -5892.623148
Extrapolated:  -5892.251285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.48422    1.75901
  0   437      0.68433    0.99332
  0   438      0.88044    0.24381
  0   439      0.90953    0.18807

  1   436      0.37219    1.91445
  1   437      0.39164    1.89702
  1   438      0.50311    1.71602
  1   439      0.51220    1.69314


Fermi level: 0.68299

No gap

Forces in eV/Ang:
  0 Cu    0.00103   -0.01346    0.02090
  1 Cu   -0.00932   -0.02718    0.00473
  2 Cu    0.00209    0.01720    0.01913
  3 Cu    0.01729    0.00808    0.02152
  4 Cu    0.00200   -0.00913   -0.04131
  5 Cu    0.00463   -0.01073    0.03085
  6 Cu   -0.02066   -0.00473    0.01556
  7 Cu   -0.01393    0.02926   -0.03125
  8 Cu    0.00858    0.00224    0.00272
  9 Cu    0.00188   -0.01511    0.00004
 10 Cu    0.01070   -0.00435   -0.01937
 11 Cu   -0.00183   -0.00865   -0.01134
 12 Cu   -0.00078   -0.02069   -0.02165
 13 Cu   -0.01135   -0.01154   -0.01584
 14 Cu   -0.00290   -0.02058    0.00480
 15 Cu   -0.00114   -0.01270   -0.00813
 16 Cu    0.00102   -0.01858    0.00373
 17 Cu   -0.01157    0.01985    0.01503
 18 Cu    0.02362    0.00674    0.01796
 19 Cu   -0.01195   -0.00775   -0.02592
 20 Cu    0.00623   -0.01082   -0.02679
 21 Cu    0.00120   -0.00167   -0.01188
 22 Cu    0.01271    0.03347   -0.07083
 23 Cu    0.00285    0.03461   -0.00713
 24 Cu   -0.03732   -0.01677   -0.00476
 25 Cu    0.00258    0.01548    0.02864
 26 Cu   -0.00181    0.01782   -0.00767
 27 Cu    0.01571   -0.00261   -0.01494
 28 Cu   -0.01467   -0.01161   -0.04333
 29 Cu   -0.00501    0.01211    0.01566
 30 Cu   -0.00196   -0.00133    0.01289
 31 Cu   -0.01688    0.00784    0.00338
 32 Cu    0.00316   -0.02093    0.01206
 33 Cu    0.01505   -0.00888   -0.00288
 34 Cu    0.00083   -0.01432   -0.00533
 35 Cu    0.00264    0.00042   -0.00628
 36 Cu    0.00603   -0.01740   -0.02362
 37 Cu   -0.01422   -0.02409    0.00225
 38 Cu   -0.00236   -0.01407    0.01144
 39 Cu   -0.01470   -0.02526    0.00639
 40 Cu   -0.00863    0.00071   -0.00368
 41 Cu    0.02936    0.01302    0.04530
 42 Cu    0.01460   -0.00678    0.03730
 43 Cu   -0.01527   -0.00182    0.00388
 44 Cu   -0.01812    0.04755    0.01259
 45 Cu    0.00855   -0.00605   -0.00060
 46 Cu    0.02553    0.02832   -0.04472
 47 Cu   -0.01112   -0.00399   -0.03324
 48 Cu   -0.00805    0.01017   -0.02758
 49 Cu    0.04550   -0.04193    0.01406
 50 Cu   -0.00781    0.02457   -0.02290
 51 Cu    0.00577   -0.00624    0.00867
 52 Cu    0.00073   -0.00987    0.00562
 53 Cu    0.01103   -0.00622   -0.00730
 54 Cu   -0.01599   -0.01612   -0.01356
 55 Cu   -0.01439   -0.01871    0.00011
 56 Cu    0.00868   -0.00497    0.05267
 57 Cu   -0.01326   -0.00837    0.01447
 58 Cu    0.01418   -0.00097    0.03351
 59 Cu    0.00107    0.01065    0.04530
 60 Cu   -0.00273   -0.01444    0.00862
 61 Cu    0.01422   -0.00995   -0.00449
 62 Cu    0.00018    0.01551   -0.00159
 63 Cu    0.00974    0.01219    0.02352
 64 Cu   -0.00274   -0.00506   -0.01065
 65 Cu    0.01058   -0.00355    0.01573
 66 Cu   -0.00948   -0.01468   -0.01692
 67 Cu   -0.00915   -0.01868   -0.00857
 68 Cu    0.00399    0.00633    0.03557
 69 Cu   -0.00116   -0.01050    0.00165
 70 Cu    0.00361   -0.00809    0.05016
 71 Cu   -0.01542   -0.00705    0.00982
 72 Cl   -0.01920    0.07164   -0.00934
 73 Cl    0.00555   -0.01467    0.01168
 74 Cl   -0.01489    0.02029   -0.03744
 75 Cl    0.01568   -0.01010    0.04550
 76 Cl   -0.04048   -0.01796    0.04593
 77 Cl   -0.03350    0.02767   -0.00461
 78 Cl    0.01068    0.04063   -0.01360
 79 Cl    0.05621    0.06351   -0.05526
 80 Cl    0.02902    0.01392    0.01161
 81 Cl    0.00237   -0.04356   -0.00542
 82 Cl    0.02311    0.05509   -0.01146
 83 Cl   -0.02388    0.02658   -0.04197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    | Cu               |  
 |    |Cu Cl CuCuClCuClu |  
 |    |                  |  
 |  CuCu  CuCu     Cu    |  
 |    |CuCu  CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu          |  
 |    |                  |  
 |  CuCu   CCu   CuCuCl  |  
 |    |  Cl              |  
 |    |                  |  
 |    |Cl     Cu  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.935763   -0.009225    9.850536    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.601528    1.840337   11.301335    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192222    1.844721   11.297484    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.255306   -0.006222    9.976831    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.290788   -0.000812   12.588137    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.210642    1.847607   13.892774    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.605786    1.847990   13.895980    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.905136   -0.007652   12.549537    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.908522   -0.007945   15.194097    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.601492    1.842791   16.534945    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.215529    1.841590   16.512028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.291888   -0.004374   15.216165    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.302879   -0.016864   17.850596    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.221910    1.820350   19.137765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.613130    1.816559   19.189663    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.912544   -0.016241   17.832364    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909094   -0.046417   20.469409    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.609486    1.774860   21.883045    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.201430    1.786460   21.766275    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.311309   -0.048420   20.481987    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.328696   -0.078959   23.094015    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.064468    1.758129   24.376996    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.574659    1.601613   24.797961    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.858836   -0.089062   23.095710    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.990720    3.728506    9.877016    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.599164    5.552040   11.299442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202255    5.557732   11.304838    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.285857    3.696909    9.992346    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.286336    3.697478   12.589307    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.214771    5.542210   13.896476    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.598691    5.545658   13.895690    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.903762    3.699656   12.545775    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.907936    3.697668   15.193518    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.599298    5.542315   16.534914    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.217294    5.542890   16.508804    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.292541    3.694877   15.217483    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.302043    3.683575   17.849690    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.220644    5.525061   19.131238    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.614722    5.516728   19.188779    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.914382    3.684627   17.832280    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.910911    3.648806   20.472782    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.594926    5.480165   21.869705    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.200485    5.494986   21.753917    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.311136    3.647160   20.476337    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.335777    3.610890   23.088897    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.085612    5.464782   24.362416    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.602838    5.345590   24.769502    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.865842    3.627054   23.089202    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.807983    1.844144   11.319237    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.389765    0.014422    9.889401    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511860   -0.000831   12.561643    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.831525    1.848440   13.890820    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.837023    1.842358   16.506022    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.522725   -0.003995   15.191703    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.535216   -0.015914   17.817323    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.853283    1.821630   19.132273    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.848511    1.789210   21.754005    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.535934   -0.040928   20.426445    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.516704   -0.064848   22.970308    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.949117    1.761185   24.364198    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.805791    5.554184   11.315373    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.442637    3.683173    9.898519    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510893    3.693388   12.553626    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.830191    5.546368   13.887713    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.837252    5.541815   16.509922    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.523473    3.694218   15.188599    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.533752    3.684772   17.815548    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.854329    5.523239   19.139577    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.847943    5.489624   21.761953    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.531626    3.659750   20.422062    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.522422    3.635092   22.963860    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.968334    5.454238   24.367981    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.151913    1.523171   26.466957    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.241460    3.718647    7.891017    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.527541    7.181952   25.307087    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.748768   -1.838977    8.777066    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.190118    0.018132    7.874338    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.170683    5.266521   26.456575    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.625583    5.540312    8.844827    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.006303    1.568254   26.466784    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.507471    3.484928   25.304602    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.770078    1.921721    8.807332    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.647120    1.794103    8.822643    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.041911    5.260503   26.455574    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:51:36 -5893.053252  -2.73
iter:   2 16:53:19 -5896.955411  -2.46  -2.34
iter:   3 16:54:59 -5892.799900  -2.89  -2.01
iter:   4 16:56:37 -5892.305961  -3.67  -2.55
iter:   5 16:58:00 -5892.291076  -4.62  -3.04
iter:   6 16:59:28 -5892.269067c -4.43  -3.10
iter:   7 17:00:45 -5892.265541c -5.04  -3.43
iter:   8 17:02:17 -5892.269473c -5.19  -3.46
iter:   9 17:03:52 -5892.267400c -6.18  -3.64
iter:  10 17:05:27 -5892.266064c -6.33  -3.76
iter:  11 17:07:11 -5892.266038c -5.77  -3.75
iter:  12 17:09:08 -5892.266701c -6.22  -3.90
iter:  13 17:10:40 -5892.266686c -6.99  -4.28c
iter:  14 17:12:05 -5892.266460c -6.74  -4.35c
iter:  15 17:13:40 -5892.266573c -7.62c -4.46c

Converged after 15 iterations.

Dipole moment: (-71.045381, 25.962076, -0.227437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +651.115308
Potential:     -690.376738
External:        +0.000000
XC:            -5851.722380
Entropy (-ST):   -0.742105
Local:           -0.911710
--------------------------
Free energy:   -5892.637626
Extrapolated:  -5892.266573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.48993    1.76010
  0   437      0.68960    0.99810
  0   438      0.88700    0.24309
  0   439      0.91743    0.18523

  1   436      0.37940    1.91364
  1   437      0.39684    1.89802
  1   438      0.51057    1.71299
  1   439      0.51953    1.69025


Fermi level: 0.68922

No gap

Forces in eV/Ang:
  0 Cu    0.03159    0.02360    0.04635
  1 Cu   -0.00708   -0.00028    0.00415
  2 Cu    0.00947    0.00663    0.00615
  3 Cu    0.01476    0.00520    0.01960
  4 Cu   -0.01480   -0.01428   -0.00279
  5 Cu    0.00108   -0.00685    0.03355
  6 Cu   -0.02122   -0.00697    0.01493
  7 Cu    0.00127    0.02093   -0.01181
  8 Cu   -0.00800   -0.00050    0.00223
  9 Cu    0.00675   -0.02119    0.00817
 10 Cu    0.00561   -0.01307    0.00599
 11 Cu    0.00323   -0.01136   -0.00590
 12 Cu   -0.00164   -0.01952   -0.03126
 13 Cu   -0.00637   -0.00849   -0.00514
 14 Cu   -0.00726   -0.01273    0.00397
 15 Cu    0.00326   -0.01615   -0.01001
 16 Cu    0.00361   -0.01027   -0.01166
 17 Cu   -0.02452    0.01931   -0.00042
 18 Cu    0.01130    0.01006   -0.00054
 19 Cu   -0.01192   -0.00337   -0.03298
 20 Cu   -0.01659   -0.00031   -0.00750
 21 Cu   -0.00644   -0.00423   -0.01279
 22 Cu    0.03784    0.05360   -0.03212
 23 Cu    0.00585    0.02508   -0.02184
 24 Cu    0.00141   -0.00013   -0.00139
 25 Cu   -0.00084    0.01237    0.02069
 26 Cu   -0.00356   -0.01417   -0.02356
 27 Cu   -0.00683    0.00728   -0.00692
 28 Cu   -0.00588   -0.00034   -0.01407
 29 Cu   -0.00938    0.01865    0.01730
 30 Cu    0.00535    0.00322    0.02214
 31 Cu   -0.00440    0.00920    0.00227
 32 Cu   -0.00383   -0.01639    0.01284
 33 Cu    0.01604   -0.01030    0.01166
 34 Cu    0.00030   -0.01374    0.02198
 35 Cu    0.00133   -0.00218   -0.00885
 36 Cu    0.00208   -0.01327   -0.02650
 37 Cu    0.00228   -0.01772    0.01437
 38 Cu   -0.01640   -0.00991    0.00806
 39 Cu   -0.00449   -0.01923   -0.00021
 40 Cu   -0.00535    0.00600   -0.02362
 41 Cu    0.01533    0.00574    0.02766
 42 Cu    0.01291   -0.01157    0.01977
 43 Cu   -0.01657    0.00885   -0.00522
 44 Cu   -0.01617    0.02779    0.01115
 45 Cu    0.02079   -0.02104    0.01341
 46 Cu    0.00526    0.04619   -0.01408
 47 Cu    0.00188   -0.00197   -0.01689
 48 Cu   -0.00251    0.01399   -0.03010
 49 Cu    0.00618   -0.05723    0.01684
 50 Cu   -0.00140   -0.00348   -0.01220
 51 Cu    0.00165   -0.01231    0.00853
 52 Cu    0.00726   -0.01627    0.02843
 53 Cu    0.00942   -0.01002    0.00397
 54 Cu   -0.01103   -0.01577   -0.00441
 55 Cu   -0.01338   -0.01115    0.01040
 56 Cu    0.01487   -0.00044    0.02986
 57 Cu   -0.01333   -0.00641    0.00275
 58 Cu    0.02120   -0.00362    0.01319
 59 Cu   -0.00061   -0.00353   -0.01612
 60 Cu    0.00687   -0.02684   -0.01115
 61 Cu   -0.01194   -0.01504    0.01554
 62 Cu   -0.00479    0.01459   -0.00420
 63 Cu   -0.00293    0.00777    0.01306
 64 Cu    0.00503   -0.00644    0.00994
 65 Cu    0.00674   -0.00285    0.01607
 66 Cu   -0.00606   -0.01174    0.00131
 67 Cu   -0.01212   -0.01460   -0.00762
 68 Cu    0.00639   -0.00016    0.00414
 69 Cu    0.00388   -0.00379    0.01425
 70 Cu   -0.00075    0.00162    0.02789
 71 Cu   -0.01244   -0.00601   -0.01168
 72 Cl   -0.05461    0.06053   -0.05365
 73 Cl   -0.03166   -0.02412    0.01750
 74 Cl   -0.00636    0.00174   -0.00045
 75 Cl    0.01427   -0.01952   -0.00207
 76 Cl   -0.01887   -0.02195    0.01743
 77 Cl   -0.02945    0.00880   -0.04339
 78 Cl    0.04303    0.06499   -0.01327
 79 Cl    0.10112    0.03560   -0.00332
 80 Cl    0.00301    0.01933    0.02438
 81 Cl    0.00739   -0.05437   -0.01143
 82 Cl    0.03413    0.04345   -0.03786
 83 Cl   -0.00151    0.01861   -0.03586

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCu Cu |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu          |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu          |  
 |    |                  |  
 |  CuCu   CCuCu CuCuCl  |  
 |    |  Cl              |  
 |    |                  |  
 |    |Cl     Cu  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.939260   -0.028125    9.863195    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.600529    1.831413   11.302242    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.191561    1.851132   11.301464    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.254612   -0.003316    9.977068    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.290319   -0.000156   12.583047    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.212441    1.847488   13.894670    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.604430    1.846638   13.898937    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.903038   -0.004453   12.549935    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.911012   -0.009272   15.192990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.598985    1.836960   16.534231    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.215097    1.838292   16.505442    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.293910   -0.006376   15.213009    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.298999   -0.025841   17.847045    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.218083    1.811617   19.132952    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.609863    1.805993   19.192004    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.908945   -0.022249   17.829836    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.910326   -0.054182   20.473594    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.608388    1.773408   21.886295    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.208573    1.782686   21.767224    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.308248   -0.056257   20.479485    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.329280   -0.083274   23.091008    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.073052    1.767733   24.383295    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.580355    1.604012   24.768933    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.864593   -0.081975   23.099050    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.988741    3.702868    9.886193    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.598055    5.550410   11.308870    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202227    5.562029   11.306682    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.291396    3.693823    9.989116    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.282836    3.694017   12.582491    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.216068    5.543184   13.894895    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.599247    5.543770   13.896588    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899558    3.698993   12.549068    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.909170    3.693442   15.194463    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.599408    5.538626   16.532447    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.214421    5.537749   16.502859    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.294889    3.693630   15.215489    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.299331    3.676602   17.846831    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.215630    5.515116   19.127997    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.612768    5.508150   19.190967    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.907990    3.675326   17.832351    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.910287    3.640841   20.474186    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.602945    5.480283   21.874398    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207239    5.489452   21.757629    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.307972    3.640366   20.478260    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.332884    3.619739   23.089474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.089450    5.463136   24.362124    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.607012    5.345697   24.751488    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.867213    3.622934   23.083625    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.804854    1.850056   11.314343    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.401833    0.025361    9.895369    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511180    0.008046   12.560571    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.835726    1.849104   13.889328    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.835900    1.837464   16.502596    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.525831   -0.005979   15.186406    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.529059   -0.023862   17.811503    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.848064    1.812254   19.129765    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.851166    1.784548   21.759648    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.533774   -0.049320   20.427309    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.520810   -0.067611   22.975790    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.943999    1.767263   24.364327    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.804710    5.556592   11.318958    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.445160    3.700902    9.899314    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510459    3.699145   12.554912    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.835381    5.549338   13.888891    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.835560    5.538785   16.505871    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.527314    3.693219   15.186357    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.528932    3.678361   17.808611    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.850117    5.513292   19.137544    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.848749    5.485137   21.767793    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.530863    3.651945   20.420868    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.524104    3.629130   22.972843    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.962577    5.458760   24.374622    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.137348    1.564364   26.454263    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.236004    3.724924    7.903992    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.519518    7.201652   25.308735    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.752113   -1.868801    8.801562    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.185357    0.012441    7.891753    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.162845    5.304584   26.445384    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.632385    5.564785    8.848575    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.009751    1.600137   26.450271    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.514147    3.508465   25.318678    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.772788    1.887527    8.808331    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.647667    1.823909    8.819240    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.052533    5.294029   26.445197    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:16:15 -5892.947939  -2.62
iter:   2 17:17:51 -5894.090243  -2.61  -2.36
iter:   3 17:19:19 -5893.031990  -2.96  -2.28
iter:   4 17:20:50 -5892.298003  -3.76  -2.43
iter:   5 17:22:25 -5892.283683  -4.79  -3.09
iter:   6 17:23:53 -5892.281386c -4.79  -3.18
iter:   7 17:25:25 -5892.273388c -5.04  -3.25
iter:   8 17:27:04 -5892.273632c -5.46  -3.51
iter:   9 17:28:35 -5892.273279c -5.88  -3.60
iter:  10 17:30:11 -5892.274123c -6.16  -3.72
iter:  11 17:31:40 -5892.273642c -6.20  -3.74
iter:  12 17:33:07 -5892.274140c -6.27  -3.98
iter:  13 17:34:46 -5892.272715c -6.60  -4.07c
iter:  14 17:36:21 -5892.273505c -6.96  -4.21c
iter:  15 17:37:55 -5892.272918c -6.85  -4.23c
iter:  16 17:39:24 -5892.273048c -7.63c -4.46c

Converged after 16 iterations.

Dipole moment: (-73.439288, 27.555250, -0.225378) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +652.963094
Potential:     -691.804583
External:        +0.000000
XC:            -5852.160749
Entropy (-ST):   -0.742735
Local:           -0.899443
--------------------------
Free energy:   -5892.644416
Extrapolated:  -5892.273048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.50016    1.75773
  0   437      0.69650    1.00916
  0   438      0.89551    0.24441
  0   439      0.92680    0.18480

  1   436      0.39266    1.91015
  1   437      0.40591    1.89806
  1   438      0.52090    1.70999
  1   439      0.52905    1.68919


Fermi level: 0.69833

No gap

Forces in eV/Ang:
  0 Cu    0.04808    0.06380    0.05821
  1 Cu   -0.00743    0.03733    0.01027
  2 Cu    0.02318   -0.01703   -0.00110
  3 Cu    0.02095    0.00664    0.02415
  4 Cu   -0.02605   -0.00850    0.02316
  5 Cu   -0.00169    0.00066    0.01765
  6 Cu   -0.01057   -0.00485   -0.00493
  7 Cu    0.01801    0.00312    0.01112
  8 Cu   -0.01494   -0.00411    0.00149
  9 Cu    0.01160   -0.01759    0.01373
 10 Cu    0.00280   -0.01836    0.02980
 11 Cu    0.00192   -0.01358    0.00051
 12 Cu   -0.00084   -0.00920   -0.01811
 13 Cu   -0.00053    0.00072    0.01248
 14 Cu   -0.01247    0.00207   -0.00137
 15 Cu    0.00408   -0.01688    0.00198
 16 Cu   -0.00350    0.00114   -0.02545
 17 Cu   -0.02374    0.01205   -0.01498
 18 Cu   -0.00826    0.01119   -0.00193
 19 Cu   -0.00610    0.00173   -0.02624
 20 Cu   -0.01769    0.00542    0.00421
 21 Cu    0.01994   -0.00260   -0.07154
 22 Cu   -0.00412    0.08277   -0.03230
 23 Cu    0.01075   -0.00453   -0.03878
 24 Cu    0.01357    0.02691    0.01956
 25 Cu   -0.00259    0.00867    0.00360
 26 Cu   -0.00052   -0.04145   -0.01797
 27 Cu   -0.02006    0.00440    0.00694
 28 Cu    0.00943    0.00790    0.01739
 29 Cu   -0.01063    0.01470    0.01311
 30 Cu    0.00894    0.00543    0.01697
 31 Cu    0.00948   -0.00354    0.00177
 32 Cu   -0.00433   -0.00627    0.00620
 33 Cu    0.01016   -0.01429    0.02183
 34 Cu    0.00600   -0.01186    0.03913
 35 Cu   -0.00543   -0.00706   -0.00905
 36 Cu   -0.00297   -0.00841   -0.01384
 37 Cu    0.01209   -0.00366    0.02560
 38 Cu   -0.02293    0.00169    0.00078
 39 Cu    0.00898   -0.00687   -0.00287
 40 Cu   -0.00589    0.01344   -0.03542
 41 Cu   -0.00151   -0.00021    0.00756
 42 Cu   -0.00307   -0.00885    0.00692
 43 Cu   -0.00382    0.01878   -0.01530
 44 Cu   -0.00092   -0.00616    0.00381
 45 Cu    0.03541   -0.02561   -0.03215
 46 Cu   -0.02786    0.06740   -0.02702
 47 Cu    0.01362   -0.00179    0.00239
 48 Cu    0.00553    0.00741   -0.01713
 49 Cu   -0.04046   -0.04360    0.01506
 50 Cu    0.00418   -0.03286   -0.01047
 51 Cu   -0.01570   -0.01384   -0.00291
 52 Cu    0.00886   -0.01541    0.03514
 53 Cu   -0.00038   -0.01090    0.01670
 54 Cu    0.00215   -0.01013    0.01381
 55 Cu   -0.00370    0.00030    0.01897
 56 Cu    0.00520    0.00464   -0.00034
 57 Cu   -0.00369   -0.00030   -0.00153
 58 Cu    0.01120    0.00264   -0.01719
 59 Cu    0.01230   -0.01715   -0.04374
 60 Cu    0.01068   -0.02782   -0.01451
 61 Cu   -0.01557   -0.02941    0.03743
 62 Cu   -0.00985   -0.00305   -0.00428
 63 Cu   -0.02075   -0.00826   -0.00847
 64 Cu    0.01006   -0.01192    0.02096
 65 Cu   -0.00296   -0.00364    0.00896
 66 Cu    0.00168   -0.00842    0.02491
 67 Cu   -0.00994   -0.00013   -0.00065
 68 Cu    0.00617   -0.00048   -0.02274
 69 Cu    0.00491   -0.00016    0.02747
 70 Cu   -0.00433    0.01202   -0.00103
 71 Cu   -0.01624   -0.00490   -0.05928
 72 Cl    0.02381    0.04584    0.05545
 73 Cl   -0.01572   -0.02805   -0.04835
 74 Cl    0.01920    0.02411    0.03910
 75 Cl    0.01047   -0.00754   -0.04765
 76 Cl    0.01201   -0.02664   -0.02333
 77 Cl    0.00259   -0.00730    0.05604
 78 Cl    0.01029    0.04937   -0.06854
 79 Cl    0.03618    0.01506    0.03515
 80 Cl   -0.01789    0.00810    0.01169
 81 Cl   -0.00285   -0.02676   -0.01688
 82 Cl    0.00072    0.02518   -0.04487
 83 Cl   -0.03198    0.01805    0.04111

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCu Cu |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu          |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu          |  
 |    |                  |  
 |  CuCu   CCuCu CuCuCl  |  
 |    |  Cl              |  
 |    |                  |  
 |    |Cl     Cu  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.942959   -0.022789    9.868919    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.600116    1.833786   11.306690    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.194664    1.850521   11.305155    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.258144   -0.000981    9.980814    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.288113   -0.001950   12.585693    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.211886    1.846996   13.898795    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.601512    1.845817   13.901259    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.904487   -0.002814   12.550985    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.909334   -0.009239   15.193886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.599246    1.834397   16.535277    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.215509    1.836604   16.507489    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.292727   -0.008179   15.213184    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.299055   -0.027938   17.843394    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.217693    1.811126   19.132372    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.608648    1.804918   19.191123    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.909469   -0.024151   17.829367    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.910188   -0.055162   20.470691    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.605556    1.774783   21.883026    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.208984    1.783580   21.764190    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.307274   -0.056858   20.473943    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.328447   -0.084665   23.087613    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.072265    1.765282   24.374234    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.581590    1.612398   24.762678    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.865262   -0.081214   23.093241    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.986118    3.703013    9.889167    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.598923    5.552405   11.312217    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202686    5.558776   11.305755    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.290343    3.694271    9.987830    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.283420    3.694698   12.583458    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.213994    5.545335   13.897430    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.599330    5.544507   13.900511    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899958    3.699348   12.552172    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.907801    3.691761   15.196432    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.600856    5.537026   16.534001    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.214182    5.535784   16.505957    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.293324    3.693173   15.214785    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.299619    3.675135   17.844035    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.215891    5.513183   19.129559    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.611176    5.507511   19.190858    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.907838    3.673044   17.832142    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.909319    3.641726   20.469886    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.604241    5.480103   21.876306    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207648    5.487966   21.757718    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.306862    3.641826   20.475636    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.332019    3.620665   23.088470    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.091333    5.458573   24.358257    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.605513    5.352121   24.748959    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.867104    3.621505   23.079752    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.805401    1.850685   11.314020    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.403253    0.019269    9.896662    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511571    0.005782   12.560028    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.833951    1.847546   13.891215    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.836208    1.835526   16.506083    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.525058   -0.007461   15.188771    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.528247   -0.025652   17.812342    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.847504    1.811157   19.131159    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.852720    1.784070   21.760911    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.532974   -0.049772   20.426223    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.522230   -0.068502   22.972260    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.946436    1.764275   24.364388    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.806213    5.552851   11.319736    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.444188    3.697473    9.902274    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510152    3.699946   12.557754    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.833373    5.548916   13.891612    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.835688    5.537547   16.507789    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.526442    3.692926   15.188960    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.528811    3.676884   17.809999    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.849013    5.512271   19.135930    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.850026    5.485305   21.764535    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.531744    3.650884   20.421390    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.524218    3.629382   22.970786    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.961900    5.454986   24.369040    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.141910    1.580789   26.458400    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.236348    3.720290    7.906791    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.520446    7.203349   25.306945    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.753651   -1.869339    8.800268    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.185082    0.008487    7.894256    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.163651    5.310780   26.449122    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.634310    5.571473    8.843727    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.014434    1.610982   26.450409    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.513890    3.506911   25.316509    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.774347    1.881921    8.809171    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.648720    1.828140    8.815315    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.046766    5.303879   26.446949    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:41:55 -5892.836324  -3.17
iter:   2 17:43:27 -5893.364658  -2.90  -2.51
iter:   3 17:45:02 -5892.322258  -3.60  -2.28
iter:   4 17:46:32 -5892.313145  -4.44  -3.00
iter:   5 17:48:00 -5892.293653c -4.95  -3.16
iter:   6 17:49:28 -5892.284930c -5.38  -3.30
iter:   7 17:51:00 -5892.280819c -5.41  -3.59
iter:   8 17:52:36 -5892.280141c -5.64  -3.81
iter:   9 17:54:04 -5892.281683c -6.15  -3.88
iter:  10 17:55:39 -5892.280842c -6.69  -4.02c
iter:  11 17:57:13 -5892.280225c -6.75  -4.01c
iter:  12 17:58:46 -5892.280888c -6.99  -4.20c
iter:  13 18:00:11 -5892.280575c -6.74  -4.32c
iter:  14 18:01:53 -5892.280710c -7.54c -4.42c

Converged after 14 iterations.

Dipole moment: (-73.343656, 28.328475, -0.235822) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +652.139861
Potential:     -691.106053
External:        +0.000000
XC:            -5852.007982
Entropy (-ST):   -0.744447
Local:           -0.934312
--------------------------
Free energy:   -5892.652934
Extrapolated:  -5892.280710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.49445    1.75566
  0   437      0.68826    1.01696
  0   438      0.88953    0.24290
  0   439      0.91866    0.18727

  1   436      0.38702    1.90925
  1   437      0.40029    1.89703
  1   438      0.51402    1.71049
  1   439      0.52188    1.69049


Fermi level: 0.69166

No gap

Forces in eV/Ang:
  0 Cu    0.02955    0.04362    0.04380
  1 Cu   -0.00411    0.03259    0.00092
  2 Cu    0.01209   -0.01215   -0.00477
  3 Cu    0.01112   -0.00238    0.00921
  4 Cu   -0.01679   -0.00115    0.01738
  5 Cu   -0.00031   -0.00011    0.00838
  6 Cu   -0.00155   -0.00294   -0.00743
  7 Cu    0.00880   -0.00741    0.01702
  8 Cu   -0.00720   -0.00579    0.00459
  9 Cu    0.00767   -0.01051    0.00771
 10 Cu    0.00263   -0.01630    0.02404
 11 Cu    0.00098   -0.00925    0.00390
 12 Cu   -0.00307   -0.00417   -0.00058
 13 Cu   -0.00133   -0.00232    0.01682
 14 Cu   -0.01036    0.00231   -0.00045
 15 Cu    0.00107   -0.01509    0.00937
 16 Cu   -0.00611    0.00186   -0.01625
 17 Cu   -0.01112    0.00078   -0.01769
 18 Cu   -0.01296    0.00436   -0.00718
 19 Cu   -0.00191    0.00148   -0.00471
 20 Cu   -0.00585    0.01020    0.00950
 21 Cu    0.01755   -0.00421   -0.00312
 22 Cu    0.02448    0.07587    0.01244
 23 Cu    0.00936   -0.00959   -0.02156
 24 Cu    0.01526    0.02031    0.00723
 25 Cu   -0.00327    0.00089   -0.00959
 26 Cu   -0.00337   -0.03167   -0.00144
 27 Cu   -0.01638    0.00802    0.00109
 28 Cu    0.00585    0.00697    0.02205
 29 Cu   -0.00522    0.00237    0.00885
 30 Cu    0.00587   -0.00048    0.00362
 31 Cu    0.00772   -0.00685    0.00434
 32 Cu    0.00009   -0.00292    0.00212
 33 Cu    0.00319   -0.01550    0.01542
 34 Cu    0.00660   -0.00923    0.02763
 35 Cu   -0.00318   -0.01122   -0.00338
 36 Cu   -0.00606   -0.00861   -0.00070
 37 Cu    0.00667   -0.00183    0.02211
 38 Cu   -0.01720    0.00032   -0.00153
 39 Cu    0.00739   -0.00232    0.00007
 40 Cu   -0.00533    0.00760   -0.02029
 41 Cu   -0.00559   -0.00216   -0.01080
 42 Cu   -0.00650   -0.00451   -0.00505
 43 Cu    0.00200    0.00975   -0.00856
 44 Cu    0.00515   -0.01549    0.00194
 45 Cu    0.01213   -0.00859    0.01406
 46 Cu   -0.01200    0.06402    0.01644
 47 Cu    0.00969   -0.00036    0.01064
 48 Cu    0.00614    0.00290   -0.01649
 49 Cu   -0.01844   -0.01872    0.00457
 50 Cu    0.00392   -0.02661   -0.00197
 51 Cu   -0.01615   -0.00799   -0.00575
 52 Cu    0.00575   -0.01071    0.01873
 53 Cu   -0.00094   -0.00766    0.01131
 54 Cu    0.00514   -0.00743    0.01526
 55 Cu   -0.00164   -0.00016    0.01419
 56 Cu   -0.00106    0.00338   -0.01193
 57 Cu   -0.00196   -0.00158    0.00007
 58 Cu    0.00533    0.00373    0.00254
 59 Cu   -0.00070   -0.01152   -0.03899
 60 Cu    0.00812   -0.01645   -0.02629
 61 Cu   -0.00288   -0.01116    0.01471
 62 Cu   -0.00730   -0.00791    0.00051
 63 Cu   -0.01705   -0.01197   -0.01466
 64 Cu    0.00755   -0.01435    0.01224
 65 Cu   -0.00331   -0.00618    0.00372
 66 Cu    0.00343   -0.00949    0.02341
 67 Cu   -0.00761   -0.00147    0.00320
 68 Cu    0.00270   -0.00176   -0.02195
 69 Cu    0.00059   -0.00219    0.02101
 70 Cu    0.00119    0.00423    0.00940
 71 Cu   -0.01812    0.00881   -0.01999
 72 Cl    0.02051    0.03758   -0.06141
 73 Cl   -0.01472   -0.02473   -0.03035
 74 Cl    0.00867    0.02601    0.00074
 75 Cl    0.01682    0.00434   -0.00556
 76 Cl    0.01314   -0.00962   -0.02146
 77 Cl   -0.00273    0.00161   -0.03617
 78 Cl   -0.00272    0.01343   -0.02874
 79 Cl    0.02722    0.00980    0.01201
 80 Cl   -0.01696    0.00989   -0.01680
 81 Cl   -0.00438   -0.00249    0.00174
 82 Cl   -0.00445   -0.00106   -0.00865
 83 Cl   -0.02433    0.01651   -0.02490

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCu Cu |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCCu CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu          |  
 |    |                  |  
 |  CuCu   CCu   CuCuCl  |  
 |    |  Cl              |  
 |    |                  |  
 |    |Cl     Cu  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.952095   -0.002885    9.886697    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.597443    1.842795   11.312709    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.198815    1.849127   11.311211    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.265932   -0.000107    9.993590    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.280531   -0.004506   12.591473    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209134    1.845766   13.907848    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.594786    1.844555   13.903670    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.904294   -0.000060   12.555259    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.905969   -0.009738   15.197267    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.601879    1.829607   16.537896    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.218113    1.832007   16.513964    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.290806   -0.011928   15.214359    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.299719   -0.030834   17.838395    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.216941    1.811149   19.133513    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.605797    1.804830   19.189702    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.911335   -0.028827   17.830591    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.908583   -0.055439   20.463508    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.599802    1.779492   21.875238    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.207021    1.787621   21.757859    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.305320   -0.055711   20.465018    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.328068   -0.083115   23.082029    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.073161    1.759097   24.359138    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.590096    1.638582   24.755178    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.866522   -0.079585   23.079542    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.984615    3.715171    9.890242    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.598934    5.555736   11.317538    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200993    5.549954   11.308112    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.287748    3.697163    9.988601    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.281901    3.696199   12.588868    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.208185    5.549051   13.904774    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.598295    5.545374   13.907005    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898699    3.698906   12.558022    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.905949    3.688583   15.200647    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.604649    5.532321   16.538402    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.216295    5.531771   16.514941    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.290365    3.690808   15.213845    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.300288    3.671839   17.839868    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.217236    5.510803   19.135356    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.606515    5.507513   19.190335    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.909479    3.669884   17.832420    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.906588    3.646283   20.460699    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.605255    5.481086   21.877650    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207575    5.486698   21.757080    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.305193    3.646769   20.471191    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.331599    3.621453   23.088141    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.089860    5.451685   24.352645    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.600119    5.375631   24.746036    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.867023    3.620475   23.074979    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.805042    1.852224   11.310955    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.404045    0.000533    9.902914    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.509908   -0.000555   12.559349    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.826768    1.843956   13.893129    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.838620    1.831547   16.513737    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.524062   -0.010498   15.194711    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.528876   -0.028716   17.816382    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.846566    1.810507   19.135433    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.854165    1.785800   21.761092    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.531031   -0.048993   20.426109    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.524538   -0.066841   22.967154    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.955620    1.756701   24.358624    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.807154    5.542926   11.318237    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.442854    3.685589    9.908960    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.505655    3.699379   12.563680    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.826204    5.546794   13.893866    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.838113    5.533763   16.511460    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.524798    3.691500   15.194855    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.530248    3.673609   17.815953    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.846588    5.511393   19.133500    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.852142    5.487369   21.756169    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.532715    3.650301   20.426231    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.524589    3.631251   22.970128    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.957242    5.452724   24.352447    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.154529    1.604301   26.450012    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.240795    3.704643    7.903573    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.520234    7.204576   25.292942    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.762704   -1.857137    8.803441    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.188166    0.003295    7.896949    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.160581    5.308863   26.441535    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.639170    5.569988    8.837898    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.028474    1.625291   26.451996    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.514872    3.493775   25.303513    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.776973    1.888219    8.812047    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.654801    1.818744    8.816326    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.027883    5.310294   26.435762    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:04:16 -5894.034189  -2.67
iter:   2 18:05:43 -5902.543658  -2.26  -2.24
iter:   3 18:07:22 -5892.762665  -3.00  -1.77
iter:   4 18:08:53 -5892.404433  -3.29  -2.56
iter:   5 18:10:26 -5892.380167c -4.58  -2.78
iter:   6 18:11:55 -5892.320534c -4.97  -2.87
iter:   7 18:13:23 -5892.305514c -5.06  -3.14
iter:   8 18:14:54 -5892.292711c -4.56  -3.30
iter:   9 18:16:23 -5892.293311c -5.43  -3.38
iter:  10 18:17:53 -5892.287827c -5.47  -3.53
iter:  11 18:19:22 -5892.287230c -6.37  -3.79
iter:  12 18:20:51 -5892.288551c -5.49  -3.83
iter:  13 18:22:25 -5892.287972c -6.19  -3.88
iter:  14 18:24:13 -5892.288565c -6.62  -3.94
iter:  15 18:25:41 -5892.287580c -6.81  -4.17c
iter:  16 18:27:10 -5892.288004c -7.05  -4.29c
iter:  17 18:28:42 -5892.287687c -6.82  -4.25c
iter:  18 18:30:10 -5892.287791c -8.05c -4.53c

Converged after 18 iterations.

Dipole moment: (-72.875968, 29.342035, -0.225628) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +652.206665
Potential:     -691.119217
External:        +0.000000
XC:            -5852.089154
Entropy (-ST):   -0.745431
Local:           -0.913369
--------------------------
Free energy:   -5892.660506
Extrapolated:  -5892.287791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.48726    1.75554
  0   437      0.68172    1.01344
  0   438      0.88267    0.24208
  0   439      0.90753    0.19396

  1   436      0.37804    1.91074
  1   437      0.39297    1.89710
  1   438      0.50829    1.70670
  1   439      0.51309    1.69448


Fermi level: 0.68441

No gap

Forces in eV/Ang:
  0 Cu   -0.00300    0.00538   -0.01746
  1 Cu    0.00849    0.00749   -0.00310
  2 Cu   -0.00744    0.00360   -0.00169
  3 Cu   -0.00594   -0.00753   -0.02446
  4 Cu    0.00813    0.00689    0.00262
  5 Cu   -0.00149   -0.00911   -0.01491
  6 Cu    0.01261   -0.00588   -0.00474
  7 Cu   -0.00599   -0.01419    0.01459
  8 Cu    0.00314   -0.00768    0.01366
  9 Cu   -0.00030    0.00085   -0.00388
 10 Cu   -0.00301   -0.00604    0.01231
 11 Cu   -0.00149   -0.00292    0.00963
 12 Cu   -0.00300    0.00195    0.02002
 13 Cu   -0.00236   -0.00474    0.00889
 14 Cu   -0.00014    0.00225   -0.01084
 15 Cu   -0.00459   -0.00348    0.01192
 16 Cu   -0.00611    0.00265    0.00553
 17 Cu    0.01558   -0.01202   -0.00599
 18 Cu   -0.01589   -0.00832   -0.00637
 19 Cu    0.00144   -0.00267    0.02609
 20 Cu    0.02412    0.00678    0.00590
 21 Cu    0.02904    0.00286    0.00610
 22 Cu   -0.00276    0.05313    0.02050
 23 Cu   -0.00177   -0.00658    0.00489
 24 Cu    0.02529   -0.01492   -0.01019
 25 Cu   -0.00132   -0.01475   -0.01294
 26 Cu    0.00115    0.00032    0.01677
 27 Cu   -0.00537    0.00916   -0.01131
 28 Cu   -0.00192    0.00207    0.00876
 29 Cu    0.00616   -0.02078   -0.00275
 30 Cu   -0.00619   -0.00658   -0.01365
 31 Cu    0.00505   -0.00623    0.00187
 32 Cu    0.00343   -0.00032    0.00127
 33 Cu   -0.01166   -0.00707   -0.00226
 34 Cu    0.00308   -0.00185    0.00343
 35 Cu    0.00203   -0.01240    0.01187
 36 Cu   -0.00436   -0.00381    0.01841
 37 Cu   -0.00440   -0.00043   -0.00193
 38 Cu    0.00046   -0.00244   -0.01560
 39 Cu    0.00270    0.00310    0.00241
 40 Cu    0.00047   -0.00743    0.01612
 41 Cu   -0.01481   -0.00885   -0.02477
 42 Cu   -0.00634   -0.00108   -0.00909
 43 Cu    0.00565   -0.00843    0.00339
 44 Cu    0.01973   -0.01412   -0.01048
 45 Cu   -0.00127    0.01495    0.01557
 46 Cu   -0.01142    0.03761    0.00949
 47 Cu   -0.00619   -0.00151    0.00944
 48 Cu    0.00549   -0.00741    0.01093
 49 Cu    0.01623    0.01517   -0.02333
 50 Cu    0.00231   -0.01238    0.00409
 51 Cu   -0.00399   -0.00101   -0.00847
 52 Cu   -0.00394   -0.00269   -0.01307
 53 Cu   -0.00175   -0.00441    0.00409
 54 Cu    0.00650   -0.00182    0.01167
 55 Cu    0.00113   -0.00074   -0.00462
 56 Cu   -0.00951   -0.00037   -0.02556
 57 Cu    0.00025   -0.00222    0.00007
 58 Cu   -0.00792   -0.00319   -0.02691
 59 Cu    0.00398    0.00297    0.01468
 60 Cu   -0.00100    0.00969   -0.02041
 61 Cu   -0.00043    0.01586   -0.04218
 62 Cu    0.00663   -0.01670   -0.00121
 63 Cu    0.00078   -0.01110   -0.01331
 64 Cu   -0.00067   -0.00967   -0.00209
 65 Cu   -0.00485   -0.00885    0.00243
 66 Cu    0.00047   -0.00664    0.01265
 67 Cu   -0.00128   -0.00260    0.00157
 68 Cu   -0.00462   -0.00719   -0.00569
 69 Cu   -0.00777   -0.00272   -0.00054
 70 Cu    0.00450   -0.00145   -0.02291
 71 Cu   -0.01216    0.01687    0.00277
 72 Cl   -0.00324    0.00061   -0.02359
 73 Cl   -0.00607    0.00655    0.02128
 74 Cl    0.00454    0.05835    0.06064
 75 Cl   -0.00443   -0.01230    0.02270
 76 Cl    0.00729    0.00317    0.01707
 77 Cl   -0.00873    0.01678   -0.02582
 78 Cl    0.00403   -0.01547    0.00693
 79 Cl   -0.00261   -0.01070   -0.04227
 80 Cl   -0.00094    0.06264    0.01479
 81 Cl   -0.00457   -0.01022    0.03067
 82 Cl   -0.01200    0.00493    0.02501
 83 Cl    0.02700    0.01984   -0.00910

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCu Cu |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCCu CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |      Cu          |  
 |    |                  |  
 |  CuCu   CCu   CuCuCl  |  
 |    |  Cl              |  
 |    |                  |  
 |Cu  |Cl     Cu  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.955108   -0.006586    9.890329    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.598535    1.843027   11.313464    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.200182    1.849161   11.312313    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.266360    0.001022    9.991043    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.280583   -0.003916   12.591798    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209676    1.844889   13.907705    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.595741    1.843528   13.903487    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.904699   -0.001628   12.557789    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.905855   -0.011234   15.198436    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.601369    1.827488   16.538126    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.217247    1.829325   16.514754    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.291072   -0.013463   15.215108    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.297965   -0.033415   17.839116    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.215757    1.807858   19.133112    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.604324    1.801960   19.188781    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.909693   -0.032064   17.831194    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.908196   -0.058143   20.462911    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.600293    1.776645   21.874384    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.206551    1.785226   21.756569    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.304815   -0.058731   20.466023    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.329734   -0.084476   23.083268    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.079756    1.762414   24.358667    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.591054    1.646399   24.750821    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.868686   -0.080833   23.079126    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.987831    3.705013    9.894625    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.599035    5.554030   11.317492    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201939    5.549145   11.309160    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.288045    3.696801    9.986652    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.282242    3.696229   12.589323    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.208876    5.548018   13.904865    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.598543    5.544339   13.906448    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899612    3.697574   12.559577    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.906322    3.687518   15.201348    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.603310    5.529621   16.538919    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.215844    5.529715   16.515485    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.290605    3.688778   15.214262    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.298454    3.668869   17.840361    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.216341    5.507750   19.135039    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.604737    5.504697   19.189184    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.908437    3.667538   17.832235    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.906358    3.643579   20.459872    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.605458    5.479265   21.876307    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208393    5.484091   21.756425    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.305421    3.644141   20.470725    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.333323    3.620143   23.087343    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.093421    5.451505   24.353899    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.599104    5.380430   24.744291    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.867735    3.618596   23.074368    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.806084    1.853645   11.310244    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.406349    0.006363    9.902030    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511033   -0.001361   12.558974    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.826652    1.843509   13.891868    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.837940    1.829268   16.513235    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.524421   -0.011974   15.194508    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.528003   -0.031606   17.816227    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.845367    1.807544   19.134795    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.854071    1.783780   21.758860    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.530881   -0.052293   20.425174    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.525290   -0.068514   22.965233    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.954069    1.758272   24.357848    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.808380    5.543880   11.315583    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.443747    3.692590    9.907865    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506264    3.699283   12.563929    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.826536    5.545761   13.891950    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.837706    5.531039   16.511001    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.524798    3.690091   15.194865    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.528899    3.670483   17.816392    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.845052    5.508169   19.132723    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.852570    5.484565   21.755574    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.532278    3.647204   20.426317    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.525452    3.629137   22.969188    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.953783    5.454785   24.354155    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.152769    1.621442   26.446443    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.235846    3.706638    7.906972    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.520617    7.221206   25.297810    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.763599   -1.872472    8.811643    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.187092    0.000514    7.899677    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.160721    5.325412   26.440453    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.638091    5.583219    8.837617    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.030022    1.636244   26.445204    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.515708    3.513852   25.305055    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.777037    1.869158    8.817288    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.650011    1.836945    8.816230    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.031057    5.326891   26.436585    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:32:32 -5892.308813  -3.53
iter:   2 18:34:02 -5892.349818  -4.33  -3.27
iter:   3 18:35:31 -5892.295041c -4.77  -2.93
iter:   4 18:37:00 -5892.294255c -5.42  -3.55
iter:   5 18:38:28 -5892.294270c -5.52  -3.57
iter:   6 18:40:01 -5892.294852c -5.95  -3.71
iter:   7 18:41:30 -5892.293860c -6.44  -3.90
iter:   8 18:43:00 -5892.293154c -6.43  -4.02c
iter:   9 18:44:29 -5892.292516c -6.46  -4.16c
iter:  10 18:45:59 -5892.294022c -6.62  -4.26c
iter:  11 18:47:31 -5892.293342c -6.91  -4.11c
iter:  12 18:49:01 -5892.293163c -7.36  -4.62c
iter:  13 18:50:30 -5892.293317c -7.41c -4.62c

Converged after 13 iterations.

Dipole moment: (-73.362237, 29.894777, -0.230431) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +653.054997
Potential:     -691.842084
External:        +0.000000
XC:            -5852.234515
Entropy (-ST):   -0.744602
Local:           -0.899413
--------------------------
Free energy:   -5892.665618
Extrapolated:  -5892.293317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.49169    1.75485
  0   437      0.68517    1.01672
  0   438      0.88630    0.24310
  0   439      0.91148    0.19425

  1   436      0.38282    1.91016
  1   437      0.39685    1.89732
  1   438      0.51323    1.70463
  1   439      0.51711    1.69471


Fermi level: 0.68852

No gap

Forces in eV/Ang:
  0 Cu    0.00038    0.00079   -0.00123
  1 Cu    0.00383    0.00488    0.00768
  2 Cu   -0.00233   -0.00312    0.00205
  3 Cu   -0.00315   -0.00534   -0.00614
  4 Cu    0.00836    0.00087   -0.00411
  5 Cu   -0.00127   -0.01195   -0.00226
  6 Cu    0.00642   -0.00604    0.00484
  7 Cu   -0.00535   -0.01259    0.00784
  8 Cu    0.00358   -0.00930    0.01693
  9 Cu   -0.00065   -0.00020   -0.00154
 10 Cu   -0.00080   -0.00522    0.01186
 11 Cu   -0.00463   -0.00473    0.00891
 12 Cu   -0.00057    0.00098    0.01658
 13 Cu   -0.00218   -0.00290    0.01000
 14 Cu    0.00145    0.00331   -0.00816
 15 Cu   -0.00211   -0.00287    0.01080
 16 Cu   -0.00682    0.00258    0.00202
 17 Cu    0.01148   -0.00799   -0.01110
 18 Cu   -0.01149   -0.00477   -0.00737
 19 Cu    0.00026    0.00031    0.01672
 20 Cu    0.01646    0.00658    0.00315
 21 Cu    0.01826   -0.00705   -0.00066
 22 Cu    0.01354    0.05992    0.00196
 23 Cu   -0.00078   -0.00536    0.00845
 24 Cu    0.01068   -0.00328   -0.00368
 25 Cu    0.00232   -0.00883   -0.00443
 26 Cu   -0.00061    0.00199    0.01228
 27 Cu   -0.00536    0.00748    0.00018
 28 Cu   -0.00268    0.00049    0.00390
 29 Cu    0.00389   -0.01925    0.00757
 30 Cu   -0.00771   -0.00598   -0.00339
 31 Cu    0.00309   -0.00269    0.00391
 32 Cu    0.00162   -0.00228    0.00531
 33 Cu   -0.00799   -0.00542   -0.00280
 34 Cu    0.00347   -0.00198    0.00509
 35 Cu   -0.00032   -0.01133    0.01203
 36 Cu   -0.00130   -0.00419    0.01479
 37 Cu   -0.00535    0.00003    0.00068
 38 Cu    0.00290   -0.00053   -0.01134
 39 Cu    0.00255    0.00124    0.00462
 40 Cu   -0.00132   -0.00317    0.01218
 41 Cu   -0.01057   -0.00678   -0.02312
 42 Cu   -0.00935    0.00165   -0.00778
 43 Cu    0.00232   -0.00526    0.00002
 44 Cu    0.00859   -0.00723   -0.00456
 45 Cu   -0.00755    0.02471    0.00222
 46 Cu   -0.00199    0.04233    0.00304
 47 Cu   -0.00467    0.00531    0.01102
 48 Cu    0.00341   -0.01192    0.01350
 49 Cu    0.01379    0.00909   -0.00812
 50 Cu   -0.00019   -0.00998    0.00300
 51 Cu   -0.00322   -0.00431    0.00177
 52 Cu   -0.00393   -0.00322   -0.00897
 53 Cu   -0.00283   -0.00729    0.00837
 54 Cu    0.00555   -0.00179    0.01212
 55 Cu    0.00185   -0.00036   -0.00193
 56 Cu   -0.00718    0.00104   -0.01757
 57 Cu   -0.00107   -0.00005   -0.00223
 58 Cu   -0.00467   -0.00635   -0.00570
 59 Cu   -0.00533    0.00375   -0.00888
 60 Cu   -0.00293    0.00427   -0.00741
 61 Cu    0.00094    0.01051   -0.02281
 62 Cu    0.00762   -0.01324   -0.00238
 63 Cu    0.00039   -0.01054   -0.00160
 64 Cu   -0.00226   -0.00851   -0.00032
 65 Cu   -0.00479   -0.01050    0.00838
 66 Cu    0.00156   -0.00576    0.01179
 67 Cu    0.00072   -0.00114    0.00452
 68 Cu   -0.00377   -0.00183   -0.00508
 69 Cu   -0.00700   -0.00045   -0.00508
 70 Cu    0.00680   -0.00321   -0.02224
 71 Cu   -0.00493    0.01693   -0.00712
 72 Cl   -0.00156    0.00748   -0.01436
 73 Cl   -0.01220    0.00096   -0.01093
 74 Cl   -0.00026    0.02490    0.02476
 75 Cl    0.00491   -0.00037   -0.00938
 76 Cl   -0.00051    0.00526   -0.00574
 77 Cl   -0.02189    0.01340   -0.00952
 78 Cl    0.01369   -0.01939   -0.03994
 79 Cl    0.00546    0.00216    0.00237
 80 Cl    0.01300    0.01827    0.02359
 81 Cl   -0.00732    0.00588   -0.01382
 82 Cl    0.00156   -0.01037   -0.01287
 83 Cl    0.02174    0.01378   -0.00163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCuCu  |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCCu CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |      Cu          |  
 |    |                  |  
 |  CuCu   CCu  CCuCuCl  |  
 |    |  Cl              |  
 |    |                  |  
 |Cu  |Cl     Cu  Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.962152   -0.008288    9.899965    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.599631    1.845913   11.314399    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202981    1.849333   11.314226    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.268991    0.001696    9.986457    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.279920   -0.003562   12.590829    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.210631    1.841326   13.909248    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.596688    1.840656   13.904303    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.903848   -0.004236   12.562535    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.906643   -0.015143   15.203373    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.601484    1.822290   16.538898    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.217096    1.823046   16.518823    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.291425   -0.017809   15.217304    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.294981   -0.038742   17.840984    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212683    1.802186   19.134606    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.600878    1.797476   19.186196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.907133   -0.038987   17.834229    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905992   -0.061942   20.461989    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.600703    1.774190   21.870105    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204777    1.782801   21.754356    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.302462   -0.062603   20.467648    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.333749   -0.083591   23.085237    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.095561    1.766380   24.356821    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.596643    1.678268   24.735896    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.873516   -0.080530   23.078320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.992364    3.691830    9.898530    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.599442    5.550841   11.317161    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202710    5.546186   11.311484    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.287555    3.698159    9.979784    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.281597    3.696004   12.589147    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209868    5.544728   13.907438    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.598323    5.541783   13.906680    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900456    3.695022   12.563115    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.907779    3.683994   15.204573    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.601886    5.523226   16.540219    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.216379    5.524696   16.519055    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.291344    3.683327   15.215616    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.295429    3.662391   17.841839    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.213662    5.501932   19.137246    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.600719    5.500122   19.186325    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.906922    3.662456   17.833398    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.904645    3.640580   20.459248    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.605084    5.477584   21.872605    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.209223    5.480518   21.757744    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.304544    3.640935   20.469713    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.335609    3.620222   23.087555    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.100088    5.454525   24.356922    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.596356    5.403337   24.735698    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.868884    3.617565   23.075031    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.807446    1.854974   11.306125    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.413939    0.011034    9.899511    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512572   -0.004785   12.557102    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.825547    1.841222   13.890061    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.837327    1.823856   16.513222    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.525558   -0.016391   15.196316    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.526812   -0.037659   17.818815    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.842426    1.802361   19.135730    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.852928    1.782033   21.756415    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.529367   -0.057039   20.424975    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.526633   -0.070676   22.968034    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.950527    1.761162   24.357072    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.809555    5.543100   11.308010    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.445229    3.702489    9.901566    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.507427    3.697385   12.564431    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.826795    5.542338   13.889307    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.837624    5.524450   16.510998    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.525027    3.685934   15.197681    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.526861    3.663640   17.820226    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.841186    5.502438   19.131971    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.852755    5.481294   21.754447    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.530442    3.642252   20.428470    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.527577    3.626197   22.972400    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.944163    5.462052   24.354153    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.149155    1.651716   26.437133    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.226263    3.706776    7.907471    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.520806    7.242863   25.316340    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.766038   -1.884247    8.818653    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.184847   -0.004534    7.904681    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.153480    5.350365   26.436686    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.642537    5.591667    8.822249    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.040021    1.655058   26.434604    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.520039    3.536863   25.319415    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.773997    1.850479    8.816694    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.646778    1.852867    8.807246    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.037488    5.352677   26.433716    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:52:55 -5892.517614  -2.97
iter:   2 18:54:25 -5893.290817  -3.16  -2.67
iter:   3 18:55:56 -5892.315067  -3.87  -2.32
iter:   4 18:57:44 -5892.313996  -4.38  -3.21
iter:   5 19:00:06 -5892.307795c -5.46  -3.10
iter:   6 19:01:38 -5892.304003c -4.74  -3.24
iter:   7 19:03:04 -5892.301851c -5.75  -3.52
iter:   8 19:04:33 -5892.298440c -5.53  -3.62
iter:   9 19:05:59 -5892.297739c -6.20  -3.80
iter:  10 19:07:27 -5892.298710c -6.16  -3.88
iter:  11 19:08:54 -5892.298011c -6.48  -4.03c
iter:  12 19:10:25 -5892.298215c -6.86  -4.14c
iter:  13 19:12:02 -5892.298046c -7.64c -4.37c

Converged after 13 iterations.

Dipole moment: (-74.924843, 31.077294, -0.228169) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +652.634731
Potential:     -691.524191
External:        +0.000000
XC:            -5852.119200
Entropy (-ST):   -0.748281
Local:           -0.915245
--------------------------
Free energy:   -5892.672187
Extrapolated:  -5892.298046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.49486    1.75034
  0   437      0.68304    1.03281
  0   438      0.88606    0.24596
  0   439      0.91135    0.19639

  1   436      0.38982    1.90496
  1   437      0.39866    1.89663
  1   438      0.51408    1.70524
  1   439      0.51752    1.69648


Fermi level: 0.68961

No gap

Forces in eV/Ang:
  0 Cu   -0.01060   -0.00652   -0.01133
  1 Cu    0.00133   -0.00951    0.00687
  2 Cu    0.00077   -0.01130    0.00505
  3 Cu   -0.00192   -0.00329   -0.00227
  4 Cu    0.01191   -0.00946   -0.00950
  5 Cu   -0.00063   -0.01338    0.00224
  6 Cu   -0.00014   -0.00616    0.00816
  7 Cu   -0.00050   -0.01071   -0.00317
  8 Cu    0.00177   -0.01166    0.00329
  9 Cu   -0.00377    0.00199   -0.00195
 10 Cu   -0.00118    0.00054    0.00113
 11 Cu   -0.00647   -0.00280   -0.00654
 12 Cu    0.00288    0.00280    0.00853
 13 Cu    0.00000    0.00081    0.01227
 14 Cu    0.00682    0.00464    0.00527
 15 Cu    0.00069    0.00351    0.00244
 16 Cu   -0.00414    0.00054    0.00970
 17 Cu    0.00630   -0.00121   -0.00419
 18 Cu    0.00249   -0.00433    0.00206
 19 Cu    0.00050    0.00293    0.01212
 20 Cu    0.00478    0.00625   -0.00050
 21 Cu   -0.00097   -0.01499    0.00888
 22 Cu    0.00999    0.03956   -0.00427
 23 Cu   -0.01114   -0.00402    0.01336
 24 Cu   -0.02013    0.00942   -0.00350
 25 Cu    0.00801   -0.00454    0.00010
 26 Cu    0.00080    0.00864    0.00546
 27 Cu   -0.00106   -0.00376    0.00677
 28 Cu    0.00055   -0.00620   -0.00309
 29 Cu    0.00215   -0.01471    0.00664
 30 Cu   -0.00756   -0.00559   -0.00109
 31 Cu    0.00192    0.00150    0.00246
 32 Cu   -0.00307   -0.00377   -0.00360
 33 Cu   -0.00528    0.00227   -0.00913
 34 Cu    0.00040    0.00070   -0.00105
 35 Cu   -0.00280   -0.00531    0.00077
 36 Cu    0.00303   -0.00056    0.00617
 37 Cu   -0.00396    0.00438    0.00420
 38 Cu    0.00813    0.00203    0.00387
 39 Cu    0.00113    0.00169    0.00386
 40 Cu   -0.00122   -0.00020    0.01784
 41 Cu   -0.00189   -0.00351   -0.01003
 42 Cu   -0.01156    0.00466   -0.00506
 43 Cu   -0.00226   -0.00357    0.00675
 44 Cu   -0.00483    0.00538   -0.00223
 45 Cu   -0.01787    0.02259    0.00207
 46 Cu    0.01170    0.02624   -0.00208
 47 Cu   -0.00092    0.01675    0.01248
 48 Cu    0.00316   -0.01442    0.01381
 49 Cu    0.01430   -0.00292   -0.01254
 50 Cu   -0.00414   -0.00051    0.00871
 51 Cu    0.00389   -0.00768    0.00538
 52 Cu   -0.00439   -0.00046   -0.00658
 53 Cu   -0.00438   -0.00723   -0.00211
 54 Cu    0.00353    0.00244    0.00245
 55 Cu    0.00446    0.00081    0.00012
 56 Cu   -0.00467   -0.00364   -0.00104
 57 Cu   -0.00272    0.00027    0.01061
 58 Cu    0.00146   -0.00420    0.01448
 59 Cu   -0.00795   -0.00023   -0.01535
 60 Cu   -0.00497    0.00774    0.00823
 61 Cu    0.01300   -0.00064   -0.01433
 62 Cu    0.00920   -0.00590   -0.00783
 63 Cu    0.00278   -0.00510    0.00481
 64 Cu   -0.00493   -0.00125   -0.00008
 65 Cu   -0.00363   -0.01115   -0.00120
 66 Cu    0.00228    0.00054   -0.00103
 67 Cu    0.00713    0.00283    0.01527
 68 Cu   -0.00590    0.00405    0.00412
 69 Cu   -0.00576    0.00561   -0.00455
 70 Cu    0.00351   -0.00008   -0.00669
 71 Cu    0.01785    0.00245    0.00792
 72 Cl   -0.00370    0.00501   -0.00347
 73 Cl   -0.01310   -0.00287   -0.03975
 74 Cl   -0.00469    0.00770   -0.03875
 75 Cl    0.04641    0.00779    0.01321
 76 Cl   -0.00773    0.01118   -0.00687
 77 Cl   -0.03404    0.01225   -0.00089
 78 Cl   -0.00027   -0.00780   -0.03082
 79 Cl    0.03152    0.01034    0.02105
 80 Cl    0.02361    0.00377   -0.02060
 81 Cl    0.01247    0.01074    0.00792
 82 Cl   -0.00511   -0.01439   -0.00244
 83 Cl    0.01787    0.00494   -0.00773

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCuCu  |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCCu CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |      Cu          |  
 |    |                  |  
 |  CuCu ClCCu  CCuCuCl  |  
 |    |                  |  
 |    |                  |  
 |Cu  |Cl     Cu  Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.966199   -0.007395    9.905995    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.599638    1.846618   11.315746    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203979    1.848875   11.315517    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.270122    0.001163    9.984467    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.280239   -0.004400   12.588897    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.210781    1.837899   13.909854    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.596860    1.838018   13.904764    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.903616   -0.006343   12.564758    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.907536   -0.018875   15.205483    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.601491    1.818999   16.538860    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.217408    1.819321   16.521587    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.291124   -0.020731   15.215907    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.293791   -0.041923   17.842594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210849    1.798976   19.138374    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.599314    1.795365   19.186636    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.905957   -0.042690   17.836291    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.904013   -0.063598   20.463701    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.601080    1.773828   21.867839    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204363    1.781466   21.754446    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.300893   -0.064493   20.470339    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.336838   -0.081968   23.085422    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.104494    1.767192   24.355661    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.600871    1.703464   24.724009    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.874947   -0.079510   23.079208    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.992997    3.687668    9.899697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.599987    5.548760   11.318674    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202638    5.544932   11.313929    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.286841    3.698631    9.976680    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.280819    3.694738   12.588502    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.210455    5.541200   13.909004    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.597202    5.539843   13.906006    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900530    3.693575   12.565090    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.908291    3.681213   15.204894    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.600875    5.519599   16.539374    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.217138    5.521431   16.521024    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.291589    3.679386   15.215330    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.294205    3.658424   17.843565    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.211396    5.498936   19.140094    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.599287    5.497654   19.186066    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.906323    3.659204   17.834454    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.903269    3.638869   20.461869    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.605535    5.476776   21.870304    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208235    5.479123   21.758666    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.303470    3.639376   20.470951    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.336288    3.622290   23.087273    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.100705    5.458085   24.357470    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.595483    5.421867   24.727652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.869498    3.618866   23.077456    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.808001    1.854063   11.305476    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.419061    0.010893    9.897564    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512181   -0.006689   12.556777    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824926    1.838763   13.888340    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.836929    1.820250   16.512026    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.525801   -0.019915   15.196261    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.526716   -0.041252   17.821141    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.841075    1.799401   19.137135    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.851881    1.781042   21.755645    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.527762   -0.059654   20.427749    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.527965   -0.071808   22.969590    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.949309    1.762091   24.355268    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.809063    5.542995   11.305679    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.446140    3.706466    9.896129    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508458    3.695388   12.563161    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.826940    5.539909   13.887395    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.837564    5.520451   16.511030    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.525081    3.682206   15.197838    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.526240    3.659666   17.822592    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.839491    5.499342   19.134783    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.851970    5.480281   21.754647    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.528377    3.640273   20.430912    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.529206    3.625352   22.973410    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.940933    5.467203   24.353266    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.146903    1.668883   26.431485    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.221260    3.705469    7.902580    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.519829    7.257677   25.321599    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.773747   -1.890370    8.827067    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.183772   -0.005958    7.909077    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.144445    5.363083   26.433196    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.646852    5.596024    8.811388    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.051675    1.666284   26.429284    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.525479    3.549553   25.323730    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.773914    1.841581    8.819355    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.645778    1.859379    8.804408    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.042272    5.365630   26.428479    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:14:31 -5892.494120  -3.34
iter:   2 19:16:01 -5893.889046  -3.06  -2.64
iter:   3 19:17:47 -5892.363298  -3.46  -2.25
iter:   4 19:19:34 -5892.311475  -4.67  -3.01
iter:   5 19:21:26 -5892.304194c -5.34  -3.37
iter:   6 19:23:00 -5892.297965c -5.09  -3.54
iter:   7 19:24:29 -5892.298448c -5.84  -3.70
iter:   8 19:25:57 -5892.300716c -6.17  -3.88
iter:   9 19:27:25 -5892.299118c -6.90  -3.89
iter:  10 19:28:56 -5892.299670c -6.28  -4.04c
iter:  11 19:30:33 -5892.299598c -7.27  -4.26c
iter:  12 19:32:03 -5892.299713c -7.25  -4.42c
iter:  13 19:33:34 -5892.299638c -6.99  -4.42c
iter:  14 19:35:07 -5892.299657c -7.69c -4.72c

Converged after 14 iterations.

Dipole moment: (-76.381119, 31.546051, -0.223810) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +651.995422
Potential:     -690.933604
External:        +0.000000
XC:            -5852.078721
Entropy (-ST):   -0.749142
Local:           -0.908183
--------------------------
Free energy:   -5892.674228
Extrapolated:  -5892.299657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.49707    1.74883
  0   437      0.68365    1.03741
  0   438      0.88664    0.24800
  0   439      0.91310    0.19600

  1   436      0.39373    1.90277
  1   437      0.40005    1.89675
  1   438      0.51581    1.70472
  1   439      0.51923    1.69601


Fermi level: 0.69113

No gap

Forces in eV/Ang:
  0 Cu   -0.00930   -0.00808   -0.00383
  1 Cu    0.00128   -0.01283    0.00772
  2 Cu    0.00845   -0.00866    0.00426
  3 Cu   -0.00253   -0.00597    0.00090
  4 Cu    0.00774   -0.01324   -0.00843
  5 Cu   -0.00199   -0.00949    0.00752
  6 Cu    0.00045   -0.00611    0.01011
  7 Cu    0.00158   -0.00725   -0.00019
  8 Cu   -0.00228   -0.01019    0.00097
  9 Cu   -0.00449   -0.00053    0.00181
 10 Cu   -0.00422   -0.00029   -0.00217
 11 Cu   -0.00498   -0.00295   -0.00056
 12 Cu    0.00346    0.00079    0.00120
 13 Cu    0.00153    0.00090   -0.00042
 14 Cu    0.00713    0.00231    0.00362
 15 Cu    0.00152    0.00379   -0.00191
 16 Cu   -0.00383   -0.00165    0.00378
 17 Cu    0.00395    0.00925    0.00529
 18 Cu    0.00719   -0.00216    0.01813
 19 Cu    0.00263    0.00240   -0.00194
 20 Cu   -0.01044    0.00153   -0.00071
 21 Cu   -0.01004   -0.00524    0.00585
 22 Cu    0.00698    0.03032   -0.00884
 23 Cu   -0.00451   -0.00187    0.00746
 24 Cu   -0.00315   -0.00097    0.00131
 25 Cu   -0.00159   -0.00553   -0.00120
 26 Cu    0.01520    0.00320    0.00051
 27 Cu   -0.00778   -0.00383    0.01336
 28 Cu    0.00281   -0.00813   -0.00643
 29 Cu   -0.00038   -0.01238    0.00753
 30 Cu   -0.00100   -0.00791    0.00589
 31 Cu    0.00606   -0.00428    0.00155
 32 Cu   -0.00386   -0.00598    0.00090
 33 Cu   -0.00274    0.00211   -0.00256
 34 Cu   -0.00380   -0.00212    0.00096
 35 Cu   -0.00518   -0.00206    0.00171
 36 Cu    0.00399    0.00194   -0.00185
 37 Cu   -0.00068    0.00414   -0.00429
 38 Cu    0.00581    0.00039    0.00368
 39 Cu   -0.00073    0.00172    0.00333
 40 Cu   -0.00293   -0.00143    0.00666
 41 Cu   -0.00540    0.00505   -0.00266
 42 Cu   -0.00299    0.00715    0.00822
 43 Cu   -0.00446   -0.00429    0.00008
 44 Cu   -0.01344   -0.00075   -0.00254
 45 Cu   -0.00379    0.01562    0.00846
 46 Cu    0.00961    0.02068   -0.01518
 47 Cu    0.00878    0.00397    0.00961
 48 Cu    0.00096   -0.01371    0.00185
 49 Cu    0.01462   -0.00664    0.00073
 50 Cu   -0.00149    0.00028    0.00326
 51 Cu    0.00667   -0.00847    0.01134
 52 Cu   -0.00301   -0.00164    0.00207
 53 Cu   -0.00420   -0.00739    0.00149
 54 Cu    0.00002    0.00225   -0.00150
 55 Cu    0.00259    0.00013   -0.00439
 56 Cu   -0.00337   -0.00215    0.01152
 57 Cu   -0.00285   -0.00046    0.00114
 58 Cu    0.00014   -0.00570    0.01669
 59 Cu    0.00556    0.00175   -0.00472
 60 Cu   -0.00293    0.00442   -0.00092
 61 Cu    0.00753    0.00104   -0.01404
 62 Cu    0.00366   -0.00114   -0.01185
 63 Cu    0.00091   -0.00650    0.01246
 64 Cu   -0.00476   -0.00070    0.00395
 65 Cu   -0.00271   -0.00972   -0.00032
 66 Cu    0.00099    0.00227   -0.00496
 67 Cu    0.00838    0.00255    0.00372
 68 Cu   -0.00524    0.00552    0.01561
 69 Cu   -0.00159    0.00298   -0.01247
 70 Cu   -0.00449    0.00367    0.00524
 71 Cu    0.01424   -0.00016    0.00106
 72 Cl    0.03452    0.01071   -0.00075
 73 Cl    0.00053   -0.00501   -0.00711
 74 Cl    0.00045   -0.01604   -0.04550
 75 Cl   -0.01667    0.01853   -0.00251
 76 Cl    0.00371    0.01283   -0.02990
 77 Cl    0.03336    0.02155   -0.00491
 78 Cl    0.01380   -0.02488   -0.00278
 79 Cl   -0.03021    0.01149   -0.00249
 80 Cl   -0.00067    0.01264   -0.04782
 81 Cl   -0.01724    0.01204    0.00348
 82 Cl    0.00382   -0.01248    0.00474
 83 Cl   -0.02012    0.02103    0.00621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCuCu  |  
 |    |                  |  
 |  CuCu  CuCu     Cu    |  
 |    |CuCu  CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCCu CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |      Cu          |  
 |    |                  |  
 |  CuCu ClCCu  CCuCuCl  |  
 |    |                  |  
 |    |                  |  
 |Cu  |Cl     Cu  Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.969914   -0.006574    9.911990    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.601303    1.846090   11.319995    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.207209    1.846368   11.319554    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.271090    0.001117    9.986109    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.281645   -0.006904   12.587937    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209539    1.833946   13.912732    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.596055    1.835223   13.906816    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.904358   -0.009336   12.567948    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.906005   -0.022911   15.207993    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.600391    1.816572   16.539135    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.216297    1.816170   16.524203    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.288898   -0.023336   15.215333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.293253   -0.044106   17.843826    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209972    1.796359   19.140338    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.599198    1.794011   19.186644    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.905048   -0.045409   17.837191    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.902188   -0.065794   20.463277    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.601812    1.773083   21.865643    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203888    1.779437   21.754110    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.300524   -0.066283   20.471824    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.338472   -0.082235   23.085276    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.109140    1.765810   24.350879    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.605420    1.724938   24.714920    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.875062   -0.081019   23.078070    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.994432    3.682716    9.905220    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.601513    5.546837   11.319868    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205567    5.544194   11.317095    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.285578    3.698206    9.980563    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.281231    3.693540   12.589412    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209658    5.537504   13.912600    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.595181    5.537708   13.906595    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902354    3.692235   12.568239    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.906730    3.678720   15.205710    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.598807    5.516872   16.538723    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.216817    5.518866   16.523519    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.289616    3.676100   15.215686    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.293599    3.655465   17.844434    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.210356    5.496997   19.140776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.598612    5.495561   19.185370    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.906005    3.657175   17.834905    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902086    3.637168   20.462494    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.604803    5.475229   21.867264    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.206978    5.478031   21.757601    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.302680    3.637297   20.471188    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.336197    3.622102   23.085574    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.099388    5.460326   24.355816    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.595381    5.436958   24.722427    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.870537    3.619555   23.078170    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.809914    1.851642   11.307389    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.424489    0.010433    9.897621    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512437   -0.009112   12.557995    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.823800    1.835689   13.889086    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.835685    1.817266   16.511928    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.524275   -0.023452   15.197409    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.526991   -0.043732   17.822766    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.840883    1.797024   19.137266    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.851038    1.779148   21.753872    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.526541   -0.062168   20.428650    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.528867   -0.074412   22.968254    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.950754    1.761210   24.348467    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.809874    5.543264   11.304022    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.448224    3.709189    9.894479    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.509880    3.693889   12.562333    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825585    5.537259   13.887606    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.836476    5.517177   16.511813    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.523279    3.678243   15.198806    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.525994    3.656691   17.824108    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.839615    5.497094   19.136759    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.851346    5.479342   21.755060    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.527021    3.638704   20.430300    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.530039    3.624650   22.970278    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.941032    5.468478   24.349609    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.150732    1.693362   26.426578    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.216742    3.702243    7.903135    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.519198    7.267595   25.316101    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.777874   -1.892831    8.834173    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.183689   -0.006431    7.909164    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.142937    5.381590   26.430378    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.650341    5.596355    8.804064    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.057309    1.683411   26.425140    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.529264    3.562204   25.317164    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.772292    1.833266    8.824327    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.644388    1.865400    8.803548    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.041877    5.385901   26.427657    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:37:32 -5892.468061  -3.39
iter:   2 19:39:02 -5893.401732  -3.22  -2.74
iter:   3 19:40:36 -5892.318862  -3.71  -2.32
iter:   4 19:42:05 -5892.306851  -4.88  -3.33
iter:   5 19:43:35 -5892.307452c -5.61  -3.48
iter:   6 19:45:04 -5892.302222c -5.12  -3.49
iter:   7 19:46:36 -5892.301801c -6.05  -3.77
iter:   8 19:48:07 -5892.302745c -5.97  -3.85
iter:   9 19:49:38 -5892.302173c -6.99  -3.93
iter:  10 19:51:07 -5892.302442c -6.48  -4.02c
iter:  11 19:52:40 -5892.302140c -7.03  -4.20c
iter:  12 19:54:10 -5892.301657c -6.74  -4.17c
iter:  13 19:55:45 -5892.301728c -7.47c -4.15c

Converged after 13 iterations.

Dipole moment: (-76.797048, 32.315502, -0.227714) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +652.308462
Potential:     -691.155421
External:        +0.000000
XC:            -5852.169258
Entropy (-ST):   -0.749864
Local:           -0.910579
--------------------------
Free energy:   -5892.676660
Extrapolated:  -5892.301728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.49486    1.74748
  0   437      0.68154    1.03380
  0   438      0.88316    0.24941
  0   439      0.90880    0.19861

  1   436      0.39220    1.90156
  1   437      0.39715    1.89683
  1   438      0.51383    1.70257
  1   439      0.51630    1.69625


Fermi level: 0.68830

No gap

Forces in eV/Ang:
  0 Cu    0.00081   -0.01472   -0.02562
  1 Cu    0.00039   -0.01509   -0.00206
  2 Cu    0.00187   -0.00297   -0.00489
  3 Cu    0.00067   -0.00759   -0.01205
  4 Cu    0.00034   -0.01070    0.00498
  5 Cu    0.00292   -0.00028    0.00680
  6 Cu    0.00039   -0.00365    0.00788
  7 Cu   -0.00112   -0.00343    0.00065
  8 Cu   -0.00058   -0.00232   -0.00182
  9 Cu   -0.00317   -0.00005    0.00617
 10 Cu   -0.00434    0.00292   -0.00439
 11 Cu   -0.00076   -0.00116    0.00574
 12 Cu    0.00394    0.00129   -0.00040
 13 Cu    0.00307    0.00347   -0.00414
 14 Cu    0.00517    0.00059    0.00634
 15 Cu    0.00345    0.00674    0.00051
 16 Cu    0.00189    0.00387    0.00649
 17 Cu    0.00047    0.01343    0.01036
 18 Cu    0.00765    0.00184    0.01399
 19 Cu    0.00126    0.00674   -0.01005
 20 Cu   -0.00985    0.00014   -0.00393
 21 Cu   -0.01678    0.00384    0.01870
 22 Cu   -0.00886    0.01006    0.02447
 23 Cu   -0.00465    0.00415    0.00631
 24 Cu   -0.00304    0.00280   -0.01684
 25 Cu   -0.00092   -0.00599   -0.00475
 26 Cu    0.00544    0.00108   -0.00892
 27 Cu   -0.00152   -0.00769   -0.00451
 28 Cu    0.00157   -0.00859   -0.00005
 29 Cu    0.00086   -0.00430    0.00169
 30 Cu    0.00574   -0.00701    0.00690
 31 Cu    0.00149   -0.00552   -0.00038
 32 Cu   -0.00196   -0.00434    0.00775
 33 Cu    0.00303    0.00381    0.00577
 34 Cu   -0.00693   -0.00253   -0.00021
 35 Cu   -0.00294    0.00340    0.00334
 36 Cu    0.00405    0.00623   -0.00191
 37 Cu    0.00223    0.00473   -0.00246
 38 Cu    0.00563    0.00027    0.00858
 39 Cu   -0.00158    0.00190    0.00751
 40 Cu    0.00100    0.00175    0.00474
 41 Cu   -0.00313    0.00951    0.00436
 42 Cu   -0.00011    0.00734    0.00938
 43 Cu   -0.00596    0.00014   -0.00231
 44 Cu   -0.00639    0.00116   -0.00126
 45 Cu    0.00565    0.00969    0.00916
 46 Cu   -0.00064    0.00613    0.01082
 47 Cu    0.00479   -0.00057    0.00468
 48 Cu   -0.00162   -0.00969   -0.00765
 49 Cu   -0.00161   -0.00973   -0.02186
 50 Cu    0.00323    0.00265    0.00753
 51 Cu    0.00814   -0.00419    0.00911
 52 Cu   -0.00134    0.00110    0.00888
 53 Cu   -0.00287   -0.00192    0.00233
 54 Cu   -0.00408    0.00384   -0.00213
 55 Cu    0.00086    0.00137   -0.00043
 56 Cu   -0.00041    0.00075    0.00909
 57 Cu   -0.00002    0.00280   -0.00639
 58 Cu   -0.00452    0.00254    0.00620
 59 Cu    0.01378    0.00796    0.03752
 60 Cu    0.00037    0.00255    0.00313
 61 Cu   -0.00218   -0.00400   -0.01979
 62 Cu    0.00241   -0.00025   -0.00110
 63 Cu    0.00264   -0.00344    0.01440
 64 Cu   -0.00408    0.00358    0.00726
 65 Cu    0.00040   -0.00238   -0.00093
 66 Cu   -0.00009    0.00610   -0.00688
 67 Cu    0.00550    0.00451   -0.00191
 68 Cu   -0.00132    0.00562    0.00397
 69 Cu    0.00217    0.00330   -0.01153
 70 Cu   -0.01133    0.00739    0.00508
 71 Cu    0.02158   -0.00275    0.02338
 72 Cl    0.03760   -0.00154   -0.00978
 73 Cl   -0.00489   -0.00183    0.00436
 74 Cl    0.00453    0.00238   -0.01773
 75 Cl   -0.02209    0.00542    0.00861
 76 Cl    0.00911    0.01208    0.00122
 77 Cl    0.04210    0.01852   -0.00745
 78 Cl    0.01135   -0.02024    0.00517
 79 Cl   -0.04708    0.00423   -0.04274
 80 Cl   -0.00562    0.01197   -0.02901
 81 Cl   -0.01706    0.01579    0.01011
 82 Cl    0.00901   -0.01566    0.00959
 83 Cl   -0.01852    0.01708   -0.02167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCu Cu |  
 |    |                  |  
 |  CuCu  CuCu     Cu    |  
 |    |CuCu  CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCCu CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu          |  
 |    |                  |  
 |  CuCu ClCCu  CCuCuCl  |  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cu  Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.968777   -0.005828    9.906271    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.602098    1.844218   11.320656    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.208003    1.844015   11.319225    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.270578   -0.000543    9.985567    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.283217   -0.009444   12.587680    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209321    1.832419   13.913774    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.596212    1.834322   13.908150    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.904675   -0.011027   12.567270    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.905233   -0.024120   15.208418    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.599936    1.817655   16.539705    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.215489    1.817064   16.524634    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.287783   -0.023377   15.216052    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.294611   -0.042336   17.844915    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210969    1.798070   19.141071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.601222    1.796072   19.187313    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.906034   -0.043357   17.837472    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901899   -0.064395   20.464057    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.602714    1.774903   21.866849    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203962    1.779730   21.756642    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.301335   -0.064179   20.472196    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.337303   -0.081429   23.085494    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.105137    1.763665   24.351850    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.604875    1.728750   24.721495    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.872531   -0.082011   23.079322    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.994154    3.687008    9.902747    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.602199    5.545944   11.318054    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207256    5.544755   11.316143    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.283911    3.697577    9.983681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.282104    3.692496   12.589565    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209643    5.535402   13.913857    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.594995    5.536578   13.907100    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.903814    3.691986   12.567511    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.905754    3.678382   15.206281    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.598473    5.518184   16.538918    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.216315    5.519494   16.524477    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.288504    3.676263   15.216641    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.294890    3.657263   17.844894    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.211257    5.499422   19.140700    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.600242    5.496935   19.186126    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.906838    3.659090   17.835983    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902199    3.638385   20.464275    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.602770    5.475942   21.866533    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205296    5.480086   21.758147    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.302164    3.637756   20.471419    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.335160    3.621246   23.085090    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.098198    5.463669   24.357138    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.596172    5.439493   24.726090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.870909    3.621225   23.080289    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.810689    1.848165   11.308808    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.423891    0.006949    9.893854    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512766   -0.010192   12.559409    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824710    1.834194   13.891036    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.835236    1.818080   16.513116    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.523115   -0.024082   15.198396    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.527760   -0.041798   17.823394    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.842177    1.798644   19.137136    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.850279    1.779484   21.754574    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.526473   -0.060680   20.428739    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.527981   -0.074639   22.968535    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.952685    1.761466   24.349076    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.809868    5.543923   11.304219    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.448482    3.705997    9.890859    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511202    3.692693   12.560454    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825370    5.536068   13.889617    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.835729    5.518022   16.513282    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.522290    3.676985   15.199230    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.526847    3.658474   17.824109    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.841793    5.499258   19.137820    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.850419    5.480932   21.756366    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.526919    3.640817   20.428449    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.528610    3.626470   22.968148    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.945960    5.467468   24.350753    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.156090    1.687716   26.427511    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.216211    3.700997    7.900121    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.520807    7.264624   25.310880    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.776879   -1.887927    8.830520    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.184319   -0.003049    7.904530    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.147480    5.379416   26.431366    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.650023    5.590299    8.801696    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.052827    1.679933   26.425381    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.527445    3.562584   25.310180    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.770266    1.838811    8.824838    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.644592    1.860261    8.804029    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.040220    5.383899   26.428436    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:58:08 -5892.375831  -3.81
iter:   2 19:59:43 -5892.703217  -3.66  -2.96
iter:   3 20:01:12 -5892.310148c -4.27  -2.51
iter:   4 20:02:44 -5892.305523c -5.10  -3.43
iter:   5 20:04:15 -5892.307363c -5.94  -3.69
iter:   6 20:05:48 -5892.305497c -5.53  -3.70
iter:   7 20:07:17 -5892.305118c -6.40  -4.01c
iter:   8 20:08:46 -5892.304406c -6.40  -4.10c
iter:   9 20:10:13 -5892.304519c -6.94  -4.22c
iter:  10 20:12:03 -5892.304689c -7.18  -4.32c
iter:  11 20:13:53 -5892.304814c -7.18  -4.53c
iter:  12 20:15:16 -5892.304677c -8.05c -4.71c

Converged after 12 iterations.

Dipole moment: (-76.215448, 32.241193, -0.217041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +652.576836
Potential:     -691.427538
External:        +0.000000
XC:            -5852.185395
Entropy (-ST):   -0.747341
Local:           -0.894909
--------------------------
Free energy:   -5892.678348
Extrapolated:  -5892.304677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.49236    1.75450
  0   437      0.68265    1.03186
  0   438      0.88541    0.24611
  0   439      0.91031    0.19721

  1   436      0.38713    1.90685
  1   437      0.39671    1.89795
  1   438      0.51373    1.70464
  1   439      0.51651    1.69758


Fermi level: 0.68902

No gap

Forces in eV/Ang:
  0 Cu    0.01040   -0.01171   -0.00269
  1 Cu    0.00495   -0.00925    0.00019
  2 Cu    0.00003    0.00254   -0.00830
  3 Cu    0.00093   -0.00652   -0.00567
  4 Cu   -0.00338   -0.00579    0.00737
  5 Cu    0.00212    0.00362   -0.00523
  6 Cu    0.00005   -0.00369   -0.00062
  7 Cu    0.00251   -0.00218    0.00061
  8 Cu   -0.00190   -0.00060   -0.00298
  9 Cu   -0.00326   -0.00494    0.00341
 10 Cu   -0.00281   -0.00108   -0.00769
 11 Cu    0.00104   -0.00483    0.00411
 12 Cu    0.00063   -0.00438   -0.00945
 13 Cu    0.00133   -0.00004   -0.00861
 14 Cu   -0.00073   -0.00360   -0.00011
 15 Cu   -0.00016    0.00048   -0.00401
 16 Cu    0.00277    0.00370    0.00110
 17 Cu   -0.00301    0.00751    0.01592
 18 Cu    0.00524    0.00190    0.00485
 19 Cu   -0.00095    0.00360   -0.01230
 20 Cu   -0.00179    0.00255   -0.00832
 21 Cu    0.00344    0.00991   -0.01088
 22 Cu   -0.00369    0.01410   -0.00833
 23 Cu   -0.00684    0.00984   -0.00223
 24 Cu    0.00197   -0.01006   -0.00036
 25 Cu    0.00149   -0.00817    0.00374
 26 Cu    0.00370   -0.00415   -0.00720
 27 Cu    0.00145   -0.00706   -0.00346
 28 Cu   -0.00024   -0.00792    0.00110
 29 Cu    0.00075   -0.00259   -0.00943
 30 Cu    0.00444   -0.00759    0.00144
 31 Cu    0.00199   -0.00987   -0.00249
 32 Cu   -0.00169   -0.00561    0.00568
 33 Cu    0.00040   -0.00141    0.00508
 34 Cu   -0.00485   -0.00624   -0.00674
 35 Cu   -0.00182    0.00097   -0.00040
 36 Cu    0.00021    0.00168   -0.00772
 37 Cu    0.00142   -0.00153   -0.00592
 38 Cu    0.00098   -0.00295    0.00094
 39 Cu   -0.00268   -0.00412    0.00038
 40 Cu    0.00285   -0.00045   -0.00163
 41 Cu   -0.00040    0.00586    0.01422
 42 Cu    0.00219    0.00056    0.00509
 43 Cu   -0.00473    0.00039   -0.00606
 44 Cu    0.00262    0.00534   -0.00314
 45 Cu    0.00863   -0.00060   -0.01231
 46 Cu    0.00379    0.00627   -0.00591
 47 Cu   -0.00470   -0.00030   -0.00070
 48 Cu   -0.00576   -0.00550   -0.00826
 49 Cu    0.00304   -0.00688   -0.00485
 50 Cu    0.00200   -0.00005    0.00017
 51 Cu    0.00444   -0.00148   -0.00124
 52 Cu   -0.00064   -0.00367    0.00215
 53 Cu   -0.00016   -0.00231    0.00310
 54 Cu   -0.00396   -0.00262   -0.00594
 55 Cu   -0.00174   -0.00263   -0.00380
 56 Cu    0.00073    0.00123    0.00692
 57 Cu    0.00148    0.00013   -0.00594
 58 Cu   -0.00028    0.00547   -0.00926
 59 Cu    0.00045    0.00931    0.01020
 60 Cu   -0.00175   -0.00379    0.00182
 61 Cu   -0.00466    0.00130   -0.00155
 62 Cu   -0.00125   -0.00280    0.00013
 63 Cu    0.00225   -0.00526    0.00411
 64 Cu   -0.00173    0.00055    0.00099
 65 Cu    0.00231   -0.00046   -0.00313
 66 Cu   -0.00153    0.00072   -0.00890
 67 Cu   -0.00042    0.00019   -0.00932
 68 Cu    0.00069   -0.00000   -0.00115
 69 Cu    0.00118   -0.00157   -0.00275
 70 Cu   -0.00593    0.00233   -0.00203
 71 Cu    0.00569   -0.00201   -0.00286
 72 Cl    0.02317    0.01184    0.04189
 73 Cl    0.00306    0.00074    0.00079
 74 Cl    0.01618    0.01066    0.01606
 75 Cl   -0.03265   -0.00172    0.00366
 76 Cl    0.01711    0.00530   -0.01165
 77 Cl    0.02850    0.01941    0.02495
 78 Cl    0.00201   -0.02028    0.01171
 79 Cl   -0.04841    0.01300    0.01493
 80 Cl   -0.00097    0.00504   -0.00511
 81 Cl   -0.01339    0.01814    0.01254
 82 Cl    0.00253   -0.01854    0.00948
 83 Cl   -0.01435    0.02002    0.02022

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCu Cu |  
 |    |                  |  
 |  CuCu  CuCu     Cu    |  
 |    |CuCu  CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCCu CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu          |  
 |    |                  |  
 |  CuCu ClCCu   CuCuCl  |  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cu  Cl     |  
 |    |                  |  
 |    |    Cl            |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.970335   -0.009060    9.902418    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.604154    1.840352   11.324550    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.209617    1.840761   11.320132    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.270525   -0.002598    9.985872    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.284966   -0.013683   12.589984    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209002    1.830179   13.915895    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.596030    1.832066   13.911831    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.905384   -0.014617   12.568972    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.903329   -0.026672   15.209945    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.597999    1.817509   16.541311    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.213195    1.816988   16.524607    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.285551   -0.024832   15.218542    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.295610   -0.041853   17.845158    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211961    1.798632   19.140079    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.603373    1.796844   19.187256    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.906475   -0.041987   17.837273    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901806   -0.063703   20.463922    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.603823    1.776036   21.868295    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204678    1.778732   21.757452    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.302210   -0.062634   20.470285    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.336371   -0.081112   23.083470    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.102493    1.761982   24.349558    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.605953    1.738756   24.726117    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.868804   -0.083122   23.079287    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.994469    3.685878    9.904404    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.603615    5.542986   11.317984    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210030    5.544878   11.315805    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.282415    3.695291    9.988951    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.283059    3.690150   12.591652    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209389    5.531654   13.915732    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.594525    5.533617   13.909297    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.906044    3.690089   12.568786    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.903533    3.676668   15.208774    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.596977    5.518646   16.540104    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.214258    5.518587   16.525030    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.286107    3.675675   15.218786    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.295740    3.658409   17.844491    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.212065    5.500819   19.138866    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.602182    5.496906   19.186245    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.906912    3.659808   17.837150    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902738    3.638296   20.465184    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.600438    5.475893   21.865063    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203244    5.481287   21.756708    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.301025    3.636747   20.469541    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.334674    3.619871   23.082008    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.097648    5.467744   24.355391    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.597629    5.445441   24.729165    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.870857    3.622688   23.081355    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.811568    1.843339   11.311657    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.425723    0.004783    9.890126    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513455   -0.011830   12.563167    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.826018    1.831714   13.894754    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.833595    1.817611   16.514793    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.520788   -0.026050   15.200689    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.527674   -0.040976   17.822838    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.843408    1.798814   19.135373    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.849609    1.778476   21.753703    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.526622   -0.060517   20.426083    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.527404   -0.075620   22.965391    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.954462    1.762746   24.347210    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.810214    5.544942   11.305801    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.449577    3.705883    9.888862    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513074    3.690927   12.559979    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825026    5.533385   13.893901    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.833623    5.517992   16.515455    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.520414    3.674418   15.200152    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.527059    3.659408   17.822425    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.844214    5.500494   19.137136    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.849689    5.481433   21.755579    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.526860    3.641765   20.423588    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.526840    3.627489   22.962150    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.952223    5.465693   24.350667    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.165198    1.697196   26.431228    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.213847    3.699516    7.898294    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.523620    7.267832   25.303550    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.775337   -1.886993    8.831152    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.187349    0.000247    7.899456    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.154830    5.392258   26.433478    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.650308    5.583425    8.798784    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.045104    1.688138   26.426748    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.527194    3.568911   25.300103    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.767418    1.842041    8.828520    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.644718    1.855773    8.805397    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.037577    5.397168   26.431561    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:17:22 -5892.685536  -3.35
iter:   2 20:19:15 -5893.826883  -2.99  -2.60
iter:   3 20:20:47 -5892.322122  -3.67  -2.21
iter:   4 20:22:20 -5892.322550  -4.32  -3.25
iter:   5 20:23:41 -5892.315071c -5.65  -3.21
iter:   6 20:25:36 -5892.311997c -5.55  -3.41
iter:   7 20:27:01 -5892.310027c -5.90  -3.63
iter:   8 20:28:28 -5892.306750c -5.87  -3.80
iter:   9 20:30:05 -5892.306168c -6.62  -4.02c
iter:  10 20:31:32 -5892.306232c -6.64  -4.10c
iter:  11 20:33:41 -5892.306376c -7.43c -4.28c

Converged after 11 iterations.

Dipole moment: (-75.237089, 32.478161, -0.221330) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +652.624062
Potential:     -691.460797
External:        +0.000000
XC:            -5852.189149
Entropy (-ST):   -0.746812
Local:           -0.907087
--------------------------
Free energy:   -5892.679782
Extrapolated:  -5892.306376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.48692    1.75635
  0   437      0.67948    1.02482
  0   438      0.88146    0.24474
  0   439      0.90387    0.20054

  1   436      0.38065    1.90852
  1   437      0.39151    1.89856
  1   438      0.50926    1.70438
  1   439      0.51117    1.69952


Fermi level: 0.68445

No gap

Forces in eV/Ang:
  0 Cu    0.00784   -0.00122   -0.00266
  1 Cu   -0.00236   -0.00037   -0.01452
  2 Cu   -0.00386    0.00626   -0.02203
  3 Cu    0.00709   -0.00750   -0.00454
  4 Cu   -0.00930    0.00631    0.00375
  5 Cu    0.00271    0.00932   -0.01618
  6 Cu    0.00111    0.00109   -0.01422
  7 Cu    0.00331    0.00599   -0.00362
  8 Cu    0.00306    0.00707   -0.00824
  9 Cu    0.00144   -0.00553   -0.00081
 10 Cu    0.00403   -0.00206   -0.00458
 11 Cu    0.00713   -0.00363   -0.00274
 12 Cu   -0.00347   -0.00585   -0.00331
 13 Cu   -0.00025   -0.00125   -0.00002
 14 Cu   -0.00944   -0.00318    0.00554
 15 Cu   -0.00143   -0.00668    0.00371
 16 Cu    0.00487    0.00539    0.00419
 17 Cu   -0.00765    0.00312    0.00611
 18 Cu   -0.00366    0.00694   -0.01093
 19 Cu   -0.00284    0.00056    0.00098
 20 Cu   -0.00106    0.00596    0.00436
 21 Cu    0.01208    0.01404    0.00080
 22 Cu   -0.01100   -0.00020    0.01659
 23 Cu    0.00696    0.01516    0.00356
 24 Cu    0.00751   -0.00671   -0.01338
 25 Cu   -0.00072    0.00208    0.00396
 26 Cu   -0.00756   -0.00797   -0.01371
 27 Cu    0.00326   -0.00705   -0.01497
 28 Cu   -0.00214   -0.00125   -0.00145
 29 Cu    0.00130    0.00910   -0.01695
 30 Cu    0.00623   -0.00125   -0.00647
 31 Cu   -0.00493   -0.00499   -0.00388
 32 Cu    0.00288   -0.00015   -0.00212
 33 Cu    0.00397   -0.00588    0.00371
 34 Cu    0.00089   -0.00364   -0.00831
 35 Cu    0.00519   -0.00010   -0.00378
 36 Cu   -0.00524   -0.00396    0.00106
 37 Cu    0.00005   -0.00533    0.00464
 38 Cu   -0.00497   -0.00051    0.00712
 39 Cu   -0.00131   -0.00813    0.00227
 40 Cu    0.00259    0.00116    0.00101
 41 Cu    0.00600    0.00404    0.01634
 42 Cu    0.00510   -0.00047    0.00021
 43 Cu    0.00201    0.00602    0.00417
 44 Cu    0.00770    0.01403    0.01022
 45 Cu    0.01260   -0.00822   -0.00702
 46 Cu    0.00682   -0.00198    0.01468
 47 Cu   -0.00892    0.00087    0.00332
 48 Cu   -0.00550    0.00447   -0.01578
 49 Cu   -0.00250   -0.00987    0.00017
 50 Cu    0.00201   -0.00171   -0.01038
 51 Cu   -0.00388    0.00409   -0.01693
 52 Cu    0.00314   -0.00286   -0.00404
 53 Cu    0.00504    0.00414   -0.00462
 54 Cu   -0.00324   -0.00642   -0.00039
 55 Cu   -0.00439   -0.00141    0.00518
 56 Cu    0.00416    0.00806   -0.00090
 57 Cu    0.00283    0.00117    0.00627
 58 Cu    0.00035    0.00925   -0.00361
 59 Cu   -0.00611    0.00771    0.00916
 60 Cu    0.00267   -0.01257   -0.00277
 61 Cu   -0.01190   -0.00649   -0.00458
 62 Cu   -0.00372   -0.00284    0.00309
 63 Cu    0.00070    0.00218   -0.01400
 64 Cu    0.00368   -0.00082   -0.00666
 65 Cu    0.00678    0.00838   -0.00667
 66 Cu   -0.00119   -0.00413    0.00182
 67 Cu   -0.00855   -0.00325   -0.00387
 68 Cu    0.00430   -0.00019   -0.00811
 69 Cu    0.00153   -0.00362    0.02068
 70 Cu    0.00237    0.00411    0.00980
 71 Cu   -0.01839    0.00507   -0.01143
 72 Cl   -0.03008    0.00951    0.00805
 73 Cl    0.00406    0.00023    0.00964
 74 Cl    0.00159    0.02327    0.01906
 75 Cl    0.00144    0.02100   -0.00605
 76 Cl   -0.00329   -0.00414    0.00264
 77 Cl   -0.01255    0.00574    0.00799
 78 Cl   -0.01851   -0.01869    0.00041
 79 Cl    0.01558    0.01588   -0.00558
 80 Cl    0.00700    0.02046    0.02339
 81 Cl    0.02027    0.00754   -0.00650
 82 Cl   -0.02097   -0.01099   -0.00799
 83 Cl    0.02070    0.00197    0.00490

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   Cl     Cl     Cl    |  
 |    |                  |  
 |    |  Cu              |  
 |Cl  |Cu Cl CuCuClCu Cu |  
 |    |                  |  
 |  CuCu  CuCu     Cu    |  
 |    |CuCu  CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCCu CuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |Cu    Cu          |  
 |    |                  |  
 |  CuCu ClCCu  CCuCuCl  |  
 |    |                  |  
 |    |                  |  
 |    |Cl     Cu  Cl     |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.969776   -0.007900    9.903801    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.603416    1.841739   11.323153    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.209038    1.841929   11.319806    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.270544   -0.001860    9.985763    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.284338   -0.012161   12.589157    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209116    1.830983   13.915134    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.596095    1.832876   13.910510    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.905130   -0.013329   12.568361    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.904012   -0.025756   15.209397    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.598694    1.817561   16.540734    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.214018    1.817015   16.524616    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.286352   -0.024310   15.217649    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.295252   -0.042026   17.845071    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211605    1.798430   19.140435    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.602601    1.796567   19.187276    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.906317   -0.042479   17.837345    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901839   -0.063952   20.463970    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.603425    1.775629   21.867776    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204421    1.779090   21.757161    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.301896   -0.063189   20.470971    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.336705   -0.081226   23.084196    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.103442    1.762586   24.350381    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.605566    1.735165   24.724459    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.870142   -0.082723   23.079300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.994356    3.686284    9.903809    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.603107    5.544048   11.318009    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209035    5.544834   11.315926    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.282952    3.696111    9.987060    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.282716    3.690992   12.590903    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209480    5.532999   13.915059    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.594694    5.534680   13.908509    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.905244    3.690770   12.568328    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.904330    3.677283   15.207880    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.597514    5.518480   16.539678    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.214996    5.518912   16.524832    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.286967    3.675886   15.218016    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.295435    3.657998   17.844635    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.211775    5.500317   19.139524    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.601486    5.496917   19.186202    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.906885    3.659550   17.836731    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902545    3.638328   20.464858    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.601275    5.475911   21.865591    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203980    5.480856   21.757225    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.301434    3.637109   20.470215    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.334848    3.620365   23.083114    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.097845    5.466281   24.356018    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.597106    5.443307   24.728061    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.870876    3.622163   23.080972    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.811253    1.845071   11.310635    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.425066    0.005561    9.891464    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513208   -0.011242   12.561819    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.825549    1.832604   13.893420    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.834184    1.817779   16.514191    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.521623   -0.025344   15.199866    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.527705   -0.041271   17.823038    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.842966    1.798753   19.136005    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.849849    1.778838   21.754016    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.526568   -0.060575   20.427036    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.527611   -0.075268   22.966519    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.953824    1.762286   24.347880    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.810090    5.544577   11.305233    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.449184    3.705924    9.889579    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512403    3.691561   12.560150    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825150    5.534348   13.892364    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.834379    5.518003   16.514675    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.521087    3.675339   15.199821    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.526983    3.659073   17.823030    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.843345    5.500051   19.137382    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.849951    5.481253   21.755861    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.526881    3.641425   20.425332    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.527475    3.627123   22.964302    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.949976    5.466330   24.350698    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.161930    1.693794   26.429894    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.214695    3.700048    7.898950    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.522610    7.266681   25.306181    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.775890   -1.887328    8.830925    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.186262   -0.000936    7.901277    ( 0.0000,  0.0000,  0.0000)
  77 Cl     3.152192    5.387650   26.432720    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.650206    5.585892    8.799829    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.047876    1.685194   26.426257    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.527284    3.566641   25.303719    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.768440    1.840882    8.827199    ( 0.0000,  0.0000,  0.0000)
  82 Cl     6.644673    1.857383    8.804906    ( 0.0000,  0.0000,  0.0000)
  83 Cl     0.038525    5.392406   26.430440    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:36:23 -5892.366650  -4.20
iter:   2 20:38:01 -5892.735443  -3.63  -2.93
iter:   3 20:39:23 -5892.323010c -4.15  -2.52
iter:   4 20:41:07 -5892.310247c -5.10  -3.41
iter:   5 20:42:27 -5892.306649c -5.73  -3.75
iter:   6 20:43:58 -5892.305636c -5.93  -4.06c
iter:   7 20:45:21 -5892.305970c -6.77  -4.18c
iter:   8 20:47:04 -5892.306192c -7.17  -4.39c
iter:   9 20:48:28 -5892.306358c -7.36  -4.48c
iter:  10 20:49:56 -5892.306054c -7.35  -4.61c
iter:  11 20:51:34 -5892.306393c -7.88c -4.81c

Converged after 11 iterations.

Dipole moment: (-75.591031, 32.393477, -0.218772) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +652.722347
Potential:     -691.551412
External:        +0.000000
XC:            -5852.200599
Entropy (-ST):   -0.746428
Local:           -0.903515
--------------------------
Free energy:   -5892.679607
Extrapolated:  -5892.306393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.48964    1.75684
  0   437      0.68179    1.02801
  0   438      0.88448    0.24461
  0   439      0.90784    0.19871

  1   436      0.38336    1.90873
  1   437      0.39459    1.89844
  1   438      0.51213    1.70458
  1   439      0.51432    1.69901


Fermi level: 0.68740

No gap

Forces in eV/Ang:
  0 Cu    0.01232   -0.01125   -0.00781
  1 Cu    0.00315   -0.00900   -0.00182
  2 Cu    0.00069    0.00066   -0.01128
  3 Cu    0.00509   -0.01047   -0.00264
  4 Cu   -0.00535   -0.00449    0.00838
  5 Cu    0.00168    0.00355   -0.00757
  6 Cu    0.00120   -0.00377   -0.00355
  7 Cu    0.00380   -0.00277   -0.00004
  8 Cu   -0.00078    0.00120   -0.00390
  9 Cu   -0.00208   -0.00486    0.00319
 10 Cu   -0.00125   -0.00166   -0.00482
 11 Cu    0.00284   -0.00567    0.00413
 12 Cu   -0.00063   -0.00383   -0.00656
 13 Cu    0.00160    0.00092   -0.00510
 14 Cu   -0.00357   -0.00161    0.00158
 15 Cu   -0.00051   -0.00181   -0.00099
 16 Cu    0.00419    0.00550    0.00146
 17 Cu   -0.00489    0.00663    0.01212
 18 Cu   -0.00044    0.00397   -0.00599
 19 Cu   -0.00154    0.00336   -0.00772
 20 Cu    0.00075    0.00499   -0.00513
 21 Cu    0.00244    0.00748   -0.00236
 22 Cu   -0.00730    0.01271    0.01270
 23 Cu   -0.00446    0.01194   -0.00062
 24 Cu    0.00845   -0.00782   -0.00493
 25 Cu    0.00237   -0.00538    0.00580
 26 Cu    0.00045   -0.00695   -0.00853
 27 Cu    0.00063   -0.00940   -0.00295
 28 Cu   -0.00021   -0.00757    0.00276
 29 Cu    0.00042   -0.00040   -0.00991
 30 Cu    0.00536   -0.00831    0.00007
 31 Cu   -0.00035   -0.01035   -0.00160
 32 Cu   -0.00106   -0.00477    0.00381
 33 Cu    0.00126   -0.00367    0.00582
 34 Cu   -0.00376   -0.00567   -0.00612
 35 Cu    0.00023   -0.00102    0.00117
 36 Cu   -0.00230   -0.00024   -0.00377
 37 Cu    0.00152   -0.00186   -0.00194
 38 Cu   -0.00063   -0.00077    0.00297
 39 Cu   -0.00165   -0.00520    0.00117
 40 Cu    0.00353    0.00097   -0.00090
 41 Cu    0.00075    0.00471    0.01448
 42 Cu    0.00072    0.00179   -0.00172
 43 Cu   -0.00179    0.00309   -0.00289
 44 Cu    0.00854    0.00953    0.00029
 45 Cu    0.00756   -0.00058   -0.00878
 46 Cu    0.00811    0.00495    0.00918
 47 Cu   -0.01092    0.00291   -0.00039
 48 Cu   -0.00526   -0.00503   -0.00772
 49 Cu   -0.00006   -0.01278   -0.00310
 50 Cu    0.00322   -0.00409   -0.00268
 51 Cu    0.00014   -0.00169   -0.00525
 52 Cu   -0.00011   -0.00316    0.00108
 53 Cu   -0.00018   -0.00081    0.00240
 54 Cu   -0.00383   -0.00333   -0.00408
 55 Cu   -0.00232   -0.00064   -0.00092
 56 Cu    0.00316    0.00438   -0.00190
 57 Cu    0.00271    0.00146   -0.00233
 58 Cu   -0.00169    0.00558   -0.01044
 59 Cu    0.00068    0.00907    0.01058
 60 Cu    0.00042   -0.00770    0.00224
 61 Cu   -0.00877   -0.00351   -0.00367
 62 Cu   -0.00021   -0.00577    0.00106
 63 Cu    0.00054   -0.00463   -0.00118
 64 Cu   -0.00066   -0.00046   -0.00033
 65 Cu    0.00258    0.00135   -0.00274
 66 Cu   -0.00138   -0.00070   -0.00528
 67 Cu   -0.00331   -0.00016   -0.00743
 68 Cu    0.00323    0.00063   -0.00919
 69 Cu    0.00137   -0.00143    0.00396
 70 Cu   -0.00267    0.00347   -0.00299
 71 Cu    0.00009   -0.00150   -0.00413
 72 Cl   -0.01116    0.01124    0.01062
 73 Cl    0.00804   -0.00164    0.01607
 74 Cl    0.00158    0.01331    0.01134
 75 Cl   -0.01052    0.01846    0.01092
 76 Cl    0.00567    0.00039    0.01347
 77 Cl    0.00282    0.01713    0.00490
 78 Cl   -0.01370   -0.01344    0.01478
 79 Cl   -0.00798    0.01714   -0.00919
 80 Cl    0.00649    0.01046    0.00909
 81 Cl    0.00384    0.01237    0.00671
 82 Cl   -0.01253   -0.00765    0.00631
 83 Cl    0.00705    0.01300   -0.00007

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   377.351   377.348   0.4% |
 Symmetrize density:                         0.003     0.003   0.0% |
Forces:                                   1829.233  1829.233   1.8% ||
Hamiltonian:                               515.962     1.073   0.0% |
 Atomic:                                    26.176    10.187   0.0% |
  XC Correction:                            15.989    15.989   0.0% |
 Calculate atomic Hamiltonians:            161.027   161.027   0.2% |
 Communicate:                                4.630     4.630   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.376     0.376   0.0% |
 XC 3D grid:                               322.677    46.173   0.0% |
  VdW-DF integral:                         276.504    11.815   0.0% |
   Convolution:                             19.009    19.009   0.0% |
   FFT:                                      9.982     9.982   0.0% |
   gather:                                  91.054    91.054   0.1% |
   hmm1:                                     6.053     6.053   0.0% |
   hmm2:                                    14.639    14.639   0.0% |
   iFFT:                                    10.429    10.429   0.0% |
   potential:                              108.001     1.490   0.0% |
    collect:                                15.860    15.860   0.0% |
    p1:                                     51.606    51.606   0.1% |
    p2:                                     20.610    20.610   0.0% |
    sum:                                    18.435    18.435   0.0% |
   splines:                                  5.523     5.523   0.0% |
LCAO initialization:                       470.170     0.651   0.0% |
 LCAO eigensolver:                          17.137     0.002   0.0% |
  Blacs Orbital Layouts:                     1.273     0.001   0.0% |
   General diagonalize:                      1.253     1.253   0.0% |
   Redistribute coefs:                       0.012     0.012   0.0% |
   Send coefs to domains:                    0.007     0.007   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                15.284     0.001   0.0% |
   Scalapack redistribute:                   0.017     0.017   0.0% |
   blocked summation:                       15.265    15.265   0.0% |
  Potential matrix:                          0.387     0.387   0.0% |
  SparseAtomicCorrection:                    0.026     0.026   0.0% |
  Sum over cells:                            0.143     0.143   0.0% |
 LCAO to grid:                             448.844   448.844   0.4% |
 Set positions (LCAO WFS):                   3.537     0.074   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.113     0.113   0.0% |
  ST tci:                                    0.712     0.712   0.0% |
  Scalapack redistribute:                    0.035     0.035   0.0% |
  blocked summation:                         2.334     2.334   0.0% |
  mktci:                                     0.263     0.263   0.0% |
PWDescriptor:                                0.979     0.979   0.0% |
Redistribute:                                0.203     0.203   0.0% |
SCF-cycle:                               96076.598  3279.926   3.3% ||
 Davidson:                               75028.240 20490.617  20.5% |-------|
  Apply H:                                6251.743  6132.344   6.1% |-|
   HMM T:                                  119.399   119.399   0.1% |
  Subspace diag:                         12179.138     0.285   0.0% |
   calc_h_matrix:                         8501.197  2320.655   2.3% ||
    Apply H:                              6180.542  6043.913   6.1% |-|
     HMM T:                                136.629   136.629   0.1% |
   diagonalize:                            411.738   411.738   0.4% |
   rotate_psi:                            3265.919  3265.919   3.3% ||
  calc. matrices:                        27058.222 14930.062  15.0% |-----|
   Apply H:                              12128.160 11890.446  11.9% |----|
    HMM T:                                 237.714   237.714   0.2% |
  diagonalize:                            2859.827  2859.827   2.9% ||
  rotate_psi:                             6188.693  6188.693   6.2% |-|
 Density:                                 7315.432     0.056   0.0% |
  Atomic density matrices:                  24.255    24.255   0.0% |
  Mix:                                    3763.181  3763.181   3.8% |-|
  Multipole moments:                         1.330     1.330   0.0% |
  Pseudo density:                         3526.611  3526.561   3.5% ||
   Symmetrize density:                       0.049     0.049   0.0% |
 Hamiltonian:                            10042.964    20.111   0.0% |
  Atomic:                                  469.347   170.329   0.2% |
   XC Correction:                          299.018   299.018   0.3% |
  Calculate atomic Hamiltonians:          3181.884  3181.884   3.2% ||
  Communicate:                             124.087   124.087   0.1% |
  Poisson:                                   6.945     6.945   0.0% |
  XC 3D grid:                             6240.589   896.514   0.9% |
   VdW-DF integral:                       5344.075   219.711   0.2% |
    Convolution:                           351.928   351.928   0.4% |
    FFT:                                   186.333   186.333   0.2% |
    gather:                               1920.668  1920.668   1.9% ||
    hmm1:                                  112.743   112.743   0.1% |
    hmm2:                                  270.338   270.338   0.3% |
    iFFT:                                  196.602   196.602   0.2% |
    potential:                            2085.740    27.787   0.0% |
     collect:                              302.585   302.585   0.3% |
     p1:                                   989.479   989.479   1.0% |
     p2:                                   387.315   387.315   0.4% |
     sum:                                  378.574   378.574   0.4% |
    splines:                                 0.013     0.013   0.0% |
 Orthonormalize:                           410.036     0.023   0.0% |
  calc_s_matrix:                            57.639    57.639   0.1% |
  inverse-cholesky:                         13.757    13.757   0.0% |
  projections:                             252.772   252.772   0.3% |
  rotate_psi_s:                             85.844    85.844   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     548.972   548.972   0.5% |
-------------------------------------------------------------------
Total:                                             99819.470 100.0%

Memory usage: 1.60 GiB
Date: Sat Oct 15 20:52:08 2022
