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

User:   thorkong@node030.cluster
Date:   Fri Oct 14 16:04:46 2022
Arch:   x86_64
Pid:    823
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: -3367094.026518

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: 249.68 MiB
  Calculator: 1189.99 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: 1129.88 MiB
      Arrays psit_nG: 531.61 MiB
      Eigensolver: 578.30 MiB
      Projections: 2.84 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: 82
Number of atomic orbitals: 1210
Number of bands in calculation: 522
Number of valence electrons: 862
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |     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  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

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)

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 16:13:51 -6670.605359
iter:   2 16:15:22 -10964.778491  +2.20  -0.62
iter:   3 16:16:36 -5753.204323  +2.23  -0.34
iter:   4 16:17:53 -5962.003082  +0.68  -1.08
iter:   5 16:19:06 -6591.470070  +0.72  -1.12
iter:   6 16:20:29 -5858.425107  -0.77  -0.73
iter:   7 16:21:43 -5988.726723  -1.49  -1.33
iter:   8 16:23:01 -5833.463246  -1.01  -1.13
iter:   9 16:24:15 -5822.439658  -1.96  -1.56
iter:  10 16:25:29 -5822.759031  -2.22  -1.56
iter:  11 16:26:48 -5819.992310  -2.81  -1.56
iter:  12 16:28:08 -5823.308426  -2.55  -1.59
iter:  13 16:29:27 -5822.627473  -2.18  -1.58
iter:  14 16:30:48 -5816.292074  -2.80  -1.60
iter:  15 16:32:04 -5822.146145  -2.23  -1.67
iter:  16 16:33:36 -5816.031144  -2.74  -1.66
iter:  17 16:34:58 -5815.017067  -2.61  -1.83
iter:  18 16:36:27 -5815.097156  -2.99  -2.03
iter:  19 16:38:12 -5814.703826c -2.83  -2.07
iter:  20 16:39:26 -5816.043991  -2.62  -2.18
iter:  21 16:40:40 -5816.211249  -3.79  -2.12
iter:  22 16:41:59 -5814.629435  -2.82  -2.09
iter:  23 16:43:16 -5814.411847  -3.32  -2.27
iter:  24 16:44:29 -5814.224611c -3.82  -2.49
iter:  25 16:45:51 -5814.523498c -3.57  -2.64
iter:  26 16:47:23 -5814.241407c -4.05  -2.46
iter:  27 16:49:03 -5814.171432c -4.24  -2.59
iter:  28 16:50:25 -5814.101988c -3.74  -2.75
iter:  29 16:51:50 -5814.098014c -4.78  -2.92
iter:  30 16:53:05 -5814.145051c -4.33  -3.02
iter:  31 16:54:20 -5814.118468c -5.50  -2.86
iter:  32 16:55:42 -5814.085984c -5.06  -2.96
iter:  33 16:56:57 -5814.090230c -5.18  -3.28
iter:  34 16:58:30 -5814.094802c -5.05  -3.34
iter:  35 16:59:44 -5814.093164c -6.43  -3.43
iter:  36 17:00:58 -5814.090035c -5.28  -3.49
iter:  37 17:02:14 -5814.089569c -6.04  -3.47
iter:  38 17:03:33 -5814.088477c -6.07  -3.61
iter:  39 17:04:54 -5814.087897c -6.37  -3.85
iter:  40 17:06:29 -5814.087532c -6.70  -3.85
iter:  41 17:07:46 -5814.087418c -7.33  -3.86
iter:  42 17:09:01 -5814.087391c -7.00  -3.92
iter:  43 17:10:16 -5814.087386c -7.60c -3.94
iter:  44 17:11:33 -5814.087340c -7.07  -3.95
iter:  45 17:12:47 -5814.087389c -7.14  -4.00c
iter:  46 17:14:02 -5814.087492c -7.35  -4.10c
iter:  47 17:15:17 -5814.087768c -6.89  -4.18c
iter:  48 17:16:32 -5814.087760c -7.32  -4.21c
iter:  49 17:17:55 -5814.087489c -6.95  -4.37c
iter:  50 17:19:18 -5814.087616c -7.54c -4.42c

Converged after 50 iterations.

Dipole moment: (-71.380340, 13.118795, 0.204152) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +610.463978
Potential:     -654.408216
External:        +0.000000
XC:            -5768.977081
Entropy (-ST):   -0.873071
Local:           -0.729760
--------------------------
Free energy:   -5814.524151
Extrapolated:  -5814.087616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.89132    1.12169
  0   430      1.01451    0.54291
  0   431      1.03680    0.45934
  0   432      1.05643    0.39356

  1   429      0.59837    1.91970
  1   430      0.63094    1.89047
  1   431      0.71236    1.76868
  1   432      0.88717    1.14208


Fermi level: 0.91578

No gap

Forces in eV/Ang:
  0 Cu    0.07632    0.00447   -0.70641
  1 Cu    0.01835   -0.04066    0.43976
  2 Cu   -0.01275    0.11376    0.20612
  3 Cu    0.14801   -0.01868   -0.74332
  4 Cu   -0.02984   -0.00457   -0.16980
  5 Cu    0.01258   -0.01286    0.04122
  6 Cu   -0.00127   -0.00331    0.07375
  7 Cu    0.01803    0.00181   -0.17028
  8 Cu    0.00244    0.00216   -0.03092
  9 Cu   -0.01258   -0.00142    0.04398
 10 Cu    0.01283   -0.00243    0.03309
 11 Cu   -0.00770   -0.00498   -0.09453
 12 Cu    0.00575    0.00116   -0.05971
 13 Cu    0.00970    0.00187    0.07050
 14 Cu   -0.00719   -0.00201    0.04982
 15 Cu   -0.00107   -0.00363   -0.03382
 16 Cu   -0.00852   -0.01088   -0.04941
 17 Cu    0.00494   -0.00241    0.04887
 18 Cu   -0.00053   -0.00427    0.05426
 19 Cu    0.01160    0.00849   -0.07678
 20 Cu    0.01142   -0.16697   -0.31490
 21 Cu   -0.27596    0.01365   -0.23880
 22 Cu    0.36340    0.01758   -0.44726
 23 Cu    0.00759    0.11713   -0.19748
 24 Cu    0.38166   -0.00109    0.48587
 25 Cu    0.02011    0.03354    0.42831
 26 Cu   -0.00329   -0.13373    0.20102
 27 Cu    0.11046   -0.02314    1.07744
 28 Cu    0.00702    0.01173   -0.16996
 29 Cu    0.00990    0.01410    0.04753
 30 Cu    0.00197    0.00684    0.06562
 31 Cu    0.00496    0.00947   -0.06382
 32 Cu   -0.00963   -0.00252   -0.07141
 33 Cu    0.00514   -0.00267    0.04484
 34 Cu    0.00100    0.00287    0.03588
 35 Cu    0.00146    0.00384   -0.04385
 36 Cu    0.00093   -0.00099   -0.04372
 37 Cu   -0.00165   -0.00333    0.03865
 38 Cu   -0.00459    0.00145    0.05867
 39 Cu   -0.01248    0.00289   -0.03135
 40 Cu   -0.01103    0.01235   -0.04125
 41 Cu   -0.00447    0.00615    0.13801
 42 Cu   -0.01794    0.00188    0.18566
 43 Cu    0.01238   -0.00835   -0.07678
 44 Cu   -0.00207    0.15361   -0.31507
 45 Cu   -0.10526   -0.00425    0.33451
 46 Cu    0.08879   -0.01829    0.72662
 47 Cu    0.01420   -0.12198   -0.22399
 48 Cu   -0.00484   -0.16481    0.32377
 49 Cu   -0.08034    0.00125   -0.71561
 50 Cu    0.01719   -0.00798   -0.15273
 51 Cu   -0.01234    0.01290    0.07763
 52 Cu    0.00052    0.00088    0.04505
 53 Cu    0.00626    0.00015   -0.05986
 54 Cu   -0.00355    0.00251   -0.04631
 55 Cu   -0.00131   -0.00396    0.04812
 56 Cu   -0.00056   -0.01068    0.16998
 57 Cu   -0.00248   -0.00338   -0.06992
 58 Cu   -0.02320   -0.04013   -0.41970
 59 Cu    0.05314    0.05833   -1.46969
 60 Cu   -0.00762    0.14613    0.32282
 61 Cu   -0.19769   -0.00635    0.10415
 62 Cu   -0.00201    0.00178   -0.04794
 63 Cu   -0.01266   -0.01032    0.07152
 64 Cu   -0.00605   -0.00086    0.05944
 65 Cu    0.00841    0.00320   -0.04832
 66 Cu    0.01145    0.00112   -0.04513
 67 Cu    0.00584    0.00478    0.09091
 68 Cu    0.02194    0.00742    0.15222
 69 Cu   -0.00008    0.00418   -0.07493
 70 Cu   -0.01339    0.02549   -0.43247
 71 Cu   -0.12937   -0.00897    0.69460
 72 Cl    0.29571   -0.00149    0.23138
 73 Cl    0.48688   -0.01129   -0.23169
 74 Cl    3.54236    0.05768   -0.44094
 75 Cl   -2.33654    0.04772    0.72633
 76 Cl    2.18762    0.08872    0.76439
 77 Cl   -3.39941   -0.09622   -0.62035
 78 Cl   -3.07334    0.11671   -1.20825
 79 Cl    3.23145   -0.02071    1.28784
 80 Cl   -3.65561    0.03136    1.42206
 81 Cl    2.27320   -0.16927   -1.00951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897141   -0.008785   10.043918    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.591971    1.855538   11.285083    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201184    1.847609   11.306186    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.285213   -0.010422   10.047097    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276328    0.003385   12.618109    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203309    1.861858   13.925810    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586398    1.852606   13.924952    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890319    0.003637   12.620545    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895590   -0.000161   15.227884    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587606    1.851313   16.548098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202245    1.852372   16.547414    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277417    0.001480   15.231634    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278504    0.000942   17.847784    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205223    1.850871   19.174920    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584091    1.852418   19.173625    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894546    0.002140   17.848059    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893802    0.012132   20.466182    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584456    1.855521   21.823001    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205635    1.855224   21.824607    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277912    0.003530   20.465601    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282838   -0.000195   23.094064    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.218803    1.842621   24.418384    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.573927    1.844904   24.401837    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895955   -0.002249   23.069766    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.883935    3.710726    9.987531    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.593001    5.543401   11.302020    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201873    5.551393   11.320433    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.283454    3.706517   10.148206    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277953    3.696459   12.621556    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203977    5.540431   13.925717    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585402    5.549679   13.924682    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892232    3.696972   12.567652    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892517    3.701277   15.217198    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587019    5.551458   16.545974    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203124    5.549720   16.544217    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277726    3.700022   15.226491    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278394    3.700820   17.842386    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202142    5.552129   19.164638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587048    5.550585   19.165072    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895458    3.699480   17.844569    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894472    3.690374   20.466545    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580917    5.548097   21.768158    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207448    5.548163   21.772501    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278144    3.698814   20.464364    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282297    3.700211   23.110354    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.198980    5.557182   24.329325    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.589734    5.555238   24.344736    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.896406    3.701756   23.087594    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815655    1.848863   11.283372    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.508196   -0.007563   10.047744    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.517445    0.003449   12.623071    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819598    1.853386   13.928124    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819237    1.851220   16.549951    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510790    0.001421   15.226732    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510625    0.000562   17.845858    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819960    1.852058   19.165969    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820066    1.855123   21.770666    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512296    0.002510   20.467395    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.504923    0.006617   23.090485    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.822231    1.846262   24.224285    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.814215    5.549503   11.298103    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.531508    3.707965    9.973777    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513356    3.696308   12.569923    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819720    5.548315   13.926298    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819190    5.551201   16.544136    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513560    3.699749   15.218835    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510072    3.700680   17.844131    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820126    5.550859   19.160266    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820964    5.547091   21.773466    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511223    3.699387   20.467522    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.504961    3.693316   23.108712    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.813315    5.559258   24.342360    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.902895    1.789997   26.313427    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.233686    3.653100    8.078980    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.568431    5.593014   26.279148    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.489730   -0.143891    8.127826    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.420401   -0.041800    8.129767    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.714493    5.485167   26.270001    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.052162    3.759627    8.029188    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.252579    1.789017   26.367293    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.701431    1.791672   26.374136    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.624765    3.645045    8.039321    ( 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 17:21:22 -5824.878958  -1.42
iter:   2 17:23:01 -5822.914828  -2.09  -1.98
iter:   3 17:24:18 -5824.629384  -2.28  -1.87
iter:   4 17:25:38 -5823.643586  -2.29  -1.89
iter:   5 17:26:52 -5819.962899  -2.11  -1.89
iter:   6 17:28:08 -5817.492189  -3.02  -2.08
iter:   7 17:29:24 -5817.397473  -3.80  -2.47
iter:   8 17:30:39 -5817.114912c -3.61  -2.47
iter:   9 17:31:54 -5817.750883  -3.40  -2.69
iter:  10 17:33:08 -5817.219171  -3.44  -2.37
iter:  11 17:34:23 -5817.143548  -4.01  -2.79
iter:  12 17:35:43 -5817.063503c -4.31  -2.78
iter:  13 17:37:06 -5817.090321c -4.67  -2.94
iter:  14 17:38:41 -5817.046010c -4.15  -2.92
iter:  15 17:40:05 -5817.067997c -4.84  -3.24
iter:  16 17:41:20 -5817.046954c -5.04  -3.05
iter:  17 17:42:36 -5817.051380c -5.05  -3.35
iter:  18 17:44:04 -5817.044147c -5.54  -3.24
iter:  19 17:45:19 -5817.048970c -5.06  -3.49
iter:  20 17:46:48 -5817.051573c -5.87  -3.31
iter:  21 17:48:11 -5817.047672c -6.12  -3.29
iter:  22 17:49:42 -5817.044070c -5.49  -3.39
iter:  23 17:50:58 -5817.042382c -6.25  -3.81
iter:  24 17:52:13 -5817.041758c -6.62  -3.79
iter:  25 17:53:29 -5817.042002c -7.14  -4.10c
iter:  26 17:54:46 -5817.041859c -6.64  -4.15c
iter:  27 17:56:01 -5817.042119c -6.69  -4.30c
iter:  28 17:57:16 -5817.042119c -6.60  -3.96
iter:  29 17:58:44 -5817.041883c -7.51c -4.41c

Converged after 29 iterations.

Dipole moment: (-81.423100, 13.219951, -0.013230) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +594.741154
Potential:     -644.645812
External:        +0.000000
XC:            -5765.937789
Entropy (-ST):   -0.826933
Local:           -0.785969
--------------------------
Free energy:   -5817.455350
Extrapolated:  -5817.041883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.66875    0.95456
  0   430      0.79518    0.41003
  0   431      0.80938    0.36570
  0   432      0.85758    0.24280

  1   429      0.36885    1.89649
  1   430      0.37668    1.88853
  1   431      0.44196    1.79633
  1   432      0.66521    0.97226


Fermi level: 0.65966

No gap

Forces in eV/Ang:
  0 Cu    0.05279    0.00016   -0.61948
  1 Cu    0.03452   -0.10283    0.32152
  2 Cu    0.00194    0.03020    0.15360
  3 Cu   -0.06043    0.00441   -0.36224
  4 Cu   -0.03121   -0.00278   -0.17050
  5 Cu    0.00977   -0.01887    0.03369
  6 Cu   -0.00249   -0.00889    0.06255
  7 Cu    0.02832   -0.00022   -0.14716
  8 Cu    0.00120    0.00285   -0.02131
  9 Cu   -0.00694   -0.00013    0.02850
 10 Cu    0.00567    0.00145    0.01914
 11 Cu   -0.00610   -0.00522   -0.07527
 12 Cu    0.00196   -0.00220   -0.04662
 13 Cu    0.00377    0.00295    0.04798
 14 Cu   -0.00311   -0.00212    0.03302
 15 Cu    0.00011    0.00070   -0.01897
 16 Cu   -0.00755   -0.01789   -0.03940
 17 Cu   -0.00876   -0.00287   -0.01686
 18 Cu   -0.00083   -0.00420    0.00114
 19 Cu    0.00714    0.00778   -0.07072
 20 Cu    0.03158   -0.21145   -0.24756
 21 Cu    0.03846    0.00665    0.10886
 22 Cu    0.05550    0.00482   -0.00475
 23 Cu    0.00436    0.04066   -0.13746
 24 Cu    0.12702   -0.00893    0.09233
 25 Cu    0.03793    0.09878    0.30888
 26 Cu    0.00607   -0.03924    0.14163
 27 Cu   -0.03220   -0.01153   -0.50399
 28 Cu   -0.00679    0.00555    0.04074
 29 Cu    0.00782    0.02069    0.03680
 30 Cu   -0.00204    0.01236    0.06092
 31 Cu    0.00379    0.00546    0.01522
 32 Cu   -0.00334   -0.00350   -0.05043
 33 Cu    0.00189   -0.00258    0.02711
 34 Cu    0.00053   -0.00074    0.01679
 35 Cu    0.00111    0.00397   -0.02968
 36 Cu   -0.00095    0.00205   -0.02790
 37 Cu   -0.00018   -0.00368    0.02116
 38 Cu   -0.00558    0.00194    0.04822
 39 Cu   -0.00559   -0.00159   -0.02041
 40 Cu   -0.00994    0.01885   -0.03493
 41 Cu   -0.00555    0.00465    0.16515
 42 Cu   -0.02700    0.00150    0.11115
 43 Cu    0.00773   -0.00742   -0.06366
 44 Cu    0.02387    0.20744   -0.26406
 45 Cu   -0.03174   -0.00564    0.70322
 46 Cu   -0.14079   -0.00205    0.25912
 47 Cu    0.01150   -0.04451   -0.16775
 48 Cu   -0.01280   -0.18748    0.24146
 49 Cu    0.21275    0.00872   -0.10656
 50 Cu    0.00633   -0.00725   -0.16283
 51 Cu   -0.00718    0.01070    0.06022
 52 Cu    0.00198   -0.00151    0.02548
 53 Cu    0.00514   -0.00069   -0.04814
 54 Cu   -0.00128    0.00295   -0.02821
 55 Cu    0.00009   -0.00350    0.02909
 56 Cu    0.00969   -0.00738   -0.10083
 57 Cu    0.00135   -0.00916   -0.06113
 58 Cu   -0.03865   -0.09541   -0.30068
 59 Cu   -0.02051   -0.00240    0.64622
 60 Cu   -0.01606    0.17131    0.23749
 61 Cu    0.05996   -0.00062   -0.05682
 62 Cu    0.01090   -0.00039   -0.01078
 63 Cu   -0.00608   -0.00750    0.06473
 64 Cu   -0.00200    0.00187    0.04368
 65 Cu    0.00245    0.00349   -0.03192
 66 Cu    0.00660   -0.00076   -0.02939
 67 Cu    0.00605    0.00449    0.07330
 68 Cu    0.03409    0.00469    0.16643
 69 Cu    0.00307    0.01032   -0.06246
 70 Cu   -0.03654    0.09256   -0.32467
 71 Cu   -0.02248   -0.00789    0.50060
 72 Cl    0.37105   -0.00505    0.15802
 73 Cl    0.44778   -0.00456   -0.19179
 74 Cl    1.53010   -0.03215   -0.61520
 75 Cl   -1.21805    0.06188    0.46568
 76 Cl    0.99239    0.04159    0.24959
 77 Cl   -1.32655   -0.03142   -0.41431
 78 Cl   -1.10297    0.02753   -0.01106
 79 Cl    0.65787    0.00362    0.16480
 80 Cl   -1.09783    0.07964   -0.03663
 81 Cl    0.45284   -0.09395   -0.25804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.903903   -0.008810    9.962511    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.596735    1.841194   11.326541    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201601    1.850718   11.326034    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.274920   -0.009585   10.003076    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272163    0.003035   12.595437    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204577    1.859284   13.930207    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586055    1.851364   13.933146    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894196    0.003586   12.601233    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895736    0.000225   15.225156    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586744    1.851310   16.551719    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202921    1.852607   16.549808    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276624    0.000783   15.221838    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278724    0.000613   17.841729    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205660    1.851274   19.181053    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583722    1.852135   19.177833    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894574    0.002280   17.845698    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892808    0.009678   20.461053    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583143    1.855135   21.820047    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205521    1.854667   21.824182    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278812    0.004556   20.456266    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.287254   -0.028786   23.061886    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.227324    1.843429   24.436625    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.577966    1.845406   24.406005    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.896500    0.002327   23.052145    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.898059    3.709455    9.995538    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.598236    5.557240   11.341785    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202781    5.547200   11.338616    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277627    3.705111   10.064063    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276901    3.697130   12.629256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204994    5.543252   13.930493    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585088    5.551382   13.932729    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892723    3.697655   12.570532    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892141    3.700802   15.210722    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587236    5.551116   16.549386    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203189    5.549583   16.546242    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277870    3.700551   15.222700    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278248    3.701126   17.838848    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202134    5.551637   19.167260    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586296    5.550848   19.171369    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894789    3.699220   17.841974    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893162    3.692951   20.461970    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580168    5.548699   21.790407    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203760    5.548358   21.786469    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279121    3.697838   20.456045    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.285751    3.728370   23.075806    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.195558    5.556418   24.426803    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.568530    5.555142   24.374112    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.897905    3.696679   23.065905    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.813868    1.823694   11.314577    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.539654   -0.006323   10.040183    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.518169    0.002493   12.601316    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818700    1.854785   13.935940    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819516    1.850994   16.553125    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511461    0.001320   15.220459    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510480    0.000959   17.842304    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819988    1.851599   19.169629    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.821465    1.854178   21.754325    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512518    0.001230   20.459364    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.499617   -0.006666   23.051805    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.818706    1.845285   24.333131    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.811988    5.572549   11.328747    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.542272    3.707945    9.964479    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.514946    3.696233   12.568893    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.818983    5.547348   13.934828    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818967    5.551479   16.549771    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513821    3.700216   15.214769    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510897    3.700559   17.840395    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820933    5.551452   19.169818    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.825627    5.547686   21.795743    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511666    3.700826   20.459353    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.499852    3.706346   23.066721    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.811486    5.558220   24.406802    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.953036    1.789288   26.333637    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.292787    3.652568    8.053918    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.750013    5.587766   26.195478    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.339939   -0.135512    8.186904    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.539363   -0.036783    8.157364    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.560627    5.481693   26.217160    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.926907    3.762320    8.040698    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.312126    1.789763   26.377023    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.583227    1.802781   26.353450    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.665224    3.633374    8.013168    ( 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 18:00:49 -5821.525637  -1.57
iter:   2 18:02:05 -5829.808705  -1.96  -2.00
iter:   3 18:03:18 -5831.349265  -1.92  -1.79
iter:   4 18:04:32 -5818.918796  -2.39  -1.72
iter:   5 18:06:04 -5818.803083  -3.30  -2.29
iter:   6 18:07:23 -5818.004056  -3.42  -2.34
iter:   7 18:08:37 -5817.939047  -3.92  -2.64
iter:   8 18:10:10 -5817.916311c -3.77  -2.73
iter:   9 18:11:29 -5817.882890c -4.19  -2.83
iter:  10 18:12:45 -5817.891447c -5.17  -2.97
iter:  11 18:14:14 -5817.869975c -4.97  -2.93
iter:  12 18:15:35 -5817.869356c -4.92  -3.03
iter:  13 18:16:52 -5817.856423c -4.27  -3.08
iter:  14 18:18:06 -5817.864582c -5.14  -3.29
iter:  15 18:19:20 -5817.856910c -5.22  -3.29
iter:  16 18:20:34 -5817.861676c -5.05  -3.37
iter:  17 18:21:49 -5817.855852c -5.27  -3.27
iter:  18 18:23:10 -5817.855967c -5.97  -3.64
iter:  19 18:24:57 -5817.854664c -6.06  -3.71
iter:  20 18:26:15 -5817.853562c -6.65  -3.88
iter:  21 18:27:29 -5817.853729c -6.88  -4.07c
iter:  22 18:28:42 -5817.853287c -6.96  -4.12c
iter:  23 18:29:56 -5817.853580c -6.67  -4.21c
iter:  24 18:31:27 -5817.853213c -6.94  -4.36c
iter:  25 18:32:48 -5817.853361c -7.42c -4.33c

Converged after 25 iterations.

Dipole moment: (-82.959060, 13.908353, 0.035638) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +602.456513
Potential:     -651.820994
External:        +0.000000
XC:            -5767.351703
Entropy (-ST):   -0.780955
Local:           -0.746699
--------------------------
Free energy:   -5818.243838
Extrapolated:  -5817.853361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.72955    0.84437
  0   430      0.83637    0.40136
  0   431      0.88229    0.27382
  0   432      0.94008    0.16345

  1   429      0.41366    1.89013
  1   430      0.44536    1.85217
  1   431      0.48496    1.78797
  1   432      0.71944    0.89406


Fermi level: 0.69817

No gap

Forces in eV/Ang:
  0 Cu    0.11738    0.00425   -0.27096
  1 Cu   -0.02216    0.01561    0.06370
  2 Cu   -0.00720   -0.00951    0.02289
  3 Cu   -0.57193    0.07592    0.84847
  4 Cu   -0.00425   -0.00322   -0.02311
  5 Cu    0.00674   -0.03020    0.02137
  6 Cu   -0.00114   -0.03180    0.04628
  7 Cu    0.03698   -0.00313   -0.08987
  8 Cu    0.00215    0.00266   -0.00835
  9 Cu   -0.00066   -0.00125    0.00907
 10 Cu    0.00001    0.00170    0.00726
 11 Cu   -0.00473   -0.00286   -0.03326
 12 Cu    0.00175   -0.00547   -0.01958
 13 Cu   -0.00646    0.00287    0.00822
 14 Cu    0.00808   -0.00138   -0.00646
 15 Cu    0.00120    0.00101   -0.00343
 16 Cu   -0.00329   -0.02920   -0.02253
 17 Cu   -0.02737   -0.00589   -0.00385
 18 Cu    0.00198   -0.00712    0.00008
 19 Cu    0.00769   -0.01819   -0.05035
 20 Cu   -0.08259    0.04856   -0.05184
 21 Cu   -0.00233    0.01413   -0.27536
 22 Cu    0.02550    0.00241   -0.04203
 23 Cu    0.03106   -0.00922   -0.00005
 24 Cu    0.03434   -0.01410   -0.05061
 25 Cu   -0.02183   -0.01833    0.04913
 26 Cu   -0.00958    0.00951    0.01024
 27 Cu    0.11531   -0.01161   -0.17022
 28 Cu   -0.01030    0.00345   -0.19915
 29 Cu    0.00456    0.03059    0.02307
 30 Cu    0.00049    0.03294    0.04979
 31 Cu   -0.00144    0.00230    0.04129
 32 Cu    0.00643   -0.00232   -0.00460
 33 Cu    0.00313    0.00014    0.01187
 34 Cu   -0.00139   -0.00103    0.00417
 35 Cu    0.00098    0.00293    0.02868
 36 Cu   -0.00107    0.00501   -0.00324
 37 Cu   -0.00250   -0.00244    0.00027
 38 Cu   -0.00115    0.00158    0.02650
 39 Cu    0.00024   -0.00163   -0.00516
 40 Cu   -0.00574    0.02962   -0.02221
 41 Cu    0.03541    0.00298    0.01690
 42 Cu   -0.03326    0.00348    0.11011
 43 Cu    0.00699    0.01912   -0.04324
 44 Cu   -0.08556   -0.05359   -0.06897
 45 Cu   -0.13424   -0.00742    0.17521
 46 Cu   -0.59572    0.04038   -0.95542
 47 Cu    0.03054    0.00733   -0.02270
 48 Cu    0.07827    0.04745    0.09717
 49 Cu    0.32244    0.01411    0.49759
 50 Cu   -0.02715   -0.00531    0.01615
 51 Cu   -0.00517   -0.01232    0.04021
 52 Cu    0.00101   -0.00452    0.00397
 53 Cu    0.00217   -0.00043   -0.02686
 54 Cu   -0.00249   -0.00041   -0.00921
 55 Cu   -0.00094   -0.00197   -0.04341
 56 Cu    0.01800   -0.00805    0.26473
 57 Cu   -0.00263   -0.03252   -0.04813
 58 Cu    0.03679    0.01210   -0.06313
 59 Cu    0.10453    0.00489    0.11844
 60 Cu    0.07976   -0.05471    0.08645
 61 Cu    0.02334   -0.00157    0.23211
 62 Cu    0.02346   -0.00033   -0.00596
 63 Cu   -0.00509    0.01284    0.04684
 64 Cu   -0.00117    0.00527    0.01955
 65 Cu   -0.00707    0.00239    0.00118
 66 Cu    0.00141    0.00111   -0.00756
 67 Cu    0.00445    0.00314    0.03290
 68 Cu   -0.00043    0.00318    0.05290
 69 Cu    0.00011    0.03301   -0.04761
 70 Cu    0.04096   -0.01781   -0.08245
 71 Cu    0.83696   -0.03019   -1.23253
 72 Cl   -0.14603   -0.01087    0.24498
 73 Cl   -0.18577   -0.00833   -0.21189
 74 Cl   -0.12530   -0.02392    1.16682
 75 Cl   -0.02139   -0.01131   -0.77363
 76 Cl    0.08732    0.00668   -0.42507
 77 Cl    0.07322   -0.04346    0.86611
 78 Cl   -0.06968    0.02621   -0.09454
 79 Cl    0.09540    0.00573    0.01854
 80 Cl   -0.09184    0.06636    0.10948
 81 Cl    0.03356   -0.06399    0.01489

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |    Cl      Cl    |  
 |    |                  |  
 |    |        Cu        |  
 | Cl |CCCl     Cl CuCu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu  CuCu  |  
 |    |                  |  
 |    CuCu  Cu     Cu    |  
 |  Cu|  CCu   CuCu  Cu  |  
 |    |                  |  
 |Cu  CuCu  Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |CuCuCuCulCCuCu CuCu    |  
 |    |                  |  
 |    |                  |  
 |    | Cl    Cl    Cl   |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.916484   -0.008444    9.911150    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.596401    1.837733   11.346236    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201104    1.850986   11.334795    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.221485   -0.002669   10.062209    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270381    0.002634   12.585730    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.205598    1.855771   13.933572    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585838    1.848163   13.939982    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.898741    0.003295   12.586808    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895975    0.000589   15.223495    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586391    1.851198   16.553749    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203155    1.852833   16.551263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275940    0.000296   15.215595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278954    0.000024   17.837955    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205246    1.851661   19.183864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584302    1.851918   19.178703    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894687    0.002413   17.844589    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892182    0.006294   20.457336    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580309    1.854488   21.818745    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205656    1.853855   21.824075    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279793    0.003312   20.448692    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.281510   -0.034201   23.046403    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.229830    1.844944   24.418507    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.581742    1.845795   24.403488    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.899405    0.003114   23.046133    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.905997    3.707794    9.994045    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.598090    5.560289   11.359631    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202246    5.546558   11.345710    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.285826    3.703612   10.021537    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.275651    3.697662   12.614315    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.205739    5.546882   13.934137    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585027    5.554839   13.939818    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892763    3.698090   12.575078    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892572    3.700438   15.208112    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587585    5.551012   16.551592    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203090    5.549447   16.547304    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278005    3.700986   15.223917    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278106    3.701666   17.837356    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201912    5.551256   19.168183    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585941    5.551075   19.175829    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894580    3.698991   17.840637    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892215    3.696413   20.458472    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583015    5.549165   21.799412    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.199604    5.548729   21.800885    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.280067    3.699180   20.449432    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279418    3.733194   23.058029    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.182605    5.555510   24.474972    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.509326    5.558635   24.300702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.901088    3.695557   23.056535    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820118    1.819330   11.333706    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.578376   -0.004671   10.080832    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.516044    0.001704   12.595361    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.817940    1.854181   13.942119    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819699    1.850523   16.554560    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511879    0.001248   15.215975    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510211    0.001057   17.840283    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819914    1.851270   19.167080    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.823509    1.853151   21.772113    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512361   -0.002048   20.452424    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.501047   -0.010078   23.033100    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.826703    1.845415   24.379195    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.818220    5.575557   11.346750    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.547818    3.707797    9.981736    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.517531    3.696181   12.568001    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.818284    5.548143   13.941824    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818786    5.552034   16.553402    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513294    3.700583   15.213485    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511303    3.700616   17.838458    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821596    5.551929   19.175946    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827163    5.548167   21.807917    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511824    3.704200   20.452410    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.501719    3.709167   23.045209    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.884068    5.555225   24.320866    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.957207    1.788098   26.361973    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.296580    3.651654    8.026853    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.801733    5.583944   26.269353    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.286660   -0.133671    8.139357    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.588006   -0.034471    8.129801    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.513708    5.476674   26.274947    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.877235    3.765578    8.035647    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.342118    1.790503   26.382579    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.533673    1.812329   26.356848    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.682907    3.623774    8.005181    ( 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 18:34:47 -5823.890433  -1.62
iter:   2 18:36:02 -5822.925778  -1.93  -1.93
iter:   3 18:37:16 -5820.118787  -2.49  -1.97
iter:   4 18:38:31 -5818.589712  -3.62  -2.18
iter:   5 18:39:49 -5818.675815  -3.12  -2.52
iter:   6 18:41:23 -5818.517285c -4.42  -2.40
iter:   7 18:42:44 -5818.216483  -3.21  -2.45
iter:   8 18:44:00 -5818.179475c -3.97  -2.81
iter:   9 18:45:14 -5818.217600c -4.02  -2.79
iter:  10 18:46:31 -5818.131625c -4.40  -2.73
iter:  11 18:47:52 -5818.123546c -4.25  -2.90
iter:  12 18:49:22 -5818.111506c -4.94  -3.08
iter:  13 18:50:35 -5818.106244c -4.58  -3.16
iter:  14 18:51:49 -5818.091396c -5.44  -3.17
iter:  15 18:53:06 -5818.097952c -4.93  -3.41
iter:  16 18:54:22 -5818.092397c -5.90  -3.52
iter:  17 18:56:07 -5818.094074c -5.89  -3.78
iter:  18 18:57:23 -5818.091381c -6.12  -3.56
iter:  19 18:58:56 -5818.091252c -5.88  -3.87
iter:  20 19:00:13 -5818.091380c -6.25  -3.71
iter:  21 19:01:44 -5818.091193c -7.11  -3.97
iter:  22 19:03:08 -5818.091067c -6.83  -4.10c
iter:  23 19:04:53 -5818.091284c -6.86  -4.28c
iter:  24 19:06:24 -5818.091526c -6.77  -4.16c
iter:  25 19:08:01 -5818.091280c -7.92c -4.32c

Converged after 25 iterations.

Dipole moment: (-81.893686, 13.789334, -0.011623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +592.224577
Potential:     -643.498430
External:        +0.000000
XC:            -5765.607828
Entropy (-ST):   -0.787389
Local:           -0.815905
--------------------------
Free energy:   -5818.484975
Extrapolated:  -5818.091280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.66317    0.87257
  0   430      0.77411    0.40664
  0   431      0.82032    0.27701
  0   432      0.88356    0.15740

  1   429      0.34462    1.89854
  1   430      0.38924    1.84589
  1   431      0.42610    1.78459
  1   432      0.66050    0.88573


Fermi level: 0.63755

No gap

Forces in eV/Ang:
  0 Cu   -0.01766   -0.00879   -0.33888
  1 Cu    0.01326    0.04087   -0.07034
  2 Cu   -0.01555   -0.01488   -0.04186
  3 Cu    0.25942    0.00206   -0.13305
  4 Cu    0.02498   -0.00508    0.18641
  5 Cu   -0.00118   -0.02018    0.00808
  6 Cu   -0.00493   -0.01693    0.01835
  7 Cu    0.01537   -0.00460   -0.06046
  8 Cu    0.00270    0.00228   -0.00475
  9 Cu    0.00136   -0.00289   -0.00278
 10 Cu   -0.00103   -0.00040   -0.00136
 11 Cu   -0.00309   -0.00116    0.00162
 12 Cu    0.00225   -0.00664   -0.00976
 13 Cu   -0.00718    0.00212   -0.00728
 14 Cu    0.00915   -0.00076   -0.01937
 15 Cu    0.00139   -0.00071   -0.00403
 16 Cu    0.00392   -0.02084   -0.01194
 17 Cu   -0.00880   -0.00613   -0.01334
 18 Cu   -0.00378   -0.00701   -0.05589
 19 Cu   -0.00613   -0.00095   -0.02662
 20 Cu   -0.05013    0.31452   -0.08240
 21 Cu   -0.06327    0.01001   -0.18168
 22 Cu    0.04560    0.00241   -0.02955
 23 Cu    0.03220   -0.01406    0.05621
 24 Cu    0.02243   -0.01127   -0.05245
 25 Cu    0.00711   -0.03418   -0.09145
 26 Cu   -0.02030    0.01814   -0.05134
 27 Cu    0.12110   -0.00929   -0.08924
 28 Cu    0.00281    0.00141   -0.14508
 29 Cu   -0.00244    0.01964    0.00979
 30 Cu   -0.00187    0.01701    0.02047
 31 Cu    0.00410    0.00111    0.03795
 32 Cu    0.00744   -0.00159    0.01270
 33 Cu    0.00385    0.00285    0.00311
 34 Cu   -0.00140    0.00109   -0.00107
 35 Cu    0.00110    0.00177    0.00825
 36 Cu    0.00036    0.00627    0.00413
 37 Cu   -0.00350   -0.00118   -0.00105
 38 Cu    0.00141    0.00107   -0.00431
 39 Cu    0.00129    0.00037   -0.00298
 40 Cu    0.00245    0.02012   -0.01337
 41 Cu    0.04213    0.00202   -0.20354
 42 Cu   -0.01188    0.00340    0.08249
 43 Cu   -0.00762    0.00071   -0.02311
 44 Cu   -0.03946   -0.31043   -0.08719
 45 Cu    0.00910   -0.01068    0.40381
 46 Cu    0.41465   -0.01536    0.35826
 47 Cu    0.02380    0.01992    0.04815
 48 Cu    0.04579    0.23343    0.07783
 49 Cu   -0.22109    0.00130   -0.09959
 50 Cu   -0.02779   -0.00440    0.15420
 51 Cu    0.00706    0.00229    0.02127
 52 Cu   -0.00007   -0.00548   -0.01147
 53 Cu    0.00012   -0.00018    0.00410
 54 Cu   -0.00305   -0.00352   -0.00768
 55 Cu   -0.00090   -0.00109   -0.01328
 56 Cu    0.00445   -0.00701    0.19129
 57 Cu    0.00346   -0.01496   -0.02571
 58 Cu    0.01416    0.02355    0.07981
 59 Cu    0.08221    0.00394    0.03945
 60 Cu    0.05648   -0.22003    0.05812
 61 Cu   -0.04570   -0.00715    0.14465
 62 Cu    0.00403    0.00073    0.03945
 63 Cu    0.00509   -0.00272    0.02530
 64 Cu   -0.00206    0.00614    0.00372
 65 Cu   -0.00849    0.00098    0.00859
 66 Cu   -0.00101    0.00359   -0.00344
 67 Cu    0.00296    0.00203   -0.00216
 68 Cu   -0.02986    0.00247   -0.22189
 69 Cu    0.00617    0.01395   -0.02535
 70 Cu    0.01512   -0.02940    0.06281
 71 Cu   -0.42709   -0.00301    0.34844
 72 Cl   -0.20074   -0.01317    0.12470
 73 Cl   -0.27275   -0.00343   -0.08780
 74 Cl    0.28607   -0.04071   -0.34549
 75 Cl   -0.20160    0.04300    0.15484
 76 Cl    0.13378    0.00876    0.10158
 77 Cl   -0.23046    0.00660   -0.32754
 78 Cl    0.29650    0.01980   -0.08943
 79 Cl   -0.22240    0.00618   -0.00904
 80 Cl    0.32113    0.05936    0.11261
 81 Cl   -0.18386   -0.04896    0.08424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.917897   -0.009065    9.875549    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.597048    1.841237   11.342742    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.199659    1.849647   11.332271    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.229421   -0.000734   10.070019    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272260    0.002135   12.600096    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.205681    1.853371   13.934814    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585402    1.846015   13.942715    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.900925    0.002846   12.579402    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896250    0.000844   15.222858    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586469    1.850931   16.553804    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203086    1.852841   16.551371    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275561    0.000123   15.214770    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279186   -0.000652   17.836584    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204517    1.851909   19.183579    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585232    1.851819   19.177047    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894829    0.002378   17.844128    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892409    0.003866   20.455736    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578935    1.853841   21.817548    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205390    1.853104   21.819513    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279488    0.002830   20.445168    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.275540   -0.007730   23.037827    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.224545    1.846113   24.397303    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586332    1.846065   24.399894    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.902782    0.001872   23.050400    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.909037    3.706523    9.988937    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.598247    5.557262   11.354037    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200367    5.548139   11.342089    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.298431    3.702547   10.009715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.275632    3.697874   12.597784    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.205664    5.549252   13.935568    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.584882    5.557028   13.942800    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893076    3.698249   12.579157    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893323    3.700247   15.208921    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587979    5.551243   16.552193    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202944    5.549512   16.547360    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278122    3.701209   15.225187    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278109    3.702301   17.837547    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201565    5.551093   19.168159    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586018    5.551204   19.176209    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894675    3.698982   17.840221    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892259    3.698795   20.456774    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587285    5.549411   21.783473    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.197796    5.549093   21.810507    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279624    3.699665   20.446376    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.274234    3.706929   23.048631    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.180127    5.554448   24.513687    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.529273    5.558302   24.308685    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.903780    3.697227   23.059545    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.825670    1.839166   11.342951    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.568106   -0.004219   10.083734    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513151    0.001202   12.608018    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818380    1.854109   13.944948    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819721    1.849965   16.553778    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511951    0.001222   15.215570    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509899    0.000766   17.839366    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819818    1.851126   19.165056    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.824312    1.852369   21.793846    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512585   -0.004051   20.449048    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.502981   -0.008064   23.037433    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.835864    1.845871   24.385841    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.824677    5.556614   11.354120    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.544645    3.707170    9.998940    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.518428    3.696232   12.571061    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.818567    5.548199   13.945144    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818583    5.552664   16.554271    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512440    3.700727   15.214137    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511270    3.700935   17.837925    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821956    5.552179   19.176713    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.824776    5.548455   21.791317    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512339    3.706134   20.449071    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.503837    3.706528   23.047645    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.868380    5.554257   24.322051    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.938170    1.786754   26.378305    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.270933    3.651165    8.014254    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.826690    5.580008   26.266763    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.266316   -0.130265    8.135268    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.603820   -0.033480    8.129045    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.492557    5.476106   26.267152    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.896579    3.767913    8.025597    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.328659    1.791142   26.383108    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.554297    1.818911   26.369143    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.670389    3.618017    8.011535    ( 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 19:10:22 -5818.874343  -2.51
iter:   2 19:11:44 -5820.602051  -2.79  -2.43
iter:   3 19:12:58 -5818.304842  -3.27  -2.13
iter:   4 19:14:12 -5818.268366  -4.29  -2.78
iter:   5 19:15:34 -5818.241626c -4.28  -2.85
iter:   6 19:16:47 -5818.251113c -3.86  -2.96
iter:   7 19:18:20 -5818.225285c -5.08  -2.98
iter:   8 19:19:41 -5818.211513c -4.58  -3.10
iter:   9 19:21:02 -5818.207590c -5.62  -3.30
iter:  10 19:22:19 -5818.204048c -5.62  -3.35
iter:  11 19:23:34 -5818.201973c -5.29  -3.51
iter:  12 19:24:57 -5818.202830c -6.07  -3.63
iter:  13 19:26:22 -5818.201966c -5.99  -3.60
iter:  14 19:27:54 -5818.203756c -5.96  -3.78
iter:  15 19:29:08 -5818.202635c -6.46  -3.99
iter:  16 19:30:23 -5818.202807c -6.67  -3.86
iter:  17 19:31:46 -5818.202120c -6.70  -4.12c
iter:  18 19:33:01 -5818.202436c -7.39  -4.35c
iter:  19 19:34:40 -5818.202332c -7.68c -4.37c

Converged after 19 iterations.

Dipole moment: (-82.118066, 12.810556, -0.005069) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +591.208682
Potential:     -642.798535
External:        +0.000000
XC:            -5765.431415
Entropy (-ST):   -0.788152
Local:           -0.786987
--------------------------
Free energy:   -5818.596407
Extrapolated:  -5818.202332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.66968    0.86717
  0   430      0.77827    0.41069
  0   431      0.82303    0.28351
  0   432      0.88704    0.16022

  1   429      0.35001    1.89857
  1   430      0.39775    1.84142
  1   431      0.42612    1.79473
  1   432      0.66740    0.87834


Fermi level: 0.64295

No gap

Forces in eV/Ang:
  0 Cu   -0.03323   -0.00685   -0.23477
  1 Cu    0.03213    0.00456   -0.05488
  2 Cu   -0.00954   -0.02005   -0.02924
  3 Cu    0.16955    0.00235   -0.06333
  4 Cu    0.00214   -0.00268    0.08392
  5 Cu   -0.00806   -0.00596   -0.00025
  6 Cu   -0.00049    0.00641   -0.00549
  7 Cu   -0.00898   -0.00334   -0.06323
  8 Cu    0.00142    0.00102   -0.00327
  9 Cu    0.00095   -0.00221   -0.00070
 10 Cu   -0.00031   -0.00187    0.00004
 11 Cu   -0.00283   -0.00091    0.03151
 12 Cu    0.00139   -0.00357   -0.00550
 13 Cu   -0.00271    0.00057   -0.01141
 14 Cu    0.00606   -0.00076   -0.01081
 15 Cu    0.00198   -0.00186   -0.00367
 16 Cu    0.01010   -0.00474    0.00028
 17 Cu    0.04310   -0.00364   -0.04661
 18 Cu   -0.00440   -0.00378   -0.06717
 19 Cu   -0.01011    0.02650   -0.02467
 20 Cu    0.00799    0.06798   -0.01930
 21 Cu   -0.03384    0.00297    0.07949
 22 Cu    0.06095    0.00077    0.03309
 23 Cu    0.00919   -0.02873    0.03681
 24 Cu    0.05158   -0.00691   -0.01371
 25 Cu    0.02936   -0.00104   -0.07083
 26 Cu   -0.01300    0.01958   -0.03569
 27 Cu    0.04621   -0.00702   -0.05955
 28 Cu    0.03669    0.00168   -0.02825
 29 Cu   -0.00861    0.00477    0.00127
 30 Cu    0.00176   -0.00696   -0.00687
 31 Cu    0.00665    0.00300    0.01297
 32 Cu    0.00310   -0.00054    0.01267
 33 Cu    0.00284    0.00227    0.00291
 34 Cu   -0.00133    0.00232    0.00196
 35 Cu    0.00321    0.00141   -0.01840
 36 Cu    0.00068    0.00361    0.00031
 37 Cu   -0.00137   -0.00045    0.00503
 38 Cu   -0.00060    0.00064   -0.03379
 39 Cu    0.00098    0.00194   -0.00127
 40 Cu    0.00966    0.00345   -0.00029
 41 Cu   -0.02680    0.00520   -0.04042
 42 Cu    0.01267    0.00174    0.07096
 43 Cu   -0.01130   -0.02824   -0.02251
 44 Cu    0.01304   -0.06987   -0.02680
 45 Cu    0.03761   -0.00830    0.25882
 46 Cu    0.10859   -0.00371   -0.00696
 47 Cu    0.00476    0.03075    0.02909
 48 Cu    0.01211    0.07552    0.03312
 49 Cu   -0.08487    0.00371    0.03580
 50 Cu    0.02331   -0.00391    0.04759
 51 Cu    0.01014    0.02253    0.02362
 52 Cu   -0.00045   -0.00221   -0.00319
 53 Cu    0.00138   -0.00040    0.02965
 54 Cu   -0.00275   -0.00235   -0.00439
 55 Cu   -0.00223   -0.00130    0.02585
 56 Cu   -0.04148   -0.00364    0.02640
 57 Cu    0.00027    0.00979    0.00504
 58 Cu   -0.00585   -0.01031    0.07167
 59 Cu    0.00068    0.00416    0.05819
 60 Cu    0.01830   -0.06842    0.01615
 61 Cu   -0.03539   -0.00731   -0.08485
 62 Cu   -0.03484    0.00375    0.07461
 63 Cu    0.00849   -0.02286    0.02337
 64 Cu   -0.00121    0.00255    0.00381
 65 Cu   -0.00630    0.00064    0.00997
 66 Cu   -0.00106    0.00276   -0.00192
 67 Cu    0.00263    0.00144   -0.03491
 68 Cu    0.01333    0.00272   -0.08106
 69 Cu    0.00190   -0.01137    0.00474
 70 Cu   -0.00556    0.00605    0.05848
 71 Cu   -0.19159   -0.00376    0.10858
 72 Cl    0.02184   -0.00921   -0.01147
 73 Cl    0.00475    0.00596    0.01961
 74 Cl    0.17293   -0.03331   -0.19118
 75 Cl   -0.14802    0.03729    0.12061
 76 Cl    0.06932    0.00607    0.01810
 77 Cl   -0.09258   -0.00054   -0.07583
 78 Cl   -0.02104    0.01715   -0.02416
 79 Cl   -0.10746    0.00483    0.01628
 80 Cl    0.00390    0.05351    0.01098
 81 Cl   -0.12783   -0.05080    0.00938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.916182   -0.010154    9.821438    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.601720    1.842519   11.337208    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.197720    1.846354   11.328791    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.244407    0.001733   10.077807    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272799    0.001517   12.614787    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204726    1.851083   13.935788    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585169    1.845647   13.944043    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.901161    0.002165   12.565221    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896587    0.001139   15.221885    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586568    1.850505   16.554097    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203061    1.852612   16.551688    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.274903   -0.000154   15.217974    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279505   -0.001490   17.834677    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203810    1.852139   19.182320    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586525    1.851637   19.175092    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895184    0.002120   17.843260    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893837    0.001776   20.454603    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584263    1.852986   21.810191    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204706    1.852166   21.808404    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278126    0.006266   20.439057    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.273567    0.009189   23.029868    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.218263    1.847210   24.398096    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.597508    1.846337   24.402780    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.905738   -0.002593   23.056053    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.919060    3.704808    9.985158    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.602405    5.556544   11.345192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197779    5.551366   11.337016    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.310894    3.700903    9.991083    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.280758    3.698289   12.585189    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204526    5.551376   13.936874    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585097    5.557373   13.944054    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894136    3.698819   12.583130    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894094    3.700042   15.210568    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588584    5.551627   16.553218    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202684    5.549846   16.547866    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278653    3.701565   15.223225    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278182    3.703124   17.837389    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201215    5.550908   19.169043    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585890    5.551380   19.172225    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894812    3.699221   17.839673    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893505    3.700697   20.455567    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585226    5.550337   21.774563    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.198291    5.549531   21.826622    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278039    3.695997   20.440904    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.273107    3.689657   23.038882    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.181976    5.552744   24.570710    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.537620    5.558476   24.292093    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.905932    3.702043   23.063047    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.830514    1.855482   11.354018    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.560792   -0.003201   10.099186    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.515256    0.000332   12.617759    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819836    1.857216   13.950436    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819696    1.849383   16.553350    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512254    0.001143   15.218933    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509348    0.000351   17.838083    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819445    1.850831   19.167596    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818879    1.851402   21.808568    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512641   -0.003899   20.447448    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.503158   -0.009401   23.045817    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.840532    1.846704   24.402635    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.830690    5.541330   11.361929    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.539404    3.705885    9.995677    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.514116    3.696788   12.582662    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819744    5.545072   13.950896    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818311    5.553333   16.555770    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511150    3.700933   15.215587    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511180    3.701447   17.837139    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822575    5.552556   19.172973    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826289    5.549031   21.777007    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512783    3.705749   20.447439    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.504208    3.706928   23.053010    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.852906    5.552762   24.316420    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.935571    1.784772   26.387267    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.263710    3.651700    8.007982    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.867103    5.573332   26.257823    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.230092   -0.123662    8.139136    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.627080   -0.031888    8.124538    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.465287    5.474754   26.268810    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.889657    3.771820    8.017026    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.315991    1.792166   26.387336    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.550868    1.830486   26.376435    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.652207    3.607000    8.013112    ( 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 19:36:53 -5818.639093  -2.55
iter:   2 19:38:07 -5818.828423  -3.13  -2.54
iter:   3 19:39:30 -5818.318805  -3.95  -2.46
iter:   4 19:40:44 -5818.294773  -4.61  -2.85
iter:   5 19:42:16 -5818.290605c -4.22  -2.94
iter:   6 19:43:40 -5818.312721c -4.21  -3.00
iter:   7 19:44:57 -5818.274528c -4.60  -2.98
iter:   8 19:46:12 -5818.259785c -5.01  -3.27
iter:   9 19:47:28 -5818.255652c -5.08  -3.51
iter:  10 19:48:43 -5818.263472c -5.39  -3.58
iter:  11 19:50:00 -5818.258761c -5.94  -3.62
iter:  12 19:51:33 -5818.257848c -5.97  -3.97
iter:  13 19:52:55 -5818.257537c -6.75  -3.90
iter:  14 19:54:10 -5818.257871c -6.35  -3.96
iter:  15 19:55:25 -5818.257486c -6.82  -4.13c
iter:  16 19:56:44 -5818.257822c -6.68  -4.39c
iter:  17 19:57:59 -5818.257609c -7.09  -4.48c
iter:  18 19:59:29 -5818.257775c -7.00  -4.63c
iter:  19 20:00:55 -5818.257690c -7.93c -4.56c

Converged after 19 iterations.

Dipole moment: (-82.735051, 11.924700, -0.003344) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +591.609982
Potential:     -643.193284
External:        +0.000000
XC:            -5765.494492
Entropy (-ST):   -0.787448
Local:           -0.786172
--------------------------
Free energy:   -5818.651414
Extrapolated:  -5818.257690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68573    0.85517
  0   430      0.79065    0.41471
  0   431      0.83338    0.29152
  0   432      0.90277    0.15711

  1   429      0.36320    1.89896
  1   430      0.41388    1.83769
  1   431      0.43879    1.79646
  1   432      0.68422    0.86254


Fermi level: 0.65656

No gap

Forces in eV/Ang:
  0 Cu    0.00252   -0.00370   -0.10561
  1 Cu    0.03003   -0.01160   -0.03729
  2 Cu    0.00617   -0.01147   -0.01171
  3 Cu   -0.00164    0.01075    0.14392
  4 Cu   -0.00202   -0.00111   -0.00600
  5 Cu   -0.01191   -0.00687   -0.00829
  6 Cu    0.00851    0.01139   -0.02475
  7 Cu   -0.01472   -0.00199   -0.04412
  8 Cu   -0.00295   -0.00104   -0.01240
  9 Cu   -0.00029    0.00269   -0.00302
 10 Cu   -0.00060   -0.00112    0.00140
 11 Cu    0.00222   -0.00150    0.03681
 12 Cu   -0.00161    0.00908    0.00163
 13 Cu    0.00227   -0.00143   -0.01800
 14 Cu    0.00639   -0.00110   -0.01472
 15 Cu    0.00264   -0.00052   -0.00160
 16 Cu    0.00852   -0.00997    0.00911
 17 Cu    0.04846   -0.00258   -0.02850
 18 Cu   -0.00226   -0.00174    0.00322
 19 Cu   -0.00390    0.02433   -0.00967
 20 Cu    0.02094   -0.04001    0.01694
 21 Cu    0.00266    0.00184    0.06918
 22 Cu    0.02092   -0.00014    0.04589
 23 Cu    0.01051   -0.01260    0.01600
 24 Cu    0.02651   -0.00442   -0.01573
 25 Cu    0.02917    0.01218   -0.04675
 26 Cu    0.00534    0.00964   -0.01680
 27 Cu   -0.01430   -0.00447   -0.00373
 28 Cu    0.04680    0.00331    0.03428
 29 Cu   -0.01173    0.00574   -0.00671
 30 Cu    0.00868   -0.01200   -0.02722
 31 Cu    0.00667    0.00322   -0.01041
 32 Cu   -0.00188    0.00081    0.00722
 33 Cu    0.00065   -0.00230   -0.00973
 34 Cu   -0.00151    0.00153    0.00411
 35 Cu    0.00883    0.00147   -0.01351
 36 Cu   -0.00173   -0.00894   -0.01128
 37 Cu    0.00406    0.00075    0.01820
 38 Cu   -0.00085    0.00031   -0.02337
 39 Cu    0.00201    0.00078    0.00134
 40 Cu    0.00831    0.00952    0.01063
 41 Cu   -0.03845    0.00388   -0.00927
 42 Cu    0.02069    0.00015    0.04198
 43 Cu   -0.00388   -0.02518   -0.00935
 44 Cu    0.02367    0.03884    0.00985
 45 Cu   -0.00315   -0.00733    0.11454
 46 Cu    0.02176   -0.00504   -0.02823
 47 Cu    0.00794    0.01292    0.01164
 48 Cu   -0.00505   -0.01704   -0.00864
 49 Cu   -0.01438    0.00378    0.03607
 50 Cu    0.03677   -0.00311    0.00599
 51 Cu    0.00642    0.01995    0.01768
 52 Cu    0.00104    0.00805    0.01569
 53 Cu    0.00112   -0.00098    0.02638
 54 Cu   -0.00036    0.00365    0.01008
 55 Cu   -0.00781   -0.00145    0.01875
 56 Cu   -0.04711   -0.00210   -0.04813
 57 Cu   -0.00511    0.00603    0.02627
 58 Cu   -0.01871   -0.00520    0.05277
 59 Cu   -0.02359    0.00396    0.01767
 60 Cu   -0.00421    0.01639   -0.02064
 61 Cu    0.00721   -0.00511   -0.06417
 62 Cu   -0.03926    0.00607    0.02589
 63 Cu    0.00634   -0.02016    0.01431
 64 Cu    0.00106   -0.00783   -0.00066
 65 Cu   -0.00652    0.00050    0.02172
 66 Cu    0.00027   -0.00333    0.00442
 67 Cu   -0.00283    0.00070   -0.03524
 68 Cu    0.02002    0.00147    0.00902
 69 Cu   -0.00467   -0.00714    0.02493
 70 Cu   -0.01950    0.00282    0.04463
 71 Cu    0.02323   -0.00436   -0.16158
 72 Cl    0.00319   -0.00954   -0.03584
 73 Cl   -0.00021    0.00727    0.02044
 74 Cl    0.03905   -0.01939    0.11326
 75 Cl   -0.04941    0.01494   -0.10843
 76 Cl    0.04728    0.00363   -0.00995
 77 Cl   -0.04369   -0.00117   -0.00699
 78 Cl   -0.08471    0.02244   -0.02052
 79 Cl   -0.00119    0.00370    0.01406
 80 Cl   -0.05724    0.04485    0.00198
 81 Cl   -0.01473   -0.04749   -0.03109

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.916947   -0.011310    9.768088    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.608339    1.841665   11.331023    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.197383    1.843094   11.326093    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.250703    0.005106   10.103610    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.273065    0.000926   12.622985    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202746    1.848207   13.935679    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586135    1.846315   13.942456    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.900139    0.001453   12.549553    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896399    0.001216   15.219343    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586541    1.850633   16.554024    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202980    1.852380   16.552200    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.274781   -0.000582   15.223656    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279490   -0.000770   17.833325    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203632    1.852134   19.179505    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.588252    1.851356   19.171896    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895755    0.001943   17.842398    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895641   -0.001466   20.454610    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592790    1.852034   21.802565    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204021    1.851255   21.802920    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276989    0.011006   20.433455    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.273976    0.017000   23.024470    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.215034    1.848357   24.402222    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.606653    1.846541   24.409672    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.909594   -0.006371   23.060969    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.928669    3.702977    9.980010    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.608567    5.557823   11.335528    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196946    5.554354   11.332478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.317700    3.699163    9.973676    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.289443    3.699042   12.579901    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202429    5.554031   13.937209    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586366    5.556651   13.942163    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895642    3.699604   12.584797    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894365    3.699983   15.212145    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589062    5.551505   16.552642    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202317    5.550209   16.548797    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.280180    3.702025   15.220747    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277953    3.702402   17.835561    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201541    5.550856   19.172148    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585694    5.551554   19.167803    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895149    3.699406   17.839356    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895125    3.703791   20.455764    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580253    5.551385   21.765988    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.200603    5.549862   21.843181    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276776    3.691047   20.435828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.274435    3.681565   23.031307    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.181007    5.550612   24.628313    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.547650    5.557813   24.283138    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.908935    3.706109   23.065791    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.833555    1.864475   11.362117    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.555215   -0.002001   10.112411    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.520452   -0.000689   12.625288    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821420    1.861360   13.956605    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819860    1.850104   16.555369    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512601    0.000955   15.223529    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508963    0.000637   17.838506    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818145    1.850429   19.170781    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.810306    1.850395   21.813994    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512009   -0.003749   20.448946    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.500928   -0.010806   23.055794    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.841912    1.847688   24.421130    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.834584    5.532801   11.366349    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.538078    3.704435    9.990489    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.507176    3.697894   12.591949    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821164    5.540912   13.956902    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818275    5.552706   16.556914    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.509425    3.701165   15.219265    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511221    3.701271   17.837062    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822587    5.552928   19.167268    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.829294    5.549606   21.768750    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512480    3.705333   20.448738    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.502020    3.707394   23.059772    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.846993    5.551101   24.292080    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.931588    1.782118   26.392546    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.255699    3.652758    8.002534    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.906301    5.566248   26.267555    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.193753   -0.117336    8.125358    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.654840   -0.030127    8.121487    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.433394    5.473582   26.265119    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.873992    3.777533    8.008271    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.309397    1.793373   26.391499    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.541469    1.844447   26.382149    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.640721    3.593152    8.010028    ( 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 20:02:56 -5818.575099  -2.65
iter:   2 20:04:09 -5818.483084  -3.21  -2.58
iter:   3 20:05:23 -5818.295662c -4.34  -2.58
iter:   4 20:06:37 -5818.309334c -4.49  -3.02
iter:   5 20:07:50 -5818.303276c -4.76  -3.02
iter:   6 20:09:18 -5818.293535c -4.49  -3.08
iter:   7 20:10:33 -5818.288665c -5.24  -3.31
iter:   8 20:12:05 -5818.281361c -5.24  -3.45
iter:   9 20:13:44 -5818.281853c -6.33  -3.59
iter:  10 20:15:10 -5818.280159c -5.65  -3.74
iter:  11 20:16:25 -5818.282149c -6.20  -3.90
iter:  12 20:17:47 -5818.281739c -6.71  -3.99
iter:  13 20:19:01 -5818.281227c -6.68  -4.05c
iter:  14 20:20:46 -5818.281186c -6.20  -4.10c
iter:  15 20:22:04 -5818.281122c -7.18  -4.21c
iter:  16 20:23:23 -5818.281127c -7.18  -4.40c
iter:  17 20:24:38 -5818.280961c -7.56c -4.60c

Converged after 17 iterations.

Dipole moment: (-83.235816, 11.202359, 0.008464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +591.016973
Potential:     -642.746417
External:        +0.000000
XC:            -5765.357973
Entropy (-ST):   -0.787866
Local:           -0.799611
--------------------------
Free energy:   -5818.674894
Extrapolated:  -5818.280961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.69092    0.85350
  0   430      0.79460    0.41768
  0   431      0.83463    0.30061
  0   432      0.90914    0.15493

  1   429      0.36569    1.90120
  1   430      0.42009    1.83566
  1   431      0.44361    1.79651
  1   432      0.69135    0.85142


Fermi level: 0.66141

No gap

Forces in eV/Ang:
  0 Cu   -0.02394   -0.00430   -0.03205
  1 Cu    0.01839    0.00521   -0.03427
  2 Cu    0.02015    0.00090   -0.01064
  3 Cu    0.03201   -0.00343   -0.01766
  4 Cu    0.00287   -0.00042   -0.00244
  5 Cu   -0.00489   -0.00706   -0.01067
  6 Cu    0.00910    0.00105   -0.02883
  7 Cu   -0.00475   -0.00140   -0.01298
  8 Cu   -0.00759   -0.00112   -0.01659
  9 Cu    0.00364    0.00337   -0.01281
 10 Cu   -0.00330   -0.00269   -0.00437
 11 Cu    0.00555    0.00082    0.01251
 12 Cu   -0.00162    0.01089    0.00561
 13 Cu    0.00086   -0.00101   -0.00627
 14 Cu    0.00982    0.00065   -0.01271
 15 Cu    0.00148   -0.00352   -0.00399
 16 Cu    0.00525   -0.00900    0.00959
 17 Cu    0.01702   -0.00134    0.01254
 18 Cu   -0.00163   -0.00007    0.04772
 19 Cu    0.00112    0.01090    0.00463
 20 Cu    0.03151   -0.04837    0.03458
 21 Cu    0.02241    0.00132    0.04226
 22 Cu   -0.02381    0.00021    0.01040
 23 Cu    0.00013    0.00125    0.01194
 24 Cu   -0.01174   -0.00130   -0.00839
 25 Cu    0.01769   -0.00299   -0.04010
 26 Cu    0.02018   -0.00146   -0.01522
 27 Cu   -0.04673   -0.00193    0.04687
 28 Cu    0.02141    0.00314    0.03644
 29 Cu   -0.00471    0.00694   -0.00973
 30 Cu    0.00863   -0.00117   -0.03362
 31 Cu    0.00822    0.00222   -0.03555
 32 Cu   -0.00065    0.00037   -0.00090
 33 Cu    0.00009   -0.00290   -0.01668
 34 Cu   -0.00214    0.00283    0.00563
 35 Cu    0.01070   -0.00129   -0.00093
 36 Cu    0.00075   -0.01098   -0.01359
 37 Cu    0.00779    0.00029    0.01885
 38 Cu   -0.00552   -0.00139   -0.01538
 39 Cu    0.00269    0.00365    0.00253
 40 Cu    0.00525    0.00856    0.01112
 41 Cu   -0.01660    0.00220    0.02027
 42 Cu    0.01738   -0.00045    0.01025
 43 Cu    0.00174   -0.01128   -0.00115
 44 Cu    0.03107    0.04637    0.02849
 45 Cu    0.03681   -0.00495    0.01199
 46 Cu   -0.07375    0.00013   -0.14728
 47 Cu    0.00022   -0.00358    0.01071
 48 Cu   -0.01993   -0.02713   -0.02312
 49 Cu    0.02358    0.00302    0.03358
 50 Cu    0.02518   -0.00186   -0.00879
 51 Cu    0.00078    0.00770    0.00342
 52 Cu   -0.00023    0.01010    0.01820
 53 Cu    0.00307    0.00045    0.01480
 54 Cu    0.00084    0.00254    0.01655
 55 Cu   -0.01061    0.00115    0.00167
 56 Cu   -0.01437   -0.00044   -0.04503
 57 Cu   -0.00683   -0.00492    0.03457
 58 Cu   -0.01547    0.01235    0.04004
 59 Cu   -0.02301    0.00395   -0.05330
 60 Cu   -0.02007    0.02613   -0.03134
 61 Cu    0.03034   -0.00360   -0.03215
 62 Cu   -0.00822    0.00421   -0.02034
 63 Cu    0.00150   -0.00730   -0.00577
 64 Cu    0.00204   -0.01010   -0.00402
 65 Cu   -0.00856   -0.00125    0.01777
 66 Cu   -0.00291   -0.00267    0.01341
 67 Cu   -0.00226   -0.00204   -0.01180
 68 Cu    0.00326   -0.00003    0.00913
 69 Cu   -0.00706    0.00391    0.03046
 70 Cu   -0.01683   -0.01341    0.03721
 71 Cu    0.01986   -0.00108   -0.04936
 72 Cl   -0.01610   -0.01238   -0.02861
 73 Cl   -0.01428    0.00898    0.01816
 74 Cl    0.00730   -0.00882    0.03867
 75 Cl   -0.03604    0.01212    0.02343
 76 Cl   -0.00120    0.00177   -0.03692
 77 Cl    0.04915   -0.00615    0.14868
 78 Cl   -0.04476    0.02272   -0.00494
 79 Cl    0.02060    0.00226    0.01696
 80 Cl   -0.03822    0.03588    0.01054
 81 Cl    0.00596   -0.03888   -0.02833

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914329   -0.012178    9.747401    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.612324    1.842245   11.325074    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.199474    1.842227   11.323923    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.258341    0.005594   10.106835    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.273665    0.000681   12.626258    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201651    1.846469   13.934506    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.587394    1.846484   13.938912    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.899456    0.001071   12.543430    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895507    0.001126   15.216726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586949    1.851035   16.552540    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202579    1.852016   16.551839    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275360   -0.000617   15.226571    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279314    0.000625   17.833516    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203637    1.852032   19.177988    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589891    1.851345   19.169452    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896087    0.001500   17.841684    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896735   -0.003539   20.455598    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596894    1.851581   21.801866    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203626    1.850949   21.806520    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276775    0.013485   20.432290    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277295    0.016080   23.026131    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.216358    1.848890   24.406734    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.606597    1.846636   24.412609    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.910913   -0.007290   23.063990    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.929986    3.702252    9.977177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.612303    5.557659   11.327830    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198878    5.555111   11.329223    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.315018    3.698413    9.972876    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.294196    3.699611   12.581717    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201314    5.555693   13.936274    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587671    5.556456   13.938015    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897005    3.700072   12.581532    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894412    3.699998   15.212536    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589225    5.551157   16.550606    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201968    5.550630   16.549673    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.281814    3.702019   15.220040    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277972    3.700994   17.833539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202490    5.550868   19.175128    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585032    5.551454   19.164915    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895554    3.699863   17.839529    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896158    3.705773   20.456968    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.577410    5.551923   21.764252    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203084    5.549923   21.849344    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276587    3.688471   20.434181    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278041    3.682234   23.031665    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.184967    5.549396   24.648778    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.546170    5.557461   24.268692    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.909972    3.706894   23.068032    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.832410    1.865541   11.362331    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.554432   -0.001337   10.118314    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524452   -0.001207   12.627490    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821981    1.863348   13.958801    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819882    1.851413   16.557907    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513039    0.000952   15.226420    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508937    0.000987   17.840444    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.816584    1.850440   19.171712    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.806453    1.850020   21.811522    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511095   -0.004398   20.453049    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.498623   -0.009650   23.063493    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.840260    1.848399   24.421422    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.833730    5.531843   11.364504    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.540958    3.703590    9.986662    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.504440    3.698672   12.592333    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821751    5.538963   13.958052    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818484    5.551427   16.556795    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.507933    3.701096   15.222333    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510903    3.700935   17.838527    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822347    5.552815   19.164439    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.830215    5.549773   21.765839    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511648    3.705791   20.452327    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.499573    3.705829   23.066155    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.843418    5.550536   24.284171    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.927179    1.779906   26.391707    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.249839    3.654023    8.002358    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.920396    5.563011   26.270411    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.177964   -0.113902    8.126133    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.663523   -0.029378    8.117884    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.428040    5.472688   26.276734    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.867410    3.781763    8.005071    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.307680    1.794006   26.394110    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.537760    1.852713   26.385237    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.636645    3.584692    8.006764    ( 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 20:26:57 -5818.302781  -3.37
iter:   2 20:28:13 -5818.301714  -4.63  -3.19
iter:   3 20:29:28 -5818.299643c -5.08  -3.21
iter:   4 20:30:41 -5818.300231c -4.91  -3.27
iter:   5 20:32:09 -5818.296537c -4.91  -3.23
iter:   6 20:33:23 -5818.290827c -5.42  -3.49
iter:   7 20:34:57 -5818.287381c -5.74  -3.63
iter:   8 20:36:20 -5818.287701c -5.98  -3.85
iter:   9 20:37:39 -5818.289089c -6.22  -4.02c
iter:  10 20:39:06 -5818.288831c -6.26  -4.02c
iter:  11 20:40:33 -5818.288311c -6.81  -4.15c
iter:  12 20:41:47 -5818.288277c -7.20  -4.18c
iter:  13 20:43:00 -5818.288066c -7.32  -4.44c
iter:  14 20:44:28 -5818.288188c -7.80c -4.65c

Converged after 14 iterations.

Dipole moment: (-83.619142, 10.939006, -0.001519) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +590.402011
Potential:     -642.268226
External:        +0.000000
XC:            -5765.216864
Entropy (-ST):   -0.788399
Local:           -0.810910
--------------------------
Free energy:   -5818.682388
Extrapolated:  -5818.288188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68959    0.85714
  0   430      0.79524    0.41363
  0   431      0.83288    0.30359
  0   432      0.90745    0.15651

  1   429      0.36556    1.90078
  1   430      0.41912    1.83623
  1   431      0.44305    1.79647
  1   432      0.69047    0.85285


Fermi level: 0.66082

No gap

Forces in eV/Ang:
  0 Cu    0.00731   -0.00265    0.01473
  1 Cu    0.00129    0.00554   -0.01409
  2 Cu    0.01327    0.00348   -0.00385
  3 Cu   -0.03328    0.00007    0.04661
  4 Cu    0.00696    0.00066   -0.02346
  5 Cu    0.00275   -0.00230   -0.01033
  6 Cu    0.00685   -0.00258   -0.02149
  7 Cu    0.00607   -0.00038   -0.00564
  8 Cu   -0.00416   -0.00135   -0.01220
  9 Cu    0.00494    0.00002   -0.01341
 10 Cu   -0.00308   -0.00418   -0.00293
 11 Cu    0.00224    0.00247   -0.00261
 12 Cu   -0.00037    0.00518    0.00240
 13 Cu   -0.00069   -0.00116    0.01363
 14 Cu    0.00718    0.00116   -0.00188
 15 Cu   -0.00017   -0.00497   -0.00448
 16 Cu    0.00115   -0.00273    0.00900
 17 Cu   -0.00579   -0.00039    0.02029
 18 Cu   -0.00301    0.00009    0.03553
 19 Cu    0.00401    0.00230    0.00944
 20 Cu    0.00215   -0.01654    0.01257
 21 Cu    0.01032    0.00049    0.03345
 22 Cu   -0.03261    0.00101   -0.00751
 23 Cu    0.00152    0.00539    0.00499
 24 Cu   -0.02209    0.00006   -0.00590
 25 Cu    0.00175   -0.00465   -0.01686
 26 Cu    0.01288   -0.00278   -0.00792
 27 Cu   -0.03637   -0.00142    0.03923
 28 Cu   -0.00342    0.00150    0.01388
 29 Cu    0.00281    0.00258   -0.00832
 30 Cu    0.00626    0.00276   -0.02434
 31 Cu    0.00998    0.00118   -0.02836
 32 Cu    0.00150    0.00093   -0.01206
 33 Cu   -0.00055   -0.00003   -0.01297
 34 Cu   -0.00074    0.00399    0.00655
 35 Cu    0.00583   -0.00258    0.00134
 36 Cu    0.00280   -0.00532   -0.00544
 37 Cu    0.00369    0.00063    0.01241
 38 Cu   -0.00455   -0.00165   -0.00378
 39 Cu    0.00198    0.00490    0.00134
 40 Cu    0.00116    0.00232    0.01074
 41 Cu    0.00763   -0.00003   -0.00673
 42 Cu    0.00549   -0.00048    0.00431
 43 Cu    0.00480   -0.00242    0.00262
 44 Cu    0.00236    0.01662    0.00803
 45 Cu   -0.00677   -0.00457   -0.00872
 46 Cu    0.01598   -0.00793    0.08148
 47 Cu    0.00099   -0.00677    0.00485
 48 Cu    0.00040   -0.02618   -0.01070
 49 Cu    0.02355    0.00231   -0.01752
 50 Cu    0.00584   -0.00067   -0.00666
 51 Cu   -0.00258    0.00316   -0.00065
 52 Cu   -0.00165    0.00446    0.00880
 53 Cu    0.00318    0.00113    0.00494
 54 Cu    0.00096   -0.00132    0.01423
 55 Cu   -0.00689    0.00221   -0.00096
 56 Cu    0.01505    0.00025   -0.01578
 57 Cu   -0.00566   -0.00433    0.02636
 58 Cu    0.00215    0.00663    0.01386
 59 Cu   -0.00850    0.00240   -0.04845
 60 Cu   -0.00044    0.02440   -0.01603
 61 Cu    0.01647   -0.00342   -0.01544
 62 Cu    0.01215    0.00095   -0.02292
 63 Cu   -0.00165   -0.00288   -0.00965
 64 Cu    0.00138   -0.00482   -0.00008
 65 Cu   -0.00514   -0.00122    0.00228
 66 Cu   -0.00444    0.00102    0.01582
 67 Cu    0.00101   -0.00290    0.00395
 68 Cu   -0.00641   -0.00106    0.01761
 69 Cu   -0.00612    0.00343    0.02374
 70 Cu    0.00147   -0.00662    0.01254
 71 Cu    0.02723   -0.00007   -0.01460
 72 Cl   -0.00172   -0.01389   -0.00726
 73 Cl   -0.00759    0.00895   -0.00061
 74 Cl    0.01544    0.00068    0.04031
 75 Cl   -0.00446   -0.00133   -0.07699
 76 Cl    0.00082    0.00240   -0.01290
 77 Cl   -0.00855    0.00164   -0.05504
 78 Cl   -0.02010    0.02571   -0.01061
 79 Cl   -0.00355    0.00083    0.01397
 80 Cl   -0.02427    0.02824    0.01860
 81 Cl   -0.01463   -0.03235   -0.02447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.913660   -0.012778    9.743292    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.613834    1.843132   11.321145    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201747    1.842334   11.322602    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.258666    0.005529   10.110543    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.274639    0.000683   12.624965    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201584    1.845706   13.932901    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588574    1.846292   13.935185    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.899814    0.000907   12.541159    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894711    0.000943   15.214518    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587659    1.851183   16.550478    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202084    1.851424   16.551325    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275837   -0.000338   15.227302    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279209    0.001685   17.833942    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203566    1.851868   19.178941    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591242    1.851483   19.168413    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896175    0.000786   17.840960    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897244   -0.004451   20.456995    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597629    1.851406   21.804007    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203165    1.850885   21.811804    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277131    0.014584   20.433125    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.279016    0.013545   23.028581    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.218198    1.849080   24.412778    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.602632    1.846765   24.412922    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911347   -0.007020   23.065650    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.927645    3.702063    9.975575    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.613780    5.557032   11.323056    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201060    5.555053   11.327123    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.309617    3.698052    9.977246    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.295385    3.699957   12.584429    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201252    5.556464   13.934956    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.588796    5.556657   13.933744    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898566    3.700349   12.577080    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894587    3.700106   15.211381    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589211    5.551031   16.548421    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201763    5.551218   16.550670    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.283020    3.701712   15.219946    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278301    3.699915   17.832265    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203250    5.550942   19.177482    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584279    5.551225   19.163401    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895918    3.700574   17.839770    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896656    3.706606   20.458621    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.577199    5.552096   21.763354    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204633    5.549880   21.851435    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277041    3.687323   20.434056    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279863    3.684683   23.033209    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.186338    5.548521   24.653414    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.547029    5.556500   24.271820    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.910275    3.706407   23.069483    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.831749    1.862838   11.360734    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.556606   -0.000886   10.118261    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.526526   -0.001436   12.627328    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821886    1.864348   13.959286    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819699    1.852369   16.559724    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513543    0.001084   15.228016    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509045    0.000956   17.842728    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.815284    1.850707   19.171943    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.806831    1.849955   21.808234    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510161   -0.005056   20.457540    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.497994   -0.008453   23.067939    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.838432    1.848878   24.416004    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.833069    5.534410   11.361665    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.543899    3.702944    9.982981    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.504894    3.699037   12.589821    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821769    5.538009   13.957147    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818716    5.550439   16.556653    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.506858    3.700920   15.223641    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510282    3.700933   17.840834    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822368    5.552435   19.163864    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.829794    5.549699   21.766707    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510680    3.706283   20.456336    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.498806    3.704516   23.070088    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.843968    5.550413   24.282143    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.925821    1.777655   26.389869    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.247466    3.655474    8.002958    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.925050    5.562060   26.273530    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.173348   -0.112866    8.120307    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.664885   -0.028935    8.115230    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.427794    5.472612   26.275579    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.864238    3.785885    8.003683    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.305454    1.794301   26.396043    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.535234    1.858405   26.387466    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.632785    3.578532    8.003336    ( 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 20:46:51 -5818.362886  -3.67
iter:   2 20:48:26 -5818.473707  -3.60  -2.80
iter:   3 20:49:45 -5818.333120c -4.14  -2.76
iter:   4 20:50:58 -5818.303032c -5.50  -3.06
iter:   5 20:52:10 -5818.300355c -5.85  -3.40
iter:   6 20:53:25 -5818.290236c -5.01  -3.52
iter:   7 20:54:38 -5818.293141c -6.23  -3.67
iter:   8 20:55:50 -5818.291446c -5.98  -3.70
iter:   9 20:57:03 -5818.291886c -6.85  -3.99
iter:  10 20:58:16 -5818.292382c -6.72  -3.94
iter:  11 20:59:29 -5818.291944c -7.41c -4.22c

Converged after 11 iterations.

Dipole moment: (-83.749031, 10.893300, 0.003134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +590.118529
Potential:     -642.074823
External:        +0.000000
XC:            -5765.111441
Entropy (-ST):   -0.788939
Local:           -0.829739
--------------------------
Free energy:   -5818.686413
Extrapolated:  -5818.291944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68640    0.86339
  0   430      0.79474    0.40902
  0   431      0.83122    0.30292
  0   432      0.90387    0.15892

  1   429      0.36372    1.90070
  1   430      0.41671    1.83697
  1   431      0.44108    1.79656
  1   432      0.68754    0.85780


Fermi level: 0.65890

No gap

Forces in eV/Ang:
  0 Cu    0.00276   -0.00110    0.00050
  1 Cu   -0.00200    0.00310   -0.00238
  2 Cu   -0.00382    0.00202   -0.00248
  3 Cu    0.00267   -0.00132   -0.03289
  4 Cu    0.00775    0.00071   -0.00225
  5 Cu    0.00746    0.00323   -0.00311
  6 Cu    0.00134   -0.00090   -0.00421
  7 Cu    0.00704    0.00010   -0.00269
  8 Cu    0.00295   -0.00165   -0.00569
  9 Cu    0.00286   -0.00263   -0.00425
 10 Cu    0.00119   -0.00119    0.00285
 11 Cu   -0.00360    0.00023   -0.01450
 12 Cu    0.00131   -0.00217   -0.00140
 13 Cu   -0.00130   -0.00166    0.01872
 14 Cu   -0.00123   -0.00116    0.00875
 15 Cu   -0.00207   -0.00067    0.00111
 16 Cu   -0.00473    0.00434    0.00319
 17 Cu   -0.01315   -0.00053    0.00167
 18 Cu    0.00178   -0.00121    0.00206
 19 Cu    0.00380   -0.00371    0.00227
 20 Cu   -0.00923    0.00211   -0.00831
 21 Cu   -0.00907    0.00001    0.00216
 22 Cu   -0.01266    0.00012   -0.00368
 23 Cu   -0.00306    0.00079    0.00127
 24 Cu   -0.01328    0.00017   -0.01752
 25 Cu   -0.00125   -0.00217   -0.00119
 26 Cu   -0.00442   -0.00092   -0.00408
 27 Cu    0.00204   -0.00184   -0.00689
 28 Cu   -0.01021   -0.00109   -0.00999
 29 Cu    0.00855   -0.00309   -0.00132
 30 Cu   -0.00005    0.00111   -0.00098
 31 Cu    0.00409    0.00023    0.00166
 32 Cu    0.00234    0.00177   -0.01487
 33 Cu   -0.00168    0.00225   -0.00321
 34 Cu    0.00301    0.00097   -0.00021
 35 Cu   -0.00300    0.00016   -0.00527
 36 Cu    0.00302    0.00200    0.00455
 37 Cu   -0.00237    0.00151    0.00549
 38 Cu   -0.00004    0.00095    0.00626
 39 Cu    0.00002    0.00037   -0.00061
 40 Cu   -0.00397   -0.00468    0.00376
 41 Cu    0.01023   -0.00038    0.00124
 42 Cu   -0.00450    0.00054    0.00112
 43 Cu    0.00420    0.00374    0.00173
 44 Cu   -0.00910   -0.00168   -0.01151
 45 Cu    0.00080   -0.00189   -0.01547
 46 Cu   -0.00427   -0.00224    0.02339
 47 Cu   -0.00289   -0.00110   -0.00094
 48 Cu    0.01003   -0.00078    0.01409
 49 Cu   -0.00166    0.00207   -0.04627
 50 Cu   -0.00741   -0.00007    0.00412
 51 Cu   -0.00258   -0.00150    0.00118
 52 Cu   -0.00394   -0.00242   -0.00356
 53 Cu    0.00174   -0.00104   -0.00540
 54 Cu    0.00061   -0.00233    0.00476
 55 Cu    0.00215   -0.00038    0.00566
 56 Cu    0.01968   -0.00039    0.01179
 57 Cu    0.00090    0.00098    0.00236
 58 Cu    0.00908   -0.00067   -0.00376
 59 Cu    0.00471    0.00058    0.00284
 60 Cu    0.00987   -0.00031    0.01079
 61 Cu   -0.01194   -0.00248    0.00390
 62 Cu    0.01623   -0.00169   -0.00365
 63 Cu   -0.00200    0.00121    0.00179
 64 Cu   -0.00107    0.00214    0.00250
 65 Cu    0.00213    0.00170   -0.00990
 66 Cu   -0.00300    0.00206    0.00562
 67 Cu    0.00245    0.00019    0.01586
 68 Cu   -0.00119   -0.00042    0.00501
 69 Cu   -0.00009   -0.00125    0.00390
 70 Cu    0.00902    0.00021   -0.00338
 71 Cu    0.01259    0.00044    0.01953
 72 Cl   -0.01895   -0.01565   -0.00203
 73 Cl   -0.03698    0.00777   -0.00498
 74 Cl    0.00290    0.00786    0.03784
 75 Cl    0.00681   -0.00512   -0.04972
 76 Cl   -0.02190    0.00401   -0.01175
 77 Cl    0.01251    0.00054   -0.01685
 78 Cl    0.00191    0.02716   -0.00923
 79 Cl   -0.01388   -0.00198    0.02496
 80 Cl    0.00192    0.01915    0.02561
 81 Cl   -0.01248   -0.02690   -0.04313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.913353   -0.013174    9.742929    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.614295    1.843873   11.318962    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202431    1.842679   11.321689    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.259575    0.005188   10.106986    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.275964    0.000784   12.623860    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202430    1.845822   13.931735    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.589293    1.846163   13.932828    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.900713    0.000856   12.540191    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894669    0.000653   15.212837    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588329    1.850959   16.548993    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201995    1.851015   16.551399    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275660   -0.000177   15.225947    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279305    0.001956   17.834059    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203402    1.851587   19.181556    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591694    1.851414   19.168996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895965    0.000382   17.840786    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896908   -0.004272   20.458084    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596438    1.851286   21.805301    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203187    1.850742   21.814754    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277754    0.014650   20.433950    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.279050    0.011752   23.029207    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.218216    1.849125   24.416460    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.599034    1.846822   24.412752    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911019   -0.006757   23.066493    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.924752    3.702049    9.972870    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.614324    5.556519   11.320707    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201647    5.554857   11.325708    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.306857    3.697716    9.979067    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.294731    3.699978   12.585143    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202239    5.556371   13.934121    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.589312    5.556813   13.931508    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899747    3.700495   12.575026    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894917    3.700371   15.209093    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588990    5.551224   16.546978    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202030    5.551596   16.551082    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.283225    3.701580   15.219258    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278812    3.699616   17.832202    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203348    5.551161   19.179226    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.583917    5.551227   19.163406    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896088    3.700943   17.839837    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896415    3.706351   20.459895    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.578153    5.552122   21.763717    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204911    5.549911   21.852056    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277763    3.687238   20.434351    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279927    3.686477   23.033075    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.187522    5.547942   24.651964    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.545942    5.555842   24.274768    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.909938    3.705987   23.070030    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.832323    1.860943   11.361200    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.557594   -0.000456   10.112635    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.526715   -0.001528   12.627370    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821522    1.864604   13.959496    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819143    1.852560   16.560175    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513979    0.001021   15.228134    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509181    0.000683   17.844401    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.814935    1.850790   19.172758    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.809304    1.849910   21.807293    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.509832   -0.005193   20.460053    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.498672   -0.007952   23.069580    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.837793    1.849150   24.413341    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.833598    5.536098   11.361236    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.543999    3.702378    9.981208    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.507015    3.699005   12.588038    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821532    5.537740   13.956767    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818706    5.550200   16.556811    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.506636    3.701034   15.223088    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509637    3.701156   17.842596    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822644    5.552273   19.165452    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.829513    5.549604   21.768074    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510206    3.706315   20.458801    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.499401    3.703930   23.071627    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.845766    5.550461   24.284138    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.923310    1.774801   26.388060    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.242557    3.657088    8.003250    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.926002    5.562702   26.278976    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.173109   -0.113081    8.112857    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.661763   -0.028312    8.112538    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.430931    5.472647   26.274384    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.863039    3.790900    8.002452    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.302899    1.794175   26.399778    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.534325    1.863027   26.391035    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.629773    3.572757    7.996537    ( 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 21:01:26 -5818.305991  -4.02
iter:   2 21:02:54 -5818.328706  -4.49  -3.19
iter:   3 21:04:20 -5818.302974c -5.19  -3.15
iter:   4 21:05:47 -5818.298484c -6.11  -3.51
iter:   5 21:07:01 -5818.295893c -5.31  -3.64
iter:   6 21:08:18 -5818.292969c -5.93  -3.50
iter:   7 21:09:42 -5818.295373c -6.04  -3.89
iter:   8 21:10:56 -5818.294692c -6.24  -3.77
iter:   9 21:12:11 -5818.294360c -7.30  -4.06c
iter:  10 21:13:24 -5818.293920c -7.32  -4.30c
iter:  11 21:14:37 -5818.294250c -7.39  -4.41c
iter:  12 21:15:54 -5818.294236c -7.61c -4.42c

Converged after 12 iterations.

Dipole moment: (-83.787652, 10.919574, 0.001456) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +589.331103
Potential:     -641.430192
External:        +0.000000
XC:            -5764.975441
Entropy (-ST):   -0.788666
Local:           -0.825373
--------------------------
Free energy:   -5818.688569
Extrapolated:  -5818.294236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68406    0.86741
  0   430      0.79453    0.40478
  0   431      0.83023    0.30157
  0   432      0.90078    0.16123

  1   429      0.36203    1.90086
  1   430      0.41477    1.83760
  1   431      0.43962    1.79644
  1   432      0.68550    0.86034


Fermi level: 0.65738

No gap

Forces in eV/Ang:
  0 Cu   -0.00761   -0.00293   -0.01917
  1 Cu   -0.00188   -0.00099   -0.00177
  2 Cu    0.00684   -0.00185   -0.00648
  3 Cu    0.01422   -0.00191   -0.03939
  4 Cu    0.00496   -0.00038   -0.01149
  5 Cu    0.00297    0.00177   -0.00347
  6 Cu    0.00197    0.00060   -0.00603
  7 Cu    0.00739    0.00021   -0.01651
  8 Cu    0.00208   -0.00046   -0.00203
  9 Cu    0.00177    0.00039   -0.00230
 10 Cu   -0.00116    0.00019    0.00518
 11 Cu    0.00068    0.00125   -0.00549
 12 Cu   -0.00007    0.00078   -0.00044
 13 Cu   -0.00018   -0.00058    0.01063
 14 Cu    0.00139   -0.00008   -0.00094
 15 Cu    0.00040   -0.00018    0.00137
 16 Cu    0.00039    0.00237    0.00560
 17 Cu    0.00031   -0.00041    0.01010
 18 Cu    0.00198   -0.00061    0.01691
 19 Cu   -0.00092   -0.00533    0.00161
 20 Cu   -0.00315    0.00053    0.00163
 21 Cu   -0.00419    0.00049    0.00700
 22 Cu   -0.01501    0.00103    0.00548
 23 Cu    0.00205   -0.00109    0.01350
 24 Cu   -0.01881   -0.00051   -0.01985
 25 Cu   -0.00203    0.00015   -0.00267
 26 Cu    0.00758    0.00203   -0.00749
 27 Cu    0.00010   -0.00212   -0.01457
 28 Cu   -0.00030    0.00058   -0.01177
 29 Cu    0.00332   -0.00182   -0.00477
 30 Cu    0.00132   -0.00022   -0.00658
 31 Cu    0.00529    0.00122   -0.01266
 32 Cu    0.00130    0.00042   -0.00615
 33 Cu    0.00055   -0.00059   -0.00292
 34 Cu   -0.00081   -0.00034    0.00398
 35 Cu    0.00358   -0.00127    0.00309
 36 Cu    0.00047   -0.00111    0.00063
 37 Cu   -0.00128    0.00013    0.00400
 38 Cu    0.00114   -0.00022   -0.00045
 39 Cu    0.00087   -0.00014   -0.00050
 40 Cu    0.00077   -0.00296    0.00518
 41 Cu    0.00862   -0.00004    0.00681
 42 Cu   -0.00282   -0.00018    0.01749
 43 Cu   -0.00052    0.00489    0.00028
 44 Cu   -0.00339   -0.00108   -0.00057
 45 Cu    0.01717   -0.00241    0.00148
 46 Cu    0.00557   -0.00213    0.00600
 47 Cu    0.00210   -0.00080    0.01211
 48 Cu    0.00415   -0.00608    0.00302
 49 Cu    0.00215    0.00194   -0.01410
 50 Cu   -0.00103   -0.00137   -0.01452
 51 Cu    0.00376   -0.00456    0.00041
 52 Cu   -0.00008    0.00104    0.00570
 53 Cu    0.00040    0.00002    0.00386
 54 Cu   -0.00034   -0.00028    0.00907
 55 Cu   -0.00132    0.00072    0.00177
 56 Cu    0.00341   -0.00006    0.00963
 57 Cu    0.00195    0.00186    0.00867
 58 Cu    0.00116   -0.00133    0.00963
 59 Cu   -0.00138    0.00045    0.01282
 60 Cu    0.00325    0.00576    0.00199
 61 Cu   -0.00704   -0.00327   -0.00352
 62 Cu    0.00668    0.00059   -0.01469
 63 Cu    0.00431    0.00444   -0.00230
 64 Cu    0.00084   -0.00114    0.00693
 65 Cu   -0.00162    0.00012    0.00509
 66 Cu   -0.00124   -0.00003    0.00825
 67 Cu    0.00021   -0.00101    0.00891
 68 Cu   -0.00176   -0.00066    0.00719
 69 Cu    0.00134   -0.00263    0.00900
 70 Cu    0.00118    0.00148    0.00787
 71 Cu   -0.01320   -0.00052    0.04145
 72 Cl   -0.02518   -0.01354    0.00343
 73 Cl    0.00496    0.00861   -0.01488
 74 Cl    0.01350    0.00599   -0.03525
 75 Cl   -0.01165   -0.00205    0.03263
 76 Cl   -0.00478    0.00459   -0.00676
 77 Cl    0.01983   -0.00509    0.02484
 78 Cl   -0.00678    0.02773   -0.00978
 79 Cl   -0.01385    0.00185   -0.02659
 80 Cl    0.01316    0.02348   -0.00177
 81 Cl   -0.03278   -0.02753    0.01472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.911652   -0.014585    9.732881    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.615951    1.845183   11.313044    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.205366    1.842673   11.318446    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.263266    0.004739   10.100369    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.279242    0.000833   12.620538    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204018    1.845716   13.928711    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591305    1.846069   13.926542    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.903295    0.000678   12.533703    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894618    0.000046   15.208732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589931    1.850731   16.545500    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201495    1.850153   16.552201    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275636    0.000325   15.223798    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279407    0.002993   17.834220    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203078    1.850973   19.187437    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.593292    1.851300   19.169082    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895776   -0.000562   17.840391    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896785   -0.004282   20.461239    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595751    1.850867   21.808929    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203312    1.850300   21.823593    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278648    0.014813   20.435275    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.279254    0.008578   23.030997    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.217846    1.849462   24.425746    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.590495    1.847139   24.414046    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911361   -0.006779   23.071038    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.917362    3.701695    9.964367    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.616038    5.555579   11.313743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204459    5.555117   11.321038    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.301211    3.696534    9.980464    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.295019    3.700304   12.584855    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204102    5.556483   13.931581    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.590899    5.557003   13.925116    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.903175    3.701101   12.568309    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895732    3.700906   15.204195    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588754    5.551381   16.543331    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202234    5.552398   16.552808    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284699    3.701118   15.218335    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279801    3.698476   17.831542    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203620    5.551565   19.183862    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.583227    5.551140   19.162357    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896663    3.701780   17.839932    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896482    3.706106   20.463396    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580364    5.552331   21.764261    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205745    5.549951   21.858184    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278900    3.686939   20.434332    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.280266    3.689498   23.032747    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.192306    5.546105   24.656518    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.545535    5.554083   24.279280    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.910140    3.705412   23.073585    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.833987    1.856774   11.362545    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.559937    0.000832   10.102979    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.528185   -0.002074   12.625902    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821635    1.865094   13.960711    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818177    1.853463   16.562674    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.514960    0.000942   15.229969    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509353    0.000234   17.849399    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.813567    1.851081   19.174748    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.813020    1.849701   21.806747    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.509191   -0.005346   20.467255    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.499506   -0.006987   23.076385    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.836059    1.849962   24.409780    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835125    5.539861   11.360153    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.543930    3.700580    9.976157    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510877    3.699297   12.582888    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821960    5.537223   13.956105    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818897    5.549201   16.558185    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.505474    3.701205   15.223857    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.508190    3.701476   17.847540    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.823117    5.551763   19.168570    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.828993    5.549381   21.771083    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.509253    3.706093   20.465791    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.500063    3.702707   23.077501    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.847612    5.550221   24.288322    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.914102    1.767000   26.385494    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.233315    3.661661    8.001109    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.934565    5.563679   26.286956    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.166165   -0.112836    8.100867    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.659070   -0.026262    8.105411    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.436085    5.471715   26.276969    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.856798    3.805429    7.997033    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.296205    1.794469   26.403294    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.532267    1.877568   26.398589    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.618123    3.555500    7.985869    ( 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 21:18:19 -5818.650632  -3.14
iter:   2 21:19:49 -5819.070077  -2.94  -2.50
iter:   3 21:21:02 -5818.547377  -3.38  -2.42
iter:   4 21:22:17 -5818.325436  -4.44  -2.66
iter:   5 21:23:45 -5818.322510c -5.38  -3.20
iter:   6 21:24:58 -5818.300817c -4.71  -3.25
iter:   7 21:26:12 -5818.300178c -6.02  -3.41
iter:   8 21:27:27 -5818.296844c -5.67  -3.48
iter:   9 21:28:41 -5818.297163c -6.86  -3.71
iter:  10 21:29:55 -5818.298040c -6.22  -3.74
iter:  11 21:31:25 -5818.297872c -6.62  -3.90
iter:  12 21:32:56 -5818.299115c -6.57  -4.04c
iter:  13 21:34:15 -5818.298285c -6.35  -3.96
iter:  14 21:35:43 -5818.297864c -6.69  -3.93
iter:  15 21:37:07 -5818.298351c -6.96  -4.14c
iter:  16 21:38:22 -5818.297992c -7.26  -4.37c
iter:  17 21:39:36 -5818.297724c -7.67c -4.51c

Converged after 17 iterations.

Dipole moment: (-83.969021, 10.871054, 0.007495) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +587.923929
Potential:     -640.314955
External:        +0.000000
XC:            -5764.690419
Entropy (-ST):   -0.788411
Local:           -0.822073
--------------------------
Free energy:   -5818.691930
Extrapolated:  -5818.297724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68049    0.87473
  0   430      0.79550    0.39502
  0   431      0.82865    0.30030
  0   432      0.89611    0.16512

  1   429      0.36006    1.90076
  1   430      0.41174    1.83901
  1   431      0.43813    1.79538
  1   432      0.68239    0.86542


Fermi level: 0.65531

No gap

Forces in eV/Ang:
  0 Cu   -0.00808   -0.00235   -0.01166
  1 Cu   -0.00328   -0.00704    0.00105
  2 Cu    0.00034   -0.00200   -0.02016
  3 Cu    0.00920    0.00031   -0.03654
  4 Cu    0.00504   -0.00107   -0.01581
  5 Cu    0.00361    0.00238   -0.00190
  6 Cu   -0.00025    0.00156   -0.00122
  7 Cu    0.00304    0.00060   -0.01725
  8 Cu    0.00681    0.00061   -0.00217
  9 Cu   -0.00231    0.00007   -0.00172
 10 Cu    0.00140    0.00255    0.00192
 11 Cu    0.00286   -0.00035   -0.00794
 12 Cu   -0.00003   -0.00236   -0.00528
 13 Cu   -0.00052    0.00034    0.00273
 14 Cu   -0.00421   -0.00064   -0.00033
 15 Cu    0.00136    0.00301    0.00311
 16 Cu    0.00066    0.00320    0.00292
 17 Cu    0.00551   -0.00017    0.00388
 18 Cu    0.00527   -0.00096    0.00693
 19 Cu   -0.00311   -0.00705   -0.00278
 20 Cu   -0.00262    0.00330   -0.00068
 21 Cu   -0.00838    0.00031   -0.00090
 22 Cu    0.00136    0.00184    0.00065
 23 Cu   -0.00175   -0.00208    0.01674
 24 Cu   -0.00886   -0.00060   -0.02017
 25 Cu   -0.00400    0.00378    0.00193
 26 Cu    0.00162    0.00158   -0.01915
 27 Cu    0.00493   -0.00151   -0.04269
 28 Cu    0.00532   -0.00034   -0.02108
 29 Cu    0.00303   -0.00265   -0.00631
 30 Cu   -0.00019   -0.00098   -0.00075
 31 Cu    0.00036    0.00047   -0.01223
 32 Cu    0.00185   -0.00061   -0.00081
 33 Cu    0.00244   -0.00028   -0.00189
 34 Cu   -0.00097   -0.00258   -0.00653
 35 Cu   -0.00120   -0.00007   -0.00386
 36 Cu   -0.00144    0.00186    0.00119
 37 Cu   -0.00436   -0.00094    0.00215
 38 Cu    0.00684    0.00026    0.00233
 39 Cu   -0.00085   -0.00352   -0.00279
 40 Cu    0.00076   -0.00387   -0.00075
 41 Cu    0.00205    0.00008    0.01615
 42 Cu   -0.00333   -0.00011    0.01736
 43 Cu   -0.00240    0.00614    0.00025
 44 Cu   -0.00345   -0.00470    0.00041
 45 Cu    0.01611   -0.00075    0.00713
 46 Cu    0.01649    0.00009    0.00309
 47 Cu   -0.00099    0.00020    0.01561
 48 Cu    0.00346    0.00112   -0.01458
 49 Cu    0.00243    0.00139    0.00713
 50 Cu   -0.00233   -0.00055   -0.02473
 51 Cu    0.00713   -0.00659   -0.00516
 52 Cu    0.00216   -0.00168   -0.00473
 53 Cu   -0.00326   -0.00048   -0.00317
 54 Cu   -0.00168    0.00050    0.00040
 55 Cu    0.00539   -0.00029    0.00426
 56 Cu   -0.00891   -0.00049    0.02066
 57 Cu    0.00661    0.00232   -0.00171
 58 Cu    0.00130   -0.00498    0.00078
 59 Cu   -0.00870   -0.00078    0.03810
 60 Cu    0.00249   -0.00130   -0.01100
 61 Cu   -0.01591   -0.00268   -0.00483
 62 Cu    0.00139   -0.00036   -0.00454
 63 Cu    0.00789    0.00621   -0.00113
 64 Cu    0.00007    0.00189    0.00247
 65 Cu    0.00519    0.00018   -0.00087
 66 Cu    0.00227   -0.00078   -0.00100
 67 Cu   -0.00218    0.00018    0.00757
 68 Cu    0.00157   -0.00014    0.01084
 69 Cu    0.00582   -0.00305   -0.00088
 70 Cu    0.00139    0.00520   -0.00039
 71 Cu   -0.01963   -0.00117    0.04805
 72 Cl    0.00304   -0.01464    0.02734
 73 Cl    0.01291    0.00934   -0.00704
 74 Cl    0.00859    0.01380   -0.04169
 75 Cl   -0.00487   -0.01155    0.05188
 76 Cl    0.00019    0.00631   -0.00448
 77 Cl    0.01788   -0.00923    0.02556
 78 Cl   -0.01085    0.02612    0.01613
 79 Cl   -0.01537    0.00132   -0.01933
 80 Cl   -0.00477    0.02127   -0.01075
 81 Cl   -0.01556   -0.01938    0.05162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.910186   -0.015799    9.725122    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.616650    1.845317   11.309098    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.207067    1.842602   11.313663    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.265215    0.004639   10.093383    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.282320    0.000768   12.616111    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.205783    1.845957   13.926322    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.592696    1.846121   13.921984    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.905493    0.000624   12.527324    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895508   -0.000344   15.205331    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590782    1.850463   16.542687    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201424    1.849816   16.552877    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275856    0.000588   15.220891    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279524    0.003317   17.833562    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202735    1.850547   19.192227    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.593768    1.851099   19.169460    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895735   -0.000858   17.840477    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896598   -0.003857   20.463745    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595483    1.850543   21.811712    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204073    1.849837   21.830288    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279080    0.014088   20.435843    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278721    0.006695   23.031772    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.216280    1.849736   24.431731    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.584857    1.847584   24.414424    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911212   -0.006933   23.075892    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.911372    3.701384    9.955979    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.616721    5.555323   11.309245    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206188    5.555339   11.315342    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.297866    3.695507    9.976629    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.295580    3.700435   12.581830    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.206001    5.556219   13.929076    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.591977    5.557091   13.920680    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.905593    3.701553   12.562414    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.896592    3.701250   15.200284    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588833    5.551564   16.540452    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202391    5.552687   16.552970    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.285319    3.700840   15.216827    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280400    3.698020   17.831326    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203205    5.551773   19.187529    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.583604    5.551151   19.162223    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896918    3.701935   17.839615    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896449    3.705425   20.465700    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582228    5.552477   21.766487    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205853    5.549992   21.864235    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279601    3.687467   20.434382    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279729    3.691122   23.032129    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.196610    5.544717   24.660011    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.546822    5.552837   24.283763    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.909995    3.704960   23.077551    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.835923    1.854006   11.361872    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.562255    0.001938   10.096336    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.528700   -0.002478   12.622262    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822386    1.864723   13.960926    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.817647    1.853756   16.563442    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.515266    0.000788   15.230425    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509285   -0.000092   17.852781    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.813446    1.851207   19.176820    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.815069    1.849467   21.809366    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.509539   -0.005246   20.471879    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.500617   -0.006907   23.080585    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.833938    1.850465   24.411146    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.836860    5.542260   11.358153    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.541668    3.698990    9.972455    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.514136    3.699368   12.579053    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823041    5.537518   13.955659    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818968    5.548862   16.559265    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.505500    3.701401   15.223663    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.507413    3.701678   17.850772    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.823237    5.551472   19.172001    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.828859    5.549218   21.774873    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.509265    3.705652   20.470404    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.501064    3.702445   23.080959    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.848806    5.549892   24.294536    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.908482    1.759482   26.387472    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.226786    3.666075    7.998913    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.941741    5.566291   26.292265    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.161181   -0.114430    8.093974    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.657224   -0.023988    8.099333    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.440736    5.470024   26.280360    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.850278    3.819124    7.995004    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.290593    1.794696   26.405852    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.528281    1.890520   26.404177    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.609624    3.540744    7.982704    ( 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 21:41:35 -5818.647489  -3.24
iter:   2 21:43:17 -5819.178838  -2.93  -2.49
iter:   3 21:44:31 -5818.604800  -3.32  -2.40
iter:   4 21:45:51 -5818.329658  -4.34  -2.61
iter:   5 21:47:05 -5818.327090c -5.50  -3.18
iter:   6 21:48:19 -5818.306679c -4.85  -3.23
iter:   7 21:49:36 -5818.304810c -5.68  -3.41
iter:   8 21:50:50 -5818.300697c -5.67  -3.42
iter:   9 21:52:12 -5818.300717c -6.79  -3.78
iter:  10 21:53:52 -5818.301210c -6.52  -3.82
iter:  11 21:55:52 -5818.301264c -6.32  -3.93
iter:  12 21:57:15 -5818.300902c -7.23  -4.13c
iter:  13 21:58:31 -5818.301282c -7.62c -4.20c

Converged after 13 iterations.

Dipole moment: (-84.079380, 10.900519, 0.008186) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +587.971064
Potential:     -640.494923
External:        +0.000000
XC:            -5764.556499
Entropy (-ST):   -0.786491
Local:           -0.827680
--------------------------
Free energy:   -5818.694528
Extrapolated:  -5818.301282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68099    0.87698
  0   430      0.80043    0.38255
  0   431      0.82982    0.29976
  0   432      0.89622    0.16641

  1   429      0.36194    1.89988
  1   430      0.41264    1.83909
  1   431      0.44061    1.79255
  1   432      0.68323    0.86596


Fermi level: 0.65626

No gap

Forces in eV/Ang:
  0 Cu    0.00196   -0.00065    0.00247
  1 Cu   -0.00284   -0.00310    0.01687
  2 Cu   -0.00598    0.00126    0.00175
  3 Cu   -0.00657    0.00183    0.00907
  4 Cu   -0.00610   -0.00219    0.00884
  5 Cu   -0.00281    0.00176   -0.00202
  6 Cu   -0.00022    0.00309    0.01112
  7 Cu   -0.00073    0.00012    0.01585
  8 Cu    0.00423    0.00375    0.00671
  9 Cu   -0.00593    0.00117    0.00549
 10 Cu    0.00256    0.00479   -0.00175
 11 Cu    0.00596   -0.00199    0.00395
 12 Cu   -0.00076   -0.00447   -0.00690
 13 Cu    0.00244    0.00298   -0.02011
 14 Cu   -0.00676   -0.00039   -0.00670
 15 Cu    0.00198    0.00507    0.00020
 16 Cu    0.00346    0.00054   -0.00149
 17 Cu    0.01215    0.00003   -0.01724
 18 Cu    0.00082   -0.00053   -0.02845
 19 Cu   -0.00292   -0.00464   -0.00718
 20 Cu    0.00459    0.00732   -0.00741
 21 Cu   -0.01045   -0.00019   -0.01128
 22 Cu    0.02580   -0.00012    0.01016
 23 Cu   -0.00173    0.00110   -0.00302
 24 Cu    0.01804    0.00081    0.01780
 25 Cu   -0.00337    0.00346    0.02173
 26 Cu   -0.00613   -0.00273    0.00300
 27 Cu    0.00490    0.00139   -0.02680
 28 Cu    0.00862   -0.00035   -0.00645
 29 Cu   -0.00292   -0.00222   -0.00885
 30 Cu    0.00035   -0.00383    0.01176
 31 Cu   -0.00203   -0.00165    0.01489
 32 Cu   -0.00131   -0.00366    0.01323
 33 Cu    0.00291   -0.00134    0.00753
 34 Cu   -0.00147   -0.00475   -0.00740
 35 Cu   -0.00121    0.00142   -0.00149
 36 Cu   -0.00426    0.00427   -0.00258
 37 Cu   -0.00147   -0.00305   -0.01028
 38 Cu    0.00683    0.00013    0.00007
 39 Cu   -0.00199   -0.00527   -0.00377
 40 Cu    0.00308   -0.00085   -0.00728
 41 Cu   -0.00551    0.00044    0.00193
 42 Cu   -0.00492    0.00001   -0.01404
 43 Cu   -0.00321    0.00398   -0.00149
 44 Cu    0.00467   -0.00787   -0.00292
 45 Cu    0.00109    0.00296    0.01377
 46 Cu    0.01568    0.00293   -0.01089
 47 Cu   -0.00120    0.00149   -0.00571
 48 Cu   -0.01050    0.01606   -0.00576
 49 Cu   -0.01128   -0.00047    0.02332
 50 Cu   -0.00265   -0.00032   -0.00066
 51 Cu    0.00496   -0.00599   -0.01325
 52 Cu    0.00459   -0.00325   -0.00650
 53 Cu   -0.00455    0.00037   -0.00739
 54 Cu   -0.00171    0.00214   -0.01362
 55 Cu    0.00546   -0.00111   -0.00521
 56 Cu   -0.01796   -0.00165    0.00510
 57 Cu    0.00372    0.00118   -0.01956
 58 Cu   -0.00688   -0.00699   -0.01450
 59 Cu   -0.00727   -0.00170    0.04644
 60 Cu   -0.00976   -0.01680   -0.00081
 61 Cu   -0.01286    0.00226    0.01274
 62 Cu   -0.01102   -0.00086    0.01848
 63 Cu    0.00444    0.00571   -0.00673
 64 Cu   -0.00025    0.00356   -0.00073
 65 Cu    0.00678   -0.00080   -0.00004
 66 Cu    0.00583   -0.00199   -0.01363
 67 Cu   -0.00485    0.00148   -0.01085
 68 Cu    0.00232    0.00096   -0.00852
 69 Cu    0.00412   -0.00080   -0.01967
 70 Cu   -0.00727    0.00484   -0.01276
 71 Cu   -0.01057    0.00047    0.00651
 72 Cl    0.01591   -0.01478    0.03625
 73 Cl    0.00541    0.00733   -0.02328
 74 Cl   -0.00101    0.02536   -0.00583
 75 Cl    0.00457   -0.02219    0.02224
 76 Cl   -0.01046    0.01013    0.00068
 77 Cl    0.02195   -0.01333    0.03520
 78 Cl   -0.01052    0.02594   -0.00525
 79 Cl   -0.01608   -0.00157    0.00632
 80 Cl   -0.01953    0.01142    0.01299
 81 Cl   -0.01297   -0.01025    0.01915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.910624   -0.015792    9.724141    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.616114    1.844710   11.311336    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.206227    1.842566   11.313606    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.263932    0.005010   10.094871    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.281724    0.000550   12.616675    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.205572    1.846126   13.926511    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.592438    1.846354   13.923637    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.905453    0.000661   12.528041    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896106    0.000022   15.206210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590106    1.850549   16.543494    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201719    1.850348   16.552850    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276329    0.000375   15.221027    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279475    0.002740   17.832751    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202911    1.850846   19.190396    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.592974    1.851048   19.168977    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895944   -0.000282   17.840630    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896873   -0.003749   20.463335    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596577    1.850557   21.810058    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204290    1.849774   21.827191    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278662    0.013442   20.434861    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278516    0.008405   23.030392    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.214893    1.849746   24.429180    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.588009    1.847620   24.414964    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911172   -0.006976   23.075792    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.913433    3.701404    9.957359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.616115    5.555806   11.311906    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205381    5.555226   11.315510    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.299701    3.695612    9.972370    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.296304    3.700372   12.579832    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.205734    5.556004   13.928580    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.591812    5.556817   13.922436    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.905143    3.701402   12.564084    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.896502    3.700904   15.201658    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589163    5.551457   16.541443    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202233    5.552164   16.552107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.285036    3.701000   15.216730    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279941    3.698574   17.831299    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202868    5.551473   19.186335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584422    5.551192   19.162503    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896681    3.701335   17.839194    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896675    3.705295   20.464712    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581891    5.552499   21.766692    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205112    5.550001   21.863783    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279153    3.688048   20.434094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279511    3.689345   23.031277    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.196270    5.545048   24.662495    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.548885    5.553223   24.283083    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.910009    3.705205   23.077221    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.835498    1.856094   11.361602    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.561300    0.001858   10.099394    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.528113   -0.002496   12.621774    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822999    1.863997   13.959873    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818149    1.853312   16.562552    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.514732    0.000802   15.229553    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509070    0.000104   17.851235    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.814181    1.851075   19.176366    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.813162    1.849316   21.811501    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510126   -0.005074   20.469403    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.500216   -0.007798   23.078615    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.833749    1.850254   24.416806    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.836489    5.540153   11.358546    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.539878    3.699216    9.974366    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513036    3.699259   12.580966    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823603    5.538213   13.955438    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818921    5.549346   16.559335    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.506270    3.701351   15.223528    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.508067    3.701500   17.849204    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822801    5.551656   19.171280    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.829120    5.549318   21.774116    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.509897    3.705520   20.467997    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.500675    3.703184   23.079074    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.847774    5.549841   24.295064    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.910203    1.758611   26.392090    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.228219    3.666458    7.996296    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.943149    5.568427   26.290649    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.160565   -0.116407    8.097278    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.658204   -0.023142    8.099873    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.440287    5.468756   26.282995    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.848870    3.820687    7.994800    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.290186    1.794620   26.405476    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.526075    1.890926   26.404745    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.609380    3.540692    7.986705    ( 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 22:00:32 -5818.356293  -4.10
iter:   2 22:01:47 -5818.584513  -3.82  -3.01
iter:   3 22:03:03 -5818.301237c -4.36  -2.58
iter:   4 22:04:27 -5818.303515c -5.52  -3.66
iter:   5 22:05:45 -5818.303766c -6.06  -3.84
iter:   6 22:07:14 -5818.304557c -5.73  -3.75
iter:   7 22:08:37 -5818.302895c -6.58  -3.74
iter:   8 22:09:53 -5818.302024c -6.68  -4.13c
iter:   9 22:11:14 -5818.302194c -7.78c -4.22c

Converged after 9 iterations.

Dipole moment: (-84.081132, 10.922801, 0.000904) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +587.206420
Potential:     -639.758328
External:        +0.000000
XC:            -5764.535650
Entropy (-ST):   -0.786974
Local:           -0.821148
--------------------------
Free energy:   -5818.695680
Extrapolated:  -5818.302194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68199    0.87300
  0   430      0.79931    0.38665
  0   431      0.82923    0.30175
  0   432      0.89743    0.16486

  1   429      0.36191    1.90009
  1   430      0.41359    1.83796
  1   431      0.43993    1.79416
  1   432      0.68404    0.86291


Fermi level: 0.65645

No gap

Forces in eV/Ang:
  0 Cu   -0.00446   -0.00209   -0.00173
  1 Cu   -0.00060   -0.00042   -0.01535
  2 Cu    0.00048    0.00348   -0.01756
  3 Cu    0.00363   -0.00046   -0.01266
  4 Cu   -0.00027    0.00052   -0.01301
  5 Cu    0.00399   -0.00057   -0.00125
  6 Cu    0.00144    0.00064   -0.00427
  7 Cu    0.00017    0.00030   -0.00823
  8 Cu    0.00219   -0.00078   -0.00179
  9 Cu    0.00062    0.00001    0.00025
 10 Cu    0.00054   -0.00037    0.00157
 11 Cu    0.00203   -0.00053   -0.00082
 12 Cu    0.00026   -0.00047    0.00568
 13 Cu    0.00010   -0.00075    0.00623
 14 Cu    0.00014   -0.00047    0.00407
 15 Cu    0.00098   -0.00080    0.00328
 16 Cu    0.00129   -0.00040    0.00793
 17 Cu   -0.00074    0.00037    0.00879
 18 Cu    0.00094    0.00037    0.01934
 19 Cu    0.00020    0.00046    0.01078
 20 Cu    0.00256   -0.00764    0.02440
 21 Cu   -0.00039    0.00032    0.02083
 22 Cu   -0.00875    0.00102    0.01682
 23 Cu   -0.00230    0.00250    0.01844
 24 Cu   -0.00908   -0.00009   -0.00943
 25 Cu    0.00004   -0.00004   -0.01538
 26 Cu    0.00019   -0.00384   -0.01757
 27 Cu   -0.01342    0.00014    0.00029
 28 Cu    0.00271    0.00007   -0.00086
 29 Cu    0.00267    0.00041   -0.00068
 30 Cu    0.00273   -0.00042   -0.00437
 31 Cu    0.00137    0.00015   -0.01784
 32 Cu    0.00338    0.00031   -0.00269
 33 Cu    0.00170   -0.00027   -0.00031
 34 Cu   -0.00006    0.00015    0.00281
 35 Cu    0.00056    0.00006   -0.00167
 36 Cu   -0.00048    0.00018    0.00322
 37 Cu    0.00073    0.00009    0.00549
 38 Cu    0.00041   -0.00019    0.00300
 39 Cu    0.00035    0.00043    0.00368
 40 Cu    0.00044   -0.00020    0.00923
 41 Cu   -0.00336   -0.00094    0.01314
 42 Cu    0.00255   -0.00083    0.00518
 43 Cu    0.00014   -0.00101    0.01112
 44 Cu    0.00164    0.00685    0.02537
 45 Cu    0.01078   -0.00099   -0.00333
 46 Cu    0.00219   -0.00145    0.01473
 47 Cu   -0.00245   -0.00373    0.01874
 48 Cu    0.00109   -0.00401   -0.02213
 49 Cu   -0.00793   -0.00005   -0.02463
 50 Cu    0.00855    0.00011   -0.01141
 51 Cu    0.00391   -0.00082   -0.00201
 52 Cu    0.00101   -0.00023    0.00307
 53 Cu    0.00258   -0.00047   -0.00047
 54 Cu   -0.00086   -0.00017    0.00534
 55 Cu    0.00109   -0.00044    0.00680
 56 Cu   -0.00085    0.00032   -0.00215
 57 Cu    0.00114   -0.00003    0.01258
 58 Cu    0.00248    0.00114    0.01831
 59 Cu   -0.01227    0.00015    0.00464
 60 Cu   -0.00004    0.00338   -0.02120
 61 Cu   -0.00271   -0.00132   -0.01715
 62 Cu    0.00174   -0.00040   -0.01199
 63 Cu    0.00396    0.00050   -0.00220
 64 Cu    0.00046   -0.00003   -0.00032
 65 Cu    0.00291    0.00012    0.00054
 66 Cu    0.00048   -0.00008    0.00526
 67 Cu    0.00040   -0.00012    0.00346
 68 Cu    0.00017   -0.00109    0.01397
 69 Cu    0.00205   -0.00096    0.01314
 70 Cu    0.00272   -0.00125    0.01813
 71 Cu    0.01610   -0.00150   -0.00771
 72 Cl   -0.01259   -0.01418    0.01022
 73 Cl    0.01212    0.00907   -0.02865
 74 Cl   -0.01325    0.01837   -0.03381
 75 Cl    0.01640   -0.01802    0.02596
 76 Cl   -0.00873    0.00913    0.00443
 77 Cl    0.02468   -0.01264    0.00203
 78 Cl   -0.01802    0.03704   -0.00159
 79 Cl   -0.00228    0.00167   -0.05604
 80 Cl   -0.00757    0.01951   -0.03517
 81 Cl   -0.01144   -0.02383    0.05568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.910282   -0.016756    9.720947    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.615395    1.844134   11.311515    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.205734    1.843180   11.309553    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.263101    0.005308   10.091072    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.282507    0.000172   12.614136    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.206754    1.846765   13.924772    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593194    1.846966   13.923126    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.906914    0.000724   12.526606    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897875    0.000404   15.205498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589528    1.850505   16.543066    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202301    1.851060   16.553260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277602    0.000101   15.219292    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279482    0.001805   17.831465    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203133    1.851064   19.190623    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591758    1.850773   19.168777    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896317    0.000494   17.841166    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897310   -0.003146   20.465169    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597949    1.850429   21.809354    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205108    1.849417   21.827137    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278446    0.011763   20.434867    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278392    0.008837   23.031011    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.211196    1.849885   24.431062    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.588902    1.847975   24.417992    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.910478   -0.006545   23.079674    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.912283    3.701402    9.954707    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.615377    5.556265   11.312836    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204865    5.554419   11.311242    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.298457    3.695273    9.965088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.297833    3.700309   12.575484    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.206862    5.555256   13.925542    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.592592    5.556185   13.922264    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.906215    3.701341   12.562231    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.897145    3.700484   15.201247    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589890    5.551377   16.541374    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202138    5.551403   16.550956    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284958    3.701128   15.215391    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279487    3.699361   17.831357    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202189    5.551057   19.186854    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586111    5.551252   19.163263    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896434    3.700394   17.838578    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.897068    3.704429   20.465438    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582284    5.552515   21.769475    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204009    5.549962   21.865137    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279040    3.689445   20.434997    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279296    3.688616   23.032092    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.199289    5.544761   24.665186    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.553590    5.552890   24.287745    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.909419    3.704791   23.080105    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.835427    1.857445   11.358630    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.559548    0.002401   10.095857    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.528015   -0.002746   12.618366    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824698    1.862276   13.957248    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818731    1.852620   16.561681    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.514258    0.000703   15.227921    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508620    0.000214   17.851003    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.815511    1.850874   19.177276    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.811641    1.848908   21.815370    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511331   -0.004699   20.469023    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.500362   -0.009126   23.079072    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.830600    1.850212   24.426297    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.836303    5.538367   11.355972    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.534883    3.698591    9.974125    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513645    3.698984   12.581002    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825411    5.539792   13.953827    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818905    5.550039   16.559974    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.508069    3.701388   15.222926    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.508758    3.701316   17.848926    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822077    5.551790   19.172333    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.829367    5.549282   21.776319    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511040    3.704934   20.467762    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.500743    3.704015   23.079488    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.848762    5.549604   24.299785    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.908195    1.749990   26.401817    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.226025    3.671277    7.987300    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.946283    5.576949   26.290634    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.160757   -0.123687    8.098270    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.654397   -0.018977    8.097251    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.448154    5.464085   26.289795    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.841130    3.837318    7.991679    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.284990    1.794530   26.403405    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.518658    1.902146   26.408310    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.601983    3.528052    7.993396    ( 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 22:13:14 -5819.173150  -3.32
iter:   2 22:14:31 -5825.676956  -2.46  -2.35
iter:   3 22:15:47 -5818.579656  -2.74  -1.86
iter:   4 22:17:02 -5818.339556  -4.37  -2.64
iter:   5 22:18:16 -5818.323300c -5.15  -3.14
iter:   6 22:19:34 -5818.311200c -5.02  -3.26
iter:   7 22:20:49 -5818.310275c -5.81  -3.44
iter:   8 22:22:03 -5818.311829c -5.34  -3.42
iter:   9 22:23:18 -5818.305543c -5.69  -3.64
iter:  10 22:24:52 -5818.304778c -6.79  -3.70
iter:  11 22:26:09 -5818.305417c -6.23  -3.87
iter:  12 22:27:30 -5818.304687c -7.21  -4.12c
iter:  13 22:28:45 -5818.305859c -6.83  -4.19c
iter:  14 22:30:00 -5818.305628c -6.82  -4.08c
iter:  15 22:31:18 -5818.305153c -7.07  -4.20c
iter:  16 22:32:33 -5818.305086c -8.10c -4.62c

Converged after 16 iterations.

Dipole moment: (-84.143380, 11.077113, 0.003255) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +586.627231
Potential:     -639.317825
External:        +0.000000
XC:            -5764.398773
Entropy (-ST):   -0.785331
Local:           -0.823054
--------------------------
Free energy:   -5818.697752
Extrapolated:  -5818.305086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68532    0.86529
  0   430      0.80292    0.38091
  0   431      0.83006    0.30415
  0   432      0.90024    0.16328

  1   429      0.36461    1.89920
  1   430      0.41685    1.83572
  1   431      0.44185    1.79387
  1   432      0.68725    0.85583


Fermi level: 0.65822

No gap

Forces in eV/Ang:
  0 Cu   -0.00422   -0.00102    0.01739
  1 Cu    0.00001   -0.00159   -0.01695
  2 Cu   -0.00586   -0.00168   -0.00292
  3 Cu   -0.01585    0.00271    0.04044
  4 Cu   -0.00542    0.00181   -0.01261
  5 Cu    0.00178   -0.00279   -0.00161
  6 Cu    0.00355   -0.00092   -0.00212
  7 Cu   -0.00361    0.00145   -0.00507
  8 Cu   -0.00218   -0.00083    0.00082
  9 Cu    0.00109   -0.00037    0.00044
 10 Cu    0.00185   -0.00182   -0.00624
 11 Cu    0.00264   -0.00103    0.00504
 12 Cu    0.00132   -0.00036    0.00540
 13 Cu    0.00123   -0.00035   -0.00526
 14 Cu    0.00114   -0.00001    0.00022
 15 Cu   -0.00018   -0.00219   -0.00153
 16 Cu    0.00270   -0.00452    0.00138
 17 Cu   -0.00937    0.00092    0.01112
 18 Cu   -0.00031    0.00099    0.01508
 19 Cu    0.00359    0.00680    0.00681
 20 Cu    0.00275   -0.00285    0.02331
 21 Cu   -0.00074   -0.00060    0.00753
 22 Cu    0.00307   -0.00042    0.01186
 23 Cu    0.00433    0.00224    0.00076
 24 Cu    0.01253    0.00107   -0.00260
 25 Cu    0.00087    0.00073   -0.01821
 26 Cu   -0.00614    0.00196   -0.00394
 27 Cu   -0.02701    0.00293    0.02382
 28 Cu   -0.00098   -0.00007   -0.00100
 29 Cu    0.00006    0.00186    0.00217
 30 Cu    0.00606    0.00016   -0.00004
 31 Cu   -0.00365   -0.00136   -0.01006
 32 Cu    0.00278    0.00005    0.00072
 33 Cu    0.00099   -0.00016    0.00124
 34 Cu    0.00183    0.00152    0.00053
 35 Cu    0.00003    0.00068   -0.00168
 36 Cu    0.00141    0.00030   -0.00051
 37 Cu    0.00462   -0.00003   -0.00210
 38 Cu   -0.00411   -0.00087    0.00015
 39 Cu   -0.00048    0.00190    0.00409
 40 Cu    0.00116    0.00423    0.00393
 41 Cu   -0.00527   -0.00024    0.01279
 42 Cu    0.00443   -0.00095   -0.00096
 43 Cu    0.00287   -0.00719    0.00582
 44 Cu    0.00131    0.00285    0.02449
 45 Cu   -0.00395   -0.00002   -0.00276
 46 Cu   -0.00314   -0.00078    0.02177
 47 Cu    0.00403   -0.00240    0.00113
 48 Cu   -0.00137   -0.00348   -0.02012
 49 Cu    0.00214   -0.00155    0.00002
 50 Cu    0.00897    0.00003   -0.01068
 51 Cu   -0.00032    0.00470   -0.00255
 52 Cu    0.00056   -0.00062   -0.00154
 53 Cu    0.00583    0.00014   -0.00198
 54 Cu    0.00050    0.00014   -0.00430
 55 Cu   -0.00033   -0.00064   -0.00191
 56 Cu    0.00603   -0.00009    0.00666
 57 Cu   -0.00533   -0.00400    0.00454
 58 Cu   -0.00220    0.00609    0.01398
 59 Cu   -0.01519   -0.00005   -0.02829
 60 Cu   -0.00225    0.00351   -0.01828
 61 Cu    0.00175   -0.00023   -0.02236
 62 Cu    0.00241   -0.00087   -0.00686
 63 Cu   -0.00152   -0.00572   -0.00413
 64 Cu    0.00021    0.00002   -0.00948
 65 Cu    0.00373   -0.00017   -0.00363
 66 Cu    0.00030   -0.00008   -0.00203
 67 Cu    0.00195    0.00008   -0.00758
 68 Cu   -0.00221   -0.00191    0.01408
 69 Cu   -0.00334    0.00291    0.00526
 70 Cu   -0.00116   -0.00511    0.01399
 71 Cu    0.03891   -0.00287   -0.06507
 72 Cl   -0.02612   -0.01572   -0.02180
 73 Cl   -0.04110    0.00926    0.02461
 74 Cl   -0.01445    0.01926    0.06038
 75 Cl    0.00881   -0.02159   -0.02543
 76 Cl    0.01101    0.00983    0.00549
 77 Cl   -0.00116   -0.01280   -0.02559
 78 Cl    0.00695    0.03429    0.01246
 79 Cl    0.02377   -0.00153    0.01970
 80 Cl    0.00180    0.02340    0.00355
 81 Cl    0.03335   -0.03085   -0.02055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.908757   -0.017959    9.714640    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.615845    1.843911   11.308534    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.205649    1.843169   11.305869    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.263693    0.005728   10.090549    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.283251   -0.000013   12.611740    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.207770    1.846699   13.922527    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.594646    1.847319   13.921009    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.908069    0.000805   12.523219    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.898773    0.000565   15.203978    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589510    1.850462   16.541855    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202744    1.851238   16.552899    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278925   -0.000098   15.218614    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279596    0.001436   17.830774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203367    1.851136   19.190707    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591491    1.850575   19.167993    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896585    0.000660   17.841046    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898091   -0.003457   20.467121    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598706    1.850257   21.810056    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205591    1.849094   21.829701    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278714    0.011565   20.435103    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.279187    0.008846   23.033283    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.208451    1.850062   24.435356    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.588755    1.848241   24.421680    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.910732   -0.006275   23.083370    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.911950    3.701332    9.950900    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.615828    5.556490   11.309822    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204686    5.554349   11.306835    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.293738    3.694975    9.961140    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.299638    3.700406   12.572331    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.207757    5.555139   13.922722    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.594205    5.555740   13.920472    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.907506    3.701326   12.558778    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.897945    3.700209   15.200402    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590501    5.551278   16.540496    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202198    5.551165   16.550439    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.285443    3.701193   15.213979    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279468    3.699597   17.830728    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202314    5.550768   19.188043    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586764    5.551167   19.162958    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896345    3.700067   17.838373    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.897714    3.704463   20.466785    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582171    5.552679   21.772075    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204038    5.549888   21.867940    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279362    3.689356   20.435487    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279996    3.688336   23.034013    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202680    5.544049   24.672336    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.557437    5.552205   24.292361    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.909654    3.704457   23.082727    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.835153    1.858028   11.355517    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.558749    0.003004   10.093492    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.529389   -0.003136   12.615260    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.825979    1.861852   13.955496    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819061    1.852384   16.561536    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.514602    0.000668   15.227305    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508368    0.000287   17.851299    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.815959    1.850743   19.177968    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.811089    1.848460   21.818531    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511422   -0.004950   20.470573    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.499842   -0.009293   23.082633    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.826429    1.850403   24.431139    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835947    5.537449   11.352539    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.531772    3.697675    9.970515    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.514520    3.698876   12.580157    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.826708    5.540021   13.952182    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818970    5.550216   16.559754    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.509260    3.701386   15.222724    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509005    3.701183   17.849379    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821727    5.551782   19.172226    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.829311    5.549098   21.778485    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511210    3.704850   20.469323    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.500193    3.703773   23.082624    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.850695    5.549090   24.299339    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.902653    1.740409   26.406302    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.217489    3.676688    7.983580    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.952316    5.584436   26.297046    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.156683   -0.130130    8.095439    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.653770   -0.014572    8.094024    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.453381    5.459342   26.293886    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.835055    3.855602    7.989576    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.280450    1.794408   26.406862    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.513246    1.916602   26.414285    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.595976    3.511490    7.992247    ( 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 22:34:35 -5818.516964  -3.51
iter:   2 22:35:49 -5819.394949  -3.09  -2.64
iter:   3 22:37:04 -5818.575770  -3.32  -2.31
iter:   4 22:38:22 -5818.325115  -4.26  -2.64
iter:   5 22:39:40 -5818.323715c -5.82  -3.36
iter:   6 22:40:54 -5818.314316c -5.33  -3.37
iter:   7 22:42:07 -5818.307564c -5.46  -3.45
iter:   8 22:43:29 -5818.306848c -6.20  -3.72
iter:   9 22:45:01 -5818.309412c -6.21  -3.74
iter:  10 22:46:32 -5818.307440c -6.34  -3.78
iter:  11 22:47:48 -5818.309231c -6.07  -4.00
iter:  12 22:49:10 -5818.308273c -6.74  -3.71
iter:  13 22:50:24 -5818.308170c -6.94  -4.21c
iter:  14 22:51:39 -5818.308602c -7.03  -4.07c
iter:  15 22:53:00 -5818.308436c -7.61c -4.34c

Converged after 15 iterations.

Dipole moment: (-84.236806, 11.127555, -0.000286) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +586.118070
Potential:     -638.954264
External:        +0.000000
XC:            -5764.242245
Entropy (-ST):   -0.784493
Local:           -0.837750
--------------------------
Free energy:   -5818.700683
Extrapolated:  -5818.308436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68483    0.86514
  0   430      0.80454    0.37435
  0   431      0.82906    0.30536
  0   432      0.89928    0.16394

  1   429      0.36424    1.89906
  1   430      0.41702    1.83467
  1   431      0.44191    1.79279
  1   432      0.68692    0.85489


Fermi level: 0.65769

No gap

Forces in eV/Ang:
  0 Cu   -0.00145   -0.00057    0.02296
  1 Cu   -0.00268    0.00493   -0.01775
  2 Cu   -0.00385   -0.00025    0.00185
  3 Cu   -0.01832    0.00152    0.02610
  4 Cu   -0.00442    0.00231   -0.00324
  5 Cu    0.00277   -0.00285    0.00201
  6 Cu    0.00008   -0.00279   -0.00017
  7 Cu   -0.00521    0.00093    0.00040
  8 Cu   -0.00216   -0.00188    0.00340
  9 Cu    0.00266   -0.00016    0.00325
 10 Cu    0.00070   -0.00227   -0.00601
 11 Cu   -0.00090   -0.00060    0.00190
 12 Cu    0.00124    0.00014    0.00933
 13 Cu    0.00043   -0.00119    0.00029
 14 Cu    0.00480    0.00003    0.00498
 15 Cu   -0.00058   -0.00312    0.00025
 16 Cu   -0.00034   -0.00254   -0.00227
 17 Cu   -0.01058    0.00142    0.01348
 18 Cu   -0.00273    0.00148    0.00941
 19 Cu    0.00247    0.00511    0.01037
 20 Cu    0.00307    0.00127    0.02565
 21 Cu    0.00463   -0.00066    0.01118
 22 Cu   -0.01025   -0.00056    0.00848
 23 Cu    0.00308    0.00150   -0.00326
 24 Cu   -0.00654    0.00069    0.00345
 25 Cu   -0.00071   -0.00357   -0.01730
 26 Cu   -0.00520    0.00051    0.00258
 27 Cu   -0.01008    0.00295    0.02340
 28 Cu   -0.00583   -0.00017    0.00378
 29 Cu    0.00092    0.00198    0.00834
 30 Cu    0.00263    0.00209    0.00114
 31 Cu   -0.00398   -0.00071   -0.00452
 32 Cu    0.00378    0.00075   -0.00042
 33 Cu    0.00006   -0.00043    0.00333
 34 Cu    0.00265    0.00195    0.00235
 35 Cu    0.00118   -0.00000    0.00078
 36 Cu    0.00149   -0.00031    0.00236
 37 Cu    0.00459    0.00092   -0.00560
 38 Cu   -0.00672   -0.00070    0.00565
 39 Cu    0.00088    0.00273    0.00571
 40 Cu   -0.00169    0.00250    0.00308
 41 Cu   -0.00203   -0.00063    0.00914
 42 Cu    0.00297   -0.00079   -0.00302
 43 Cu    0.00152   -0.00535    0.00765
 44 Cu    0.00224   -0.00125    0.02656
 45 Cu    0.00421    0.00145   -0.01239
 46 Cu   -0.01320   -0.00002    0.01243
 47 Cu    0.00245   -0.00157   -0.00121
 48 Cu   -0.00288   -0.00320   -0.01528
 49 Cu    0.00106   -0.00191   -0.00828
 50 Cu    0.00429    0.00019   -0.00396
 51 Cu   -0.00055    0.00475    0.00085
 52 Cu    0.00090   -0.00035   -0.00174
 53 Cu    0.00804   -0.00005   -0.00430
 54 Cu    0.00184   -0.00053   -0.00319
 55 Cu   -0.00298   -0.00048   -0.00042
 56 Cu    0.01049    0.00042   -0.00163
 57 Cu   -0.00345   -0.00164    0.00365
 58 Cu   -0.00181    0.00478    0.01237
 59 Cu   -0.00296   -0.00009   -0.02591
 60 Cu   -0.00358    0.00328   -0.01405
 61 Cu    0.00387    0.00110   -0.02123
 62 Cu    0.00119   -0.00141   -0.01384
 63 Cu   -0.00187   -0.00556   -0.00310
 64 Cu    0.00110   -0.00031   -0.01020
 65 Cu    0.00067   -0.00004   -0.00479
 66 Cu   -0.00031    0.00045   -0.00150
 67 Cu    0.00521   -0.00004   -0.00222
 68 Cu   -0.00319   -0.00198    0.00061
 69 Cu   -0.00148    0.00051    0.00494
 70 Cu   -0.00087   -0.00437    0.01270
 71 Cu    0.02106   -0.00170   -0.01682
 72 Cl   -0.01067   -0.01579   -0.02497
 73 Cl   -0.00458    0.01065    0.01300
 74 Cl   -0.00034    0.02505   -0.00252
 75 Cl    0.00933   -0.02805   -0.00917
 76 Cl    0.01181    0.01282    0.01677
 77 Cl   -0.00590   -0.01781   -0.02067
 78 Cl   -0.00339    0.04108    0.01325
 79 Cl    0.02192   -0.00104   -0.00488
 80 Cl   -0.00759    0.02091   -0.01595
 81 Cl    0.01572   -0.03353    0.00316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.906419   -0.019804    9.704974    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.616536    1.843570   11.303963    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.205517    1.843152   11.300222    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.264599    0.006371   10.089746    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.284391   -0.000297   12.608067    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209327    1.846598   13.919086    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.596872    1.847860   13.917763    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.909841    0.000929   12.518027    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.900150    0.000810   15.201649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589482    1.850395   16.539999    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203423    1.851510   16.552345    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.280954   -0.000404   15.217573    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279771    0.000871   17.829715    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203725    1.851248   19.190836    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591081    1.850271   19.166790    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896998    0.000916   17.840862    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899288   -0.003935   20.470115    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.599866    1.849994   21.811131    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.206333    1.848599   21.833632    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279125    0.011263   20.435466    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.280405    0.008860   23.036765    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.204242    1.850334   24.441938    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.588530    1.848649   24.427332    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911119   -0.005862   23.089036    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.911440    3.701226    9.945066    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.616519    5.556835   11.305203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204413    5.554242   11.300081    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.286505    3.694517    9.955088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.302404    3.700554   12.567498    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209130    5.554959   13.918398    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.596679    5.555057   13.917725    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.909485    3.701304   12.553485    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.899171    3.699788   15.199106    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.591437    5.551126   16.539151    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202288    5.550800   16.549646    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.286186    3.701292   15.211815    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279438    3.699958   17.829764    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202506    5.550324   19.189866    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587764    5.551037   19.162491    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896209    3.699565   17.838059    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.898705    3.704514   20.468849    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581997    5.552929   21.776062    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204081    5.549775   21.872235    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279855    3.689218   20.436237    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.281070    3.687907   23.036958    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.207877    5.542957   24.683297    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.563334    5.551153   24.299435    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.910014    3.703945   23.086745    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.834732    1.858921   11.350745    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.557525    0.003929   10.089865    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.531495   -0.003733   12.610498    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.827942    1.861202   13.952811    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819567    1.852023   16.561314    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.515129    0.000616   15.226362    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507981    0.000398   17.851751    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.816645    1.850544   19.179028    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.810244    1.847774   21.823375    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511562   -0.005336   20.472948    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.499045   -0.009549   23.088092    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820035    1.850696   24.438561    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835401    5.536043   11.347277    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.527002    3.696271    9.964981    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.515860    3.698711   12.578862    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.828695    5.540373   13.949660    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819070    5.550486   16.559417    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511085    3.701382   15.222414    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509384    3.700979   17.850075    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821190    5.551771   19.172061    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.829225    5.548816   21.781806    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511471    3.704722   20.471716    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.499351    3.703402   23.087431    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.853658    5.548301   24.298656    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.894159    1.725724   26.413177    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.204403    3.684981    7.977879    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.961562    5.595912   26.306875    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.150438   -0.140005    8.091100    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.652807   -0.007821    8.089077    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.461394    5.452072   26.300157    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.825743    3.883628    7.986352    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.273489    1.794222   26.412163    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.504950    1.938762   26.423443    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.586768    3.486103    7.990485    ( 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 22:55:10 -5819.236450  -3.08
iter:   2 22:56:23 -5824.667029  -2.45  -2.34
iter:   3 22:57:37 -5818.719508  -2.76  -1.90
iter:   4 22:58:50 -5818.348106  -4.10  -2.55
iter:   5 23:00:03 -5818.335459c -5.17  -3.12
iter:   6 23:01:18 -5818.317920c -4.86  -3.18
iter:   7 23:02:32 -5818.314979c -5.78  -3.39
iter:   8 23:03:46 -5818.318371c -5.32  -3.46
iter:   9 23:05:01 -5818.311814c -5.70  -3.61
iter:  10 23:06:15 -5818.311406c -6.86  -3.73
iter:  11 23:07:33 -5818.313220c -6.06  -3.82
iter:  12 23:08:47 -5818.311584c -6.67  -3.81
iter:  13 23:10:02 -5818.311986c -7.17  -4.08c
iter:  14 23:11:27 -5818.312171c -6.32  -4.06c
iter:  15 23:13:03 -5818.311579c -7.50c -4.16c

Converged after 15 iterations.

Dipole moment: (-84.359866, 11.170155, 0.003788) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +585.010583
Potential:     -638.126363
External:        +0.000000
XC:            -5763.956837
Entropy (-ST):   -0.783925
Local:           -0.846999
--------------------------
Free energy:   -5818.703541
Extrapolated:  -5818.311579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68245    0.86560
  0   430      0.80502    0.36599
  0   431      0.82592    0.30759
  0   432      0.89622    0.16510

  1   429      0.36209    1.89892
  1   430      0.41571    1.83319
  1   431      0.44022    1.79169
  1   432      0.68463    0.85488


Fermi level: 0.65540

No gap

Forces in eV/Ang:
  0 Cu   -0.00008    0.00016    0.03380
  1 Cu   -0.00772    0.01213   -0.01404
  2 Cu   -0.00154   -0.00126    0.01467
  3 Cu   -0.02325    0.00057    0.01439
  4 Cu   -0.00335    0.00294    0.00673
  5 Cu    0.00434   -0.00417   -0.00058
  6 Cu   -0.00322   -0.00557   -0.00630
  7 Cu   -0.00739    0.00033    0.00671
  8 Cu   -0.00154   -0.00371   -0.00144
  9 Cu    0.00559   -0.00020   -0.00099
 10 Cu   -0.00040   -0.00382   -0.01387
 11 Cu   -0.00542   -0.00029   -0.01013
 12 Cu    0.00151    0.00094    0.01094
 13 Cu   -0.00141   -0.00275    0.00916
 14 Cu    0.01051   -0.00013    0.01317
 15 Cu   -0.00089   -0.00507   -0.00195
 16 Cu   -0.00573   -0.00117   -0.00611
 17 Cu   -0.01707    0.00187    0.02030
 18 Cu   -0.00498    0.00179    0.00497
 19 Cu    0.00235    0.00411    0.01822
 20 Cu    0.00140    0.00711    0.02036
 21 Cu    0.01382   -0.00124    0.01604
 22 Cu   -0.03089   -0.00109   -0.00047
 23 Cu    0.00081   -0.00099   -0.01826
 24 Cu   -0.03324   -0.00001    0.00977
 25 Cu   -0.00462   -0.00888   -0.01208
 26 Cu   -0.00391    0.00215    0.01826
 27 Cu    0.00925    0.00294    0.02232
 28 Cu   -0.01329   -0.00004    0.00895
 29 Cu    0.00249    0.00317    0.00989
 30 Cu   -0.00048    0.00497   -0.00567
 31 Cu   -0.00669   -0.00011    0.00167
 32 Cu    0.00595    0.00205   -0.00997
 33 Cu   -0.00054   -0.00050   -0.00141
 34 Cu    0.00440    0.00344   -0.00340
 35 Cu    0.00223   -0.00071   -0.00499
 36 Cu    0.00270   -0.00127    0.00179
 37 Cu    0.00398    0.00262   -0.00942
 38 Cu   -0.01072   -0.00038    0.01497
 39 Cu    0.00299    0.00445    0.00443
 40 Cu   -0.00693    0.00154    0.00309
 41 Cu   -0.00011   -0.00036    0.00700
 42 Cu    0.00210   -0.00024   -0.00295
 43 Cu    0.00133   -0.00414    0.01214
 44 Cu    0.00118   -0.00738    0.02067
 45 Cu    0.01866    0.00356   -0.01942
 46 Cu   -0.02961    0.00124   -0.00027
 47 Cu   -0.00015    0.00066   -0.01382
 48 Cu   -0.00223   -0.00331   -0.00354
 49 Cu    0.00423   -0.00270   -0.01415
 50 Cu   -0.00131    0.00019    0.00481
 51 Cu   -0.00199    0.00509   -0.00273
 52 Cu    0.00056   -0.00031   -0.01025
 53 Cu    0.01053   -0.00050   -0.01542
 54 Cu    0.00340   -0.00147   -0.00636
 55 Cu   -0.00648   -0.00025    0.00235
 56 Cu    0.02035    0.00057   -0.00675
 57 Cu   -0.00101    0.00045    0.00471
 58 Cu    0.00228    0.00294    0.00316
 59 Cu    0.01283   -0.00044   -0.03155
 60 Cu   -0.00296    0.00444   -0.00155
 61 Cu    0.00918    0.00254   -0.02622
 62 Cu    0.00234   -0.00156   -0.02222
 63 Cu   -0.00384   -0.00580   -0.01031
 64 Cu    0.00143   -0.00055   -0.02015
 65 Cu   -0.00329    0.00025   -0.01572
 66 Cu   -0.00216    0.00118   -0.00542
 67 Cu    0.01083   -0.00021    0.00635
 68 Cu   -0.00272   -0.00206   -0.01350
 69 Cu    0.00069   -0.00182    0.00658
 70 Cu    0.00312   -0.00271    0.00385
 71 Cu   -0.00456    0.00035    0.04833
 72 Cl    0.01017   -0.01924   -0.00597
 73 Cl    0.03665    0.01386   -0.00094
 74 Cl    0.02687    0.02842   -0.06579
 75 Cl    0.00862   -0.03396   -0.00615
 76 Cl    0.01593    0.01572    0.01430
 77 Cl   -0.01777   -0.02360    0.00298
 78 Cl   -0.00506    0.03217    0.01728
 79 Cl    0.01492   -0.00128    0.00475
 80 Cl   -0.00771    0.02401   -0.00808
 81 Cl   -0.00298   -0.02619    0.01460

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.903785   -0.021946    9.703345    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.615554    1.844258   11.298421    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.204824    1.843221   11.295596    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.260995    0.007062   10.089314    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.285145   -0.000317   12.603223    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.211883    1.846481   13.914679    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.599145    1.848019   13.913714    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.911296    0.001234   12.514558    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.901949    0.000812   15.199226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589840    1.850308   16.537904    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.204380    1.851659   16.550001    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.283026   -0.000860   15.214570    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280147   -0.000012   17.829436    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204150    1.851169   19.191596    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591239    1.849870   19.166954    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897394    0.000930   17.840545    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899983   -0.004184   20.472981    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598852    1.849992   21.814796    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.206858    1.848257   21.838306    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279929    0.010576   20.438194    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.281944    0.008928   23.043373    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.200392    1.850367   24.450754    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.584794    1.848983   24.434095    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911316   -0.005105   23.092995    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.906636    3.701337    9.939861    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.615940    5.556439   11.300465    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203342    5.554101   11.294777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278346    3.694534    9.950224    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.303635    3.700616   12.562699    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.211276    5.554603   13.913791    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.599542    5.554622   13.914515    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.910856    3.701108   12.547903    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.901272    3.699384   15.196606    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.592567    5.550845   16.537740    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202946    5.550478   16.547780    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.287100    3.701358   15.208711    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279582    3.700542   17.828914    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203037    5.549981   19.190150    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.588113    5.550842   19.164241    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896251    3.699163   17.838003    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.899026    3.704286   20.471364    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582168    5.553106   21.782985    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203779    5.549578   21.874971    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.280648    3.689354   20.438961    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282304    3.687321   23.043340    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.216249    5.542384   24.688338    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.566701    5.550185   24.309197    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.910189    3.703102   23.089278    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.833380    1.858970   11.343638    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.556958    0.004628   10.083259    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.533093   -0.004367   12.603990    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.830170    1.860249   13.947986    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820405    1.851287   16.559257    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.516764    0.000508   15.222536    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507890    0.000432   17.850897    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.817169    1.850245   19.180065    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.811838    1.847026   21.828397    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511873   -0.005614   20.475203    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.498292   -0.009847   23.093140    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.813225    1.850793   24.444836    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.833717    5.535382   11.340451    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.521487    3.695060    9.956219    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.518130    3.698158   12.574497    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.830735    5.540849   13.944503    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819342    5.551011   16.556545    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513495    3.701384   15.219707    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509844    3.700790   17.849648    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821601    5.551776   19.172855    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.828678    5.548195   21.785387    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512090    3.704251   20.474293    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.498631    3.702991   23.092176    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.857974    5.547548   24.305118    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.885588    1.704854   26.421456    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.193079    3.697118    7.970964    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.971026    5.615346   26.312606    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.148462   -0.157931    8.085347    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.649826    0.002601    8.084788    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.473771    5.439961   26.309692    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.815155    3.922634    7.985392    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.266622    1.793598   26.419830    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.494532    1.968061   26.434123    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.575925    3.452501    7.989931    ( 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 23:15:29 -5818.677070  -3.03
iter:   2 23:17:09 -5818.901101  -2.94  -2.47
iter:   3 23:18:40 -5818.419407  -3.64  -2.50
iter:   4 23:19:55 -5818.351892  -4.89  -2.84
iter:   5 23:21:12 -5818.351166c -6.14  -3.13
iter:   6 23:22:27 -5818.323411c -4.68  -3.13
iter:   7 23:23:43 -5818.319881c -5.67  -3.35
iter:   8 23:24:57 -5818.318197c -5.52  -3.46
iter:   9 23:26:12 -5818.317264c -6.73  -3.60
iter:  10 23:27:27 -5818.319291c -5.85  -3.68
iter:  11 23:28:55 -5818.318035c -6.56  -3.87
iter:  12 23:30:10 -5818.318487c -6.72  -3.98
iter:  13 23:31:27 -5818.318993c -5.97  -3.88
iter:  14 23:32:42 -5818.318357c -6.43  -3.76
iter:  15 23:33:58 -5818.318493c -7.56c -4.44c

Converged after 15 iterations.

Dipole moment: (-84.375683, 11.272367, 0.001559) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +583.343015
Potential:     -636.803260
External:        +0.000000
XC:            -5763.612688
Entropy (-ST):   -0.781267
Local:           -0.854927
--------------------------
Free energy:   -5818.709126
Extrapolated:  -5818.318493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.68025    0.86419
  0   430      0.80712    0.35250
  0   431      0.82362    0.30711
  0   432      0.89271    0.16666

  1   429      0.36014    1.89841
  1   430      0.41337    1.83297
  1   431      0.43953    1.78831
  1   432      0.68224    0.85444


Fermi level: 0.65292

No gap

Forces in eV/Ang:
  0 Cu   -0.00847   -0.00063    0.01105
  1 Cu   -0.00712    0.00983   -0.01216
  2 Cu    0.00096    0.00245    0.00985
  3 Cu    0.01620   -0.00360   -0.05526
  4 Cu   -0.00080    0.00267    0.01728
  5 Cu    0.00348   -0.00374    0.00626
  6 Cu   -0.00462   -0.00486   -0.00109
  7 Cu   -0.01194    0.00079    0.00126
  8 Cu   -0.00103   -0.00381    0.00259
  9 Cu    0.00681   -0.00037    0.00423
 10 Cu   -0.00068   -0.00452   -0.00720
 11 Cu   -0.00562    0.00021   -0.00492
 12 Cu    0.00148    0.00326    0.01129
 13 Cu   -0.00169   -0.00286    0.00938
 14 Cu    0.00995    0.00021    0.01372
 15 Cu   -0.00086   -0.00550   -0.00020
 16 Cu   -0.00698    0.00002   -0.01041
 17 Cu   -0.00698    0.00128    0.01882
 18 Cu   -0.00405    0.00102    0.00545
 19 Cu   -0.00008    0.00448    0.01826
 20 Cu   -0.00602    0.00228    0.01645
 21 Cu    0.01141   -0.00150    0.01608
 22 Cu   -0.02646   -0.00173    0.00493
 23 Cu    0.00033   -0.00160   -0.00641
 24 Cu   -0.03304   -0.00099   -0.00093
 25 Cu   -0.00512   -0.00625   -0.01087
 26 Cu   -0.00141   -0.00152    0.01624
 27 Cu    0.02138    0.00204    0.00710
 28 Cu   -0.01530    0.00078    0.00938
 29 Cu    0.00302    0.00245    0.01668
 30 Cu   -0.00486    0.00508   -0.00274
 31 Cu   -0.00504    0.00105    0.00661
 32 Cu    0.00403    0.00194   -0.00777
 33 Cu   -0.00176   -0.00076    0.00284
 34 Cu    0.00531    0.00394    0.00075
 35 Cu    0.00631   -0.00158    0.00035
 36 Cu    0.00221   -0.00399    0.00491
 37 Cu    0.00312    0.00235   -0.00930
 38 Cu   -0.00770   -0.00065    0.01366
 39 Cu    0.00454    0.00460    0.00491
 40 Cu   -0.00650    0.00080   -0.00118
 41 Cu   -0.00398   -0.00007    0.00227
 42 Cu    0.00497    0.00002    0.00134
 43 Cu   -0.00069   -0.00466    0.01046
 44 Cu   -0.00557   -0.00243    0.01592
 45 Cu   -0.00222    0.00379   -0.01410
 46 Cu   -0.00617    0.00118    0.01645
 47 Cu   -0.00049    0.00117    0.00100
 48 Cu   -0.00500    0.00350    0.00729
 49 Cu   -0.00583   -0.00320   -0.01047
 50 Cu   -0.00380   -0.00044    0.00936
 51 Cu   -0.00173    0.00770    0.00502
 52 Cu    0.00185    0.00114   -0.00352
 53 Cu    0.00993   -0.00043   -0.00901
 54 Cu    0.00579   -0.00168   -0.00405
 55 Cu   -0.00537    0.00022    0.00090
 56 Cu    0.01140    0.00024   -0.00793
 57 Cu    0.00068    0.00239    0.00480
 58 Cu    0.00744    0.00263    0.00243
 59 Cu    0.01722    0.00019   -0.01232
 60 Cu   -0.00441   -0.00069    0.00862
 61 Cu   -0.00044    0.00240   -0.01562
 62 Cu   -0.00398   -0.00151   -0.02978
 63 Cu   -0.00204   -0.00813   -0.00418
 64 Cu    0.00413   -0.00194   -0.01131
 65 Cu   -0.00571   -0.00017   -0.01158
 66 Cu   -0.00072    0.00114   -0.00351
 67 Cu    0.00881   -0.00094    0.00316
 68 Cu    0.00167   -0.00138   -0.00500
 69 Cu    0.00039   -0.00396    0.00481
 70 Cu    0.00801   -0.00160    0.00369
 71 Cu   -0.00096   -0.00134    0.01355
 72 Cl    0.01647   -0.02337   -0.03107
 73 Cl    0.03413    0.01951    0.00293
 74 Cl    0.01225    0.02946   -0.03799
 75 Cl   -0.00307   -0.03019    0.09062
 76 Cl   -0.00183    0.01787    0.02136
 77 Cl   -0.01492   -0.02514   -0.06089
 78 Cl    0.02962    0.04854    0.01461
 79 Cl   -0.01057    0.00068   -0.02253
 80 Cl    0.02433    0.02836   -0.04046
 81 Cl   -0.02240   -0.04474    0.03344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.896542   -0.027837    9.698867    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.612855    1.846152   11.283178    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202918    1.843410   11.282874    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.251083    0.008961   10.088123    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.287218   -0.000375   12.589901    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.218912    1.846161   13.902558    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.605397    1.848456   13.902576    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.915298    0.002073   12.505017    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.906895    0.000814   15.192565    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590825    1.850068   16.532143    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.207012    1.852069   16.543554    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.288725   -0.002113   15.206310    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.281181   -0.002441   17.828669    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205317    1.850953   19.193685    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591673    1.848766   19.167407    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.898484    0.000966   17.839671    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901895   -0.004870   20.480863    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.596064    1.849988   21.824877    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.208303    1.847318   21.851161    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.282140    0.008688   20.445699    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.286175    0.009117   23.061548    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.189805    1.850459   24.474999    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.574518    1.849900   24.452692    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911857   -0.003023   23.103884    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.893424    3.701642    9.925545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.614347    5.555351   11.287434    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200398    5.553715   11.280188    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.255907    3.694582    9.936848    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.307021    3.700787   12.549500    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.217177    5.553623   13.901121    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.607416    5.553427   13.905687    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.914626    3.700569   12.532551    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.907049    3.698272   15.189730    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.595675    5.550073   16.533860    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.204753    5.549592   16.542647    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.289613    3.701539   15.200174    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279978    3.702148   17.826576    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204495    5.549035   19.190932    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.589072    5.550305   19.169054    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896367    3.698058   17.837849    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.899911    3.703658   20.478279    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582639    5.553593   21.802024    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202948    5.549037   21.882497    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.282828    3.689727   20.446451    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.285700    3.685709   23.060891    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.239272    5.540809   24.702202    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.575961    5.547523   24.336042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.910669    3.700786   23.096243    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.829660    1.859103   11.324091    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.555398    0.006548   10.065089    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.537488   -0.006109   12.586090    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.836298    1.857626   13.934718    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822712    1.849261   16.553603    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.521259    0.000211   15.212013    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507638    0.000527   17.848547    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818612    1.849422   19.182918    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.816223    1.844970   21.842209    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512728   -0.006379   20.481405    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.496219   -0.010664   23.107024    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.794498    1.851060   24.462094    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.829083    5.533564   11.321677    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.506319    3.691731    9.932122    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.524375    3.696635   12.562493    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.836344    5.542156   13.930320    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820092    5.552453   16.548647    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.520122    3.701388   15.212262    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511112    3.700272   17.848473    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822731    5.551791   19.175039    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827175    5.546486   21.795238    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513792    3.702956   20.481380    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.496651    3.701859   23.105226    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.869844    5.545477   24.322888    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.862018    1.647458   26.444226    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.161936    3.730499    7.951946    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.997053    5.668795   26.328365    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.143029   -0.207233    8.069526    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.641628    0.031264    8.072992    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.507813    5.406652   26.335913    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.786034    4.029913    7.982750    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.247736    1.791884   26.440917    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.465881    2.048639   26.463496    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.546106    3.360088    7.988410    ( 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 23:36:14 -5825.682476  -2.07
iter:   2 23:37:57 -5877.249632  -1.30  -1.87
iter:   3 23:39:30 -5827.361099  -1.66  -1.45
iter:   4 23:40:48 -5819.409192  -2.76  -1.84
iter:   5 23:42:24 -5818.824495  -3.29  -2.36
iter:   6 23:43:53 -5818.430982  -3.63  -2.55
iter:   7 23:45:12 -5818.546973c -3.90  -2.81
iter:   8 23:46:26 -5818.355986c -4.33  -2.62
iter:   9 23:47:51 -5818.384039c -4.44  -3.00
iter:  10 23:49:21 -5818.347316c -4.40  -2.92
iter:  11 23:50:41 -5818.336078c -5.22  -3.16
iter:  12 23:51:55 -5818.329892c -5.40  -3.35
iter:  13 23:53:12 -5818.335288c -5.46  -3.37
iter:  14 23:54:44 -5818.337503c -5.18  -3.35
iter:  15 23:55:58 -5818.330832c -5.97  -3.33
iter:  16 23:57:13 -5818.328069c -5.55  -3.55
iter:  17 23:58:28 -5818.327794c -5.98  -3.98
iter:  18 00:00:01 -5818.329147c -6.50  -4.00
iter:  19 00:01:20 -5818.328410c -7.30  -4.06c
iter:  20 00:02:35 -5818.328151c -6.98  -4.11c
iter:  21 00:03:50 -5818.328428c -6.80  -4.18c
iter:  22 00:05:05 -5818.328584c -6.99  -4.33c
iter:  23 00:06:25 -5818.328702c -7.90c -4.63c

Converged after 23 iterations.

Dipole moment: (-84.255092, 10.888654, 0.009118) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +579.002106
Potential:     -633.469915
External:        +0.000000
XC:            -5762.599587
Entropy (-ST):   -0.776888
Local:           -0.872861
--------------------------
Free energy:   -5818.717146
Extrapolated:  -5818.328702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.66880    0.85879
  0   430      0.80367    0.32684
  0   431      0.81274    0.30278
  0   432      0.87701    0.17154

  1   429      0.34881    1.89723
  1   430      0.40062    1.83327
  1   431      0.43141    1.77976
  1   432      0.66867    0.85941


Fermi level: 0.64037

No gap

Forces in eV/Ang:
  0 Cu   -0.02365   -0.00050   -0.04033
  1 Cu   -0.01029    0.00974   -0.00776
  2 Cu    0.00310    0.00588   -0.00400
  3 Cu    0.10096   -0.02331   -0.23419
  4 Cu    0.00864    0.00322    0.05416
  5 Cu   -0.00150   -0.00283    0.02037
  6 Cu   -0.00788   -0.00470    0.00599
  7 Cu   -0.02870    0.00057    0.00117
  8 Cu   -0.00018   -0.00441   -0.00021
  9 Cu    0.01117   -0.00060    0.00775
 10 Cu   -0.00160   -0.00624   -0.00058
 11 Cu   -0.00734    0.00160   -0.00621
 12 Cu    0.00152    0.00887    0.01384
 13 Cu   -0.00212   -0.00392    0.01859
 14 Cu    0.00858    0.00109    0.02777
 15 Cu   -0.00109   -0.00691    0.00346
 16 Cu   -0.01237    0.00136   -0.02026
 17 Cu    0.01298   -0.00040    0.00604
 18 Cu    0.00041   -0.00067   -0.00991
 19 Cu   -0.00590    0.00602    0.02170
 20 Cu   -0.02509   -0.00780    0.00984
 21 Cu    0.01002   -0.00180    0.03855
 22 Cu   -0.02198   -0.00479    0.02711
 23 Cu   -0.00392   -0.00441    0.01567
 24 Cu   -0.04816   -0.00939   -0.04805
 25 Cu   -0.01117    0.00060   -0.00480
 26 Cu   -0.00037   -0.00663    0.01353
 27 Cu    0.05908    0.00334   -0.05741
 28 Cu   -0.01929    0.00128    0.02125
 29 Cu    0.00222    0.00101    0.03183
 30 Cu   -0.01590    0.00654   -0.00173
 31 Cu   -0.00711    0.00362    0.03241
 32 Cu   -0.00069    0.00218   -0.01503
 33 Cu   -0.00490   -0.00171    0.00398
 34 Cu    0.00808    0.00498   -0.00124
 35 Cu    0.01564   -0.00384    0.00025
 36 Cu    0.00162   -0.01074    0.01302
 37 Cu    0.00218    0.00264    0.00030
 38 Cu   -0.00360   -0.00091    0.02255
 39 Cu    0.00921    0.00529    0.00473
 40 Cu   -0.00702    0.00086   -0.00945
 41 Cu   -0.00967    0.00016   -0.02188
 42 Cu    0.01112    0.00086   -0.00339
 43 Cu   -0.00548   -0.00607    0.00877
 44 Cu   -0.02218    0.00788    0.00723
 45 Cu   -0.04561    0.00598    0.00607
 46 Cu    0.03803   -0.00225    0.06849
 47 Cu   -0.00519    0.00700    0.03186
 48 Cu   -0.00984    0.01649    0.03384
 49 Cu   -0.02196   -0.00570   -0.00954
 50 Cu   -0.01232    0.00004    0.03026
 51 Cu   -0.00296    0.01453    0.01924
 52 Cu    0.00453    0.00522    0.00034
 53 Cu    0.00808   -0.00028   -0.00830
 54 Cu    0.01287   -0.00198    0.00123
 55 Cu   -0.00293    0.00110    0.00685
 56 Cu   -0.00671    0.00061   -0.02570
 57 Cu    0.00486    0.00605    0.00326
 58 Cu    0.02157   -0.00337    0.00148
 59 Cu    0.03867    0.00466    0.04429
 60 Cu   -0.00499   -0.01108    0.02335
 61 Cu   -0.01516    0.00710   -0.01757
 62 Cu   -0.02051   -0.00169   -0.03479
 63 Cu    0.00017   -0.01378    0.00647
 64 Cu    0.01113   -0.00609   -0.00134
 65 Cu   -0.01266   -0.00169   -0.01876
 66 Cu    0.00228    0.00056   -0.00159
 67 Cu    0.00611   -0.00261    0.00743
 68 Cu    0.01058    0.00018    0.00206
 69 Cu   -0.00116   -0.00750   -0.00064
 70 Cu    0.02157    0.00164    0.00429
 71 Cu    0.00491   -0.00321   -0.03770
 72 Cl    0.06225   -0.03004   -0.09202
 73 Cl    0.02013    0.01914    0.03034
 74 Cl   -0.00476    0.05830   -0.02894
 75 Cl   -0.01382   -0.04798    0.21885
 76 Cl   -0.01195    0.03797    0.01505
 77 Cl   -0.04755   -0.04614   -0.16273
 78 Cl    0.09918    0.06892    0.06666
 79 Cl   -0.06493    0.00475   -0.07655
 80 Cl    0.04917    0.02577   -0.12242
 81 Cl   -0.05435   -0.05906    0.10804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.882554   -0.038099    9.692665    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.606547    1.849606   11.257499    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.198705    1.844234   11.260419    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.238093    0.010919   10.073117    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.290528   -0.000340   12.570082    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.230910    1.845719   13.882866    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.615688    1.849218   13.885047    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.919899    0.003726   12.490332    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.915964    0.000836   15.182071    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.592715    1.849680   16.523505    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.211877    1.852798   16.531988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.298774   -0.004416   15.191975    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.283089   -0.006617   17.827911    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207510    1.850576   19.196482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.592159    1.846885   19.169772    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.900467    0.001030   17.838531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.904699   -0.005816   20.492944    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592700    1.850061   21.841824    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.211072    1.845672   21.870555    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.285395    0.005360   20.460056    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.291722    0.009342   23.094492    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.170505    1.850370   24.517955    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.558202    1.851119   24.487943    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.912452    0.000525   23.123666    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.869369    3.701712    9.898989    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.609899    5.553894   11.266459    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194164    5.552360   11.256035    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.221020    3.695270    9.909892    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.311966    3.701073   12.526712    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.227393    5.551581   13.880731    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.620107    5.551381   13.891844    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.920054    3.699623   12.509374    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.917004    3.696147   15.178114    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.601055    5.548487   16.528459    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.208444    5.547927   16.532786    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.294808    3.701748   15.185274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280394    3.704735   17.823463    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.207094    5.547280   19.190851    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.591148    5.549292   19.179332    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896957    3.695984   17.837732    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.901226    3.702446   20.488953    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582164    5.554417   21.834813    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.201791    5.548097   21.893466    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.286002    3.690337   20.460456    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.289883    3.682963   23.093271    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.275145    5.538952   24.723523    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.595815    5.543093   24.387698    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.911144    3.697241   23.110287    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.821647    1.861680   11.290484    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.550278    0.009263   10.035132    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.544002   -0.009101   12.555909    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.847242    1.853458   13.911374    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.827563    1.845638   16.542825    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.529367   -0.000291   15.192119    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507980    0.000761   17.842835    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.821681    1.847927   19.187672    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.821947    1.841334   21.866097    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.514847   -0.007177   20.490262    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.493728   -0.012768   23.129863    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.763461    1.851664   24.495766    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819799    5.528369   11.289563    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.476837    3.686749    9.889747    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.532892    3.693672   12.540455    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.846515    5.544003   13.905199    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822178    5.555001   16.534373    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.531796    3.701195   15.197582    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514158    3.699215   17.844700    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.824714    5.551791   19.178156    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.825445    5.543506   21.813236    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.517051    3.700071   20.491598    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.494370    3.700361   23.127173    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.893857    5.541554   24.346058    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.825732    1.543698   26.479424    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.108227    3.790883    7.920585    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.037942    5.769848   26.359250    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.136625   -0.300183    8.057687    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.624675    0.085151    8.053868    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.566767    5.343515   26.372568    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.741917    4.224986    7.982592    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.212235    1.788956   26.473693    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.417045    2.191542   26.507768    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.492926    3.193874    7.995117    ( 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 00:08:33 -5842.572333  -1.60
iter:   2 00:09:50 -6218.938135  +0.49  -1.57
iter:   3 00:11:05 -5859.914615  -0.38  -0.91
iter:   4 00:12:20 -5822.106759  -1.68  -1.56
iter:   5 00:13:47 -5820.525882  -2.95  -2.09
iter:   6 00:15:08 -5819.056861  -2.87  -2.20
iter:   7 00:16:23 -5819.137435  -3.10  -2.43
iter:   8 00:17:45 -5818.620556  -3.76  -2.34
iter:   9 00:19:16 -5818.761289  -3.73  -2.58
iter:  10 00:20:30 -5818.437670c -3.37  -2.46
iter:  11 00:21:47 -5818.489270c -4.11  -2.67
iter:  12 00:23:00 -5818.507379c -4.33  -2.63
iter:  13 00:24:14 -5818.378073c -3.87  -2.63
iter:  14 00:25:28 -5818.355681c -4.83  -3.03
iter:  15 00:26:40 -5818.374995c -4.55  -3.18
iter:  16 00:27:57 -5818.346858c -4.86  -2.98
iter:  17 00:29:16 -5818.350409c -5.70  -3.23
iter:  18 00:30:40 -5818.346546c -5.20  -3.21
iter:  19 00:32:03 -5818.345385c -5.84  -3.52
iter:  20 00:33:26 -5818.344497c -6.20  -3.45
iter:  21 00:34:44 -5818.348642c -5.30  -3.57
iter:  22 00:35:59 -5818.346811c -6.97  -3.47
iter:  23 00:37:26 -5818.344886c -5.63  -3.53
iter:  24 00:38:41 -5818.344904c -6.12  -3.75
iter:  25 00:39:54 -5818.345395c -6.33  -3.76
iter:  26 00:41:14 -5818.344762c -7.07  -4.04c
iter:  27 00:42:29 -5818.344546c -7.55c -4.14c

Converged after 27 iterations.

Dipole moment: (-83.448622, 8.018098, 0.020690) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +572.740520
Potential:     -628.780661
External:        +0.000000
XC:            -5761.006985
Entropy (-ST):   -0.782344
Local:           -0.906247
--------------------------
Free energy:   -5818.735718
Extrapolated:  -5818.344546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.65053    0.82866
  0   430      0.77846    0.32893
  0   431      0.80312    0.26663
  0   432      0.84930    0.17671

  1   429      0.32811    1.89350
  1   430      0.37753    1.83118
  1   431      0.41533    1.76282
  1   432      0.64163    0.87214


Fermi level: 0.61592

No gap

Forces in eV/Ang:
  0 Cu   -0.01399    0.00372   -0.09115
  1 Cu   -0.01735    0.00375   -0.00064
  2 Cu    0.00493    0.01111   -0.01889
  3 Cu    0.14716   -0.03869   -0.31901
  4 Cu    0.01495    0.00591    0.05486
  5 Cu   -0.01040   -0.00327    0.02262
  6 Cu   -0.01379   -0.00427    0.00129
  7 Cu   -0.04346    0.00034   -0.01070
  8 Cu   -0.00198   -0.00623   -0.00272
  9 Cu    0.01873   -0.00151    0.01300
 10 Cu   -0.00239   -0.01008    0.01299
 11 Cu   -0.01126    0.00430    0.00133
 12 Cu    0.00323    0.01798    0.01465
 13 Cu   -0.00303   -0.00631    0.02343
 14 Cu    0.00824    0.00281    0.03623
 15 Cu   -0.00049   -0.01007    0.00479
 16 Cu   -0.01754    0.00195   -0.02852
 17 Cu    0.03732   -0.00222    0.00806
 18 Cu    0.00345   -0.00287   -0.01401
 19 Cu   -0.01527    0.00979    0.02475
 20 Cu   -0.03838   -0.01244   -0.01967
 21 Cu    0.01716   -0.00218    0.07449
 22 Cu   -0.01536   -0.01380    0.05945
 23 Cu   -0.01010   -0.00720    0.03552
 24 Cu   -0.06842   -0.02670   -0.12984
 25 Cu   -0.02126    0.00644    0.00386
 26 Cu    0.00030   -0.01202    0.01575
 27 Cu    0.09288    0.00877   -0.17998
 28 Cu   -0.02831    0.00348    0.02653
 29 Cu   -0.00091    0.00081    0.03511
 30 Cu   -0.03135    0.00756   -0.01408
 31 Cu   -0.01339    0.00645    0.04636
 32 Cu   -0.00996    0.00410   -0.01740
 33 Cu   -0.00852   -0.00228    0.00525
 34 Cu    0.01221    0.00767    0.00074
 35 Cu    0.02776   -0.00752    0.00622
 36 Cu    0.00440   -0.02129    0.02095
 37 Cu    0.00143    0.00412    0.00790
 38 Cu   -0.00044   -0.00160    0.01887
 39 Cu    0.01610    0.00777    0.00153
 40 Cu   -0.00581    0.00146   -0.01451
 41 Cu   -0.01312    0.00132   -0.03678
 42 Cu    0.01786    0.00187    0.00392
 43 Cu   -0.01292   -0.00905    0.00513
 44 Cu   -0.03231    0.01154   -0.02687
 45 Cu   -0.06893    0.01268    0.04424
 46 Cu    0.06529   -0.00521    0.05254
 47 Cu   -0.01183    0.01111    0.06076
 48 Cu   -0.00639    0.01988    0.06659
 49 Cu   -0.03723   -0.01105    0.00350
 50 Cu   -0.02693   -0.00003    0.04873
 51 Cu   -0.00958    0.02765    0.02827
 52 Cu    0.00676    0.01220    0.00899
 53 Cu    0.00514    0.00005    0.00143
 54 Cu    0.02194   -0.00258    0.00761
 55 Cu   -0.00168    0.00316    0.00545
 56 Cu   -0.02780    0.00134   -0.03820
 57 Cu    0.00862    0.00926    0.00368
 58 Cu    0.03513   -0.00288   -0.00728
 59 Cu    0.06951    0.01952    0.11017
 60 Cu    0.00200   -0.01328    0.04639
 61 Cu   -0.01271    0.02274   -0.06366
 62 Cu   -0.04314    0.00054   -0.04746
 63 Cu   -0.00198   -0.02416    0.01035
 64 Cu    0.02047   -0.01359    0.01571
 65 Cu   -0.02379   -0.00374   -0.02298
 66 Cu    0.00431   -0.00033   -0.00023
 67 Cu    0.00305   -0.00577    0.01023
 68 Cu    0.02003    0.00121    0.00048
 69 Cu   -0.00523   -0.00975   -0.00589
 70 Cu    0.03576    0.00109   -0.00512
 71 Cu   -0.05761    0.00185    0.02138
 72 Cl    0.12966   -0.03759   -0.17516
 73 Cl    0.01464    0.03062    0.06254
 74 Cl    0.00950    0.06122   -0.14523
 75 Cl    0.01159   -0.04789    0.31234
 76 Cl   -0.04615    0.06770    0.01476
 77 Cl   -0.07384   -0.06978   -0.23878
 78 Cl    0.19541    0.07559    0.20678
 79 Cl   -0.12001    0.02405   -0.13190
 80 Cl    0.07954    0.02083   -0.24094
 81 Cl   -0.11294   -0.09967    0.26999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.868566   -0.048362    9.686463    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.600239    1.853061   11.231820    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.194491    1.845058   11.237964    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.225103    0.012877   10.058110    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.293839   -0.000305   12.550264    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.242909    1.845278   13.863173    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.625980    1.849979   13.867517    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.924500    0.005378   12.475648    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.925033    0.000857   15.171578    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.594606    1.849292   16.514866    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.216742    1.853526   16.520421    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.308824   -0.006719   15.177640    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.284998   -0.010793   17.827152    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209702    1.850199   19.199279    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.592644    1.845005   19.172137    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.902451    0.001095   17.837392    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.907504   -0.006762   20.505025    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589336    1.850133   21.858771    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.213841    1.844026   21.889950    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.288650    0.002032   20.474413    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.297269    0.009568   23.127436    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.151204    1.850282   24.560912    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.541886    1.852339   24.523194    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.913046    0.004072   23.143448    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.845313    3.701781    9.872433    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.605451    5.552437   11.245485    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187931    5.551005   11.231882    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.186132    3.695957    9.882937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.316910    3.701358   12.503924    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.237608    5.549538   13.860341    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.632798    5.549335   13.878000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.925482    3.698678   12.486198    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.926959    3.694023   15.166499    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.606434    5.546902   16.523058    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.212134    5.546263   16.522925    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.300002    3.701957   15.170373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280809    3.707321   17.820351    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.209693    5.545524   19.190770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.593225    5.548279   19.189610    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897548    3.693910   17.837614    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902540    3.701234   20.499626    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581689    5.555241   21.867602    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.200633    5.547158   21.904435    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.289175    3.690948   20.474461    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.294067    3.680218   23.125651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.311019    5.537096   24.744844    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.615668    5.538663   24.439353    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.911619    3.693697   23.124330    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.813634    1.864257   11.256877    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.545157    0.011979   10.005174    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.550516   -0.012092   12.525728    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.858187    1.849291   13.888031    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.832414    1.842015   16.532048    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.537475   -0.000792   15.172226    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508322    0.000994   17.837123    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.824750    1.846432   19.192425    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.827670    1.837698   21.889985    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.516965   -0.007975   20.499120    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.491238   -0.014873   23.152702    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.732423    1.852267   24.529438    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.810514    5.523175   11.257450    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.447355    3.681767    9.847373    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.541408    3.690710   12.518417    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.856686    5.545850   13.880077    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.824265    5.557549   16.520098    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.543469    3.701002   15.182903    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.517204    3.698157   17.840928    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.826697    5.551792   19.181273    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.823716    5.540526   21.831234    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.520311    3.697186   20.501816    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.492089    3.698863   23.149121    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.917870    5.537632   24.369228    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.789445    1.439938   26.514622    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.054517    3.851266    7.889224    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.078831    5.870900   26.390134    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.130220   -0.393133    8.045848    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.607722    0.139037    8.034743    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.625720    5.280379   26.409223    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.697801    4.420060    7.982435    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.176733    1.786028   26.506469    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.368208    2.334446   26.552039    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.439746    3.027660    8.001825    ( 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 00:44:35 -5833.708913  -1.67
iter:   2 00:45:50 -5987.902867  -0.30  -1.68
iter:   3 00:47:11 -5847.031694  -1.02  -1.16
iter:   4 00:48:24 -5820.848246  -2.06  -1.62
iter:   5 00:49:42 -5820.035181  -3.14  -2.20
iter:   6 00:50:56 -5819.223422  -3.30  -2.27
iter:   7 00:52:10 -5819.971276  -2.64  -2.37
iter:   8 00:53:25 -5818.630007  -3.15  -2.18
iter:   9 00:54:43 -5818.441829  -3.80  -2.51
iter:  10 00:55:57 -5818.564672c -3.90  -2.76
iter:  11 00:57:10 -5818.384077c -4.06  -2.58
iter:  12 00:58:24 -5818.437186c -4.66  -2.88
iter:  13 00:59:49 -5818.396029c -5.13  -2.74
iter:  14 01:01:04 -5818.357873c -4.46  -2.86
iter:  15 01:02:18 -5818.351540c -5.21  -3.13
iter:  16 01:03:33 -5818.362723c -5.07  -3.20
iter:  17 01:04:57 -5818.360835c -4.87  -3.06
iter:  18 01:06:25 -5818.347096c -4.74  -3.14
iter:  19 01:08:08 -5818.345086c -5.85  -3.44
iter:  20 01:09:44 -5818.344919c -5.41  -3.73
iter:  21 01:11:06 -5818.345827c -6.05  -3.77
iter:  22 01:12:20 -5818.345130c -6.63  -3.78
iter:  23 01:13:36 -5818.344325c -6.45  -4.07c
iter:  24 01:15:13 -5818.344434c -7.69c -4.22c

Converged after 24 iterations.

Dipole moment: (-81.850207, 3.748738, 0.059966) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +564.070439
Potential:     -622.034702
External:        +0.000000
XC:            -5759.017747
Entropy (-ST):   -0.817264
Local:           -0.953791
--------------------------
Free energy:   -5818.753066
Extrapolated:  -5818.344434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.61397    0.78760
  0   430      0.69065    0.46362
  0   431      0.77378    0.23229
  0   432      0.78931    0.20225

  1   429      0.28910    1.88721
  1   430      0.33693    1.82412
  1   431      0.38004    1.74158
  1   432      0.57819    0.96322


Fermi level: 0.57083

No gap

Forces in eV/Ang:
  0 Cu   -0.00420    0.01243   -0.18712
  1 Cu   -0.02395    0.00327    0.01105
  2 Cu    0.00824    0.01522   -0.01864
  3 Cu    0.21195   -0.06487   -0.43527
  4 Cu    0.02207    0.01032    0.06576
  5 Cu   -0.02005   -0.00197    0.03712
  6 Cu   -0.02164   -0.00341    0.00731
  7 Cu   -0.05946   -0.00060   -0.01338
  8 Cu   -0.00382   -0.00789    0.00013
  9 Cu    0.02673   -0.00218    0.02105
 10 Cu   -0.00329   -0.01330    0.02880
 11 Cu   -0.01672    0.00664    0.01380
 12 Cu    0.00486    0.02699    0.01654
 13 Cu   -0.00406   -0.00884    0.02860
 14 Cu    0.00750    0.00495    0.04589
 15 Cu   -0.00011   -0.01285    0.00648
 16 Cu   -0.02238    0.00281   -0.03270
 17 Cu    0.06145   -0.00543    0.00672
 18 Cu    0.00660   -0.00514   -0.02318
 19 Cu   -0.02483    0.01342    0.03172
 20 Cu   -0.05159   -0.01482   -0.05529
 21 Cu    0.02667    0.00168    0.14870
 22 Cu   -0.00118   -0.02743    0.10981
 23 Cu   -0.01581   -0.01020    0.05211
 24 Cu   -0.09120   -0.05913   -0.27860
 25 Cu   -0.03313    0.01066    0.02409
 26 Cu    0.00076   -0.01773    0.03629
 27 Cu    0.13664    0.01451   -0.39069
 28 Cu   -0.03613    0.00681    0.04253
 29 Cu   -0.00422   -0.00066    0.04939
 30 Cu   -0.04838    0.00692   -0.01342
 31 Cu   -0.02246    0.00856    0.07002
 32 Cu   -0.01971    0.00630   -0.01513
 33 Cu   -0.01283   -0.00303    0.00769
 34 Cu    0.01620    0.00999    0.00600
 35 Cu    0.03967   -0.01118    0.01771
 36 Cu    0.00688   -0.03145    0.02946
 37 Cu    0.00022    0.00592    0.01659
 38 Cu    0.00270   -0.00201    0.01449
 39 Cu    0.02271    0.01027   -0.00001
 40 Cu   -0.00365    0.00117   -0.01490
 41 Cu   -0.01598    0.00171   -0.05652
 42 Cu    0.02491    0.00346    0.00785
 43 Cu   -0.02095   -0.01153    0.00509
 44 Cu   -0.04223    0.01146   -0.06453
 45 Cu   -0.09406    0.02070    0.08982
 46 Cu    0.10007   -0.01340    0.04483
 47 Cu   -0.01980    0.01527    0.08637
 48 Cu   -0.00392    0.02406    0.11670
 49 Cu   -0.06891   -0.02151   -0.01413
 50 Cu   -0.03832   -0.00060    0.07736
 51 Cu   -0.01692    0.04285    0.05070
 52 Cu    0.00807    0.01907    0.02061
 53 Cu    0.00123    0.00042    0.01666
 54 Cu    0.03082   -0.00345    0.01525
 55 Cu   -0.00020    0.00497    0.00508
 56 Cu   -0.05065    0.00312   -0.05330
 57 Cu    0.01199    0.01301    0.00851
 58 Cu    0.04992   -0.00318   -0.01805
 59 Cu    0.10168    0.04272    0.18061
 60 Cu    0.01092   -0.02054    0.06913
 61 Cu    0.00987    0.07240   -0.20781
 62 Cu   -0.06503    0.00289   -0.04752
 63 Cu   -0.00500   -0.03532    0.02639
 64 Cu    0.02991   -0.02080    0.03498
 65 Cu   -0.03710   -0.00554   -0.02172
 66 Cu    0.00621   -0.00126    0.00243
 67 Cu   -0.00037   -0.00899    0.01455
 68 Cu    0.02849    0.00310   -0.00276
 69 Cu   -0.00973   -0.01141   -0.00684
 70 Cu    0.05284    0.00064   -0.01695
 71 Cu   -0.13216    0.01825    0.10613
 72 Cl    0.23416   -0.03065   -0.30134
 73 Cl   -0.02132    0.03784    0.16363
 74 Cl    0.02003    0.03288   -0.31538
 75 Cl    0.06209   -0.02685    0.45900
 76 Cl   -0.09637    0.10386    0.06605
 77 Cl   -0.10301   -0.07968   -0.34442
 78 Cl    0.31885    0.10169    0.48715
 79 Cl   -0.17917    0.05964   -0.20138
 80 Cl    0.07901   -0.01391   -0.40574
 81 Cl   -0.20804   -0.19600    0.55991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.855086   -0.058346    9.681309    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.593360    1.856558   11.206597    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.189822    1.845974   11.216031    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.211749    0.014502   10.043185    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.296801   -0.000123   12.530746    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.254666    1.844832   13.843813    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.635954    1.850705   13.850523    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.928410    0.007073   12.461827    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.934053    0.000846   15.161558    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.596593    1.848894   16.506746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.221698    1.854209   16.508795    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.318747   -0.009048   15.163618    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.286985   -0.014919   17.826620    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211936    1.849789   19.201595    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.593071    1.843163   19.174889    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.904438    0.001114   17.836271    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.910151   -0.007707   20.516632    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586096    1.850240   21.875779    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.216590    1.842414   21.908411    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.291731   -0.001165   20.489156    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.302519    0.010151   23.160135    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.132033    1.850159   24.604227    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.526368    1.853230   24.559374    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.913535    0.007626   23.162736    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.821232    3.701369    9.844421    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.600409    5.550986   11.225303    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.181162    5.549531   11.208859    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.152430    3.697001    9.853646    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.321356    3.701657   12.481350    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.247651    5.547454   13.840424    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.645085    5.547294   13.864656    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.930241    3.697677   12.464162    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.936752    3.691910   15.155232    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.611758    5.545277   16.518115    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.216016    5.544612   16.512886    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.305321    3.702142   15.155654    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.281247    3.709832   17.817514    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.212361    5.543796   19.190097    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.595244    5.547251   19.200177    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.898251    3.691864   17.837531    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.903788    3.700061   20.510014    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580932    5.556047   21.900304    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.199534    5.546226   21.914558    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.292159    3.691454   20.488758    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.297983    3.677088   23.157979    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.346114    5.535681   24.765153    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.635487    5.534308   24.490302    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.911957    3.690254   23.138213    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.805452    1.867264   11.223722    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.539225    0.014322    9.975538    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.556594   -0.015037   12.496189    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.868921    1.845445   13.864630    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.837415    1.838392   16.520984    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.545654   -0.001287   15.152040    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508903    0.001239   17.830807    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.827920    1.844924   19.196886    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.833056    1.834106   21.913857    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.519133   -0.008702   20.507297    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.488981   -0.016923   23.174731    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.702249    1.853232   24.563059    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.801153    5.517551   11.225715    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.418049    3.677779    9.802787    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.549188    3.687709   12.496385    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.866653    5.547417   13.854854    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.826551    5.560071   16.505614    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.555074    3.700758   15.167741    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.520426    3.697060   17.836505    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.828748    5.551784   19.184135    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.822132    5.537533   21.848871    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.523534    3.694267   20.511313    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.490124    3.697322   23.170401    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.941248    5.533974   24.392871    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.755309    1.336082   26.547408    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.000595    3.911943    7.859814    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.118866    5.972732   26.418430    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.126491   -0.487123    8.035878    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.589849    0.194008    8.017042    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.683902    5.216250   26.444258    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.656427    4.615671    7.987402    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.141927    1.783597   26.538816    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.319128    2.476395   26.593565    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.386844    2.860319    8.013768    ( 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 01:17:15 -5837.536985  -1.67
iter:   2 01:18:30 -6145.568060  +0.30  -1.60
iter:   3 01:19:55 -5861.383651  -0.46  -0.97
iter:   4 01:21:11 -5820.757560  -1.77  -1.55
iter:   5 01:22:39 -5819.915913  -2.99  -2.18
iter:   6 01:23:54 -5819.390890  -3.40  -2.24
iter:   7 01:25:07 -5819.882900  -2.75  -2.33
iter:   8 01:26:21 -5818.506454  -3.34  -2.19
iter:   9 01:27:37 -5818.859211  -3.39  -2.68
iter:  10 01:28:51 -5818.867685c -4.44  -2.40
iter:  11 01:30:05 -5818.802869c -4.89  -2.38
iter:  12 01:31:25 -5818.386070  -4.06  -2.41
iter:  13 01:32:46 -5818.367865  -4.03  -2.86
iter:  14 01:34:03 -5818.352702c -5.14  -3.03
iter:  15 01:35:26 -5818.359248c -4.72  -3.14
iter:  16 01:36:43 -5818.347269c -5.01  -3.12
iter:  17 01:37:57 -5818.353393c -5.53  -3.46
iter:  18 01:39:26 -5818.350423c -5.42  -3.31
iter:  19 01:40:47 -5818.346965c -6.47  -3.41
iter:  20 01:42:13 -5818.347074c -5.30  -3.64
iter:  21 01:43:28 -5818.346647c -6.32  -3.66
iter:  22 01:45:01 -5818.346536c -6.49  -4.09c
iter:  23 01:46:33 -5818.346416c -6.76  -4.15c
iter:  24 01:47:47 -5818.346541c -7.63c -4.19c

Converged after 24 iterations.

Dipole moment: (-79.476933, -0.369563, 0.093680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +554.447733
Potential:     -614.397405
External:        +0.000000
XC:            -5756.976143
Entropy (-ST):   -0.846796
Local:           -0.997328
--------------------------
Free energy:   -5818.769939
Extrapolated:  -5818.346541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.56723    0.76984
  0   430      0.58865    0.67120
  0   431      0.72224    0.23448
  0   432      0.74594    0.18969

  1   429      0.24575    1.87938
  1   430      0.28908    1.81987
  1   431      0.33963    1.71807
  1   432      0.48074    1.19553


Fermi level: 0.52036

No gap

Forces in eV/Ang:
  0 Cu    0.00728    0.02477   -0.27186
  1 Cu   -0.02532    0.00109    0.00192
  2 Cu    0.01380    0.01892   -0.03748
  3 Cu    0.26771   -0.08832   -0.54509
  4 Cu    0.03186    0.01393    0.07518
  5 Cu   -0.03018   -0.00052    0.04284
  6 Cu   -0.02917   -0.00353    0.00449
  7 Cu   -0.07251   -0.00459   -0.01986
  8 Cu   -0.00591   -0.00875    0.00004
  9 Cu    0.03452   -0.00297    0.02378
 10 Cu   -0.00435   -0.01648    0.04030
 11 Cu   -0.02136    0.00886    0.02197
 12 Cu    0.00622    0.03584    0.01591
 13 Cu   -0.00511   -0.01114    0.03201
 14 Cu    0.00822    0.00722    0.05285
 15 Cu    0.00069   -0.01545    0.00582
 16 Cu   -0.02632    0.00360   -0.03627
 17 Cu    0.08456   -0.00900    0.00758
 18 Cu    0.00928   -0.00711   -0.02938
 19 Cu   -0.03372    0.01709    0.03483
 20 Cu   -0.06216   -0.01865   -0.08776
 21 Cu    0.03574    0.01236    0.24547
 22 Cu    0.01035   -0.04769    0.17734
 23 Cu   -0.01854   -0.01174    0.07125
 24 Cu   -0.10338   -0.09058   -0.38325
 25 Cu   -0.04301    0.00991    0.02770
 26 Cu    0.00351   -0.02498    0.03621
 27 Cu    0.18277    0.00983   -0.55962
 28 Cu   -0.04444    0.00935    0.05302
 29 Cu   -0.00763   -0.00115    0.05400
 30 Cu   -0.06354    0.00684   -0.02054
 31 Cu   -0.03263    0.00791    0.08366
 32 Cu   -0.02825    0.00926   -0.01297
 33 Cu   -0.01681   -0.00319    0.00480
 34 Cu    0.01944    0.01210    0.00799
 35 Cu    0.05111   -0.01420    0.02625
 36 Cu    0.01025   -0.04124    0.03434
 37 Cu   -0.00100    0.00753    0.02477
 38 Cu    0.00550   -0.00223    0.00735
 39 Cu    0.02914    0.01256   -0.00203
 40 Cu   -0.00061    0.00081   -0.01475
 41 Cu   -0.01729    0.00153   -0.07292
 42 Cu    0.03171    0.00519    0.01509
 43 Cu   -0.02825   -0.01395    0.00193
 44 Cu   -0.04899    0.01131   -0.09873
 45 Cu   -0.12248    0.02747    0.14502
 46 Cu    0.13585   -0.02600    0.05297
 47 Cu   -0.02635    0.01728    0.11273
 48 Cu   -0.00603    0.03084    0.14518
 49 Cu   -0.08539   -0.04259   -0.03017
 50 Cu   -0.04948    0.00178    0.09749
 51 Cu   -0.02389    0.05548    0.06302
 52 Cu    0.00980    0.02571    0.02683
 53 Cu   -0.00290    0.00064    0.03106
 54 Cu    0.03949   -0.00470    0.02173
 55 Cu    0.00001    0.00668    0.00291
 56 Cu   -0.07283    0.00545   -0.06644
 57 Cu    0.01478    0.01538    0.01270
 58 Cu    0.06217   -0.00302   -0.02662
 59 Cu    0.13981    0.06989    0.25233
 60 Cu    0.01686   -0.02599    0.06464
 61 Cu    0.02995    0.14491   -0.33854
 62 Cu   -0.08507    0.00755   -0.05213
 63 Cu   -0.00879   -0.04434    0.03612
 64 Cu    0.03968   -0.02807    0.04983
 65 Cu   -0.05075   -0.00833   -0.01984
 66 Cu    0.00721   -0.00207    0.00333
 67 Cu   -0.00367   -0.01247    0.01872
 68 Cu    0.03501    0.00456   -0.00098
 69 Cu   -0.01451   -0.01191   -0.00801
 70 Cu    0.06770   -0.00130   -0.02688
 71 Cu   -0.19868    0.04558    0.19872
 72 Cl    0.33535   -0.04899   -0.44210
 73 Cl   -0.04958    0.02364    0.25310
 74 Cl    0.02160   -0.01715   -0.48216
 75 Cl    0.14096    0.00696    0.56098
 76 Cl   -0.16209    0.15197    0.08864
 77 Cl   -0.15034   -0.07079   -0.45189
 78 Cl    0.39694    0.01195    0.73994
 79 Cl   -0.23362    0.10764   -0.27261
 80 Cl    0.07892   -0.03628   -0.57379
 81 Cl   -0.29895   -0.18049    0.81197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.850555   -0.059758    9.701135    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.587349    1.859332   11.199155    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.186316    1.846744   11.214141    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.206427    0.012722   10.028205    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.295213    0.000883   12.529738    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.257593    1.844685   13.840707    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.636860    1.850020   13.848737    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.924523    0.007830   12.466804    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.936181    0.000402   15.161977    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.597988    1.848857   16.507090    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.223495    1.853909   16.502328    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.320696   -0.009960   15.159252    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.287930   -0.015972   17.829488    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212827    1.849363   19.200304    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.594046    1.842856   19.179604    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.904817    0.000422   17.835943    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909326   -0.007633   20.516076    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582601    1.850916   21.883474    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.216686    1.842665   21.909474    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.292446   -0.001413   20.498325    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.302659    0.010016   23.175010    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.129307    1.849882   24.620079    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.520704    1.851713   24.574415    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.913333    0.009103   23.162702    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.810683    3.700425    9.839416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.595086    5.549467   11.222000    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.176491    5.548367   11.209947    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.148792    3.698813    9.849054    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.317609    3.701529   12.479636    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.250076    5.546574   13.839184    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.646771    5.547361   13.863925    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.927218    3.696736   12.464435    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.939752    3.691442   15.152802    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.612889    5.544443   16.519172    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.218544    5.544434   16.508212    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.307551    3.702076   15.151907    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.281494    3.710295   17.818263    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.214152    5.543593   19.184425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.594193    5.546777   19.207772    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.899178    3.691805   17.838722    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902743    3.699718   20.511121    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.578956    5.555895   21.911287    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.199780    5.545859   21.908656    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.292528    3.691028   20.496557    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.297670    3.676452   23.174514    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.351490    5.537971   24.751971    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.638207    5.533612   24.510496    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.911496    3.689401   23.139395    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.799321    1.869262   11.212060    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.535642    0.011966    9.966692    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.556071   -0.015227   12.489565    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.870987    1.845531   13.856095    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.839968    1.837058   16.514339    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.549850   -0.001395   15.141789    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510729    0.001264   17.824398    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.828589    1.844369   19.196401    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.836166    1.833541   21.916831    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.519787   -0.008420   20.505968    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.489466   -0.017166   23.176818    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.698277    1.854085   24.565940    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.795080    5.515546   11.215011    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.410164    3.682390    9.782413    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.548657    3.686260   12.485765    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.868129    5.546589   13.844851    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.828378    5.560848   16.496601    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.558148    3.700322   15.158780    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.522186    3.696651   17.830745    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.831002    5.551754   19.183898    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.821751    5.536250   21.853529    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.524466    3.692880   20.510535    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.491098    3.696659   23.173924    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.952383    5.534410   24.397931    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.756006    1.302321   26.541149    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.991375    3.930039    7.862277    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.114745    6.011772   26.418490    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.145337   -0.525527    8.050634    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.577085    0.216483    8.019787    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.700447    5.191554   26.440542    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.658761    4.670343    8.007069    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.136562    1.784234   26.544401    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.309953    2.513938   26.590118    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.376981    2.816707    8.032965    ( 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 01:50:09 -5820.209708  -2.61
iter:   2 01:51:29 -5827.107218  -2.16  -2.16
iter:   3 01:52:54 -5821.602250  -2.37  -1.88
iter:   4 01:54:19 -5818.661442  -3.46  -2.07
iter:   5 01:55:34 -5818.558604  -4.07  -2.56
iter:   6 01:56:50 -5818.452753c -4.30  -2.75
iter:   7 01:58:04 -5818.571532c -4.20  -2.98
iter:   8 01:59:20 -5818.499641c -4.63  -2.65
iter:   9 02:00:42 -5818.424015c -4.64  -2.78
iter:  10 02:01:59 -5818.420291c -5.35  -3.28
iter:  11 02:03:34 -5818.419694c -4.94  -3.40
iter:  12 02:04:49 -5818.419385c -6.06  -3.54
iter:  13 02:06:24 -5818.419441c -5.46  -3.52
iter:  14 02:08:05 -5818.416813c -5.96  -3.73
iter:  15 02:09:21 -5818.417383c -6.94  -3.89
iter:  16 02:10:37 -5818.417445c -6.28  -4.10c
iter:  17 02:11:51 -5818.416711c -6.87  -4.05c
iter:  18 02:13:05 -5818.416717c -7.34  -4.38c
iter:  19 02:14:20 -5818.416745c -7.88c -4.48c

Converged after 19 iterations.

Dipole moment: (-78.854416, -1.744492, 0.088817) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +553.243490
Potential:     -613.265039
External:        +0.000000
XC:            -5756.977908
Entropy (-ST):   -0.850995
Local:           -0.991790
--------------------------
Free energy:   -5818.842242
Extrapolated:  -5818.416745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.55805    0.77778
  0   430      0.57982    0.67715
  0   431      0.71856    0.22669
  0   432      0.74229    0.18318

  1   429      0.24218    1.87485
  1   430      0.28125    1.82040
  1   431      0.33584    1.70896
  1   432      0.45780    1.26852


Fermi level: 0.51286

No gap

Forces in eV/Ang:
  0 Cu    0.03803    0.03446   -0.30678
  1 Cu   -0.02986   -0.01432    0.00506
  2 Cu    0.01178    0.01699   -0.06392
  3 Cu    0.23860   -0.06145   -0.45444
  4 Cu    0.03249    0.01294    0.02217
  5 Cu   -0.03813    0.00126    0.03813
  6 Cu   -0.02773    0.00160    0.00454
  7 Cu   -0.06244   -0.00489   -0.03802
  8 Cu   -0.00611   -0.00750   -0.00223
  9 Cu    0.03338   -0.00320    0.02319
 10 Cu   -0.00235   -0.01526    0.05481
 11 Cu   -0.01776    0.01143    0.03487
 12 Cu    0.00739    0.03844    0.00662
 13 Cu   -0.00374   -0.01041    0.02671
 14 Cu    0.00049    0.00796    0.04439
 15 Cu    0.00295   -0.01315    0.00685
 16 Cu   -0.02076    0.00276   -0.02414
 17 Cu    0.10196   -0.01069    0.00179
 18 Cu    0.01282   -0.00841   -0.02719
 19 Cu   -0.03876    0.01629    0.02475
 20 Cu   -0.05358   -0.01195   -0.10994
 21 Cu    0.03273    0.01210    0.21770
 22 Cu    0.02297   -0.04601    0.17362
 23 Cu   -0.01749   -0.01200    0.09517
 24 Cu   -0.07063   -0.08499   -0.38985
 25 Cu   -0.04786    0.01639    0.03433
 26 Cu    0.00449   -0.02879    0.01534
 27 Cu    0.16528    0.00827   -0.56080
 28 Cu   -0.03481    0.00837    0.04869
 29 Cu   -0.01298   -0.00109    0.04333
 30 Cu   -0.06503    0.00288   -0.02308
 31 Cu   -0.03272    0.00709    0.08138
 32 Cu   -0.03602    0.00928   -0.00539
 33 Cu   -0.01518   -0.00272    0.00261
 34 Cu    0.01690    0.01020    0.01094
 35 Cu    0.05135   -0.01557    0.03326
 36 Cu    0.01246   -0.04420    0.03380
 37 Cu   -0.00299    0.00670    0.03881
 38 Cu    0.01271   -0.00261   -0.00808
 39 Cu    0.02882    0.01027   -0.00808
 40 Cu    0.00687    0.00098   -0.00850
 41 Cu   -0.01234    0.00187   -0.07635
 42 Cu    0.03065    0.00535    0.02688
 43 Cu   -0.03199   -0.01366   -0.00380
 44 Cu   -0.03865    0.00464   -0.12581
 45 Cu   -0.11555    0.02839    0.17639
 46 Cu    0.12013   -0.01619   -0.02221
 47 Cu   -0.02177    0.01754    0.13453
 48 Cu    0.00970    0.01082    0.13374
 49 Cu   -0.07662   -0.04711   -0.00714
 50 Cu   -0.05345    0.00154    0.09120
 51 Cu   -0.02771    0.05844    0.06925
 52 Cu    0.00946    0.02965    0.03564
 53 Cu   -0.01147    0.00159    0.04934
 54 Cu    0.03875   -0.00384    0.02949
 55 Cu    0.00511    0.00772    0.00283
 56 Cu   -0.08985    0.00632   -0.06705
 57 Cu    0.01461    0.01298    0.01641
 58 Cu    0.05884    0.00177   -0.02566
 59 Cu    0.14421    0.07072    0.28677
 60 Cu    0.02851   -0.01302    0.05268
 61 Cu    0.01756    0.14171   -0.32349
 62 Cu   -0.09417    0.01202   -0.03380
 63 Cu   -0.00971   -0.04535    0.04571
 64 Cu    0.04152   -0.03238    0.06839
 65 Cu   -0.04948   -0.00896   -0.00742
 66 Cu    0.00860   -0.00391    0.00743
 67 Cu   -0.01282   -0.01370    0.02157
 68 Cu    0.03308    0.00505   -0.00986
 69 Cu   -0.01716   -0.00738   -0.00759
 70 Cu    0.06024   -0.00511   -0.02744
 71 Cu   -0.25871    0.05628    0.26545
 72 Cl    0.34987   -0.07980   -0.44817
 73 Cl   -0.06746    0.02214    0.26970
 74 Cl    0.01971   -0.02832   -0.53275
 75 Cl    0.19585    0.01431    0.47493
 76 Cl   -0.17631    0.16382    0.08629
 77 Cl   -0.13796   -0.08808   -0.38997
 78 Cl    0.43713   -0.00825    0.73989
 79 Cl   -0.25466    0.12549   -0.29670
 80 Cl    0.08940   -0.00795   -0.57336
 81 Cl   -0.34718   -0.19316    0.80782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.834969   -0.064614    9.769325    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.566674    1.868873   11.173556    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.174257    1.849390   11.207644    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.188124    0.006600    9.976683    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.289752    0.004345   12.526269    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.267660    1.844179   13.830022    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.639976    1.847664   13.842593    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.911155    0.010435   12.483920    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.943500   -0.001124   15.163421    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.602787    1.848730   16.508272    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.229677    1.852876   16.480087    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.327398   -0.013099   15.144233    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.291180   -0.019595   17.839351    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.215889    1.847899   19.195864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.597401    1.841802   19.195823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.906120   -0.001957   17.834816    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.906487   -0.007380   20.514162    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570580    1.853243   21.909940    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.217018    1.843528   21.913132    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.294902   -0.002266   20.529859    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.303140    0.009553   23.226172    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.119928    1.848930   24.674601    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.501220    1.846497   24.626149    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.912638    0.014184   23.162585    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.774398    3.697176    9.822200    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.576775    5.544242   11.210640    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.160428    5.544361   11.213689    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.136278    3.705047    9.833259    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.304723    3.701087   12.473742    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.258417    5.543546   13.834920    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.652572    5.547591   13.861413    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.916823    3.693498   12.465372    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.950073    3.689831   15.144442    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.616781    5.541573   16.522808    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.227241    5.543821   16.492137    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.315219    3.701846   15.139017    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.282344    3.711886   17.820838    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.220310    5.542892   19.164918    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.590581    5.545147   19.233893    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.902364    3.691601   17.842819    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.899150    3.698540   20.514927    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.572160    5.555373   21.949061    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.200628    5.544600   21.888353    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.293798    3.689562   20.523380    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.296592    3.674265   23.231387    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.369983    5.545848   24.706635    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.647562    5.531214   24.579951    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.909913    3.686466   23.143461    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.778234    1.876136   11.171947    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.523319    0.003865    9.936270    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.554270   -0.015884   12.466785    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.878095    1.845825   13.826739    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.848751    1.832470   16.491484    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.564285   -0.001769   15.106528    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.517009    0.001352   17.802353    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.830890    1.842458   19.194734    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.846859    1.831596   21.927059    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.522036   -0.007452   20.501398    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.491134   -0.018004   23.183997    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.684613    1.857018   24.575852    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.774192    5.508652   11.178197    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.383045    3.698251    9.712335    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.546829    3.681276   12.449238    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.873205    5.543738   13.810445    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.834658    5.563519   16.465600    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.568720    3.698820   15.127959    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.528241    3.695245   17.810932    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.838752    5.551650   19.183083    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820440    5.531840   21.869551    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.527672    3.688108   20.507857    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.494449    3.694379   23.186043    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.990683    5.535911   24.415334    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.758404    1.186202   26.519621    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.959662    3.992281    7.870751    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.100572    6.146051   26.418696    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.210158   -0.657616    8.101386    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.533184    0.293784    8.029228    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.757351    5.106613   26.427759    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.666789    4.858386    8.074711    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.118112    1.786426   26.563609    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.278397    2.643066   26.578265    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.343057    2.666707    8.098992    ( 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 02:16:20 -5846.203320  -1.54
iter:   2 02:17:33 -6338.844344  +0.70  -1.50
iter:   3 02:18:46 -5933.820495  +0.32  -0.84
iter:   4 02:20:04 -5823.080449  -1.34  -1.31
iter:   5 02:21:19 -5820.726732  -2.56  -2.13
iter:   6 02:22:33 -5820.751951  -3.53  -2.21
iter:   7 02:23:47 -5821.541563  -3.66  -2.23
iter:   8 02:25:03 -5822.542184  -2.82  -2.15
iter:   9 02:26:16 -5819.467204  -3.12  -1.98
iter:  10 02:27:43 -5819.997555  -3.38  -2.26
iter:  11 02:28:57 -5819.160140  -3.71  -2.20
iter:  12 02:30:16 -5819.602224  -2.98  -2.32
iter:  13 02:31:40 -5819.623156  -2.86  -2.30
iter:  14 02:32:56 -5819.416783c -3.27  -2.26
iter:  15 02:34:11 -5819.005650  -3.25  -2.29
iter:  16 02:35:27 -5818.961855  -3.24  -2.45
iter:  17 02:36:42 -5818.669149c -3.73  -2.46
iter:  18 02:37:58 -5818.790717c -4.17  -2.84
iter:  19 02:39:13 -5818.606464c -4.19  -2.59
iter:  20 02:40:29 -5818.621260c -4.54  -3.01
iter:  21 02:41:44 -5818.623420c -4.43  -2.88
iter:  22 02:43:05 -5818.599922c -5.36  -2.96
iter:  23 02:44:30 -5818.603921c -4.83  -3.12
iter:  24 02:45:52 -5818.593892c -4.72  -2.98
iter:  25 02:47:06 -5818.599942c -5.69  -3.32
iter:  26 02:48:22 -5818.587937c -5.64  -3.22
iter:  27 02:49:37 -5818.588305c -5.00  -3.59
iter:  28 02:51:03 -5818.591885c -5.49  -3.74
iter:  29 02:52:17 -5818.586551c -5.60  -3.27
iter:  30 02:53:30 -5818.586378c -6.48  -3.59
iter:  31 02:54:44 -5818.591815c -5.63  -3.75
iter:  32 02:55:57 -5818.587953c -5.76  -3.54
iter:  33 02:57:13 -5818.588767c -6.73  -4.07c
iter:  34 02:58:27 -5818.588278c -7.55c -4.06c

Converged after 34 iterations.

Dipole moment: (-76.573425, -4.699154, 0.069525) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +553.671659
Potential:     -613.940598
External:        +0.000000
XC:            -5756.873971
Entropy (-ST):   -0.858123
Local:           -1.016306
--------------------------
Free energy:   -5819.017339
Extrapolated:  -5818.588278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.52171    0.80283
  0   430      0.55647    0.64289
  0   431      0.63337    0.36006
  0   432      0.71001    0.18515

  1   429      0.22283    1.86033
  1   430      0.23732    1.84029
  1   431      0.31737    1.67610
  1   432      0.39264    1.41824


Fermi level: 0.48175

No gap

Forces in eV/Ang:
  0 Cu    0.12963    0.07026   -0.42759
  1 Cu   -0.04391   -0.06032    0.06029
  2 Cu    0.00424    0.01682   -0.11556
  3 Cu    0.15145    0.03438   -0.19547
  4 Cu    0.03590    0.00960   -0.15195
  5 Cu   -0.06310    0.00875    0.01656
  6 Cu   -0.02843    0.02018    0.00221
  7 Cu   -0.02752   -0.00485   -0.09493
  8 Cu   -0.00795   -0.00365   -0.00508
  9 Cu    0.02962   -0.00367    0.02844
 10 Cu    0.00512   -0.01089    0.11132
 11 Cu   -0.00425    0.01993    0.07749
 12 Cu    0.01162    0.04755   -0.02158
 13 Cu    0.00114   -0.00824    0.00792
 14 Cu   -0.02659    0.00979    0.01409
 15 Cu    0.01105   -0.00497    0.01264
 16 Cu   -0.00055    0.00087    0.01245
 17 Cu    0.16068   -0.01593   -0.00350
 18 Cu    0.02296   -0.01170   -0.01582
 19 Cu   -0.05563    0.01075   -0.01293
 20 Cu   -0.01958    0.02194   -0.20556
 21 Cu    0.02850    0.01104    0.13884
 22 Cu    0.06362   -0.04557    0.16730
 23 Cu   -0.01295   -0.01234    0.15545
 24 Cu    0.03306   -0.06112   -0.35178
 25 Cu   -0.06298    0.02358    0.09345
 26 Cu    0.00511   -0.05059   -0.01340
 27 Cu    0.10194    0.00448   -0.55095
 28 Cu    0.00253    0.00900    0.00769
 29 Cu   -0.03059   -0.00162    0.00134
 30 Cu   -0.07395   -0.01238   -0.03454
 31 Cu   -0.03388    0.00668    0.04572
 32 Cu   -0.06199    0.00929    0.02354
 33 Cu   -0.01073   -0.00155    0.00360
 34 Cu    0.00879    0.00351    0.02948
 35 Cu    0.05258   -0.02143    0.05965
 36 Cu    0.01944   -0.05409    0.03331
 37 Cu   -0.00903    0.00448    0.08029
 38 Cu    0.03656   -0.00421   -0.05791
 39 Cu    0.02723    0.00190   -0.02617
 40 Cu    0.03179   -0.00034    0.00978
 41 Cu   -0.00033    0.00355   -0.07818
 42 Cu    0.02198    0.00584    0.07419
 43 Cu   -0.04478   -0.01093   -0.02846
 44 Cu    0.00177   -0.02956   -0.23274
 45 Cu   -0.09679    0.03492    0.28190
 46 Cu    0.06896    0.02777   -0.26552
 47 Cu   -0.00770    0.01639    0.18253
 48 Cu    0.05652   -0.05080    0.12955
 49 Cu   -0.04734   -0.06833    0.06861
 50 Cu   -0.06374   -0.00498    0.05663
 51 Cu   -0.04301    0.06829    0.09058
 52 Cu    0.00811    0.04182    0.07400
 53 Cu   -0.03974    0.00504    0.11178
 54 Cu    0.03666   -0.00109    0.05604
 55 Cu    0.02178    0.01169    0.00113
 56 Cu   -0.14972    0.00918   -0.05040
 57 Cu    0.01626    0.00668    0.02411
 58 Cu    0.05285    0.02385   -0.05014
 59 Cu    0.15353    0.07643    0.40012
 60 Cu    0.06363    0.02714    0.05226
 61 Cu    0.00984    0.12334   -0.20088
 62 Cu   -0.12858    0.02788    0.01115
 63 Cu   -0.01452   -0.04643    0.07025
 64 Cu    0.04733   -0.04566    0.13566
 65 Cu   -0.04528   -0.01099    0.03768
 66 Cu    0.01455   -0.00996    0.02300
 67 Cu   -0.04514   -0.01790    0.03063
 68 Cu    0.03054    0.00715   -0.02423
 69 Cu   -0.02319    0.00641   -0.00961
 70 Cu    0.04051   -0.01982   -0.05379
 71 Cu   -0.48278    0.10663    0.48944
 72 Cl    0.39211   -0.21079   -0.48376
 73 Cl   -0.13941    0.00093    0.12297
 74 Cl    0.05832   -0.13962   -0.75523
 75 Cl    0.38759    0.06985    0.20965
 76 Cl   -0.20019    0.21042   -0.04276
 77 Cl   -0.10207   -0.10438   -0.20741
 78 Cl    0.42578   -0.20047    0.71613
 79 Cl   -0.28470    0.18277   -0.32227
 80 Cl    0.14106    0.08128   -0.63368
 81 Cl   -0.49560   -0.15227    0.74221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.838717   -0.053860    9.840568    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.535974    1.876133   11.164458    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.156424    1.853203   11.211031    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.181478    0.006028    9.909825    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.279784    0.010278   12.535082    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.264592    1.843301   13.838197    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.630393    1.844526   13.855483    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.880142    0.012412   12.516783    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.944931   -0.004143   15.177017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.610786    1.848443   16.523581    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.235507    1.849285   16.465112    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.326273   -0.014117   15.143175    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.295683   -0.017009   17.854363    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.218435    1.845213   19.185018    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.600381    1.842740   19.222432    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.907097   -0.006375   17.835572    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898482   -0.006891   20.496043    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570763    1.855585   21.929622    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.215917    1.845716   21.887928    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.290247    0.002890   20.562213    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.294354    0.018643   23.255045    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.124936    1.847912   24.708719    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.497309    1.834414   24.677311    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911875    0.015727   23.153905    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.754782    3.691636    9.817787    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.546914    5.538180   11.221485    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.138367    5.534613   11.244896    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.171351    3.713602    9.825179    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.280514    3.700378   12.485044    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.257014    5.542112   13.854675    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.641140    5.549649   13.872747    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889874    3.689892   12.502777    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.950927    3.690333   15.146047    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.616418    5.538660   16.536548    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.238540    5.545055   16.478152    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.326030    3.699639   15.137847    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.284997    3.707143   17.831932    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.226792    5.544173   19.139688    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585307    5.543359   19.262289    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.909273    3.693612   17.847448    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894054    3.699175   20.507952    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.558952    5.554192   21.961194    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205532    5.544255   21.853194    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.287983    3.683285   20.547589    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.289229    3.663429   23.267264    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.343776    5.563718   24.643993    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.642687    5.539014   24.603545    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.908653    3.689476   23.150402    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.760025    1.885724   11.155998    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.505210   -0.018947    9.937678    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.538435   -0.014301   12.473871    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.873529    1.858856   13.816386    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.858765    1.832288   16.470464    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.576061   -0.001472   15.079545    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.530347    0.001073   17.774852    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.833389    1.841636   19.188733    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.842735    1.832911   21.918625    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.524824   -0.004395   20.482925    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.502019   -0.014448   23.166314    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.715888    1.864807   24.578769    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.757866    5.500227   11.161130    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.362864    3.733227    9.658244    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.518949    3.679016   12.419658    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.868596    5.530829   13.792038    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.846700    5.561343   16.440797    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.569575    3.695841   15.095506    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.536630    3.693344   17.782021    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.845773    5.550414   19.179477    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.823857    5.528761   21.867033    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.527753    3.684002   20.488215    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505713    3.689864   23.177131    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.993998    5.551173   24.425224    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.832758    1.082625   26.411615    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.955268    4.025027    7.914654    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.049656    6.246305   26.358085    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.346972   -0.771052    8.193114    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.483217    0.380245    8.052121    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.751823    5.022710   26.349568    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.751123    4.924004    8.199468    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.115544    1.806739   26.543382    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.287653    2.715267   26.475490    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.314578    2.603566    8.218006    ( 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 03:00:26 -5830.954935  -1.60
iter:   2 03:01:40 -5859.978144  -1.20  -1.67
iter:   3 03:03:01 -5849.633529  -1.32  -1.57
iter:   4 03:04:35 -5825.187124  -1.98  -1.55
iter:   5 03:05:54 -5821.772326  -3.00  -1.96
iter:   6 03:07:09 -5819.811852  -3.37  -2.17
iter:   7 03:08:32 -5819.200681  -3.50  -2.40
iter:   8 03:09:56 -5819.147315  -4.27  -2.62
iter:   9 03:11:11 -5819.236653c -3.75  -2.66
iter:  10 03:12:25 -5819.318050c -4.68  -2.56
iter:  11 03:13:39 -5819.477008c -4.87  -2.52
iter:  12 03:14:53 -5819.022566  -4.14  -2.44
iter:  13 03:16:18 -5819.011551  -4.44  -2.90
iter:  14 03:17:49 -5819.011219c -4.55  -3.01
iter:  15 03:19:23 -5819.024736c -4.45  -3.09
iter:  16 03:20:37 -5819.012236c -5.80  -3.12
iter:  17 03:21:52 -5819.010082c -5.83  -3.21
iter:  18 03:23:07 -5819.002998c -4.70  -3.29
iter:  19 03:24:40 -5819.013628c -5.19  -3.41
iter:  20 03:26:01 -5819.005120c -5.47  -3.23
iter:  21 03:27:16 -5819.003610c -6.38  -3.64
iter:  22 03:28:31 -5819.003478c -5.79  -3.74
iter:  23 03:29:47 -5819.002329c -6.15  -3.65
iter:  24 03:31:01 -5819.002309c -6.96  -3.93
iter:  25 03:32:28 -5819.002152c -6.99  -3.96
iter:  26 03:33:54 -5819.001698c -6.58  -4.10c
iter:  27 03:35:25 -5819.002449c -7.14  -4.13c
iter:  28 03:36:39 -5819.002189c -7.04  -4.06c
iter:  29 03:37:57 -5819.002182c -8.33c -4.75c

Converged after 29 iterations.

Dipole moment: (-76.166370, -6.015069, 0.003039) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +565.817872
Potential:     -623.417053
External:        +0.000000
XC:            -5759.978694
Entropy (-ST):   -0.830904
Local:           -1.008855
--------------------------
Free energy:   -5819.417634
Extrapolated:  -5819.002182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.51679    0.98200
  0   430      0.59279    0.62176
  0   431      0.65269    0.39723
  0   432      0.76365    0.15108

  1   429      0.22399    1.89490
  1   430      0.28198    1.81975
  1   431      0.35176    1.66801
  1   432      0.40878    1.47929


Fermi level: 0.51319

No gap

Forces in eV/Ang:
  0 Cu    0.23967    0.10693   -0.34266
  1 Cu   -0.00951   -0.09179    0.14695
  2 Cu   -0.00414    0.00321   -0.10900
  3 Cu   -0.04245    0.14548    0.16531
  4 Cu   -0.02422    0.00196   -0.30401
  5 Cu   -0.09110    0.00788   -0.05180
  6 Cu   -0.02512    0.02446   -0.00748
  7 Cu    0.06882    0.00392   -0.16002
  8 Cu   -0.02100    0.00324   -0.01472
  9 Cu    0.01449   -0.00447    0.01692
 10 Cu    0.01075    0.00370    0.15716
 11 Cu    0.01496    0.02659    0.09730
 12 Cu    0.01749    0.03747   -0.05042
 13 Cu    0.00627   -0.00118   -0.02903
 14 Cu   -0.05091    0.00901   -0.06253
 15 Cu    0.02561    0.00771    0.01669
 16 Cu    0.04515   -0.00900    0.10308
 17 Cu    0.16450   -0.00691   -0.00516
 18 Cu    0.00570   -0.00742    0.04862
 19 Cu   -0.04543   -0.00301   -0.09053
 20 Cu    0.05178    0.02834   -0.28202
 21 Cu    0.14043    0.02305   -0.42968
 22 Cu    0.07280    0.01246   -0.07584
 23 Cu    0.00900    0.00437    0.15278
 24 Cu    0.18870    0.01017   -0.06070
 25 Cu   -0.00904    0.05714    0.12103
 26 Cu   -0.00416   -0.03863   -0.04085
 27 Cu   -0.22217    0.09151   -0.06626
 28 Cu    0.03726   -0.00514   -0.04470
 29 Cu   -0.06825    0.00912   -0.09147
 30 Cu   -0.05353   -0.01446   -0.04010
 31 Cu   -0.01804   -0.00551   -0.08240
 32 Cu   -0.06923    0.00291    0.08307
 33 Cu    0.00869    0.00174   -0.00165
 34 Cu   -0.00932   -0.01042    0.06569
 35 Cu    0.01390   -0.01949    0.09945
 36 Cu    0.03256   -0.04239    0.01993
 37 Cu   -0.01211   -0.00095    0.11735
 38 Cu    0.04219   -0.00650   -0.13377
 39 Cu    0.01335   -0.01053   -0.04273
 40 Cu    0.05924    0.00219    0.06883
 41 Cu    0.05185    0.00761   -0.04115
 42 Cu   -0.01258    0.00645    0.14050
 43 Cu   -0.02890    0.00078   -0.06668
 44 Cu    0.05890    0.01388   -0.29891
 45 Cu   -0.00414    0.02703    0.26327
 46 Cu   -0.25252    0.17980   -0.78044
 47 Cu    0.03058   -0.00213    0.13866
 48 Cu    0.07517   -0.13760    0.08843
 49 Cu   -0.04440   -0.00696    0.02326
 50 Cu   -0.04658   -0.01412   -0.03855
 51 Cu   -0.05353    0.01710    0.06301
 52 Cu   -0.00083    0.04904    0.11953
 53 Cu   -0.06399    0.00748    0.19470
 54 Cu    0.01293    0.00005    0.09761
 55 Cu    0.02534    0.01502   -0.01110
 56 Cu   -0.14100    0.01322   -0.01769
 57 Cu   -0.00088   -0.01417    0.03441
 58 Cu   -0.00826    0.05381   -0.05335
 59 Cu   -0.00260    0.05324    0.32230
 60 Cu    0.09299    0.09187    0.05266
 61 Cu    0.10306   -0.03633    0.24182
 62 Cu   -0.08779    0.02301    0.09056
 63 Cu   -0.02299    0.00862    0.07354
 64 Cu    0.02451   -0.05371    0.19447
 65 Cu   -0.02454   -0.00229    0.13432
 66 Cu    0.01204   -0.01061    0.06147
 67 Cu   -0.06773   -0.01576    0.02339
 68 Cu   -0.00195   -0.00410    0.01021
 69 Cu   -0.03055    0.03398    0.00167
 70 Cu   -0.03236   -0.02917   -0.04929
 71 Cu   -0.51475    0.03080    0.39362
 72 Cl    0.15223   -0.55733   -0.16605
 73 Cl   -0.20256    0.06513   -0.19048
 74 Cl    0.02611   -0.14969   -0.63716
 75 Cl    0.43113    0.07300   -0.05419
 76 Cl    0.01100    0.18144    0.08971
 77 Cl    0.12625   -0.23949    0.35539
 78 Cl    0.13661   -0.09107    0.56904
 79 Cl   -0.04236    0.13595   -0.11572
 80 Cl    0.17497    0.43063   -0.45554
 81 Cl   -0.35420   -0.48254    0.36561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.834844   -0.054361    9.855963    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.516400    1.880912   11.140826    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.143661    1.855746   11.190933    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.168038    0.010128    9.867615    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277446    0.013209   12.520029    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.270755    1.842468   13.825282    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.633377    1.843980   13.847729    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.869782    0.014509   12.516531    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.952782   -0.005440   15.174603    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.616548    1.847768   16.524376    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.242684    1.848211   16.451435    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.334090   -0.016084   15.133010    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.299861   -0.018492   17.859583    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.221526    1.843585   19.181036    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.601192    1.841817   19.236199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.909776   -0.008269   17.835188    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897780   -0.007866   20.498836    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572435    1.856454   21.951373    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.217697    1.845127   21.890095    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.289578    0.003048   20.587000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.294627    0.025763   23.288522    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.113403    1.848671   24.752711    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.486147    1.829094   24.731401    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.912640    0.019266   23.169488    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.731777    3.688254    9.792697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.528877    5.534934   11.211195    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.121625    5.527806   11.238527    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.158570    3.719617    9.795802    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.273842    3.700148   12.469343    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.263125    5.540182   13.846011    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.644596    5.548762   13.866732    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880462    3.687060   12.501819    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.958120    3.688924   15.139335    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.620813    5.536076   16.538822    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.247012    5.544067   16.464210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.335841    3.698467   15.126671    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.287332    3.706161   17.835205    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.231683    5.543319   19.129830    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585476    5.541604   19.281756    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.913465    3.692606   17.848622    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893940    3.698788   20.514349    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.552801    5.554492   21.990902    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.206790    5.543589   21.849252    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.287020    3.680321   20.568767    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.289417    3.654216   23.303391    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.357070    5.571417   24.643475    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.654457    5.542545   24.644352    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.909223    3.688394   23.168429    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.746210    1.892661   11.123856    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.489704   -0.028815    9.913732    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.534945   -0.016125   12.453960    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.879160    1.862551   13.794063    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.867707    1.830118   16.453208    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.587045   -0.001646   15.054114    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.537534    0.001036   17.758174    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.837783    1.840213   19.189688    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.841432    1.830764   21.935852    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.527979   -0.003863   20.480995    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.505539   -0.013640   23.175108    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.707387    1.871124   24.615632    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.744907    5.491081   11.127269    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.330235    3.748452    9.600724    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.509642    3.676050   12.390825    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.874157    5.525848   13.765027    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.854908    5.561377   16.420972    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.578887    3.694163   15.070212    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.543602    3.691390   17.765435    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.849424    5.549559   19.180294    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.824421    5.524843   21.879979    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.529833    3.680374   20.486121    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.509230    3.685841   23.189358    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.006275    5.556732   24.451290    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.844523    0.932804   26.382391    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.901374    4.090628    7.907586    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.063606    6.373150   26.345321    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.415789   -0.900085    8.225433    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.447492    0.472509    8.050227    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.791138    4.925683   26.342103    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.755127    5.108814    8.274762    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.085839    1.818526   26.560035    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.250780    2.878201   26.451729    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.249994    2.429322    8.291954    ( 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 03:39:59 -5833.927117  -1.66
iter:   2 03:41:13 -5986.639121  -0.26  -1.66
iter:   3 03:42:27 -5872.083451  -0.76  -1.15
iter:   4 03:43:42 -5820.750710  -1.79  -1.48
iter:   5 03:44:57 -5819.738000  -2.89  -2.27
iter:   6 03:46:10 -5819.669976  -4.05  -2.39
iter:   7 03:47:31 -5819.601904c -3.11  -2.41
iter:   8 03:48:58 -5819.712816c -3.49  -2.50
iter:   9 03:50:30 -5819.294172c -3.51  -2.43
iter:  10 03:51:52 -5819.237841  -4.21  -2.82
iter:  11 03:53:16 -5819.218350c -4.37  -2.97
iter:  12 03:54:30 -5819.212096c -5.07  -2.99
iter:  13 03:55:58 -5819.204556c -4.29  -3.14
iter:  14 03:57:24 -5819.204496c -5.05  -3.39
iter:  15 03:58:40 -5819.203435c -5.20  -3.43
iter:  16 04:00:17 -5819.205491c -5.60  -3.52
iter:  17 04:01:35 -5819.200948c -5.78  -3.49
iter:  18 04:03:04 -5819.202826c -6.24  -3.63
iter:  19 04:04:24 -5819.201353c -5.24  -3.69
iter:  20 04:05:44 -5819.202526c -6.37  -3.86
iter:  21 04:06:58 -5819.201917c -6.40  -3.85
iter:  22 04:08:25 -5819.201968c -6.71  -3.95
iter:  23 04:09:41 -5819.202096c -7.80c -3.97
iter:  24 04:11:11 -5819.202006c -8.37c -3.94
iter:  25 04:12:39 -5819.201854c -7.72c -3.97
iter:  26 04:13:52 -5819.202198c -6.78  -3.99
iter:  27 04:15:07 -5819.202031c -7.04  -4.04c
iter:  28 04:16:54 -5819.202620c -6.50  -4.00
iter:  29 04:18:18 -5819.202220c -6.13  -4.13c
iter:  30 04:19:40 -5819.201793c -6.33  -4.19c
iter:  31 04:21:08 -5819.202180c -7.31  -4.16c
iter:  32 04:22:22 -5819.201941c -6.71  -4.25c
iter:  33 04:23:37 -5819.202162c -7.18  -4.50c
iter:  34 04:24:52 -5819.202104c -7.03  -4.55c
iter:  35 04:26:07 -5819.202196c -7.52c -4.44c

Converged after 35 iterations.

Dipole moment: (-73.306023, -5.766862, -0.086508) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +565.737794
Potential:     -623.393559
External:        +0.000000
XC:            -5760.084366
Entropy (-ST):   -0.804251
Local:           -1.059940
--------------------------
Free energy:   -5819.604322
Extrapolated:  -5819.202196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.43215    1.36502
  0   430      0.59684    0.58569
  0   431      0.65836    0.36581
  0   432      0.77048    0.13598

  1   429      0.17971    1.92815
  1   430      0.29116    1.79601
  1   431      0.33774    1.69352
  1   432      0.39903    1.49920


Fermi level: 0.50868

No gap

Forces in eV/Ang:
  0 Cu    0.24986    0.12230   -0.34124
  1 Cu    0.01866   -0.11096    0.18399
  2 Cu    0.00616   -0.00101   -0.10768
  3 Cu    0.03911    0.11924    0.09706
  4 Cu   -0.04358   -0.00256   -0.33670
  5 Cu   -0.10902    0.00881   -0.06929
  6 Cu   -0.03234    0.02209   -0.01554
  7 Cu    0.10417   -0.00069   -0.18391
  8 Cu   -0.02931    0.00692   -0.02263
  9 Cu    0.01530   -0.00500    0.01064
 10 Cu    0.01119    0.00636    0.17213
 11 Cu    0.01649    0.03036    0.09771
 12 Cu    0.01988    0.03638   -0.05772
 13 Cu    0.00687   -0.00129   -0.03790
 14 Cu   -0.05125    0.00906   -0.08917
 15 Cu    0.03238    0.01028    0.01921
 16 Cu    0.05782   -0.00935    0.13044
 17 Cu    0.16483   -0.00651   -0.01107
 18 Cu   -0.00335   -0.00379    0.06325
 19 Cu   -0.04050   -0.00440   -0.11732
 20 Cu    0.06820    0.02759   -0.30965
 21 Cu    0.20070    0.05225   -0.46340
 22 Cu    0.09530    0.01481   -0.08905
 23 Cu    0.02124    0.01165    0.16382
 24 Cu    0.17477    0.01874    0.08016
 25 Cu    0.01702    0.06840    0.11015
 26 Cu    0.00731   -0.03736   -0.03987
 27 Cu   -0.26355    0.13121   -0.00248
 28 Cu    0.03830   -0.01190   -0.05861
 29 Cu   -0.08743    0.01333   -0.11965
 30 Cu   -0.05066   -0.01070   -0.04816
 31 Cu   -0.01542   -0.01792   -0.13514
 32 Cu   -0.07181    0.00441    0.09926
 33 Cu    0.01442    0.00432   -0.00925
 34 Cu   -0.01501   -0.01353    0.08206
 35 Cu    0.00015   -0.01845    0.11359
 36 Cu    0.04091   -0.04145    0.01712
 37 Cu   -0.01476   -0.00109    0.13132
 38 Cu    0.04116   -0.00612   -0.16645
 39 Cu    0.01358   -0.01317   -0.04269
 40 Cu    0.06733   -0.00036    0.08793
 41 Cu    0.07438    0.00657   -0.04407
 42 Cu   -0.02193    0.00929    0.16740
 43 Cu   -0.02265    0.00317   -0.08236
 44 Cu    0.07069    0.03606   -0.31299
 45 Cu   -0.00493    0.01894    0.29453
 46 Cu   -0.27202    0.21683   -0.77484
 47 Cu    0.04167   -0.01297    0.13641
 48 Cu    0.05580   -0.16199    0.10005
 49 Cu   -0.05723    0.01568   -0.01376
 50 Cu   -0.04452   -0.01327   -0.06990
 51 Cu   -0.06230   -0.00308    0.05981
 52 Cu   -0.00555    0.05425    0.13746
 53 Cu   -0.07189    0.00588    0.22810
 54 Cu    0.00789   -0.00133    0.12130
 55 Cu    0.02050    0.01601   -0.01762
 56 Cu   -0.13285    0.02067   -0.02285
 57 Cu   -0.00674   -0.02083    0.04269
 58 Cu   -0.02235    0.06985   -0.04719
 59 Cu   -0.05188    0.06497    0.28745
 60 Cu    0.08885    0.13620    0.07457
 61 Cu    0.19066   -0.04613    0.37449
 62 Cu   -0.07579    0.02982    0.10593
 63 Cu   -0.03427    0.03067    0.07515
 64 Cu    0.02005   -0.06065    0.21438
 65 Cu   -0.02777   -0.00074    0.17415
 66 Cu    0.00777   -0.00986    0.08205
 67 Cu   -0.07223   -0.01581    0.02310
 68 Cu   -0.01408   -0.00642    0.03080
 69 Cu   -0.03356    0.04483    0.01077
 70 Cu   -0.05088   -0.03164   -0.03142
 71 Cu   -0.53099    0.01798    0.39173
 72 Cl    0.19047   -0.58080   -0.19350
 73 Cl   -0.19966    0.00041   -0.34918
 74 Cl   -0.02040   -0.24809   -0.69100
 75 Cl    0.61448    0.19956    0.04293
 76 Cl    0.05614    0.18017    0.16532
 77 Cl    0.01250   -0.18347    0.33408
 78 Cl   -0.24473   -0.40102    0.56647
 79 Cl    0.08064    0.18052   -0.02239
 80 Cl    0.16115    0.33141   -0.57061
 81 Cl   -0.32434   -0.28350    0.26041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.858362   -0.036807    9.863477    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.493925    1.879491   11.144876    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.126640    1.859046   11.180044    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.167693    0.019548    9.808908    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.266475    0.017665   12.508682    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.260982    1.841235   13.824855    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.623559    1.842236   13.856900    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.852462    0.016092   12.521498    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.953733   -0.007314   15.181133    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.624840    1.846466   16.536936    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.249548    1.845816   16.451207    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.335277   -0.015183   15.136162    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.305809   -0.014650   17.866038    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224032    1.841191   19.170360    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.599622    1.842803   19.252854    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.913667   -0.011095   17.837226    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895858   -0.009228   20.494861    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587529    1.857643   21.963860    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.216393    1.845830   21.870105    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.282994    0.007503   20.603258    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.288470    0.040896   23.285962    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.129871    1.853644   24.736726    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.493869    1.821163   24.768557    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.915048    0.021378   23.179887    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.731507    3.684413    9.795004    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.507072    5.536256   11.224727    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.099863    5.516520   11.255343    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.167236    3.738576    9.783854    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.257657    3.698297   12.464366    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.256229    5.540905   13.851518    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.632019    5.550483   13.872716    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.857779    3.682378   12.522945    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.955233    3.689249   15.146483    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.622618    5.534152   16.549265    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.256345    5.543800   16.456917    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.345131    3.695549   15.130880    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.293058    3.699761   17.846233    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.235598    5.543957   19.120602    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585197    5.539683   19.294935    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.920622    3.692713   17.848635    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894923    3.700018   20.515940    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.547396    5.554508   21.994637    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208553    5.544365   21.841194    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.281028    3.674373   20.581697    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.284647    3.643743   23.306223    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.328083    5.586829   24.642439    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.637969    5.568049   24.619724    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.912428    3.690725   23.188028    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.735495    1.897061   11.121477    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.464259   -0.044712    9.906575    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.518205   -0.016401   12.456152    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.872157    1.872939   13.789380    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.876547    1.833288   16.443747    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.592360   -0.001255   15.046399    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.549665    0.000250   17.743198    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.842562    1.840296   19.185659    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826653    1.832459   21.938093    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.530525   -0.003191   20.467439    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.514514   -0.007158   23.158536    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.726829    1.883578   24.655398    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.740354    5.485962   11.119473    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.321230    3.772212    9.592062    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.480470    3.675397   12.376297    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.869368    5.517380   13.756039    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.866839    5.555572   16.416284    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.579030    3.691932   15.053713    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.552100    3.689330   17.746475    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.850123    5.547608   19.179380    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827242    5.521452   21.882932    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.527956    3.680099   20.469182    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.516425    3.680495   23.180736    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.983288    5.566576   24.459740    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.917058    0.770559   26.290657    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.864761    4.129373    7.903330    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.045090    6.456485   26.275394    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.556885   -0.996031    8.306019    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.427457    0.571217    8.085675    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.769330    4.825486   26.286009    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.785737    5.170177    8.421113    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.088745    1.848301   26.555421    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.251906    3.002333   26.329965    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.197168    2.314591    8.410158    ( 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 04:28:09 -5824.516717  -1.78
iter:   2 04:29:28 -5828.477721  -1.75  -1.86
iter:   3 04:30:42 -5821.711592  -2.15  -1.92
iter:   4 04:31:55 -5822.153533  -2.74  -2.15
iter:   5 04:33:14 -5820.253479  -3.86  -2.13
iter:   6 04:34:28 -5819.911489  -4.18  -2.47
iter:   7 04:35:43 -5820.040444c -3.92  -2.62
iter:   8 04:36:56 -5819.697332c -3.67  -2.51
iter:   9 04:38:11 -5819.680629c -4.95  -2.80
iter:  10 04:39:25 -5819.664768c -4.07  -2.85
iter:  11 04:40:42 -5819.647700c -4.75  -3.09
iter:  12 04:41:57 -5819.651686c -5.22  -3.16
iter:  13 04:43:18 -5819.693304c -4.60  -3.24
iter:  14 04:44:33 -5819.659343c -4.52  -2.97
iter:  15 04:46:12 -5819.648796c -5.09  -3.09
iter:  16 04:47:31 -5819.648039c -6.23  -3.62
iter:  17 04:48:49 -5819.643642c -5.64  -3.66
iter:  18 04:50:03 -5819.645198c -5.96  -3.85
iter:  19 04:51:26 -5819.644166c -6.53  -4.05c
iter:  20 04:52:59 -5819.645103c -6.39  -4.21c
iter:  21 04:54:13 -5819.644941c -7.27  -4.26c
iter:  22 04:55:26 -5819.644629c -7.43c -4.26c

Converged after 22 iterations.

Dipole moment: (-73.369572, -6.786319, -0.169951) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +578.073759
Potential:     -633.458451
External:        +0.000000
XC:            -5762.903693
Entropy (-ST):   -0.750877
Local:           -0.980805
--------------------------
Free energy:   -5820.020068
Extrapolated:  -5819.644629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.39207    1.67926
  0   430      0.65196    0.56040
  0   431      0.73544    0.28903
  0   432      0.82982    0.12336

  1   429      0.17313    1.95811
  1   430      0.31887    1.83172
  1   431      0.37612    1.71992
  1   432      0.41342    1.61750


Fermi level: 0.55761

No gap

Forces in eV/Ang:
  0 Cu    0.30997    0.20179    0.05171
  1 Cu    0.07792   -0.11497    0.19949
  2 Cu    0.03315   -0.00057   -0.05802
  3 Cu    0.01280    0.12553    0.21824
  4 Cu   -0.09086   -0.01229   -0.30342
  5 Cu   -0.10530    0.00202   -0.07056
  6 Cu   -0.03198    0.00247   -0.02636
  7 Cu    0.13502    0.00859   -0.17197
  8 Cu   -0.03643    0.01207   -0.02855
  9 Cu    0.00551   -0.00727   -0.00697
 10 Cu    0.00435    0.01006    0.15247
 11 Cu    0.00610    0.02674    0.07883
 12 Cu    0.01832    0.01578   -0.05447
 13 Cu    0.00275    0.00291   -0.03628
 14 Cu   -0.02659    0.00298   -0.12152
 15 Cu    0.03848    0.01074    0.02564
 16 Cu    0.06771   -0.01152    0.16314
 17 Cu    0.09594    0.00559   -0.02910
 18 Cu   -0.01761    0.00366    0.09543
 19 Cu   -0.01139   -0.00921   -0.15894
 20 Cu    0.07966    0.01261   -0.25900
 21 Cu    0.12821    0.01100   -0.63801
 22 Cu    0.13908    0.01838   -0.20578
 23 Cu    0.03123    0.02708    0.11734
 24 Cu    0.21562    0.06442    0.20683
 25 Cu    0.09779    0.10441    0.05151
 26 Cu    0.02379    0.01190   -0.06427
 27 Cu   -0.24252    0.09198    0.37878
 28 Cu    0.04299   -0.01578   -0.02043
 29 Cu   -0.10132    0.01447   -0.13294
 30 Cu   -0.02279   -0.00072   -0.04689
 31 Cu   -0.00351   -0.02465   -0.19871
 32 Cu   -0.04882   -0.00011    0.10407
 33 Cu    0.02665    0.01044   -0.01896
 34 Cu   -0.02620   -0.01344    0.10379
 35 Cu   -0.04304   -0.00762    0.11414
 36 Cu    0.04469   -0.01918    0.00851
 37 Cu   -0.02152   -0.00473    0.13521
 38 Cu    0.02995   -0.00421   -0.19227
 39 Cu    0.00808   -0.01190   -0.02242
 40 Cu    0.06119    0.00098    0.10368
 41 Cu    0.11208    0.01111   -0.05901
 42 Cu   -0.03198    0.00784    0.18301
 43 Cu    0.00555    0.01226   -0.09487
 44 Cu    0.09030    0.07507   -0.26259
 45 Cu    0.05415    0.00340    0.19439
 46 Cu   -0.25123    0.21152   -0.64370
 47 Cu    0.03711   -0.01354    0.07103
 48 Cu    0.01882   -0.20940    0.07427
 49 Cu    0.12027    0.03731    0.18523
 50 Cu   -0.02275   -0.02117   -0.11734
 51 Cu   -0.06030   -0.06107    0.04369
 52 Cu   -0.01325    0.04342    0.15157
 53 Cu   -0.07435    0.00351    0.23930
 54 Cu   -0.01189   -0.00540    0.15209
 55 Cu   -0.00163    0.01337   -0.01677
 56 Cu   -0.04991    0.03203   -0.04460
 57 Cu   -0.02162   -0.03209    0.06011
 58 Cu   -0.07395    0.06112   -0.00318
 59 Cu   -0.13761    0.04182    0.00837
 60 Cu    0.04654    0.24673    0.14636
 61 Cu   -0.03472   -0.19891    0.47870
 62 Cu   -0.00367    0.01751    0.15412
 63 Cu   -0.04163    0.07600    0.07649
 64 Cu   -0.00282   -0.04806    0.20573
 65 Cu   -0.03236    0.01205    0.22071
 66 Cu   -0.00364   -0.00080    0.12509
 67 Cu   -0.05178   -0.00865    0.01240
 68 Cu   -0.03706   -0.01022    0.01789
 69 Cu   -0.03139    0.05331    0.04156
 70 Cu   -0.09635   -0.00343    0.01347
 71 Cu   -0.35995   -0.09843    0.13069
 72 Cl    0.07041   -0.48221   -0.19433
 73 Cl   -0.04184   -0.12013   -0.34788
 74 Cl   -0.08301   -0.18423   -0.41524
 75 Cl    0.20881    0.02427   -0.19806
 76 Cl    0.18276    0.21524   -0.04315
 77 Cl   -0.21006   -0.14703    0.30795
 78 Cl   -0.41201   -0.10997    0.08072
 79 Cl    0.38510    0.11592    0.26155
 80 Cl    0.16465    0.30149   -0.50167
 81 Cl   -0.19338   -0.38556   -0.11413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.878703   -0.021623    9.869976    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.474485    1.878262   11.148379    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.111918    1.861901   11.170625    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.167395    0.027695    9.758130    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.256986    0.021520   12.498868    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.252528    1.840169   13.824487    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.615066    1.840727   13.864832    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.837480    0.017462   12.525795    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.954556   -0.008935   15.186781    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.632012    1.845340   16.547800    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.255485    1.843744   16.451010    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.336303   -0.014404   15.138888    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.310954   -0.011327   17.871621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.226199    1.839121   19.161126    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.598264    1.843656   19.267260    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.917033   -0.013539   17.838989    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894195   -0.010407   20.491422    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.600584    1.858673   21.974661    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.215264    1.846438   21.852814    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277298    0.011357   20.617320    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.283143    0.053985   23.283748    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.144114    1.857945   24.722899    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.500548    1.814303   24.800695    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.917131    0.023205   23.188882    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.731274    3.681091    9.796999    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.488212    5.537399   11.236432    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.081040    5.506757   11.269889    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.174732    3.754974    9.773520    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.243659    3.696696   12.460061    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.250264    5.541530   13.856281    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.621140    5.551972   13.877891    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.838160    3.678328   12.541217    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.952736    3.689530   15.152666    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.624180    5.532488   16.558299    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.264417    5.543569   16.450610    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.353167    3.693025   15.134521    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.298010    3.694225   17.855771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.238984    5.544508   19.112620    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584955    5.538021   19.306335    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.926813    3.692807   17.848647    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895773    3.701083   20.517316    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.542720    5.554522   21.997868    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.210077    5.545035   21.834225    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.275845    3.669229   20.592882    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.280520    3.634684   23.308672    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.303010    5.600160   24.641542    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.623708    5.590109   24.598422    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.915201    3.692741   23.204979    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.726227    1.900867   11.119419    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.442249   -0.058462    9.900385    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.503725   -0.016640   12.458047    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.866099    1.881924   13.785329    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.884193    1.836030   16.435563    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.596958   -0.000916   15.039727    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.560157   -0.000430   17.730244    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.846695    1.840369   19.182175    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.813869    1.833925   21.940031    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.532726   -0.002610   20.455714    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.522277   -0.001552   23.144201    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.743645    1.894349   24.689795    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.736417    5.481534   11.112729    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.313441    3.792763    9.584570    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.455237    3.674832   12.363731    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.865226    5.510055   13.748265    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.877160    5.550551   16.412228    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.579154    3.690003   15.039442    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.559451    3.687548   17.730075    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.850728    5.545920   19.178591    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.829681    5.518519   21.885486    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.526333    3.679862   20.454530    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.522648    3.675872   23.173279    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.963404    5.575090   24.467049    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.979797    0.630224   26.211310    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.833092    4.162886    7.899648    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.029076    6.528565   26.214910    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.678926   -1.079020    8.375723    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.410128    0.656595    8.116336    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.750467    4.738820   26.237491    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.812214    5.223254    8.547700    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.091259    1.874055   26.551431    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.252881    3.109701   26.224645    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.151477    2.215354    8.512399    ( 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 04:57:25 -5822.288698  -1.89
iter:   2 04:58:42 -5823.097738  -2.07  -2.02
iter:   3 05:00:14 -5819.925121  -2.60  -2.13
iter:   4 05:01:39 -5819.876421  -4.02  -2.62
iter:   5 05:02:58 -5820.255112c -3.57  -2.68
iter:   6 05:04:22 -5819.763779  -3.44  -2.47
iter:   7 05:05:37 -5819.732412  -4.21  -2.94
iter:   8 05:06:52 -5819.737840c -4.74  -3.17
iter:   9 05:08:07 -5819.733607c -5.65  -3.20
iter:  10 05:09:28 -5819.727566c -4.58  -3.26
iter:  11 05:10:43 -5819.733828c -5.31  -3.49
iter:  12 05:11:58 -5819.729000c -5.29  -3.47
iter:  13 05:13:31 -5819.727763c -6.03  -3.67
iter:  14 05:14:46 -5819.728131c -5.80  -3.81
iter:  15 05:15:59 -5819.727478c -6.07  -4.05c
iter:  16 05:17:18 -5819.727556c -6.48  -4.21c
iter:  17 05:18:32 -5819.727377c -6.60  -4.06c
iter:  18 05:19:46 -5819.727374c -6.62  -4.36c
iter:  19 05:21:04 -5819.727977c -7.14  -4.44c
iter:  20 05:22:18 -5819.727596c -7.70c -4.30c

Converged after 20 iterations.

Dipole moment: (-73.413437, -8.478728, -0.231700) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +589.514487
Potential:     -642.335541
External:        +0.000000
XC:            -5765.501906
Entropy (-ST):   -0.715617
Local:           -1.046828
--------------------------
Free energy:   -5820.085404
Extrapolated:  -5819.727596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.40650    1.79069
  0   430      0.71725    0.55337
  0   431      0.81717    0.24690
  0   432      0.89619    0.12013

  1   429      0.22048    1.96427
  1   430      0.33848    1.88821
  1   431      0.44246    1.71311
  1   432      0.47214    1.63221


Fermi level: 0.62116

No gap

Forces in eV/Ang:
  0 Cu    0.37334    0.34684    0.46025
  1 Cu    0.13823   -0.11569    0.24532
  2 Cu    0.06394    0.00643   -0.01260
  3 Cu    0.02982    0.11523    0.32812
  4 Cu   -0.13251   -0.02298   -0.27034
  5 Cu   -0.10535   -0.00428   -0.07601
  6 Cu   -0.03198   -0.01473   -0.04244
  7 Cu    0.15634    0.01223   -0.16604
  8 Cu   -0.04254    0.01757   -0.03813
  9 Cu   -0.00174   -0.00850   -0.02655
 10 Cu   -0.00173    0.01251    0.12934
 11 Cu   -0.00139    0.02372    0.06741
 12 Cu    0.01710   -0.00162   -0.05397
 13 Cu   -0.00049    0.00565   -0.03579
 14 Cu   -0.00643   -0.00224   -0.14824
 15 Cu    0.04454    0.01083    0.02551
 16 Cu    0.07679   -0.01311    0.19315
 17 Cu    0.04223    0.01584   -0.03802
 18 Cu   -0.02758    0.00794    0.12898
 19 Cu    0.01187   -0.01254   -0.19190
 20 Cu    0.09032    0.00219   -0.21503
 21 Cu    0.04462   -0.04414   -0.72530
 22 Cu    0.23162    0.00971   -0.33434
 23 Cu    0.04106    0.04032    0.07068
 24 Cu    0.24010    0.09591    0.32759
 25 Cu    0.16849    0.12596    0.01860
 26 Cu    0.03259    0.05984   -0.08102
 27 Cu   -0.13420   -0.04124    0.65658
 28 Cu    0.04547   -0.02208    0.00614
 29 Cu   -0.11391    0.01425   -0.15060
 30 Cu   -0.00074    0.00696   -0.05438
 31 Cu    0.00773   -0.02965   -0.25941
 32 Cu   -0.02803   -0.00437    0.10839
 33 Cu    0.03815    0.01575   -0.03176
 34 Cu   -0.03475   -0.01333    0.11692
 35 Cu   -0.07984    0.00263    0.11224
 36 Cu    0.04874   -0.00045   -0.00294
 37 Cu   -0.02676   -0.00738    0.13833
 38 Cu    0.01953   -0.00218   -0.21406
 39 Cu    0.00462   -0.01098   -0.01027
 40 Cu    0.05654    0.00266    0.11883
 41 Cu    0.14318    0.01375   -0.07236
 42 Cu   -0.03868    0.00644    0.19971
 43 Cu    0.02863    0.01924   -0.10278
 44 Cu    0.10866    0.11114   -0.22204
 45 Cu    0.09357   -0.00494    0.09915
 46 Cu   -0.21900    0.17724   -0.50023
 47 Cu    0.03005   -0.01098    0.02121
 48 Cu   -0.02737   -0.23882    0.05492
 49 Cu    0.25662    0.06920    0.33889
 50 Cu   -0.00731   -0.02409   -0.16119
 51 Cu   -0.05673   -0.11137    0.01470
 52 Cu   -0.01917    0.03508    0.15654
 53 Cu   -0.07721    0.00118    0.24706
 54 Cu   -0.02686   -0.00848    0.17456
 55 Cu   -0.02009    0.01065   -0.01963
 56 Cu    0.01819    0.04328   -0.06687
 57 Cu   -0.03374   -0.04231    0.07815
 58 Cu   -0.12315    0.04829    0.03090
 59 Cu   -0.24182   -0.00413   -0.33462
 60 Cu    0.00149    0.34338    0.28264
 61 Cu   -0.22830   -0.34808    0.55202
 62 Cu    0.05596    0.00475    0.18866
 63 Cu   -0.04807    0.11461    0.06116
 64 Cu   -0.02201   -0.03886    0.19233
 65 Cu   -0.03897    0.02229    0.25756
 66 Cu   -0.01279    0.00660    0.15840
 67 Cu   -0.03361   -0.00374    0.00152
 68 Cu   -0.05689   -0.01169    0.01129
 69 Cu   -0.02928    0.05965    0.07139
 70 Cu   -0.13546    0.02774    0.04635
 71 Cu   -0.20327   -0.21897   -0.10149
 72 Cl   -0.07025   -0.27549   -0.18107
 73 Cl    0.21410   -0.29663   -0.38733
 74 Cl   -0.10120   -0.11460   -0.14161
 75 Cl   -0.34457   -0.14429   -0.42144
 76 Cl    0.28898    0.26841   -0.20635
 77 Cl   -0.46246   -0.10302    0.28232
 78 Cl   -0.54690    0.19724   -0.49812
 79 Cl    0.60507    0.06675    0.63721
 80 Cl    0.26104    0.20321   -0.38238
 81 Cl   -0.13594   -0.42679   -0.45147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.926106    0.014278    9.806967    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.498528    1.866000   11.177756    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.123183    1.861978   11.167385    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.201095    0.038978    9.776782    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.253202    0.019141   12.492656    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.234886    1.837110   13.827054    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.607719    1.838749   13.862853    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.851292    0.016031   12.489493    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.945940   -0.008349   15.177744    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.634470    1.843551   16.545313    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.252033    1.842502   16.477423    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.328828   -0.009845   15.153231    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.312127   -0.005210   17.862671    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.223160    1.838542   19.167152    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.598941    1.844381   19.253032    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.920228   -0.014081   17.841374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899098   -0.013958   20.505287    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.620241    1.857282   21.954942    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.212203    1.845189   21.855533    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.274394    0.016005   20.584601    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282772    0.060387   23.221692    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.158900    1.857644   24.642601    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.530235    1.814055   24.757485    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.921669    0.021138   23.202888    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.766644    3.682753    9.802660    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.512235    5.550566   11.239161    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.089516    5.511680   11.261935    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.190010    3.749166    9.789843    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.251150    3.695824   12.463771    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.235178    5.547398   13.852711    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.611592    5.554949   13.870610    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.841699    3.678523   12.529390    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.943021    3.691602   15.161813    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.623517    5.535658   16.552046    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.259972    5.545087   16.470035    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.347633    3.692091   15.150612    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.304410    3.688348   17.857364    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.233794    5.545683   19.141859    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587368    5.538679   19.275496    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.929239    3.694183   17.845074    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.901788    3.704596   20.525256    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.556459    5.556861   21.955778    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.210380    5.547377   21.875191    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.275669    3.666522   20.566646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.284600    3.639758   23.239265    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.283249    5.597057   24.728862    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.601059    5.608323   24.503986    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.918288    3.697237   23.214969    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.739020    1.885691   11.169815    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.462996   -0.051933    9.942656    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.499556   -0.018753   12.476530    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.853351    1.881587   13.814466    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.878004    1.844640   16.463223    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.583991   -0.000885   15.083264    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.559290   -0.002460   17.759927    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.842588    1.842715   19.184977    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.803838    1.838511   21.928405    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.529119   -0.006498   20.467593    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.518623    0.003814   23.143017    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.750429    1.900099   24.690106    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.755222    5.505657   11.168111    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.311786    3.766469    9.650745    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.451440    3.678784   12.398203    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.856034    5.513333   13.780870    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.876018    5.542199   16.449710    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.563592    3.692463   15.074226    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.554978    3.689276   17.755051    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.844776    5.544584   19.182605    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.829945    5.520317   21.871284    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.519609    3.687492   20.462507    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.516997    3.677519   23.169134    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.913656    5.558897   24.440671    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.002184    0.638181   26.169929    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.845553    4.110996    7.873582    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.064493    6.445492   26.185966    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.606732   -1.023021    8.332273    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.467466    0.661019    8.096331    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.636722    4.758493   26.223772    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.785589    5.147775    8.532097    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.129375    1.889909   26.586452    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.289732    3.087523   26.152632    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.122342    2.219712    8.492359    ( 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 05:24:18 -5849.306697  -1.48
iter:   2 05:25:32 -6270.252298  +0.38  -1.57
iter:   3 05:27:01 -5832.609833  -0.55  -0.88
iter:   4 05:28:34 -5829.547116  -1.89  -1.87
iter:   5 05:30:16 -5830.462444  -2.96  -1.81
iter:   6 05:31:30 -5825.647578  -3.04  -1.82
iter:   7 05:32:45 -5823.753378  -3.59  -2.10
iter:   8 05:34:18 -5823.090729  -2.27  -2.21
iter:   9 05:35:43 -5822.037875  -3.85  -2.05
iter:  10 05:36:58 -5820.992073  -3.52  -2.17
iter:  11 05:38:16 -5821.105658  -4.19  -2.36
iter:  12 05:39:32 -5820.772540c -3.59  -2.33
iter:  13 05:40:47 -5820.330780  -2.93  -2.41
iter:  14 05:42:01 -5820.282729  -3.94  -2.75
iter:  15 05:43:16 -5820.272706c -3.85  -2.83
iter:  16 05:44:31 -5820.259942c -4.86  -2.96
iter:  17 05:45:47 -5820.252486c -4.17  -3.02
iter:  18 05:47:02 -5820.297245c -4.44  -3.08
iter:  19 05:48:20 -5820.252719c -4.11  -2.88
iter:  20 05:49:51 -5820.248101c -5.04  -3.18
iter:  21 05:51:18 -5820.244025c -5.15  -3.38
iter:  22 05:52:40 -5820.241286c -4.90  -3.48
iter:  23 05:53:53 -5820.240773c -5.61  -3.62
iter:  24 05:55:07 -5820.241196c -5.80  -3.80
iter:  25 05:56:21 -5820.240669c -6.52  -4.01c
iter:  26 05:57:34 -5820.241328c -6.09  -4.09c
iter:  27 05:58:52 -5820.240919c -6.32  -4.13c
iter:  28 06:00:14 -5820.240879c -7.04  -4.08c
iter:  29 06:01:28 -5820.241308c -6.97  -4.37c
iter:  30 06:02:44 -5820.241227c -7.34  -4.47c
iter:  31 06:03:58 -5820.241126c -6.67  -4.49c
iter:  32 06:05:12 -5820.241039c -8.11c -4.69c

Converged after 32 iterations.

Dipole moment: (-77.836283, -10.837647, -0.150990) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +586.042428
Potential:     -639.712164
External:        +0.000000
XC:            -5765.158840
Entropy (-ST):   -0.712207
Local:           -1.056360
--------------------------
Free energy:   -5820.597143
Extrapolated:  -5820.241039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.36051    1.80678
  0   430      0.67776    0.56302
  0   431      0.78484    0.23677
  0   432      0.85764    0.12179

  1   429      0.18998    1.96187
  1   430      0.29232    1.89740
  1   431      0.40414    1.71609
  1   432      0.43404    1.63521


Fermi level: 0.58406

No gap

Forces in eV/Ang:
  0 Cu    0.12630    0.11902    0.26362
  1 Cu    0.09928   -0.03491    0.09978
  2 Cu    0.09613    0.03809    0.04269
  3 Cu   -0.10143    0.15787    0.36405
  4 Cu   -0.11203   -0.02152   -0.14416
  5 Cu   -0.05249    0.00375   -0.01360
  6 Cu   -0.02342   -0.02285   -0.02809
  7 Cu    0.08309    0.02503   -0.05006
  8 Cu   -0.02840    0.01337   -0.01233
  9 Cu   -0.01067   -0.00818   -0.02890
 10 Cu   -0.01015    0.00510    0.05116
 11 Cu   -0.02274    0.00240    0.03099
 12 Cu    0.00832   -0.01910   -0.02832
 13 Cu   -0.00297    0.00927   -0.00192
 14 Cu    0.03169   -0.01291   -0.10646
 15 Cu    0.03041    0.00213    0.02952
 16 Cu    0.04126   -0.00842    0.12799
 17 Cu   -0.02825    0.02426   -0.04182
 18 Cu   -0.00957    0.02018    0.09939
 19 Cu    0.03084   -0.02118   -0.16533
 20 Cu    0.01812   -0.02999   -0.06237
 21 Cu   -0.00883   -0.08256   -0.57403
 22 Cu   -0.08923    0.03859   -0.11121
 23 Cu    0.03079    0.03503   -0.00171
 24 Cu    0.07787    0.06685    0.18022
 25 Cu    0.11211    0.08620   -0.07106
 26 Cu    0.04956    0.05836   -0.07775
 27 Cu   -0.12016    0.02986    0.68820
 28 Cu    0.01366    0.00889    0.06266
 29 Cu   -0.07562   -0.00668   -0.06740
 30 Cu    0.00624    0.01002   -0.02478
 31 Cu    0.00336   -0.00862   -0.19494
 32 Cu   -0.00736   -0.00675    0.04478
 33 Cu    0.03383    0.01584   -0.02951
 34 Cu   -0.03561   -0.00150    0.08034
 35 Cu   -0.08658    0.01035    0.06677
 36 Cu    0.02732    0.02160   -0.00765
 37 Cu   -0.03126   -0.00789    0.08191
 38 Cu    0.01971    0.00198   -0.14452
 39 Cu   -0.00060   -0.00089    0.02777
 40 Cu    0.01906    0.00875    0.07235
 41 Cu    0.10672    0.02628   -0.11919
 42 Cu   -0.03128   -0.00086    0.11677
 43 Cu    0.04392    0.03118   -0.08436
 44 Cu    0.06364    0.07723   -0.07187
 45 Cu    0.02400   -0.01154   -0.05863
 46 Cu   -0.16780    0.07037   -0.26248
 47 Cu   -0.00870    0.01280   -0.03541
 48 Cu   -0.00241   -0.16603   -0.01691
 49 Cu    0.21896    0.09737    0.03893
 50 Cu   -0.00097   -0.00448   -0.04847
 51 Cu   -0.03612   -0.10774    0.01434
 52 Cu   -0.01533    0.00456    0.11135
 53 Cu   -0.06670   -0.00272    0.14602
 54 Cu   -0.03227   -0.00990    0.14184
 55 Cu   -0.02878    0.00620   -0.01029
 56 Cu    0.05999    0.03266   -0.08661
 57 Cu   -0.02828   -0.02694    0.07173
 58 Cu   -0.08817    0.00992    0.04945
 59 Cu    0.11792   -0.05431   -0.20945
 60 Cu    0.01853    0.21491    0.06854
 61 Cu   -0.20274   -0.23665    0.29665
 62 Cu    0.09820   -0.00110    0.13998
 63 Cu   -0.03392    0.09307    0.08676
 64 Cu   -0.02621   -0.00074    0.11750
 65 Cu   -0.03454    0.02197    0.19380
 66 Cu   -0.01339    0.01506    0.14941
 67 Cu    0.00449    0.00460   -0.01259
 68 Cu   -0.03234   -0.00637    0.00058
 69 Cu   -0.01342    0.03180    0.08235
 70 Cu   -0.10455    0.04447    0.04979
 71 Cu    0.19320   -0.37969   -0.62293
 72 Cl    0.01913   -0.25721   -0.21232
 73 Cl    0.09418   -0.19997   -0.07838
 74 Cl   -0.29068    0.25746    0.48632
 75 Cl    0.06361   -0.16531   -0.31219
 76 Cl    0.32600    0.09884    0.01386
 77 Cl   -0.28704   -0.19810    0.22803
 78 Cl   -0.48621    0.19039   -0.29634
 79 Cl    0.57570   -0.01548    0.16177
 80 Cl   -0.04773    0.36735   -0.28598
 81 Cl   -0.05703   -0.37392   -0.33202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.983365    0.062509    9.759798    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.520740    1.855635   11.201579    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.138223    1.869651   11.159937    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.234282    0.067599    9.777225    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.235664    0.017225   12.469792    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.212995    1.832716   13.823291    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.596748    1.831902   13.852945    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.863147    0.018375   12.449929    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.936960   -0.008016   15.165230    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.642352    1.839939   16.540812    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.251613    1.839194   16.500534    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.320625   -0.005934   15.164817    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.317681    0.000000   17.855894    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.221103    1.837035   19.172715    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.606769    1.843295   19.239386    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.928360   -0.017590   17.846373    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905670   -0.020107   20.531527    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.637646    1.858947   21.945566    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.208334    1.846136   21.866777    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.273923    0.021052   20.550582    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282373    0.072179   23.166847    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.173308    1.849436   24.538784    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.534067    1.812104   24.748691    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.929879    0.024965   23.224015    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.786368    3.685011    9.799860    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.535736    5.569960   11.225297    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.092567    5.517355   11.248583    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.193527    3.754887    9.838618    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.250050    3.696682   12.472126    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.214129    5.552504   13.841895    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.600811    5.560463   13.855788    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.835991    3.676000   12.501912    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.935592    3.693034   15.169680    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.628234    5.539210   16.543586    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.258477    5.547522   16.490267    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.340356    3.690949   15.168248    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.317093    3.681911   17.861680    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.228913    5.546381   19.174540    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.590062    5.538422   19.241575    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.936329    3.696698   17.846492    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.908494    3.710392   20.544185    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.578343    5.562837   21.909394    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.209955    5.549652   21.925106    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279373    3.663253   20.543710    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.295501    3.642939   23.176907    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.268630    5.599430   24.827089    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.569794    5.636067   24.408375    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.919183    3.703880   23.232232    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.742168    1.859499   11.210188    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.492154   -0.042624    9.962443    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.489029   -0.021902   12.490753    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.836003    1.876106   13.836336    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.875507    1.853822   16.493023    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.571253   -0.001403   15.127437    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.562014   -0.006370   17.795587    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.836277    1.845219   19.186589    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.801075    1.846109   21.909814    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.523739   -0.013521   20.486791    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.510388    0.012734   23.150174    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.784830    1.907183   24.707381    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.769235    5.545190   11.214427    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.277356    3.733792    9.697444    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.449517    3.681611   12.427706    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.842884    5.519802   13.809602    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.879219    5.532137   16.487803    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.545598    3.696038   15.112392    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.552875    3.691883   17.786402    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.843438    5.542689   19.187250    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827662    5.519123   21.855859    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510975    3.697213   20.477998    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.504543    3.679989   23.175786    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.871614    5.502915   24.386235    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.063060    0.516292   26.051116    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.825951    4.075807    7.848890    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.084763    6.470582   26.161390    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.609499   -1.059942    8.307277    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.539857    0.742610    8.092509    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.490027    4.689816   26.196807    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.719352    5.185364    8.582402    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.203560    1.919695   26.637766    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.303188    3.207584   25.993245    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.027094    2.076119    8.513355    ( 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 06:07:11 -5843.944506  -1.40
iter:   2 06:08:26 -6174.273565  +0.15  -1.61
iter:   3 06:09:52 -5830.755267  -0.81  -0.94
iter:   4 06:11:05 -5824.642925  -1.99  -1.93
iter:   5 06:12:21 -5825.463540  -3.13  -2.04
iter:   6 06:13:35 -5823.693974  -3.06  -2.01
iter:   7 06:14:55 -5822.563063  -3.76  -2.24
iter:   8 06:16:19 -5821.331939  -2.53  -2.33
iter:   9 06:17:42 -5821.138672  -4.05  -2.39
iter:  10 06:18:56 -5820.973401c -3.75  -2.47
iter:  11 06:20:10 -5820.789316c -3.73  -2.55
iter:  12 06:21:25 -5820.765280c -3.70  -2.70
iter:  13 06:22:58 -5820.772305c -4.46  -2.85
iter:  14 06:24:12 -5820.775021c -3.78  -2.86
iter:  15 06:25:28 -5820.730517c -4.58  -2.87
iter:  16 06:26:43 -5820.747927c -4.74  -3.16
iter:  17 06:27:59 -5820.731868c -4.16  -2.99
iter:  18 06:29:15 -5820.731092c -5.13  -3.27
iter:  19 06:30:36 -5820.725685c -5.07  -3.34
iter:  20 06:31:50 -5820.724045c -5.34  -3.64
iter:  21 06:33:05 -5820.725383c -6.27  -3.79
iter:  22 06:34:18 -5820.723912c -5.99  -3.80
iter:  23 06:35:33 -5820.724913c -5.82  -3.88
iter:  24 06:36:47 -5820.724908c -6.37  -4.15c
iter:  25 06:38:03 -5820.724960c -6.49  -4.02c
iter:  26 06:39:32 -5820.724524c -6.55  -4.22c
iter:  27 06:40:46 -5820.724558c -7.22  -4.49c
iter:  28 06:42:01 -5820.724526c -7.98c -4.62c

Converged after 28 iterations.

Dipole moment: (-82.767966, -15.639533, -0.105388) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +584.692900
Potential:     -638.572506
External:        +0.000000
XC:            -5765.438514
Entropy (-ST):   -0.692386
Local:           -1.060213
--------------------------
Free energy:   -5821.070719
Extrapolated:  -5820.724526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.32530    1.83561
  0   430      0.66181    0.55691
  0   431      0.77677    0.21784
  0   432      0.84337    0.11818

  1   429      0.18397    1.95734
  1   430      0.23371    1.93081
  1   431      0.37967    1.73274
  1   432      0.41652    1.63535


Fermi level: 0.56659

No gap

Forces in eV/Ang:
  0 Cu   -0.14595   -0.08448    0.03696
  1 Cu    0.05430    0.05635   -0.00127
  2 Cu    0.09537    0.02736    0.10079
  3 Cu   -0.04774    0.03461    0.28063
  4 Cu   -0.00846   -0.02665    0.04006
  5 Cu    0.00386    0.03136    0.05436
  6 Cu   -0.02764   -0.00507    0.00814
  7 Cu    0.00712    0.01996    0.07054
  8 Cu   -0.01285    0.00680    0.02087
  9 Cu   -0.02796   -0.00065   -0.02865
 10 Cu   -0.01310    0.00501   -0.00922
 11 Cu   -0.03852   -0.01445   -0.00686
 12 Cu   -0.00301   -0.02586   -0.02035
 13 Cu   -0.00227    0.01241    0.05544
 14 Cu    0.04882   -0.01792   -0.05361
 15 Cu    0.00942    0.00590    0.02983
 16 Cu    0.00974    0.02257    0.02700
 17 Cu   -0.07287    0.01167   -0.05783
 18 Cu    0.02614    0.03450   -0.01502
 19 Cu    0.04353   -0.03356   -0.12377
 20 Cu   -0.06174   -0.06583    0.05424
 21 Cu    0.00697   -0.05195   -0.21414
 22 Cu   -0.12372    0.05479   -0.05738
 23 Cu   -0.03365   -0.00792   -0.08576
 24 Cu   -0.15370    0.05010    0.12355
 25 Cu    0.02225    0.03777   -0.12778
 26 Cu    0.09795    0.06059   -0.05235
 27 Cu   -0.04035   -0.09576    0.25143
 28 Cu    0.00150    0.03764    0.08800
 29 Cu   -0.02801   -0.03877    0.01746
 30 Cu    0.00138   -0.00022   -0.00269
 31 Cu    0.02077    0.03023   -0.09418
 32 Cu   -0.01067   -0.00976   -0.03653
 33 Cu    0.01619    0.01208   -0.03427
 34 Cu   -0.03392    0.00571    0.03795
 35 Cu   -0.07887    0.01125   -0.00434
 36 Cu   -0.00409    0.03328   -0.02872
 37 Cu   -0.02680   -0.00468    0.02839
 38 Cu    0.03331    0.01203   -0.05910
 39 Cu   -0.01151   -0.00193    0.04640
 40 Cu   -0.01708   -0.00629   -0.00526
 41 Cu    0.01702    0.03378   -0.14768
 42 Cu   -0.01110   -0.00094    0.03122
 43 Cu    0.05434    0.04480   -0.08267
 44 Cu    0.01863    0.02510    0.04170
 45 Cu   -0.12782   -0.02779   -0.17543
 46 Cu   -0.02762   -0.13243    0.17075
 47 Cu   -0.08087    0.05017   -0.07409
 48 Cu    0.01997   -0.00244   -0.05181
 49 Cu    0.17200    0.09205   -0.11754
 50 Cu   -0.02625    0.02563    0.05496
 51 Cu   -0.01571   -0.08389    0.04212
 52 Cu   -0.01992   -0.03114    0.04959
 53 Cu   -0.05937   -0.00915    0.04383
 54 Cu   -0.03832   -0.00726    0.08907
 55 Cu   -0.01523    0.00423    0.01171
 56 Cu    0.04131    0.01710   -0.05608
 57 Cu   -0.00613    0.00564    0.05761
 58 Cu    0.05769   -0.04158    0.05005
 59 Cu    0.30117   -0.12926   -0.15061
 60 Cu    0.01526    0.04444   -0.06605
 61 Cu    0.04111   -0.12118    0.11500
 62 Cu    0.12636    0.02079    0.08710
 63 Cu   -0.02660    0.06367    0.11446
 64 Cu   -0.03696    0.04350    0.03638
 65 Cu   -0.00984    0.00910    0.10270
 66 Cu   -0.01123    0.01940    0.12096
 67 Cu    0.02469    0.00804   -0.01414
 68 Cu    0.01136    0.01766   -0.03777
 69 Cu    0.01671   -0.01117    0.08324
 70 Cu   -0.02489    0.00697    0.00018
 71 Cu    0.18911   -0.08689   -0.30453
 72 Cl    0.01455    0.00786   -0.21844
 73 Cl    0.05999   -0.24914    0.05987
 74 Cl   -0.05483    0.24366    0.34033
 75 Cl    0.24729   -0.14263    0.01817
 76 Cl    0.26191   -0.04760    0.14567
 77 Cl   -0.26026   -0.10429   -0.03255
 78 Cl   -0.28444    0.00216   -0.07082
 79 Cl    0.26854   -0.03490   -0.11492
 80 Cl   -0.08697    0.13534   -0.17475
 81 Cl   -0.21681    0.22739   -0.10779

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.008070    0.087890    9.745376    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.545524    1.855467   11.234926    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.161988    1.876775   11.188625    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.258201    0.087875    9.823425    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.222196    0.012973   12.476702    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.192389    1.834272   13.842420    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.579364    1.826542   13.860461    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.867501    0.021596   12.447697    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.922427   -0.007482   15.167854    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.642290    1.837950   16.540381    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.245910    1.836964   16.521487    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.302837   -0.003674   15.181180    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.319267    0.003193   17.850407    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.217809    1.837880   19.182632    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.617564    1.841787   19.223239    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.932381   -0.019379   17.853611    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.908428   -0.020208   20.541211    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.638479    1.861486   21.921884    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.207333    1.852428   21.859027    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277407    0.022769   20.504644    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.272373    0.068755   23.116324    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.199821    1.836274   24.411852    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.530761    1.818301   24.701637    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.928213    0.023198   23.207122    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.795859    3.693894    9.828811    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.556436    5.587511   11.216572    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.111568    5.530468   11.254229    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.209359    3.743621    9.916895    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.245039    3.701972   12.509251    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.191114    5.552175   13.853548    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585254    5.565395   13.856019    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.831777    3.680019   12.490766    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.922155    3.694270   15.176943    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.628619    5.544107   16.537806    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.250776    5.551422   16.515022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.321898    3.691409   15.188872    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.324081    3.680224   17.862557    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.221349    5.547791   19.198152    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.593335    5.540564   19.206332    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.938416    3.700000   17.853279    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.908778    3.714142   20.546929    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.593515    5.570338   21.841086    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.209707    5.551497   21.948664    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.286841    3.666111   20.509087    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.303587    3.651676   23.119550    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.223369    5.598834   24.844245    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.522426    5.638694   24.319628    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.907887    3.717138   23.219296    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.753575    1.840103   11.254294    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.536807   -0.026432    9.981313    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.474581   -0.018480   12.529714    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.814633    1.866217   13.872800    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.867018    1.858020   16.525507    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.550632   -0.002447   15.173995    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.558400   -0.009858   17.832691    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.828031    1.848510   19.185858    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.803201    1.855290   21.870546    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.517564   -0.016662   20.500247    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.515082    0.014663   23.143681    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.864118    1.892394   24.673169    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.786396    5.578951   11.260636    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.287164    3.697047    9.769597    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.460431    3.687783   12.472302    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823263    5.529510   13.859995    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.874241    5.529895   16.525106    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.525018    3.699645   15.157995    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.547288    3.696892   17.824010    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.844796    5.542531   19.186836    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.828887    5.522926   21.825356    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.505044    3.703917   20.491506    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.495268    3.682362   23.162291    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.840030    5.464246   24.322398    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.119788    0.525023   25.930616    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.861711    3.981672    7.871359    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.068659    6.441625   26.148474    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.628711   -1.035516    8.304109    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.630080    0.741773    8.122957    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.338601    4.679446   26.161750    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.702104    5.086093    8.607484    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.299998    1.930667   26.633849    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.348705    3.194296   25.850618    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.979993    2.125842    8.501689    ( 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 06:44:01 -5856.033149  -1.35
iter:   2 06:45:17 -6328.581263  +0.46  -1.55
iter:   3 06:46:31 -5830.115870  -0.55  -0.85
iter:   4 06:47:45 -5837.385634  -1.79  -1.96
iter:   5 06:49:00 -5833.969677  -3.04  -1.67
iter:   6 06:50:21 -5834.322202  -3.62  -1.74
iter:   7 06:51:38 -5827.108340  -2.98  -1.75
iter:   8 06:52:52 -5825.708491  -2.21  -2.04
iter:   9 06:54:28 -5822.932129  -3.62  -1.91
iter:  10 06:55:47 -5822.242993  -3.64  -2.16
iter:  11 06:57:15 -5822.523836  -3.30  -2.25
iter:  12 06:58:38 -5821.192855  -3.44  -2.22
iter:  13 07:00:02 -5821.005589  -3.10  -2.51
iter:  14 07:01:23 -5820.968145c -3.96  -2.78
iter:  15 07:02:38 -5820.989464c -4.32  -2.90
iter:  16 07:03:52 -5820.947884c -4.62  -2.84
iter:  17 07:05:07 -5820.934567c -4.53  -3.01
iter:  18 07:06:22 -5820.955126c -4.60  -3.20
iter:  19 07:07:36 -5820.935040c -5.21  -3.10
iter:  20 07:08:51 -5820.937361c -5.39  -3.38
iter:  21 07:10:20 -5820.933212c -5.38  -3.36
iter:  22 07:11:37 -5820.933315c -5.63  -3.64
iter:  23 07:12:51 -5820.932202c -6.01  -3.54
iter:  24 07:14:06 -5820.931765c -6.13  -3.71
iter:  25 07:15:46 -5820.932690c -5.89  -3.85
iter:  26 07:17:16 -5820.932045c -6.79  -3.98
iter:  27 07:18:31 -5820.932035c -7.36  -4.26c
iter:  28 07:19:45 -5820.931951c -6.72  -4.32c
iter:  29 07:21:00 -5820.931826c -7.20  -4.48c
iter:  30 07:22:15 -5820.931906c -7.86c -4.49c

Converged after 30 iterations.

Dipole moment: (-84.442943, -17.496598, -0.044236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +590.540704
Potential:     -643.172961
External:        +0.000000
XC:            -5766.950311
Entropy (-ST):   -0.689911
Local:           -1.004382
--------------------------
Free energy:   -5821.276861
Extrapolated:  -5820.931906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.31056    1.83411
  0   430      0.63866    0.58720
  0   431      0.76421    0.21178
  0   432      0.80827    0.14165

  1   429      0.18336    1.95056
  1   430      0.21091    1.93538
  1   431      0.35509    1.75258
  1   432      0.39121    1.66307


Fermi level: 0.55087

No gap

Forces in eV/Ang:
  0 Cu   -0.10844   -0.07802    0.04714
  1 Cu   -0.01225    0.06435   -0.06186
  2 Cu    0.01890   -0.04192    0.11206
  3 Cu    0.06720   -0.00175    0.04696
  4 Cu    0.08777   -0.00267    0.16089
  5 Cu    0.03031    0.05850    0.07184
  6 Cu   -0.01750    0.02580    0.03478
  7 Cu   -0.02711    0.00890    0.11645
  8 Cu   -0.00707    0.00135    0.03668
  9 Cu   -0.04056    0.01160   -0.02382
 10 Cu   -0.01765    0.02068   -0.01794
 11 Cu   -0.02423   -0.01881   -0.02639
 12 Cu   -0.01074   -0.01640   -0.02940
 13 Cu    0.00643    0.01435    0.05785
 14 Cu    0.02010   -0.01115   -0.02417
 15 Cu   -0.00911    0.02217    0.01964
 16 Cu    0.00987    0.05290   -0.05221
 17 Cu   -0.07470   -0.01154   -0.05400
 18 Cu    0.02339    0.01375   -0.17659
 19 Cu    0.02881   -0.02189   -0.04976
 20 Cu   -0.06127   -0.03830    0.04025
 21 Cu    0.01912    0.04755   -0.02137
 22 Cu    0.02458    0.06634   -0.12035
 23 Cu   -0.09935   -0.06847   -0.13005
 24 Cu   -0.15182    0.02245   -0.00815
 25 Cu   -0.02456    0.00876   -0.07587
 26 Cu    0.10473    0.04679   -0.02476
 27 Cu   -0.06076   -0.05077    0.18638
 28 Cu    0.01346    0.05243    0.09212
 29 Cu    0.01103   -0.04870    0.04309
 30 Cu   -0.00363   -0.00960    0.00277
 31 Cu    0.04985    0.08337    0.01298
 32 Cu   -0.02429   -0.01019   -0.05708
 33 Cu   -0.00900   -0.00482   -0.03840
 34 Cu   -0.02972   -0.00888    0.00863
 35 Cu   -0.04966    0.00725   -0.03337
 36 Cu   -0.02833    0.02660   -0.05472
 37 Cu   -0.00183   -0.00255    0.00483
 38 Cu    0.03832    0.01649   -0.00801
 39 Cu   -0.01778   -0.01479    0.02361
 40 Cu   -0.01670   -0.02256   -0.06054
 41 Cu   -0.05753    0.02894   -0.07133
 42 Cu    0.01131    0.00557   -0.03830
 43 Cu    0.03616    0.03742   -0.05680
 44 Cu   -0.02898   -0.01610    0.04060
 45 Cu   -0.16575   -0.02803   -0.17565
 46 Cu    0.08021   -0.18961    0.34828
 47 Cu   -0.08516    0.04761   -0.09864
 48 Cu    0.03823    0.10895   -0.02982
 49 Cu    0.14222   -0.01182    0.04863
 50 Cu   -0.00680    0.01044    0.03763
 51 Cu    0.00433   -0.04034    0.04601
 52 Cu   -0.02602   -0.04240    0.00133
 53 Cu   -0.04736   -0.00662   -0.01004
 54 Cu   -0.03993    0.00666    0.03234
 55 Cu    0.01652    0.00315    0.02441
 56 Cu    0.02625   -0.02104    0.01867
 57 Cu    0.02148    0.01945    0.02684
 58 Cu    0.13309   -0.09291   -0.00942
 59 Cu    0.21924   -0.19396   -0.13637
 60 Cu   -0.01349   -0.10397   -0.15045
 61 Cu    0.04676   -0.09917    0.05071
 62 Cu    0.10218    0.03291    0.05736
 63 Cu   -0.01484    0.03628    0.07396
 64 Cu   -0.04287    0.05740   -0.01871
 65 Cu    0.01410   -0.00210    0.03938
 66 Cu   -0.01116    0.01074    0.06076
 67 Cu    0.01207    0.00953   -0.00478
 68 Cu    0.03504    0.01369   -0.05445
 69 Cu    0.03950   -0.01504    0.05177
 70 Cu    0.02586   -0.02961   -0.06951
 71 Cu    0.08273    0.20392    0.09114
 72 Cl   -0.04246   -0.11784   -0.06138
 73 Cl   -0.10227   -0.13172    0.12402
 74 Cl    0.08610    0.13162    0.07630
 75 Cl    0.08942   -0.13877    0.11991
 76 Cl    0.13558   -0.07070   -0.02540
 77 Cl    0.05756   -0.00150   -0.19081
 78 Cl    0.00205    0.22175   -0.00576
 79 Cl   -0.05322   -0.09154   -0.16496
 80 Cl   -0.20402    0.24685    0.04360
 81 Cl   -0.13812    0.04124   -0.01623

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.005053    0.091390    9.773416    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.546314    1.861933   11.234313    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.167899    1.875026   11.203825    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.268807    0.092689    9.827775    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.224925    0.012209   12.483371    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.190736    1.841557   13.849162    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.573163    1.827650   13.862037    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.865249    0.024348   12.460425    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.919319   -0.007448   15.171479    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.639941    1.838375   16.537161    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.244861    1.838434   16.522348    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.297828   -0.005305   15.179600    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.320224    0.001759   17.847161    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.218796    1.839061   19.190127    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.622875    1.839815   19.218456    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.933922   -0.017896   17.858096    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.910971   -0.014128   20.542616    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.629464    1.861612   21.918104    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.210022    1.856026   21.843028    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.282146    0.020050   20.493129    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.265819    0.060770   23.117640    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.209077    1.837712   24.385179    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.530950    1.825032   24.689617    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.916930    0.017514   23.192547    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.772207    3.699269    9.833211    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.555503    5.594308   11.203142    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.124118    5.538214   11.251977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.197816    3.735862    9.954221    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.242093    3.708496   12.527263    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.186527    5.545512   13.855264    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.582009    5.565253   13.852738    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.832788    3.688370   12.482941    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.917688    3.693131   15.171515    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.629645    5.544339   16.531819    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.247882    5.550994   16.519935    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.313034    3.691948   15.189028    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.324735    3.682342   17.857785    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.220466    5.547666   19.203228    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.598357    5.542369   19.198898    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.938457    3.698788   17.858254    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.907549    3.711709   20.545630    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592031    5.575668   21.828281    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.210497    5.552447   21.949094    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.293633    3.671014   20.499835    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.305635    3.656211   23.120333    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.201670    5.598256   24.815930    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.511487    5.621930   24.335020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895251    3.724720   23.209597    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.753878    1.841053   11.251261    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.566255   -0.024928    9.987621    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.468128   -0.017030   12.531759    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.809717    1.857690   13.878950    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.864164    1.854335   16.531108    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.542498   -0.003607   15.180597    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.555064   -0.010223   17.843929    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.828548    1.849491   19.187577    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.808760    1.855936   21.862893    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.518453   -0.015716   20.508138    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.530181    0.006767   23.143844    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.899680    1.869408   24.652297    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.783292    5.584242   11.249653    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.286140    3.676759    9.780420    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.474332    3.692321   12.481612    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.816623    5.537113   13.871884    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.870429    5.534913   16.528788    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.523739    3.700170   15.170111    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.546327    3.698860   17.838343    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.847409    5.543101   19.187166    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.831977    5.523916   21.818785    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.507764    3.703686   20.502242    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.494293    3.678496   23.155980    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.842701    5.477033   24.331275    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.133957    0.466574   25.871049    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.847324    3.956169    7.885092    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.062592    6.485428   26.141763    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.676997   -1.086857    8.324178    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.650514    0.767773    8.124499    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.321031    4.646457   26.140649    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.688423    5.139097    8.639610    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.319412    1.930059   26.634223    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.338362    3.263429   25.796505    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.927176    2.090987    8.512822    ( 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 07:24:32 -5822.225414  -2.24
iter:   2 07:25:47 -5826.980377  -2.41  -2.32
iter:   3 07:27:02 -5821.143297  -2.96  -1.92
iter:   4 07:28:16 -5821.168171  -3.75  -2.82
iter:   5 07:29:31 -5821.090979c -4.54  -2.76
iter:   6 07:30:47 -5821.062922c -3.84  -2.96
iter:   7 07:32:05 -5821.055186c -4.96  -3.21
iter:   8 07:33:55 -5821.053584c -4.60  -3.33
iter:   9 07:35:26 -5821.053663c -5.11  -3.42
iter:  10 07:36:40 -5821.051403c -5.50  -3.63
iter:  11 07:37:54 -5821.050296c -5.57  -3.78
iter:  12 07:39:08 -5821.050585c -5.94  -3.77
iter:  13 07:40:22 -5821.050347c -5.88  -3.94
iter:  14 07:41:49 -5821.050512c -6.77  -4.04c
iter:  15 07:43:04 -5821.050562c -6.34  -4.13c
iter:  16 07:44:19 -5821.050209c -6.49  -4.09c
iter:  17 07:45:35 -5821.050184c -7.37  -4.33c
iter:  18 07:46:55 -5821.050032c -7.04  -4.41c
iter:  19 07:48:10 -5821.050151c -7.53c -4.52c

Converged after 19 iterations.

Dipole moment: (-84.513715, -18.186313, -0.031386) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +591.811317
Potential:     -644.130920
External:        +0.000000
XC:            -5767.377767
Entropy (-ST):   -0.685962
Local:           -1.009800
--------------------------
Free energy:   -5821.393132
Extrapolated:  -5821.050151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.31513    1.83332
  0   430      0.64378    0.58275
  0   431      0.77175    0.20525
  0   432      0.81346    0.14016

  1   429      0.18351    1.95240
  1   430      0.21717    1.93398
  1   431      0.35425    1.76299
  1   432      0.39320    1.66879


Fermi level: 0.55491

No gap

Forces in eV/Ang:
  0 Cu    0.01729   -0.05732   -0.05149
  1 Cu   -0.00020    0.03916    0.00552
  2 Cu   -0.01495   -0.03341    0.07872
  3 Cu    0.13313   -0.05392   -0.01710
  4 Cu    0.05520   -0.00540    0.12267
  5 Cu    0.02389    0.04512    0.06488
  6 Cu    0.00343    0.03712    0.03120
  7 Cu   -0.02709   -0.00633    0.09252
  8 Cu   -0.00602    0.00329    0.02805
  9 Cu   -0.03703    0.01446   -0.01375
 10 Cu   -0.02306    0.02387    0.00751
 11 Cu   -0.00783   -0.00992   -0.00538
 12 Cu   -0.01255   -0.00747   -0.03087
 13 Cu    0.01861    0.01544    0.01609
 14 Cu   -0.01254    0.00282   -0.02177
 15 Cu   -0.01515    0.02319   -0.00114
 16 Cu    0.00301    0.02871   -0.06596
 17 Cu   -0.04480   -0.01965   -0.04637
 18 Cu   -0.00122   -0.02158   -0.10847
 19 Cu    0.01359   -0.00414   -0.01317
 20 Cu    0.00661   -0.05086   -0.00012
 21 Cu    0.01595    0.03601    0.06275
 22 Cu    0.13327    0.05712   -0.11366
 23 Cu   -0.05646   -0.05495   -0.09721
 24 Cu   -0.05264    0.02149    0.01287
 25 Cu   -0.00406    0.01061   -0.02153
 26 Cu    0.04938    0.01462   -0.00295
 27 Cu   -0.08844   -0.04506    0.00420
 28 Cu    0.03254    0.04237    0.05516
 29 Cu    0.01951   -0.02241    0.04384
 30 Cu    0.00077   -0.00597    0.01076
 31 Cu    0.05062    0.06831    0.03157
 32 Cu   -0.02994   -0.00281   -0.02375
 33 Cu   -0.01972   -0.01137   -0.02223
 34 Cu   -0.02891   -0.01616    0.00638
 35 Cu   -0.03051    0.00775   -0.01831
 36 Cu   -0.03420    0.01841   -0.05056
 37 Cu    0.01300   -0.00223    0.00947
 38 Cu    0.02912    0.01412   -0.00116
 39 Cu   -0.01805   -0.01378   -0.00772
 40 Cu   -0.01023   -0.00248   -0.06068
 41 Cu   -0.05586    0.01092    0.01463
 42 Cu    0.01348    0.00305   -0.05548
 43 Cu    0.01433    0.01915   -0.03093
 44 Cu   -0.07261   -0.00255    0.00415
 45 Cu   -0.07048   -0.01818   -0.18413
 46 Cu    0.03588   -0.05519    0.11636
 47 Cu   -0.03335    0.00398   -0.11032
 48 Cu    0.04559    0.10906    0.05271
 49 Cu   -0.06648    0.05761   -0.11630
 50 Cu    0.02588    0.00680    0.06611
 51 Cu    0.00656   -0.01167    0.03356
 52 Cu   -0.02745   -0.03088   -0.00089
 53 Cu   -0.04527   -0.00043   -0.01173
 54 Cu   -0.03109    0.01301    0.00913
 55 Cu    0.03109    0.00191    0.02215
 56 Cu    0.02352   -0.02689    0.05025
 57 Cu    0.03290    0.00763    0.00069
 58 Cu    0.04254   -0.04773   -0.03203
 59 Cu   -0.03161   -0.09319    0.00081
 60 Cu    0.03111   -0.12162   -0.03351
 61 Cu    0.03130   -0.04228   -0.01655
 62 Cu    0.04764    0.02400    0.03714
 63 Cu   -0.01100    0.02315    0.01831
 64 Cu   -0.03759    0.04157   -0.00901
 65 Cu    0.01341   -0.00396    0.02417
 66 Cu   -0.00400    0.00304    0.02452
 67 Cu    0.00195    0.00883   -0.00383
 68 Cu    0.03379   -0.00596   -0.00107
 69 Cu    0.04418    0.00494    0.01616
 70 Cu    0.06637    0.02459   -0.04030
 71 Cu    0.02521    0.15190    0.07638
 72 Cl   -0.10090    0.02361   -0.04483
 73 Cl   -0.00027   -0.14443    0.10559
 74 Cl    0.12183    0.11141    0.03233
 75 Cl    0.01504   -0.03370    0.22980
 76 Cl    0.10177   -0.15895    0.15797
 77 Cl    0.09932   -0.06609   -0.01772
 78 Cl   -0.00710    0.12150    0.02975
 79 Cl   -0.13962   -0.09306   -0.23316
 80 Cl   -0.03845    0.02202   -0.01594
 81 Cl   -0.17497    0.09870   -0.03949

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    |   Cl             |  
 | Cl | Cu     CCl       |  
 |    |            CuCu  |  
 |    |  Cl              |  
 |  CuCu  CuCu CuCuCu    |  
 |    |  Cu  Cu    CuCu  |  
 |    |                  |  
 |CuCuCuCu CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |Cu  Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CuCuCuCuCuCuCu  |  
 |    |            Cu    |  
 |    |                  |  
 |  CuCu  CuCu   CuCu    |  
 |    |  Cu    Cu  CuCu  |  
 |    |                  |  
 |CuCuCuCuCuCu     Cu    |  
 |    |  Cl     Cu   Cl  |  
 |    |                  |  
 |Cu Cl Cu   Cl          |  
 |    |                  |  
 |    |      Cl          |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.003727    0.083408    9.813393    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.546158    1.871112   11.238144    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.169973    1.868579   11.229810    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.284552    0.087480    9.847646    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.233900    0.010444   12.501305    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.194491    1.855037   13.864394    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.569844    1.834867   13.869840    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.861105    0.025663   12.490512    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.916461   -0.006341   15.181085    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.630330    1.841241   16.533186    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.240277    1.844174   16.523281    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.293647   -0.008302   15.177742    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.318189   -0.002002   17.839821    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.222602    1.842957   19.195751    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.623075    1.838838   19.209747    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.932233   -0.012172   17.861375    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.913641   -0.004207   20.533499    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.611857    1.859257   21.908339    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.212244    1.855808   21.816928    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.288394    0.015342   20.482482    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.263880    0.043413   23.123061    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.216110    1.842590   24.372890    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.552219    1.839567   24.657807    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.899400    0.005995   23.162530    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.749748    3.708403    9.845327    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.553732    5.600985   11.194431    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.141637    5.546916   11.250818    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.171772    3.722357    9.991980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.245355    3.719344   12.549904    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.186790    5.535997   13.862408    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581283    5.563351   13.855006    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.841650    3.704493   12.480249    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.910071    3.691535   15.165981    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.627462    5.542862   16.525166    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.240075    5.547478   16.523936    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.299407    3.694086   15.186902    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.318663    3.688666   17.845980    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.221209    5.546863   19.205265    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.606942    5.545970   19.193176    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.934070    3.695090   17.860734    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.904869    3.708424   20.534288    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583079    5.580568   21.826852    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.211586    5.553142   21.933889    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.301187    3.679752   20.489437    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.296661    3.662293   23.127477    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.179400    5.594747   24.740931    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.507412    5.599915   24.366950    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.880564    3.729242   23.180634    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.761100    1.854534   11.249318    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.580990   -0.013772    9.976233    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.468565   -0.014344   12.537375    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.808269    1.846699   13.884956    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.857464    1.845671   16.533902    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.528670   -0.004408   15.182205    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.546060   -0.008043   17.851963    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.834438    1.850346   19.190643    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818566    1.852528   21.864438    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.524143   -0.013739   20.511717    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.545190   -0.006749   23.136287    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.914577    1.836455   24.625319    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.784464    5.572926   11.233283    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.291017    3.653963    9.787849    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.495218    3.698797   12.495350    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.810702    5.548833   13.881344    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.860184    5.546466   16.528776    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.527051    3.700068   15.183320    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.544900    3.700678   17.851690    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.849110    5.545322   19.185956    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.838135    5.523787   21.817435    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.517427    3.704251   20.511129    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.502302    3.681019   23.143217    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.856055    5.508306   24.348528    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.120945    0.453560   25.834278    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.849452    3.909649    7.915402    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.055031    6.526874   26.150328    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.719323   -1.120491    8.362291    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.673381    0.747153    8.150177    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.341935    4.625433   26.136995    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.679653    5.179969    8.651848    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.319716    1.910767   26.596149    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.329655    3.289534   25.769022    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.881381    2.108828    8.503192    ( 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 07:50:09 -5821.856523  -2.10
iter:   2 07:51:23 -5821.466456  -2.87  -2.41
iter:   3 07:52:39 -5821.314865  -3.72  -2.55
iter:   4 07:53:59 -5821.289013c -3.90  -2.67
iter:   5 07:55:22 -5821.170551c -3.60  -2.73
iter:   6 07:56:57 -5821.161141c -4.19  -3.04
iter:   7 07:58:32 -5821.154611c -4.27  -3.23
iter:   8 07:59:51 -5821.153478c -4.94  -3.39
iter:   9 08:01:06 -5821.153990c -5.63  -3.48
iter:  10 08:02:20 -5821.150938c -5.32  -3.61
iter:  11 08:03:35 -5821.151794c -5.74  -3.68
iter:  12 08:04:49 -5821.150585c -5.53  -3.67
iter:  13 08:06:03 -5821.150973c -6.13  -3.93
iter:  14 08:07:24 -5821.150859c -6.06  -4.02c
iter:  15 08:08:37 -5821.150436c -6.09  -4.17c
iter:  16 08:09:50 -5821.150628c -7.21  -4.34c
iter:  17 08:11:03 -5821.150567c -7.09  -4.43c
iter:  18 08:12:17 -5821.150497c -7.18  -4.42c
iter:  19 08:13:32 -5821.150562c -7.56c -4.63c

Converged after 19 iterations.

Dipole moment: (-84.505549, -17.452018, -0.054336) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +592.985970
Potential:     -644.963618
External:        +0.000000
XC:            -5767.835024
Entropy (-ST):   -0.684951
Local:           -0.995415
--------------------------
Free energy:   -5821.493038
Extrapolated:  -5821.150562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.31699    1.83407
  0   430      0.64518    0.58668
  0   431      0.77346    0.20644
  0   432      0.81260    0.14439

  1   429      0.18467    1.95295
  1   430      0.22553    1.93004
  1   431      0.35531    1.76566
  1   432      0.39063    1.68216


Fermi level: 0.55726

No gap

Forces in eV/Ang:
  0 Cu    0.07881    0.00922   -0.05179
  1 Cu    0.02530   -0.00031    0.06999
  2 Cu   -0.01465    0.00483    0.04562
  3 Cu    0.13435   -0.00012   -0.08493
  4 Cu   -0.01219   -0.00339    0.03488
  5 Cu    0.00379    0.01191    0.02530
  6 Cu    0.02324    0.03573    0.00874
  7 Cu    0.00086   -0.01699    0.03594
  8 Cu   -0.01223    0.00764    0.00781
  9 Cu   -0.02219    0.01025   -0.00130
 10 Cu   -0.02764    0.01692    0.03471
 11 Cu    0.00390    0.00690    0.01579
 12 Cu   -0.01217    0.00441   -0.01629
 13 Cu    0.02392    0.01489   -0.03962
 14 Cu   -0.03217    0.01941   -0.02451
 15 Cu   -0.01729    0.01132   -0.02953
 16 Cu   -0.01053   -0.02042   -0.06487
 17 Cu    0.00941   -0.00689   -0.04714
 18 Cu   -0.01648   -0.03052    0.03756
 19 Cu   -0.00352    0.01291    0.01408
 20 Cu    0.07230   -0.03516   -0.04824
 21 Cu    0.00425   -0.01629   -0.00818
 22 Cu    0.08419    0.06855   -0.10274
 23 Cu    0.03404    0.00640   -0.01864
 24 Cu   -0.00931   -0.00556    0.05253
 25 Cu    0.03001   -0.00669    0.05215
 26 Cu    0.00701   -0.01006    0.04032
 27 Cu   -0.04429   -0.01061   -0.14497
 28 Cu    0.05256    0.01911    0.01603
 29 Cu    0.01677    0.01889    0.02698
 30 Cu    0.00505    0.00490    0.01399
 31 Cu    0.03755    0.02288    0.04453
 32 Cu   -0.02435    0.01260    0.02186
 33 Cu   -0.02815   -0.00955    0.00207
 34 Cu   -0.02239   -0.01311    0.01472
 35 Cu   -0.00721    0.01039    0.01125
 36 Cu   -0.02700    0.00652   -0.02400
 37 Cu    0.02233    0.00104    0.00536
 38 Cu    0.00036    0.00505   -0.00634
 39 Cu   -0.01411   -0.00166   -0.03570
 40 Cu    0.00287    0.02021   -0.04480
 41 Cu   -0.01168   -0.02134    0.03567
 42 Cu    0.00661   -0.00407   -0.06561
 43 Cu   -0.00812   -0.00707   -0.00522
 44 Cu   -0.05710    0.01009   -0.03033
 45 Cu    0.05444   -0.00816   -0.07691
 46 Cu    0.00591    0.05947   -0.09399
 47 Cu    0.03910   -0.03956   -0.09475
 48 Cu    0.00923   -0.00451    0.13521
 49 Cu    0.04395   -0.04738    0.20375
 50 Cu    0.05577   -0.00662    0.02285
 51 Cu    0.00754    0.02652    0.01718
 52 Cu   -0.02837   -0.00491    0.00743
 53 Cu   -0.02756    0.00924    0.01274
 54 Cu   -0.01231    0.01487   -0.00850
 55 Cu    0.02486    0.00127    0.00900
 56 Cu   -0.00297   -0.02797    0.03507
 57 Cu    0.03474   -0.00675   -0.02987
 58 Cu   -0.09003    0.02436   -0.03239
 59 Cu   -0.13839   -0.02833    0.05954
 60 Cu    0.01530   -0.00734    0.07600
 61 Cu    0.01582    0.00112   -0.00963
 62 Cu   -0.02887    0.00355    0.01118
 63 Cu   -0.00205   -0.00033   -0.03134
 64 Cu   -0.02807    0.00915    0.00786
 65 Cu   -0.00537    0.00267    0.01095
 66 Cu   -0.00056   -0.00503   -0.01250
 67 Cu   -0.00014    0.01062   -0.00425
 68 Cu    0.01456   -0.01346    0.01900
 69 Cu    0.02851    0.01297   -0.02567
 70 Cu    0.04017    0.04813    0.02845
 71 Cu   -0.08804    0.06280    0.10492
 72 Cl   -0.06454    0.02206   -0.05103
 73 Cl    0.06953   -0.13325    0.00951
 74 Cl    0.06819    0.01266   -0.09672
 75 Cl   -0.06151    0.01924    0.22165
 76 Cl   -0.08643   -0.03068   -0.13767
 77 Cl    0.11637   -0.10744    0.12028
 78 Cl    0.00071    0.03855    0.07747
 79 Cl   -0.13745   -0.04864   -0.20243
 80 Cl    0.08909   -0.02752   -0.07581
 81 Cl   -0.18084    0.00323    0.00118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.020386    0.086441    9.846291    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.546858    1.875965   11.254379    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.168009    1.866978   11.252870    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.307030    0.089197    9.848973    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.234762    0.009409   12.514056    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.194344    1.865592   13.879432    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.566737    1.842837   13.879507    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.856592    0.025223   12.516838    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.912417   -0.004908   15.190227    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.622372    1.843586   16.532992    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.234824    1.849457   16.530067    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.289493   -0.009108   15.179212    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.316539   -0.003738   17.833672    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.227820    1.846963   19.194280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.619231    1.840489   19.203412    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.929907   -0.007510   17.861382    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.913470    0.000083   20.519925    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.602343    1.857797   21.895579    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.211778    1.853113   21.800054    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.291539    0.013843   20.475672    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.267372    0.031160   23.115045    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.223975    1.842693   24.342907    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.577136    1.856702   24.623155    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892323    0.000604   23.140223    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.736274    3.713914    9.864723    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.553926    5.606275   11.199127    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.150945    5.550538   11.258228    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.155642    3.714680   10.012041    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.249286    3.728318   12.567872    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.186113    5.531740   13.872703    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.577539    5.563571   13.861239    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.847024    3.716725   12.487243    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.900807    3.692351   15.166952    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.622932    5.541307   16.523008    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.233278    5.543851   16.528862    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.288090    3.696557   15.189403    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.313101    3.693156   17.838525    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.223556    5.546771   19.207097    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.613049    5.548870   19.188776    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.930529    3.692630   17.858754    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.903168    3.708516   20.521734    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.577784    5.581393   21.823391    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.212360    5.553330   21.914710    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.305095    3.684747   20.481745    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282595    3.666162   23.123808    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.159236    5.594221   24.675751    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.502602    5.596615   24.376447    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.874988    3.728483   23.151833    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.766789    1.860182   11.266460    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.599894   -0.016109    9.996891    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.470328   -0.012961   12.546055    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.804961    1.842667   13.892781    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.850183    1.839821   16.536747    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.515162   -0.003909   15.186877    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.540225   -0.005485   17.856429    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.841936    1.851228   19.193005    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.823696    1.848307   21.867913    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.532126   -0.013299   20.507631    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.546534   -0.011581   23.121295    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.920010    1.811417   24.609976    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.788001    5.568837   11.234444    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.291852    3.639458    9.801186    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.502720    3.703282   12.508295    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.803894    5.556666   13.887414    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.851265    5.554460   16.532241    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.527449    3.700598   15.193471    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.544795    3.701567   17.858581    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.850540    5.547958   19.185606    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.843926    5.522009   21.818033    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.526478    3.706544   20.510806    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.512994    3.688069   23.133553    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.852652    5.533178   24.362850    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.123133    0.424346   25.780711    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.857525    3.859178    7.937877    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.046116    6.564312   26.139843    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.766838   -1.154375    8.415454    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.680035    0.747011    8.153728    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.348169    4.585339   26.125649    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.677541    5.208250    8.689932    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.321725    1.897795   26.549784    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.335275    3.317874   25.712720    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.828591    2.111327    8.513887    ( 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 08:15:56 -5822.692436  -2.17
iter:   2 08:17:23 -5824.397909  -2.46  -2.29
iter:   3 08:18:40 -5821.375956  -3.05  -2.05
iter:   4 08:20:00 -5821.294367  -4.11  -2.72
iter:   5 08:21:13 -5821.266147c -3.95  -2.81
iter:   6 08:22:35 -5821.226988c -4.04  -2.87
iter:   7 08:23:58 -5821.213231c -4.46  -3.15
iter:   8 08:25:12 -5821.212169c -5.18  -3.36
iter:   9 08:26:39 -5821.212067c -5.16  -3.39
iter:  10 08:28:05 -5821.211798c -5.31  -3.54
iter:  11 08:29:32 -5821.212219c -5.79  -3.64
iter:  12 08:30:50 -5821.211045c -5.82  -3.77
iter:  13 08:32:05 -5821.210371c -5.81  -3.80
iter:  14 08:33:20 -5821.210687c -6.22  -4.03c
iter:  15 08:34:34 -5821.210774c -6.62  -4.10c
iter:  16 08:35:52 -5821.210730c -6.60  -4.13c
iter:  17 08:37:06 -5821.210441c -6.69  -4.33c
iter:  18 08:38:20 -5821.210582c -7.31  -4.42c
iter:  19 08:39:34 -5821.210481c -7.68c -4.59c

Converged after 19 iterations.

Dipole moment: (-84.773627, -17.484442, -0.050042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +597.638331
Potential:     -648.544876
External:        +0.000000
XC:            -5768.987447
Entropy (-ST):   -0.683029
Local:           -0.974974
--------------------------
Free energy:   -5821.551995
Extrapolated:  -5821.210481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.33343    1.82852
  0   430      0.65632    0.59380
  0   431      0.78783    0.20363
  0   432      0.82072    0.15086

  1   429      0.19314    1.95492
  1   430      0.24787    1.92334
  1   431      0.36491    1.77231
  1   432      0.39925    1.69331


Fermi level: 0.57011

No gap

Forces in eV/Ang:
  0 Cu    0.13538    0.07000   -0.05705
  1 Cu    0.03687   -0.01967    0.08866
  2 Cu    0.00989    0.02140    0.03468
  3 Cu    0.08968    0.03907   -0.03865
  4 Cu   -0.02100    0.00101   -0.00584
  5 Cu   -0.00798   -0.01897    0.00280
  6 Cu    0.02572    0.01661    0.00366
  7 Cu    0.02969   -0.01344   -0.00646
  8 Cu   -0.01889    0.01173    0.00149
  9 Cu   -0.01679    0.00823    0.00293
 10 Cu   -0.02665    0.00774    0.02540
 11 Cu    0.00294    0.01756    0.02651
 12 Cu   -0.01235    0.01023    0.00756
 13 Cu    0.01081    0.00941   -0.04993
 14 Cu   -0.01540    0.02237   -0.03029
 15 Cu   -0.01660   -0.00274   -0.03924
 16 Cu   -0.00517   -0.03490   -0.04206
 17 Cu    0.03599    0.00692   -0.04581
 18 Cu   -0.00909   -0.00777    0.05017
 19 Cu   -0.00435    0.01036    0.02166
 20 Cu    0.07197   -0.00821   -0.04591
 21 Cu   -0.00577   -0.02794    0.00173
 22 Cu   -0.00336    0.08079   -0.10119
 23 Cu    0.05276    0.02399   -0.01672
 24 Cu    0.04081   -0.01467    0.02714
 25 Cu    0.04091   -0.01657    0.07756
 26 Cu   -0.01184   -0.02127    0.07434
 27 Cu    0.00972    0.00715   -0.12627
 28 Cu    0.04813   -0.00073   -0.01948
 29 Cu    0.00721    0.04192    0.01826
 30 Cu    0.01164    0.01393    0.02315
 31 Cu    0.02342   -0.00932    0.05219
 32 Cu   -0.00835    0.02084    0.04824
 33 Cu   -0.02992    0.00013    0.01696
 34 Cu   -0.01744   -0.00136    0.02099
 35 Cu    0.00538    0.01360    0.03002
 36 Cu   -0.01933   -0.00026    0.00046
 37 Cu    0.01966    0.00306   -0.02201
 38 Cu   -0.02634   -0.00443   -0.01540
 39 Cu   -0.01360    0.01444   -0.03362
 40 Cu    0.01978    0.01622   -0.03467
 41 Cu    0.02639   -0.03957    0.02351
 42 Cu    0.00292   -0.00818   -0.06711
 43 Cu   -0.01809   -0.01571    0.01150
 44 Cu    0.01208    0.03029   -0.01610
 45 Cu    0.09832   -0.02399   -0.00605
 46 Cu    0.00226    0.03207   -0.11704
 47 Cu    0.04410   -0.03350   -0.07004
 48 Cu   -0.01389   -0.04991    0.13780
 49 Cu   -0.04978    0.06069    0.03545
 50 Cu    0.03448   -0.00486    0.04210
 51 Cu    0.01414    0.04334    0.02094
 52 Cu   -0.02156    0.01532    0.01144
 53 Cu   -0.00064    0.01575    0.02628
 54 Cu   -0.00155    0.00940   -0.01683
 55 Cu    0.00157    0.00019   -0.00632
 56 Cu   -0.02984   -0.01697   -0.00113
 57 Cu    0.01262   -0.00421   -0.03472
 58 Cu   -0.10111    0.03101   -0.03647
 59 Cu   -0.14567   -0.03932   -0.00517
 60 Cu    0.02356    0.01400    0.15116
 61 Cu   -0.00882   -0.00311    0.01404
 62 Cu   -0.05181   -0.00707   -0.00191
 63 Cu    0.00957   -0.01726   -0.03208
 64 Cu   -0.02015   -0.01008    0.00309
 65 Cu   -0.02312    0.00951    0.01019
 66 Cu   -0.00056   -0.00416   -0.02883
 67 Cu    0.00723    0.00924   -0.01031
 68 Cu   -0.00851    0.00480    0.01266
 69 Cu    0.00576   -0.00441   -0.02261
 70 Cu   -0.00878    0.05150    0.02615
 71 Cu   -0.06062   -0.02418    0.01351
 72 Cl   -0.08116    0.05937   -0.00007
 73 Cl    0.06857   -0.08052   -0.00405
 74 Cl    0.05094   -0.00294   -0.04275
 75 Cl   -0.14017   -0.00140    0.15207
 76 Cl   -0.01797   -0.14478    0.04653
 77 Cl    0.10102   -0.04609    0.06878
 78 Cl   -0.00791    0.06176   -0.01474
 79 Cl   -0.09864   -0.03804   -0.09818
 80 Cl    0.10861   -0.03510   -0.00540
 81 Cl   -0.14331   -0.07735   -0.08441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.047962    0.093432    9.847730    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.556773    1.878568   11.275909    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.171594    1.867339   11.277417    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.337311    0.097487    9.861998    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.238229    0.007941   12.527525    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.195051    1.872799   13.893613    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.568649    1.852359   13.886213    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.860096    0.022846   12.534106    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.906340   -0.001890   15.195995    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.611568    1.846748   16.529773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.225263    1.855368   16.540042    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.285127   -0.007745   15.182949    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.312449   -0.004372   17.827076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.232752    1.852011   19.191266    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.614960    1.844351   19.190746    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.925011   -0.003314   17.856322    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.913225   -0.000011   20.503547    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597542    1.856899   21.874090    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.211557    1.850215   21.791851    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.294997    0.013084   20.467179    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277670    0.018884   23.099255    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.227344    1.840219   24.319153    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.593846    1.885213   24.572786    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.891260   -0.002932   23.117970    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.728374    3.716429    9.879369    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.563027    5.608077   11.207624    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.163116    5.553045   11.267962    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.142401    3.706344   10.014775    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.262965    3.737186   12.579638    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.187765    5.533232   13.883428    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.577449    5.565372   13.867511    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.859795    3.728198   12.496026    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891765    3.695977   15.171037    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.614560    5.540745   16.519877    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.223094    5.540928   16.537487    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276788    3.701051   15.193711    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.304833    3.698043   17.829883    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.226725    5.547148   19.209791    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.615906    5.551377   19.179363    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.924354    3.692458   17.852858    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.904348    3.710144   20.505689    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.577301    5.577463   21.817355    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.213534    5.552542   21.895500    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.307555    3.688118   20.471886    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.272807    3.672889   23.114144    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.153337    5.586476   24.630618    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.504834    5.588881   24.378920    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.873775    3.724866   23.116154    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.775138    1.860123   11.301066    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.615391   -0.006502   10.016708    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.478365   -0.012131   12.561897    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.805036    1.843751   13.906669    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.838871    1.836099   16.543021    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.501488   -0.001634   15.197411    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.532417   -0.002169   17.862818    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.847943    1.852100   19.196601    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.824807    1.841790   21.873186    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.540456   -0.013126   20.503747    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.537464   -0.014528   23.107150    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.912771    1.779058   24.590413    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.798090    5.564392   11.252728    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.295130    3.622385    9.817916    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508457    3.707314   12.524315    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.800116    5.562017   13.894719    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.838433    5.561516   16.537901    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.524214    3.702850   15.207565    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.542713    3.702535   17.866234    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.852594    5.551850   19.185085    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.848331    5.522633   21.818079    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.535480    3.707364   20.512718    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.520413    3.700394   23.128713    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.847852    5.552532   24.370098    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.105596    0.425143   25.749772    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.868446    3.798279    7.957958    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.058151    6.580416   26.145719    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.770594   -1.165271    8.458617    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.695570    0.709037    8.158250    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.362723    4.562972   26.124779    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.661930    5.227348    8.701113    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.309493    1.877357   26.494352    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.339953    3.329970   25.685774    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.768591    2.119829    8.495103    ( 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 08:41:37 -5824.340172  -2.05
iter:   2 08:42:59 -5824.202428  -2.21  -2.13
iter:   3 08:44:14 -5822.193891  -2.83  -2.06
iter:   4 08:45:28 -5821.451002  -3.44  -2.38
iter:   5 08:46:55 -5821.330615  -3.91  -2.69
iter:   6 08:48:33 -5821.277333c -4.15  -2.86
iter:   7 08:50:04 -5821.272220c -4.54  -3.09
iter:   8 08:51:18 -5821.268833c -4.74  -3.22
iter:   9 08:52:35 -5821.268057c -5.12  -3.36
iter:  10 08:54:01 -5821.267292c -5.24  -3.47
iter:  11 08:55:16 -5821.268050c -5.67  -3.70
iter:  12 08:56:46 -5821.267071c -6.21  -3.83
iter:  13 08:58:14 -5821.266790c -6.27  -3.89
iter:  14 08:59:30 -5821.267087c -6.62  -3.98
iter:  15 09:00:49 -5821.266833c -6.00  -3.94
iter:  16 09:02:03 -5821.266878c -6.77  -4.13c
iter:  17 09:03:51 -5821.266732c -6.97  -4.27c
iter:  18 09:05:12 -5821.266877c -7.25  -4.39c
iter:  19 09:06:27 -5821.266787c -7.30  -4.45c
iter:  20 09:07:41 -5821.266716c -7.44c -4.53c

Converged after 20 iterations.

Dipole moment: (-85.736101, -18.436151, -0.051910) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +600.086792
Potential:     -650.449415
External:        +0.000000
XC:            -5769.606857
Entropy (-ST):   -0.683598
Local:           -0.955437
--------------------------
Free energy:   -5821.608515
Extrapolated:  -5821.266716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.33020    1.82668
  0   430      0.65101    0.59762
  0   431      0.78142    0.20735
  0   432      0.81081    0.15873

  1   429      0.18805    1.95523
  1   430      0.25096    1.91762
  1   431      0.35959    1.77416
  1   432      0.38963    1.70662


Fermi level: 0.56571

No gap

Forces in eV/Ang:
  0 Cu    0.11785    0.09360    0.00044
  1 Cu    0.02487   -0.01337    0.05434
  2 Cu    0.01784    0.01317    0.00821
  3 Cu   -0.01655    0.10096   -0.00640
  4 Cu   -0.00110    0.00627   -0.02268
  5 Cu   -0.01273   -0.03518   -0.00685
  6 Cu    0.01605   -0.01116    0.00655
  7 Cu    0.03782   -0.00363   -0.04691
  8 Cu   -0.01875    0.01068   -0.00096
  9 Cu   -0.01094    0.00625    0.00654
 10 Cu   -0.01791   -0.00467   -0.00681
 11 Cu   -0.00246    0.02179    0.02159
 12 Cu   -0.01200    0.01685    0.03007
 13 Cu   -0.01215   -0.00461   -0.03657
 14 Cu    0.00821    0.01225   -0.02204
 15 Cu   -0.01465   -0.01318   -0.03142
 16 Cu    0.00490   -0.02181   -0.02044
 17 Cu    0.04111    0.01675   -0.03827
 18 Cu    0.00160    0.01704    0.01265
 19 Cu    0.00095    0.00640    0.02557
 20 Cu    0.02738    0.01148   -0.01960
 21 Cu    0.00667    0.00129    0.06585
 22 Cu   -0.09554    0.06351   -0.02015
 23 Cu    0.04788    0.02073    0.01182
 24 Cu    0.06220   -0.03345    0.00549
 25 Cu    0.02607   -0.02191    0.06028
 26 Cu   -0.01237   -0.01041    0.06676
 27 Cu    0.03852    0.02953   -0.09022
 28 Cu    0.01365   -0.02516   -0.05595
 29 Cu   -0.00138    0.04559    0.01743
 30 Cu    0.01036    0.02097    0.02498
 31 Cu   -0.00180   -0.03552    0.05244
 32 Cu    0.01189    0.02155    0.04925
 33 Cu   -0.02746    0.01486    0.02438
 34 Cu   -0.00674    0.01881    0.00681
 35 Cu    0.01991    0.01073    0.02774
 36 Cu   -0.00920   -0.00897    0.02734
 37 Cu    0.01110    0.00264   -0.05849
 38 Cu   -0.03961   -0.01394   -0.01129
 39 Cu   -0.01140    0.02500   -0.01661
 40 Cu    0.02774    0.00021   -0.03623
 41 Cu    0.04488   -0.03260    0.00044
 42 Cu    0.00152   -0.00584   -0.06048
 43 Cu   -0.02331   -0.01789    0.02628
 44 Cu    0.05696    0.02216    0.00083
 45 Cu    0.10452   -0.02273    0.08238
 46 Cu    0.01564   -0.00516   -0.08852
 47 Cu    0.04941   -0.01448   -0.01949
 48 Cu    0.00105   -0.03781    0.06086
 49 Cu    0.00858    0.04006    0.05895
 50 Cu    0.00112   -0.00192    0.03454
 51 Cu    0.01824    0.05127    0.02444
 52 Cu   -0.00614    0.03275    0.00637
 53 Cu    0.03159    0.01589    0.02481
 54 Cu    0.00959    0.00166   -0.02679
 55 Cu   -0.02261   -0.00003   -0.02373
 56 Cu   -0.03736    0.00971   -0.03550
 57 Cu   -0.01870    0.00681   -0.03980
 58 Cu   -0.05290    0.00785   -0.02525
 59 Cu   -0.15514   -0.02575   -0.08329
 60 Cu    0.01113    0.03119    0.09016
 61 Cu    0.01167    0.03667    0.01896
 62 Cu   -0.04029   -0.01244   -0.00759
 63 Cu    0.02401   -0.03211   -0.01247
 64 Cu   -0.00470   -0.02092   -0.01211
 65 Cu   -0.03568    0.01233   -0.00558
 66 Cu   -0.00247    0.00081   -0.03701
 67 Cu    0.00367   -0.00083   -0.01365
 68 Cu   -0.02363    0.02007   -0.00257
 69 Cu   -0.01565   -0.01876   -0.02300
 70 Cu   -0.04746    0.00900    0.03661
 71 Cu   -0.01884   -0.06706   -0.03766
 72 Cl   -0.02017    0.00554    0.00259
 73 Cl    0.01529   -0.02182    0.00220
 74 Cl   -0.00676   -0.00460   -0.03215
 75 Cl   -0.08248   -0.08894    0.07295
 76 Cl   -0.05443   -0.12883   -0.01576
 77 Cl    0.05239    0.01084   -0.00683
 78 Cl   -0.00847    0.04830    0.05803
 79 Cl   -0.00760    0.00801    0.01010
 80 Cl    0.09225   -0.03122   -0.02091
 81 Cl   -0.11856   -0.14513   -0.06252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.087934    0.112931    9.845244    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.565290    1.880004   11.295980    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.173704    1.869493   11.293686    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.360002    0.118301    9.862338    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.240838    0.008281   12.534848    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.193943    1.873242   13.903051    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.571733    1.857919   13.891555    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.865169    0.020470   12.539517    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.899759    0.001326   15.199475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.603149    1.849788   16.528570    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.216444    1.858760   16.545542    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.281605   -0.003828   15.187608    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.308521   -0.002082   17.827135    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.235184    1.854672   19.184321    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.613064    1.848943   19.181277    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.919550   -0.002434   17.848206    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.913143   -0.003339   20.487505    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.600325    1.858301   21.854863    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.211294    1.849824   21.785886    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.297493    0.014710   20.467870    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.288414    0.013478   23.086711    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.231768    1.839999   24.314944    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.594913    1.914783   24.538018    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.897280   -0.003028   23.105480    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.728013    3.712955    9.890228    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.571214    5.605876   11.219287    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.167524    5.552193   11.283739    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.137882    3.705045   10.001070    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.273659    3.740522   12.578699    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.189208    5.540952   13.894891    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.577982    5.570100   13.874752    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867174    3.731999   12.511254    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.886917    3.701951   15.179570    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.604512    5.542124   16.520886    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.215920    5.541469   16.543237    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.272225    3.705691   15.199111    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.297985    3.699763   17.828062    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.231593    5.548029   19.203675    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.612494    5.551264   19.173654    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.919071    3.695881   17.846198    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.908675    3.711853   20.489031    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581396    5.570188   21.814264    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.215623    5.551322   21.873351    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.305942    3.686741   20.470596    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.271075    3.678176   23.109222    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.160505    5.579007   24.611278    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.509623    5.584979   24.372680    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.880198    3.720158   23.089315    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.781408    1.858074   11.334524    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.624835    0.003278   10.036631    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.483799   -0.011883   12.579594    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.807184    1.853710   13.920052    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.830275    1.837793   16.546286    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.496791    0.002148   15.206172    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.529315    0.000428   17.862108    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.850270    1.852617   19.197188    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820292    1.838006   21.875559    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.544918   -0.012059   20.495170    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.525244   -0.014821   23.093788    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.885286    1.752930   24.567404    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.807396    5.562768   11.275277    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.296804    3.618153    9.827587    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.504630    3.708690   12.532139    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.800205    5.559881   13.896702    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.829370    5.563680   16.538125    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.517319    3.706020   15.213593    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.541658    3.703273   17.864808    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.855338    5.554483   19.183578    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.849246    5.525054   21.818584    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.540535    3.705419   20.510651    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.522243    3.709848   23.132120    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.840966    5.561290   24.371740    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.095973    0.399988   25.714059    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.869575    3.754574    7.971690    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.072851    6.607919   26.140541    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.777710   -1.203638    8.508368    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.697867    0.679117    8.160181    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.373950    4.530503   26.112472    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.646003    5.266084    8.736274    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.297816    1.866756   26.455122    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.351313    3.358204   25.648444    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.694720    2.085213    8.486548    ( 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 09:10:01 -5823.484085  -2.15
iter:   2 09:11:15 -5822.856022  -2.37  -2.21
iter:   3 09:12:29 -5822.053617  -3.00  -2.22
iter:   4 09:13:47 -5821.378699  -3.68  -2.43
iter:   5 09:15:21 -5821.332631  -4.29  -2.84
iter:   6 09:16:45 -5821.328972c -4.27  -3.04
iter:   7 09:18:05 -5821.321016c -4.52  -3.17
iter:   8 09:19:21 -5821.319176c -5.28  -3.39
iter:   9 09:20:43 -5821.318715c -5.22  -3.42
iter:  10 09:21:58 -5821.319230c -5.19  -3.57
iter:  11 09:23:14 -5821.319386c -5.71  -3.79
iter:  12 09:24:32 -5821.318058c -6.29  -3.76
iter:  13 09:25:46 -5821.317553c -5.99  -3.95
iter:  14 09:27:09 -5821.317923c -6.28  -4.08c
iter:  15 09:28:35 -5821.317645c -6.65  -4.15c
iter:  16 09:29:49 -5821.317682c -6.75  -4.27c
iter:  17 09:31:04 -5821.317542c -6.62  -4.42c
iter:  18 09:32:19 -5821.317660c -7.11  -4.38c
iter:  19 09:33:41 -5821.317533c -7.41c -4.45c

Converged after 19 iterations.

Dipole moment: (-87.358098, -21.162886, -0.059789) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +603.866766
Potential:     -653.410963
External:        +0.000000
XC:            -5770.498868
Entropy (-ST):   -0.681973
Local:           -0.933482
--------------------------
Free energy:   -5821.658520
Extrapolated:  -5821.317533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.34875    1.81825
  0   430      0.66550    0.59282
  0   431      0.79214    0.21228
  0   432      0.82129    0.16296

  1   429      0.19667    1.95725
  1   430      0.27207    1.91126
  1   431      0.37115    1.77770
  1   432      0.39847    1.71772


Fermi level: 0.57905

No gap

Forces in eV/Ang:
  0 Cu   -0.04583    0.01891    0.00646
  1 Cu    0.01998    0.00436    0.01795
  2 Cu    0.04751    0.02738    0.01060
  3 Cu   -0.06403    0.06754    0.07559
  4 Cu    0.02217    0.00489   -0.00851
  5 Cu   -0.00989   -0.02889    0.00022
  6 Cu    0.00018   -0.02448    0.02200
  7 Cu    0.02661    0.00868   -0.04537
  8 Cu   -0.00780    0.00821    0.00176
  9 Cu   -0.00789    0.00618    0.01254
 10 Cu   -0.00662   -0.01044   -0.02513
 11 Cu   -0.01340    0.01565    0.01557
 12 Cu   -0.01491    0.01534    0.03465
 13 Cu   -0.02778   -0.01300   -0.01811
 14 Cu    0.01898   -0.00356   -0.01232
 15 Cu   -0.01079   -0.01146   -0.00368
 16 Cu    0.01145   -0.00132    0.01389
 17 Cu    0.02026    0.01164   -0.01937
 18 Cu    0.01087    0.02316   -0.00956
 19 Cu    0.00519   -0.00296    0.00315
 20 Cu   -0.02169    0.02198    0.00525
 21 Cu   -0.04144   -0.00386    0.05106
 22 Cu   -0.13075    0.02496    0.04139
 23 Cu    0.01612    0.01035    0.00432
 24 Cu    0.05498   -0.03162    0.04850
 25 Cu    0.00492   -0.00249    0.00746
 26 Cu    0.00807    0.01115    0.04916
 27 Cu    0.06270   -0.00932   -0.01637
 28 Cu   -0.01302   -0.03076   -0.03987
 29 Cu   -0.00986    0.02521    0.01228
 30 Cu    0.00415    0.01177    0.01609
 31 Cu   -0.01500   -0.03625    0.03799
 32 Cu    0.01780    0.01054    0.02866
 33 Cu   -0.01797    0.02548    0.02443
 34 Cu   -0.00155    0.03271   -0.00861
 35 Cu    0.02212    0.00783    0.01119
 36 Cu   -0.00046   -0.00858    0.03899
 37 Cu   -0.00686    0.00041   -0.06730
 38 Cu   -0.02603   -0.01366   -0.00120
 39 Cu   -0.00832    0.02141    0.00475
 40 Cu    0.01604   -0.00738   -0.02899
 41 Cu    0.03969   -0.00541   -0.03634
 42 Cu    0.00015   -0.00370   -0.03118
 43 Cu   -0.01224   -0.00415    0.02117
 44 Cu    0.05405    0.00936   -0.01178
 45 Cu    0.06147   -0.00837    0.06720
 46 Cu    0.02366   -0.04313   -0.03514
 47 Cu    0.03539    0.00712    0.01470
 48 Cu    0.01257    0.01230   -0.03024
 49 Cu    0.07223    0.03568    0.07432
 50 Cu   -0.01384    0.01243    0.01912
 51 Cu    0.01632    0.02764    0.02030
 52 Cu    0.00664    0.03582    0.01077
 53 Cu    0.03951    0.01001    0.01942
 54 Cu    0.00797   -0.00224   -0.01979
 55 Cu   -0.03154   -0.00118   -0.02831
 56 Cu   -0.01022    0.03178   -0.05758
 57 Cu   -0.03508    0.01170   -0.02839
 58 Cu    0.00750   -0.02677   -0.02575
 59 Cu   -0.03124   -0.03792   -0.08601
 60 Cu   -0.00238    0.03876    0.02998
 61 Cu    0.01898    0.03341    0.05439
 62 Cu   -0.00223   -0.00890    0.01327
 63 Cu    0.02822   -0.02335    0.02135
 64 Cu    0.00957   -0.01516   -0.00715
 65 Cu   -0.03060    0.01027   -0.00535
 66 Cu   -0.01163    0.00543   -0.01738
 67 Cu   -0.00724   -0.00894   -0.00863
 68 Cu   -0.02112    0.01992   -0.02330
 69 Cu   -0.02424   -0.01301   -0.01019
 70 Cu   -0.05021   -0.01239   -0.03546
 71 Cu    0.05489   -0.05834   -0.08430
 72 Cl   -0.02960    0.03614    0.01972
 73 Cl    0.02168   -0.00475   -0.01966
 74 Cl   -0.03793   -0.01471   -0.00997
 75 Cl   -0.00739   -0.08514    0.08850
 76 Cl   -0.05535   -0.12046   -0.06331
 77 Cl    0.00606    0.05770   -0.06606
 78 Cl   -0.02084    0.00608    0.01539
 79 Cl    0.04942    0.03072    0.02131
 80 Cl    0.08557   -0.04252    0.06502
 81 Cl   -0.10869   -0.09250   -0.11201

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.112459    0.128011    9.837996    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.578110    1.882374   11.315783    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.183287    1.875006   11.311677    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.374380    0.143772    9.878750    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.248085    0.008940   12.543868    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.192668    1.870386   13.913450    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.575131    1.860399   13.899585    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.873997    0.019050   12.538995    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892515    0.005245   15.202579    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.593474    1.853513   16.528489    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.206536    1.860665   16.548330    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275654    0.001667   15.194218    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.302042    0.001939   17.831095    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.233310    1.855554   19.177211    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.613157    1.852605   19.170217    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.912234   -0.002661   17.840486    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.914053   -0.006220   20.473898    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.603595    1.860516   21.832870    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.212326    1.851768   21.781026    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.300658    0.015958   20.467054    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.295650    0.010285   23.073922    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.228780    1.838697   24.316770    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.578558    1.945531   24.505661    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.904108   -0.002484   23.092713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.736443    3.705615    9.907469    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.581430    5.603063   11.229688    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.175016    5.553808   11.303575    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.142192    3.701172    9.988819    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.283259    3.739853   12.574796    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.190138    5.551145   13.908388    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.579318    5.575584   13.883507    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874287    3.731818   12.529911    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.884354    3.708917   15.190124    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.592150    5.547054   16.524181    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.208077    5.546488   16.548149    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.269788    3.711210   15.205008    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.290899    3.700748   17.830740    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.234438    5.549076   19.190878    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.606179    5.549828   19.167311    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.912260    3.701772   17.840572    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.913856    3.712605   20.469144    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.589805    5.563040   21.804511    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.217759    5.549701   21.849350    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.303239    3.685328   20.470383    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.274875    3.684250   23.099818    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.176179    5.569988   24.600215    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.518027    5.574402   24.360874    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.890667    3.716313   23.064062    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.792116    1.859001   11.363054    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.644704    0.016262   10.066567    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.489508   -0.009605   12.600474    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.811380    1.866250   13.937209    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821796    1.843772   16.551898    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.496649    0.006773   15.218137    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.526084    0.002675   17.860546    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.848183    1.852937   19.195126    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.816890    1.838497   21.869551    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.544453   -0.009542   20.484667    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.514729   -0.019023   23.078479    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.858020    1.723258   24.530771    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.817665    5.565390   11.300218    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.305690    3.617851    9.845978    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.503503    3.709053   12.544041    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.803997    5.555044   13.904293    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820991    5.564393   16.538700    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.506836    3.710415   15.219836    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.537713    3.704918   17.863300    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.856347    5.555925   19.181787    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.847729    5.529937   21.814276    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.542275    3.702578   20.508567    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.518518    3.717361   23.129050    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.841016    5.562770   24.363670    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.076134    0.408294   25.695829    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.879547    3.707901    7.984323    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.082487    6.612106   26.136911    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.770849   -1.227121    8.559311    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.693785    0.620041    8.149396    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.387499    4.524449   26.096871    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.630764    5.277968    8.756798    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.293320    1.857364   26.414112    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.373837    3.353769   25.638873    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.626576    2.067208    8.452075    ( 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 09:36:06 -5824.837249  -2.04
iter:   2 09:37:27 -5822.961145  -2.18  -2.10
iter:   3 09:38:42 -5822.537290  -2.87  -2.23
iter:   4 09:39:57 -5821.443527  -3.55  -2.32
iter:   5 09:41:11 -5821.381501  -4.21  -2.77
iter:   6 09:42:27 -5821.372059c -4.07  -2.96
iter:   7 09:43:40 -5821.361650c -4.61  -3.13
iter:   8 09:45:06 -5821.360291c -5.15  -3.34
iter:   9 09:46:46 -5821.358949c -5.30  -3.36
iter:  10 09:48:24 -5821.360117c -5.15  -3.52
iter:  11 09:49:37 -5821.359747c -5.67  -3.73
iter:  12 09:50:51 -5821.358196c -6.17  -3.64
iter:  13 09:52:04 -5821.357673c -6.11  -3.89
iter:  14 09:53:18 -5821.358194c -6.55  -4.03c
iter:  15 09:54:47 -5821.357760c -6.15  -4.05c
iter:  16 09:56:30 -5821.357774c -6.76  -4.22c
iter:  17 09:57:44 -5821.357738c -7.30  -4.45c
iter:  18 09:58:58 -5821.357651c -7.23  -4.45c
iter:  19 10:00:12 -5821.357694c -8.00c -4.50c

Converged after 19 iterations.

Dipole moment: (-89.239771, -24.303578, -0.040111) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +605.613443
Potential:     -654.746584
External:        +0.000000
XC:            -5770.959317
Entropy (-ST):   -0.683165
Local:           -0.923654
--------------------------
Free energy:   -5821.699277
Extrapolated:  -5821.357694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.34790    1.81088
  0   430      0.66042    0.59220
  0   431      0.78078    0.22419
  0   432      0.81223    0.16879

  1   429      0.19217    1.95694
  1   430      0.27362    1.90533
  1   431      0.36546    1.77861
  1   432      0.38729    1.73184


Fermi level: 0.57382

No gap

Forces in eV/Ang:
  0 Cu   -0.08198    0.00632    0.05186
  1 Cu    0.01057    0.01698   -0.02625
  2 Cu    0.04394    0.00117   -0.01931
  3 Cu   -0.07838    0.06799    0.06409
  4 Cu    0.02833    0.00862    0.01378
  5 Cu   -0.00190   -0.01179    0.00904
  6 Cu   -0.01159   -0.02478    0.03190
  7 Cu    0.00365    0.02114   -0.02155
  8 Cu    0.00533    0.00279    0.00292
  9 Cu    0.00100    0.00455    0.01567
 10 Cu    0.00485   -0.01029   -0.02819
 11 Cu   -0.01181    0.00507    0.01073
 12 Cu   -0.01491    0.00980    0.01837
 13 Cu   -0.02796   -0.01453   -0.00935
 14 Cu    0.00898   -0.01665    0.00520
 15 Cu   -0.00638   -0.00076    0.02015
 16 Cu    0.01097    0.01607    0.02989
 17 Cu    0.00892    0.00078    0.01476
 18 Cu    0.01443    0.01036   -0.02551
 19 Cu   -0.00282   -0.00589   -0.01904
 20 Cu   -0.03048    0.01140    0.01095
 21 Cu   -0.05650    0.02453    0.02507
 22 Cu   -0.06783   -0.03678    0.05632
 23 Cu   -0.02371   -0.00139    0.02305
 24 Cu    0.06246   -0.03254    0.01530
 25 Cu   -0.01688    0.00426   -0.03456
 26 Cu    0.02008    0.01953    0.01400
 27 Cu    0.08447   -0.05294   -0.00715
 28 Cu   -0.02366   -0.01242   -0.00064
 29 Cu   -0.00846    0.00114    0.00007
 30 Cu   -0.00179   -0.00179   -0.00632
 31 Cu   -0.01895   -0.00803    0.02509
 32 Cu    0.00920   -0.00315    0.00294
 33 Cu   -0.00226    0.02267    0.01269
 34 Cu    0.00449    0.03191   -0.02983
 35 Cu    0.02355    0.00158   -0.00003
 36 Cu    0.00492   -0.00380    0.02917
 37 Cu   -0.02177    0.00222   -0.04677
 38 Cu   -0.00436   -0.00253    0.01022
 39 Cu   -0.00087    0.00577    0.00645
 40 Cu   -0.00227   -0.01046   -0.01183
 41 Cu    0.00786    0.03075   -0.04372
 42 Cu   -0.00385    0.00298    0.00326
 43 Cu   -0.00243    0.00651   -0.00108
 44 Cu    0.01005    0.00179   -0.03906
 45 Cu    0.01618    0.01527    0.07491
 46 Cu    0.01328   -0.00812   -0.05195
 47 Cu    0.01246    0.01959    0.04676
 48 Cu    0.02503    0.05550   -0.08479
 49 Cu   -0.01438    0.05988   -0.08597
 50 Cu   -0.00215    0.02650    0.01349
 51 Cu    0.00396   -0.00289   -0.00079
 52 Cu    0.01488    0.03087    0.00788
 53 Cu    0.03023    0.00355    0.00048
 54 Cu    0.00320    0.00022   -0.01674
 55 Cu   -0.02677    0.00330   -0.02177
 56 Cu    0.01278    0.02695   -0.06277
 57 Cu   -0.03077    0.01083   -0.02029
 58 Cu    0.03900   -0.03879   -0.02107
 59 Cu    0.06674   -0.00607   -0.00072
 60 Cu   -0.00394    0.00376   -0.04549
 61 Cu    0.01499    0.03280    0.04336
 62 Cu    0.02931    0.00870    0.03159
 63 Cu    0.01810   -0.00170    0.03167
 64 Cu    0.01996   -0.00974    0.00562
 65 Cu   -0.00943    0.00362   -0.00287
 66 Cu   -0.02002    0.00514   -0.00591
 67 Cu   -0.02278   -0.01207   -0.00341
 68 Cu    0.00027    0.00151   -0.03955
 69 Cu   -0.02406    0.00199   -0.02383
 70 Cu   -0.02246   -0.04109   -0.05101
 71 Cu    0.08478   -0.03145   -0.07134
 72 Cl    0.00388   -0.01327    0.00568
 73 Cl   -0.02214    0.00773    0.04053
 74 Cl   -0.08649   -0.03209   -0.02449
 75 Cl    0.04181   -0.12178    0.07585
 76 Cl    0.00858   -0.11823    0.02593
 77 Cl    0.02274    0.05020   -0.04004
 78 Cl   -0.00355   -0.01335    0.05011
 79 Cl    0.02649    0.05265    0.04010
 80 Cl    0.03561   -0.02331    0.06750
 81 Cl   -0.09559   -0.05771   -0.04226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.120781    0.141608    9.845366    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585419    1.884656   11.324773    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192354    1.878642   11.317447    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.373538    0.167428    9.890293    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.253022    0.010922   12.548865    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.190315    1.866283   13.920060    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.574778    1.858250   13.908792    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.877999    0.020865   12.535608    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.888933    0.007568   15.205163    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589314    1.855950   16.532089    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202133    1.859980   16.546726    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.271054    0.005742   15.200536    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.297068    0.005965   17.836944    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.228909    1.853921   19.169998    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.613891    1.852952   19.166418    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.907673   -0.003430   17.838532    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.915540   -0.006828   20.469804    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.608561    1.862202   21.824095    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.214005    1.854054   21.775988    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.300978    0.017025   20.466453    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.296921    0.011936   23.067807    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.221418    1.840714   24.318291    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.563143    1.956585   24.496045    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.906487   -0.001251   23.090455    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.752127    3.696994    9.920682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.584275    5.601733   11.233325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.178636    5.555791   11.318770    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.158606    3.693970    9.981371    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.284482    3.737165   12.572289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.188651    5.557972   13.916697    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.578759    5.578770   13.888399    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873303    3.729454   12.545392    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.884041    3.712690   15.198363    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585093    5.552476   16.529205    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205255    5.553360   16.546847    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.272507    3.714227   15.209533    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.288253    3.700020   17.837525    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.233755    5.550167   19.176969    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.601134    5.548431   19.166058    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.909104    3.706093   17.837941    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.916652    3.712268   20.457386    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.595355    5.562308   21.794327    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.218743    5.549134   21.835565    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.300302    3.683995   20.472004    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278290    3.687293   23.090106    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.186965    5.568499   24.604077    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.522976    5.572352   24.342178    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.899443    3.716078   23.058216    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.799529    1.864967   11.368947    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.649324    0.029617   10.073256    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.491974   -0.005155   12.613874    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.813456    1.874457   13.946096    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819750    1.851831   16.555336    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.501393    0.009973   15.224835    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.526039    0.003888   17.855841    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.843666    1.853538   19.190770    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.815020    1.842402   21.857254    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.540329   -0.007017   20.474766    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511989   -0.024051   23.066422    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.849209    1.709116   24.510106    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.822396    5.568659   11.310966    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.310750    3.623893    9.861226    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.502337    3.709908   12.553134    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.807900    5.550885   13.910928    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820050    5.562262   16.539364    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.499428    3.713213   15.221507    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.533655    3.706162   17.859219    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.854125    5.555072   19.179926    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.846661    5.532338   21.806816    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.539604    3.701463   20.502216    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.513814    3.716347   23.122013    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.846445    5.558266   24.351245    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.071506    0.405089   25.680200    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.885325    3.685137    7.995649    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.073073    6.610964   26.119960    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.776899   -1.259733    8.603070    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.690719    0.579000    8.150019    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.393588    4.522308   26.078408    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.626952    5.281580    8.781579    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.296804    1.861617   26.397861    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.395897    3.349016   25.631288    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.578621    2.045290    8.437377    ( 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 10:02:18 -5822.323344  -2.48
iter:   2 10:03:42 -5821.654569  -2.76  -2.38
iter:   3 10:04:56 -5821.448075  -3.85  -2.65
iter:   4 10:06:11 -5821.438228c -4.28  -2.90
iter:   5 10:07:27 -5821.391425c -4.47  -2.94
iter:   6 10:08:55 -5821.390959c -4.53  -3.30
iter:   7 10:10:17 -5821.390125c -4.89  -3.50
iter:   8 10:11:31 -5821.390104c -5.49  -3.70
iter:   9 10:12:56 -5821.389704c -5.90  -3.79
iter:  10 10:14:16 -5821.390521c -5.51  -3.89
iter:  11 10:15:32 -5821.388728c -6.14  -3.70
iter:  12 10:16:54 -5821.388939c -6.42  -4.07c
iter:  13 10:18:28 -5821.388870c -6.57  -4.16c
iter:  14 10:19:53 -5821.388801c -7.00  -4.27c
iter:  15 10:21:08 -5821.388676c -6.78  -4.33c
iter:  16 10:22:36 -5821.388788c -7.00  -4.49c
iter:  17 10:23:49 -5821.388749c -7.74c -4.66c

Converged after 17 iterations.

Dipole moment: (-90.861627, -27.610104, -0.031934) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +608.226326
Potential:     -656.809366
External:        +0.000000
XC:            -5771.558042
Entropy (-ST):   -0.683411
Local:           -0.905961
--------------------------
Free energy:   -5821.730455
Extrapolated:  -5821.388749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.36268    1.80091
  0   430      0.66896    0.59445
  0   431      0.78501    0.23402
  0   432      0.81915    0.17217

  1   429      0.20098    1.95706
  1   430      0.28940    1.89910
  1   431      0.37305    1.78152
  1   432      0.39193    1.74199


Fermi level: 0.58291

No gap

Forces in eV/Ang:
  0 Cu   -0.12289   -0.02089    0.05683
  1 Cu    0.02226    0.02731   -0.01549
  2 Cu    0.03358    0.00494    0.00325
  3 Cu   -0.04592   -0.00081    0.04339
  4 Cu    0.01738    0.00879    0.02905
  5 Cu    0.00469    0.00693    0.00429
  6 Cu   -0.01195   -0.01123    0.02201
  7 Cu   -0.00834    0.02013    0.01508
  8 Cu    0.00724   -0.00296    0.00062
  9 Cu    0.00618    0.00079    0.01396
 10 Cu    0.00819   -0.00518   -0.01748
 11 Cu   -0.00258   -0.00419    0.00545
 12 Cu   -0.01189    0.00084   -0.00248
 13 Cu   -0.01760   -0.00697   -0.00479
 14 Cu   -0.00612   -0.01623    0.01711
 15 Cu   -0.00512    0.00831    0.02479
 16 Cu    0.00230    0.01929    0.02827
 17 Cu   -0.00232   -0.00241    0.03160
 18 Cu    0.00945   -0.00614   -0.02225
 19 Cu   -0.00895   -0.00210   -0.03182
 20 Cu   -0.02602    0.00533   -0.01354
 21 Cu   -0.02896    0.04532    0.00036
 22 Cu    0.00405   -0.05009    0.01087
 23 Cu   -0.02916   -0.00447    0.00389
 24 Cu    0.03178   -0.01881    0.04270
 25 Cu   -0.01576    0.00007   -0.04825
 26 Cu    0.02763    0.02437   -0.00091
 27 Cu    0.07569   -0.04795    0.00859
 28 Cu   -0.01420    0.01038    0.02927
 29 Cu   -0.00034   -0.00711   -0.01223
 30 Cu   -0.00106   -0.00386   -0.02110
 31 Cu   -0.00265    0.01293    0.00816
 32 Cu   -0.00214   -0.00673   -0.01393
 33 Cu    0.00953    0.01233   -0.00256
 34 Cu    0.00403    0.01806   -0.03434
 35 Cu    0.01236   -0.00019   -0.00405
 36 Cu    0.00568    0.00625    0.00720
 37 Cu   -0.02763    0.00630   -0.01307
 38 Cu    0.00663    0.01012    0.00945
 39 Cu    0.00028   -0.00445   -0.00087
 40 Cu   -0.01699   -0.00616    0.01015
 41 Cu   -0.00994    0.03751   -0.03928
 42 Cu   -0.00858    0.00368    0.01990
 43 Cu    0.00880    0.00870   -0.02704
 44 Cu   -0.01282   -0.00734   -0.05411
 45 Cu    0.00079    0.01743    0.04522
 46 Cu    0.01811   -0.00429   -0.03171
 47 Cu   -0.01866    0.02395    0.03045
 48 Cu    0.01047    0.05518   -0.06015
 49 Cu    0.00275    0.02566   -0.01599
 50 Cu    0.02251    0.02662   -0.01662
 51 Cu   -0.00299   -0.01873   -0.02168
 52 Cu    0.01123    0.01736   -0.00134
 53 Cu    0.01275   -0.00132   -0.01292
 54 Cu   -0.00445    0.00375   -0.01014
 55 Cu   -0.01686    0.00743   -0.01166
 56 Cu    0.02711    0.00076   -0.04126
 57 Cu   -0.01472    0.00132   -0.01321
 58 Cu    0.03944   -0.01548   -0.01624
 59 Cu    0.08304    0.01193    0.03900
 60 Cu   -0.00946   -0.00254   -0.06820
 61 Cu    0.03556    0.01952    0.04701
 62 Cu    0.03786    0.01652    0.03954
 63 Cu    0.00322    0.01968    0.01829
 64 Cu    0.01477   -0.00314    0.01243
 65 Cu    0.01295    0.00053    0.00135
 66 Cu   -0.02281    0.00494    0.00034
 67 Cu   -0.02472   -0.00562   -0.00327
 68 Cu    0.00959   -0.01018   -0.04627
 69 Cu   -0.01883    0.01345   -0.03163
 70 Cu    0.00721   -0.03375   -0.05058
 71 Cu    0.08131   -0.01683   -0.05889
 72 Cl   -0.01810   -0.02101    0.03489
 73 Cl   -0.00754   -0.01037    0.02960
 74 Cl   -0.06971   -0.02784   -0.00782
 75 Cl    0.02787   -0.07237    0.10667
 76 Cl   -0.01498   -0.07071   -0.05620
 77 Cl    0.04016    0.04160   -0.01722
 78 Cl    0.02017   -0.01174    0.02512
 79 Cl   -0.02089    0.02709    0.07832
 80 Cl   -0.01718   -0.02492    0.06759
 81 Cl   -0.07797   -0.02817   -0.06622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.129653    0.156102    9.853224    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.593211    1.887090   11.334358    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202021    1.882519   11.323599    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.372640    0.192648    9.902600    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.258286    0.013035   12.554192    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.187806    1.861910   13.927107    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.574401    1.855959   13.918607    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.882267    0.022799   12.531997    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.885114    0.010044   15.207917    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584879    1.858549   16.535927    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.197440    1.859249   16.545015    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.266150    0.010086   15.207272    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.291764    0.010257   17.843179    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224216    1.852181   19.162309    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.614674    1.853323   19.162369    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.902812   -0.004250   17.836448    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.917125   -0.007477   20.465439    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.613855    1.864000   21.814739    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.215795    1.856491   21.770618    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.301318    0.018162   20.465813    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.298276    0.013695   23.061287    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.213569    1.842865   24.319912    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.546710    1.968369   24.485793    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.909024    0.000063   23.088048    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.768848    3.687803    9.934768    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.587308    5.600315   11.237203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.182496    5.557907   11.334970    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.176105    3.686293    9.973431    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.285786    3.734300   12.569617    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.187067    5.565249   13.925556    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.578163    5.582167   13.893613    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872255    3.726933   12.561896    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.883706    3.716712   15.207148    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.577569    5.558256   16.534562    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202247    5.560685   16.545459    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.275406    3.717444   15.214358    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.285432    3.699244   17.844759    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.233027    5.551330   19.162140    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.595756    5.546942   19.164723    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.905740    3.710700   17.835135    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.919632    3.711910   20.444850    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.601271    5.561528   21.783469    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.219793    5.548529   21.820869    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.297171    3.682574   20.473732    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.281930    3.690537   23.079751    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.198464    5.566912   24.608193    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.528253    5.570167   24.322245    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.908799    3.715827   23.051983    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.807432    1.871328   11.375230    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.654249    0.043854   10.080387    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.494602   -0.000410   12.628159    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815670    1.883207   13.955570    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.817568    1.860424   16.559003    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.506451    0.013385   15.231975    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.525990    0.005180   17.850826    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.838850    1.854179   19.186126    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.813026    1.846564   21.844145    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.535933   -0.004325   20.464211    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.509068   -0.029412   23.053567    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.839816    1.694040   24.488074    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.827440    5.572145   11.322424    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.316144    3.630335    9.877482    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.501093    3.710820   12.562827    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.812061    5.546451   13.918003    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819047    5.559990   16.540073    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.491531    3.716195   15.223288    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.529329    3.707488   17.854868    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.851757    5.554162   19.177941    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.845522    5.534897   21.798863    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.536757    3.700273   20.495445    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.508798    3.715266   23.114511    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.852233    5.553465   24.337999    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.066573    0.401672   25.663537    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.891484    3.660868    8.007725    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.063036    6.609746   26.101889    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.783349   -1.294501    8.649721    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.687450    0.535245    8.150684    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.400079    4.520026   26.058724    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.622887    5.285430    8.807997    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.300518    1.866151   26.380537    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.419414    3.343948   25.623201    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.527496    2.021924    8.421706    ( 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 10:25:57 -5822.567131  -2.41
iter:   2 10:27:27 -5822.185494  -2.63  -2.34
iter:   3 10:28:42 -5821.770068  -3.28  -2.40
iter:   4 10:30:03 -5821.424302  -3.94  -2.57
iter:   5 10:31:17 -5821.404404c -4.68  -2.99
iter:   6 10:32:32 -5821.402989c -4.42  -3.19
iter:   7 10:33:47 -5821.400468c -5.04  -3.37
iter:   8 10:35:04 -5821.398680c -5.32  -3.55
iter:   9 10:36:25 -5821.399815c -5.48  -3.60
iter:  10 10:37:56 -5821.399251c -5.68  -3.76
iter:  11 10:39:11 -5821.398639c -6.34  -3.87
iter:  12 10:40:27 -5821.398566c -6.02  -4.00
iter:  13 10:41:48 -5821.398601c -6.28  -4.12c
iter:  14 10:43:03 -5821.398588c -6.61  -4.24c
iter:  15 10:44:18 -5821.398415c -6.90  -4.37c
iter:  16 10:45:31 -5821.398465c -7.69c -4.45c

Converged after 16 iterations.

Dipole moment: (-92.632902, -31.090869, -0.027723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +611.019157
Potential:     -658.977544
External:        +0.000000
XC:            -5772.220164
Entropy (-ST):   -0.683759
Local:           -0.878035
--------------------------
Free energy:   -5821.740345
Extrapolated:  -5821.398465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.37884    1.78818
  0   430      0.67761    0.59702
  0   431      0.78864    0.24590
  0   432      0.82666    0.17494

  1   429      0.21014    1.95709
  1   430      0.30567    1.89217
  1   431      0.38092    1.78421
  1   432      0.39638    1.75260


Fermi level: 0.59216

No gap

Forces in eV/Ang:
  0 Cu   -0.17639   -0.05811    0.05480
  1 Cu    0.03171    0.03853   -0.00366
  2 Cu    0.01739    0.00578    0.02799
  3 Cu   -0.00910   -0.09265    0.01891
  4 Cu    0.00230    0.01038    0.04159
  5 Cu    0.01276    0.02901   -0.00242
  6 Cu   -0.01148    0.00474    0.00946
  7 Cu   -0.02144    0.02250    0.05529
  8 Cu    0.01215   -0.00865    0.00022
  9 Cu    0.01538   -0.00451    0.01441
 10 Cu    0.01434    0.00025   -0.00136
 11 Cu    0.00963   -0.01391    0.00033
 12 Cu   -0.00634   -0.01014   -0.02176
 13 Cu   -0.00425    0.00247    0.00649
 14 Cu   -0.02253   -0.01501    0.03618
 15 Cu   -0.00093    0.01893    0.03590
 16 Cu   -0.00645    0.02325    0.03340
 17 Cu   -0.01626   -0.00547    0.05299
 18 Cu    0.00355   -0.02407   -0.01530
 19 Cu   -0.01603    0.00141   -0.04273
 20 Cu   -0.02140   -0.00257   -0.03318
 21 Cu    0.00640    0.07244   -0.02790
 22 Cu    0.09368   -0.06835   -0.03913
 23 Cu   -0.03592   -0.00871   -0.01484
 24 Cu   -0.00301   -0.00619    0.06730
 25 Cu   -0.01396   -0.00495   -0.06095
 26 Cu    0.03395    0.02638   -0.01874
 27 Cu    0.05605   -0.04807    0.01830
 28 Cu   -0.00350    0.03487    0.06252
 29 Cu    0.00792   -0.01970   -0.02782
 30 Cu    0.00262   -0.00775   -0.03661
 31 Cu    0.01565    0.03424   -0.01856
 32 Cu   -0.01269   -0.01494   -0.03534
 33 Cu    0.02636   -0.00188   -0.01658
 34 Cu    0.00521   -0.00026   -0.03443
 35 Cu    0.00178   -0.00653   -0.00650
 36 Cu    0.00783    0.01625   -0.01339
 37 Cu   -0.03328    0.00983    0.03562
 38 Cu    0.02126    0.02335    0.01324
 39 Cu    0.00418   -0.01788   -0.00253
 40 Cu   -0.03333   -0.00144    0.04467
 41 Cu   -0.03053    0.04204   -0.02982
 42 Cu   -0.01422    0.00337    0.04321
 43 Cu    0.02231    0.01239   -0.05266
 44 Cu   -0.03843   -0.01768   -0.06387
 45 Cu   -0.02158    0.01828    0.00875
 46 Cu    0.01971    0.00133   -0.00025
 47 Cu   -0.05591    0.02877    0.01963
 48 Cu   -0.01021    0.05277   -0.03599
 49 Cu    0.01241   -0.00912    0.04149
 50 Cu    0.04615    0.02727   -0.05809
 51 Cu   -0.01316   -0.03880   -0.04672
 52 Cu    0.00736   -0.00039   -0.00850
 53 Cu   -0.00921   -0.00556   -0.02942
 54 Cu   -0.01252    0.00734    0.00399
 55 Cu   -0.00497    0.01232    0.00448
 56 Cu    0.04376   -0.02809   -0.01265
 57 Cu    0.00358   -0.01012    0.00341
 58 Cu    0.04107    0.00964   -0.00557
 59 Cu    0.10402    0.04039    0.09415
 60 Cu   -0.02256   -0.00887   -0.09436
 61 Cu    0.05301    0.00113    0.04092
 62 Cu    0.04492    0.01977    0.04145
 63 Cu   -0.01634    0.04353    0.00341
 64 Cu    0.00932    0.00353    0.02589
 65 Cu    0.03757   -0.00697    0.00815
 66 Cu   -0.02487    0.00362    0.01440
 67 Cu   -0.02710    0.00109    0.00077
 68 Cu    0.01840   -0.02285   -0.05018
 69 Cu   -0.01290    0.02687   -0.03385
 70 Cu    0.04205   -0.02532   -0.04630
 71 Cu    0.07632    0.00043   -0.03797
 72 Cl   -0.04294   -0.02821    0.05838
 73 Cl    0.00706   -0.03384    0.01479
 74 Cl   -0.04625   -0.01920    0.00606
 75 Cl    0.01591   -0.01744    0.11922
 76 Cl   -0.04537   -0.01818   -0.13544
 77 Cl    0.05801    0.03324    0.00171
 78 Cl    0.04995   -0.01474   -0.00769
 79 Cl   -0.06605   -0.00528    0.12056
 80 Cl   -0.07448   -0.03069    0.05311
 81 Cl   -0.05197    0.00385   -0.09231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.107480    0.149608    9.860549    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.596237    1.890291   11.330163    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.205905    1.883205   11.321122    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.363423    0.187339    9.908355    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.260336    0.014397   12.554467    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.190080    1.862695   13.924613    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.574487    1.854676   13.918906    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.882361    0.025623   12.532554    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.887387    0.009412   15.206897    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586603    1.858260   16.537494    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.199301    1.858405   16.542388    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.267696    0.009299   15.207126    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.290286    0.009748   17.843102    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.221924    1.851317   19.162614    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.612983    1.851187   19.166068    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.902333   -0.003012   17.840112    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.917163   -0.005072   20.471556    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.613382    1.863873   21.822239    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.217064    1.855145   21.773191    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.299539    0.017513   20.463575    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.295627    0.014389   23.062579    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.209044    1.850312   24.327858    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.546924    1.959457   24.489090    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.906067    0.000457   23.091669    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.772629    3.684874    9.938025    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585313    5.598569   11.230308    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.185655    5.560418   11.331865    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.184607    3.680831    9.970979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.284870    3.735303   12.571136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.188678    5.564130   13.920987    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.580032    5.581119   13.889288    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873246    3.727692   12.558955    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.884831    3.715297   15.204102    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.580110    5.559341   16.533962    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203346    5.562458   16.540172    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278137    3.716801   15.213126    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.286332    3.700360   17.845737    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.228862    5.552206   19.162033    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.596519    5.548385   19.167308    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.905873    3.709687   17.835122    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.917054    3.710783   20.449713    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.600102    5.565827   21.782351    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.217984    5.548699   21.825603    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.298285    3.683836   20.471475    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.281034    3.689279   23.076054    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.204609    5.568503   24.615317    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.535397    5.569331   24.325305    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.905799    3.718104   23.059421    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.807488    1.876656   11.363301    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.651568    0.045971   10.075540    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.499688    0.002934   12.619966    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.816504    1.879962   13.949008    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819632    1.862393   16.557809    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.509127    0.013150   15.227992    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.525231    0.005705   17.849411    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.836402    1.855219   19.185279    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.817130    1.845692   21.840622    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.533994   -0.004496   20.464251    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.512962   -0.029733   23.055113    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.845079    1.700557   24.494502    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.824684    5.572457   11.309655    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.321899    3.634599    9.878648    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506443    3.712044   12.564665    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.813616    5.549511   13.917094    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821354    5.559119   16.541333    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.495063    3.715751   15.222053    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.526137    3.707827   17.854618    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.847955    5.553443   19.178104    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.845802    5.533276   21.794749    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.533814    3.701922   20.491928    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.509845    3.710673   23.111467    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.863400    5.548823   24.334973    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.057122    0.410778   25.684281    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.892870    3.665467    8.007311    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.053983    6.599375   26.101747    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.778197   -1.293933    8.655249    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.677974    0.522354    8.138056    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.414623    4.535263   26.062695    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.625921    5.278787    8.798911    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.294490    1.868088   26.395254    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.413080    3.328510   25.646568    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.529718    2.024386    8.408750    ( 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 10:47:47 -5822.037895  -2.99
iter:   2 10:49:02 -5825.024011  -2.64  -2.47
iter:   3 10:50:17 -5821.500441  -3.07  -2.06
iter:   4 10:51:31 -5821.444717  -4.32  -2.94
iter:   5 10:52:47 -5821.432087c -4.80  -3.15
iter:   6 10:54:02 -5821.421853c -4.62  -3.27
iter:   7 10:55:17 -5821.420517c -5.45  -3.63
iter:   8 10:56:32 -5821.420859c -5.50  -3.71
iter:   9 10:57:47 -5821.421036c -5.88  -3.83
iter:  10 10:59:02 -5821.420389c -6.06  -3.96
iter:  11 11:00:17 -5821.420277c -6.38  -3.94
iter:  12 11:01:34 -5821.420287c -6.82  -4.24c
iter:  13 11:02:52 -5821.420291c -6.75  -4.31c
iter:  14 11:04:08 -5821.420226c -7.23  -4.51c
iter:  15 11:05:24 -5821.420237c -7.87c -4.66c

Converged after 15 iterations.

Dipole moment: (-92.726854, -31.453263, -0.027634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +608.702718
Potential:     -657.154368
External:        +0.000000
XC:            -5771.715979
Entropy (-ST):   -0.684956
Local:           -0.910130
--------------------------
Free energy:   -5821.762715
Extrapolated:  -5821.420237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.36494    1.79255
  0   430      0.66557    0.59897
  0   431      0.77811    0.24367
  0   432      0.81489    0.17525

  1   429      0.20217    1.95556
  1   430      0.29158    1.89471
  1   431      0.36984    1.78328
  1   432      0.38636    1.74923


Fermi level: 0.58059

No gap

Forces in eV/Ang:
  0 Cu   -0.02441    0.01405    0.02945
  1 Cu    0.00870    0.01679    0.01340
  2 Cu    0.00062   -0.00368    0.01433
  3 Cu   -0.00299   -0.02360   -0.02228
  4 Cu   -0.00552    0.00442    0.02298
  5 Cu    0.00956    0.02464    0.00067
  6 Cu   -0.00643    0.01202    0.00471
  7 Cu   -0.01099    0.00768    0.04927
  8 Cu    0.00802   -0.00531    0.00158
  9 Cu    0.01144   -0.00546    0.01170
 10 Cu    0.01041    0.00197    0.00332
 11 Cu    0.01133   -0.01100    0.00254
 12 Cu   -0.00345   -0.00738   -0.02406
 13 Cu   -0.00330    0.00755    0.00704
 14 Cu   -0.02194   -0.00445    0.02917
 15 Cu   -0.00123    0.01332    0.01844
 16 Cu   -0.01168    0.01691    0.01611
 17 Cu   -0.00927   -0.00344    0.02897
 18 Cu   -0.00048   -0.01517    0.00039
 19 Cu   -0.01350    0.00673   -0.03248
 20 Cu   -0.01013   -0.01129   -0.03252
 21 Cu    0.00206    0.01216   -0.02208
 22 Cu    0.05541   -0.06267    0.01567
 23 Cu   -0.00174    0.00337    0.00870
 24 Cu    0.02530   -0.00794    0.03222
 25 Cu   -0.00597   -0.00568   -0.02062
 26 Cu    0.01833    0.02178   -0.00264
 27 Cu    0.04444   -0.03773   -0.00406
 28 Cu    0.00258    0.03831    0.03997
 29 Cu    0.01249   -0.00623   -0.02484
 30 Cu   -0.00038    0.00035   -0.02993
 31 Cu    0.02091    0.03481   -0.01009
 32 Cu   -0.00836   -0.00753   -0.02497
 33 Cu    0.02193   -0.00644   -0.01448
 34 Cu    0.00299   -0.00709   -0.01605
 35 Cu   -0.00580   -0.00242   -0.00429
 36 Cu    0.00532    0.01375   -0.01926
 37 Cu   -0.02710    0.00935    0.03425
 38 Cu    0.01174    0.01976   -0.00116
 39 Cu   -0.00066   -0.01126   -0.00246
 40 Cu   -0.02513   -0.00075    0.03605
 41 Cu   -0.03062    0.02506   -0.00656
 42 Cu   -0.00688    0.00217    0.03917
 43 Cu    0.01518    0.00401   -0.04865
 44 Cu   -0.02006   -0.01447   -0.03983
 45 Cu   -0.00200    0.01976    0.01021
 46 Cu   -0.00080    0.01895   -0.03327
 47 Cu   -0.03828    0.02375    0.00093
 48 Cu    0.00601    0.03321   -0.00036
 49 Cu   -0.06624    0.01539   -0.03698
 50 Cu    0.03297    0.01100   -0.03631
 51 Cu   -0.00603   -0.02301   -0.02736
 52 Cu    0.00389   -0.00633   -0.01273
 53 Cu   -0.01137   -0.00238   -0.02555
 54 Cu   -0.01095    0.00480   -0.00056
 55 Cu   -0.00063    0.01055    0.00006
 56 Cu    0.02222   -0.02701   -0.00066
 57 Cu    0.00627   -0.01094    0.00251
 58 Cu    0.01868    0.02547    0.01003
 59 Cu    0.07117    0.05023    0.08790
 60 Cu    0.00330   -0.01667   -0.04856
 61 Cu    0.03435   -0.00707    0.02448
 62 Cu    0.02504    0.02371    0.02659
 63 Cu   -0.01245    0.03672   -0.01453
 64 Cu    0.00321    0.00500    0.01611
 65 Cu    0.03270   -0.00329    0.00682
 66 Cu   -0.01548    0.00501    0.00197
 67 Cu   -0.01576    0.00618   -0.00994
 68 Cu    0.00910   -0.01623   -0.03101
 69 Cu   -0.01071    0.01584   -0.02283
 70 Cu    0.03513   -0.01488   -0.01317
 71 Cu    0.02491    0.01289    0.00272
 72 Cl   -0.00066   -0.01829   -0.03264
 73 Cl   -0.00548   -0.05683    0.05071
 74 Cl   -0.00752   -0.02637   -0.05089
 75 Cl   -0.01300   -0.07689    0.06393
 76 Cl   -0.08901   -0.02830    0.01337
 77 Cl    0.02648   -0.01779    0.03257
 78 Cl    0.05436   -0.01400    0.00170
 79 Cl   -0.00726    0.00475    0.05167
 80 Cl   -0.05211    0.00495   -0.02499
 81 Cl   -0.06733   -0.06155   -0.01396

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    |   Cl             |  
 | Cl |        CCl       |  
 |    | Cu         CuCu  |  
 |    |  Cl              |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu  CuCu  |  
 |    |                  |  
 |Cu  CuCu  Cu   CuCu    |  
 |  Cu|  CuCu  Cu    Cu  |  
 |    |                  |  
 |Cu  CuCu  Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu  CuCu CuCuCuCu  |  
 |    |  Cu              |  
 |    |                  |  
 |CuCuCuCuCuCuCuCu Cu    |  
 |    |              Cl  |  
 |    |                  |  
 |Cul |  Cu  ClCu        |  
 |    |                  |  
 |    |      Cl          |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.089395    0.155814    9.885862    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.605720    1.898610   11.337707    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.216311    1.886318   11.328990    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.357440    0.191138    9.919479    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.263575    0.017524   12.560426    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.191297    1.867466   13.928193    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.571467    1.855147   13.926273    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.882266    0.031389   12.543162    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.887753    0.009373   15.209098    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587066    1.858655   16.542932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.199721    1.858225   16.541474    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.267366    0.008983   15.211684    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.285641    0.010128   17.841300    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.217441    1.851385   19.160677    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.608334    1.848561   19.171142    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.899401    0.000642   17.846754    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.916722    0.000917   20.478111    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.613034    1.864300   21.828610    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.219472    1.852707   21.769719    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.296377    0.018034   20.452824    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.291178    0.012297   23.052469    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.204358    1.861800   24.322381    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.551885    1.949830   24.482263    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.902254    0.001084   23.091272    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.784655    3.677480    9.959184    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.583844    5.597422   11.220708    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196454    5.568878   11.337514    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.206527    3.663500    9.973688    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.284872    3.743174   12.582245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.189843    5.564752   13.917871    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.580148    5.582309   13.882542    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.877254    3.735024   12.561256    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.882248    3.714881   15.201766    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.582249    5.562345   16.532740    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202159    5.566458   16.533266    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278859    3.717714   15.215392    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.286591    3.703907   17.846502    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.219728    5.555355   19.161677    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.597930    5.552916   19.166675    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.904068    3.708933   17.833572    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.911870    3.709162   20.453647    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.597469    5.574533   21.771043    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.215600    5.548967   21.828232    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.301686    3.686272   20.459733    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277724    3.688828   23.058629    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.209908    5.572474   24.613792    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.543750    5.568467   24.316045    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.898487    3.725306   23.060512    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.812605    1.889742   11.356978    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.646958    0.059659   10.071224    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.510414    0.011231   12.613539    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815830    1.875731   13.944666    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820131    1.867261   16.558416    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.509451    0.014349   15.226520    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.521819    0.007895   17.848457    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.832170    1.858814   19.182434    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.824641    1.842180   21.829137    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.531883   -0.005178   20.460300    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.520691   -0.029336   23.049082    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.862234    1.701547   24.498398    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.825653    5.574673   11.295141    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.334709    3.635981    9.897438    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.517097    3.718782   12.578798    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.813072    5.558820   13.920058    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822481    5.558841   16.548119    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.499302    3.716534   15.227053    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.518076    3.710112   17.855965    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.840698    5.553562   19.175889    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.847755    5.530116   21.781319    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.528679    3.706117   20.482824    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.515389    3.704200   23.099751    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.881519    5.545739   24.324267    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.048960    0.394934   25.670320    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.897508    3.636873    8.023479    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.035354    6.600495   26.079424    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.793425   -1.340715    8.709923    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.657319    0.489332    8.130731    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.429844    4.531204   26.051266    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.630999    5.287462    8.817800    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.294902    1.872886   26.405537    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.410894    3.330614   25.636831    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.472737    1.991715    8.391114    ( 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 11:07:38 -5821.845786  -2.54
iter:   2 11:09:31 -5822.506632  -3.01  -2.59
iter:   3 11:10:53 -5821.541338  -3.39  -2.33
iter:   4 11:12:12 -5821.467639  -4.56  -2.85
iter:   5 11:13:26 -5821.454769c -4.15  -3.06
iter:   6 11:14:45 -5821.448150c -4.69  -3.23
iter:   7 11:16:00 -5821.447205c -5.29  -3.46
iter:   8 11:17:15 -5821.447779c -5.02  -3.55
iter:   9 11:18:30 -5821.448493c -5.77  -3.72
iter:  10 11:19:59 -5821.449042c -5.69  -3.71
iter:  11 11:21:15 -5821.446594c -5.71  -3.65
iter:  12 11:22:29 -5821.446243c -6.29  -4.09c
iter:  13 11:24:01 -5821.446448c -6.46  -4.19c
iter:  14 11:25:19 -5821.446446c -6.60  -4.26c
iter:  15 11:26:34 -5821.446415c -6.76  -4.38c
iter:  16 11:28:03 -5821.446591c -6.75  -4.40c
iter:  17 11:29:28 -5821.446338c -6.92  -4.19c
iter:  18 11:30:44 -5821.446367c -7.95c -4.63c

Converged after 18 iterations.

Dipole moment: (-94.419607, -34.368925, -0.023528) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +610.280790
Potential:     -658.340529
External:        +0.000000
XC:            -5772.154531
Entropy (-ST):   -0.684479
Local:           -0.889858
--------------------------
Free energy:   -5821.788606
Extrapolated:  -5821.446367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.37543    1.78135
  0   430      0.66881    0.60471
  0   431      0.78082    0.24776
  0   432      0.82007    0.17434

  1   429      0.20549    1.95611
  1   430      0.30203    1.88874
  1   431      0.37214    1.78768
  1   432      0.38966    1.75207


Fermi level: 0.58520

No gap

Forces in eV/Ang:
  0 Cu    0.07248    0.05488   -0.00938
  1 Cu   -0.02626   -0.02594    0.04306
  2 Cu   -0.02669   -0.00433    0.01736
  3 Cu    0.00716   -0.00461   -0.03476
  4 Cu   -0.00594   -0.00282   -0.01354
  5 Cu    0.00563    0.01215   -0.00189
  6 Cu    0.00844    0.02174   -0.00184
  7 Cu    0.00734   -0.01204    0.03155
  8 Cu    0.00415    0.00395    0.00275
  9 Cu    0.00793   -0.00524    0.00316
 10 Cu    0.00512    0.00501    0.00673
 11 Cu    0.01531   -0.00388   -0.00296
 12 Cu    0.00412   -0.00218   -0.02385
 13 Cu    0.00116    0.01446    0.01181
 14 Cu   -0.01128    0.01330    0.00793
 15 Cu    0.00361    0.00408   -0.01052
 16 Cu   -0.01358    0.00273   -0.00706
 17 Cu   -0.00278   -0.00748   -0.00835
 18 Cu   -0.00691    0.00817    0.01112
 19 Cu   -0.01163    0.00855   -0.00878
 20 Cu    0.02280   -0.01039   -0.01958
 21 Cu    0.00923   -0.05176   -0.00804
 22 Cu    0.00071   -0.03121    0.06391
 23 Cu    0.03629    0.01275    0.00786
 24 Cu    0.06622   -0.00680   -0.01341
 25 Cu    0.01700    0.00112    0.05185
 26 Cu   -0.00889    0.01537    0.00443
 27 Cu    0.00825   -0.04525   -0.05977
 28 Cu    0.01712    0.01966   -0.00962
 29 Cu    0.01762    0.01292   -0.00391
 30 Cu    0.00664    0.01188    0.00139
 31 Cu    0.02603    0.02043    0.01084
 32 Cu    0.00883    0.00641   -0.00782
 33 Cu    0.01530   -0.01386   -0.01427
 34 Cu    0.00372   -0.01864    0.01527
 35 Cu   -0.01515    0.00766   -0.00635
 36 Cu   -0.00198    0.00595   -0.03098
 37 Cu   -0.00969    0.00398    0.02801
 38 Cu   -0.00770    0.01002   -0.02088
 39 Cu   -0.00465   -0.00160    0.00772
 40 Cu   -0.00518    0.00445    0.01765
 41 Cu   -0.02274   -0.00815    0.02607
 42 Cu    0.00524    0.00625    0.02655
 43 Cu   -0.00947   -0.00425   -0.02368
 44 Cu    0.01616   -0.01602    0.00887
 45 Cu    0.01650    0.00496   -0.02053
 46 Cu   -0.01441    0.01477   -0.02396
 47 Cu    0.00249    0.00087   -0.01369
 48 Cu    0.01102   -0.00414    0.04478
 49 Cu   -0.09079    0.02646   -0.05309
 50 Cu    0.00174   -0.00666   -0.01031
 51 Cu    0.00700    0.00343    0.00374
 52 Cu   -0.00252   -0.01994   -0.01923
 53 Cu   -0.01071    0.00177   -0.02006
 54 Cu   -0.00955   -0.00012   -0.00703
 55 Cu   -0.00281    0.00489   -0.01036
 56 Cu   -0.01344   -0.00560    0.01746
 57 Cu    0.00389   -0.00891    0.00499
 58 Cu   -0.00971    0.04248    0.03119
 59 Cu    0.00322    0.05871    0.05708
 60 Cu    0.01900   -0.01601    0.02089
 61 Cu    0.02154   -0.00787   -0.02172
 62 Cu   -0.01369    0.01440   -0.01015
 63 Cu   -0.00464    0.01840   -0.02683
 64 Cu   -0.00873    0.00996   -0.01621
 65 Cu    0.01893    0.00484   -0.00507
 66 Cu    0.00527    0.00531   -0.01309
 67 Cu    0.00384    0.01022   -0.02486
 68 Cu   -0.01628   -0.00251   -0.00451
 69 Cu   -0.00272   -0.00744    0.00689
 70 Cu    0.01700    0.00976    0.00022
 71 Cu   -0.03584    0.01368    0.02415
 72 Cl   -0.00431    0.05647   -0.02658
 73 Cl    0.02802   -0.05384    0.06969
 74 Cl    0.01797   -0.02880   -0.04915
 75 Cl   -0.02006   -0.03846    0.01318
 76 Cl   -0.11163   -0.02792    0.02330
 77 Cl   -0.00894   -0.01685    0.03229
 78 Cl    0.03437   -0.04136   -0.04231
 79 Cl    0.02090   -0.00044    0.00445
 80 Cl   -0.01521   -0.04322   -0.00299
 81 Cl   -0.06200   -0.01824    0.01213

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    |   Cl             |  
 | Cl |        CCl       |  
 |    |  Cu        CuCu  |  
 |    |  Cl              |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu  CuCu  |  
 |    |                  |  
 |Cu  CuCu  Cu   CuCu    |  
 |  Cu|  CuCu  Cu    Cu  |  
 |    |                  |  
 |Cu  CuCu  Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu   CCu CuCuCuCu  |  
 |    |  Cu              |  
 |    |                  |  
 |CuCuCuCuCuCuCuCu Cu    |  
 |    |              Cl  |  
 |    |                  |  
 |Cul |  Cu  ClCu        |  
 |    |                  |  
 |    |      Cl          |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.084360    0.164648    9.902407    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.607956    1.899907   11.347220    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.219740    1.888206   11.334883    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.350235    0.194702    9.923682    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.265975    0.019498   12.561938    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.193150    1.870241   13.930012    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.571656    1.857373   13.931692    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.883995    0.033362   12.551978    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.888569    0.010161   15.211149    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587635    1.858658   16.547284    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.200071    1.858481   16.540564    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.269070    0.009087   15.214243    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.282524    0.010631   17.839226    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.214178    1.852671   19.159329    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.603978    1.848826   19.175104    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897214    0.002936   17.848567    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.914828    0.004257   20.479868    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.613459    1.864048   21.830932    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.220345    1.852758   21.769812    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.292833    0.019034   20.448001    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.291500    0.010852   23.045797    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.200774    1.863333   24.322493    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.549999    1.942228   24.484736    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.905250    0.003677   23.092365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.802709    3.670749    9.971348    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.584545    5.595300   11.224303    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201094    5.574716   11.343494    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.222904    3.649325    9.966342    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.286924    3.748103   12.584613    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.193322    5.567873   13.916987    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581670    5.584616   13.880843    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.882254    3.739802   12.567230    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.882783    3.715980   15.201158    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584014    5.563208   16.532077    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201896    5.567601   16.529885    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279079    3.719451   15.216314    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.285708    3.706391   17.845070    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.213477    5.557634   19.160797    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.596431    5.556042   19.165632    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.901853    3.709017   17.832977    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.908869    3.708426   20.455811    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.594471    5.577453   21.768339    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.214659    5.549611   21.828810    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.301103    3.686986   20.452720    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278264    3.686946   23.051071    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.218302    5.574698   24.608871    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.550778    5.569098   24.310635    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.897325    3.728253   23.060168    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.817307    1.896735   11.356691    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.634981    0.069853   10.066883    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.517439    0.015717   12.608408    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.817739    1.875599   13.942390    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820320    1.869048   16.555678    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510536    0.015805   15.222545    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.519057    0.009336   17.844439    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.828627    1.861284   19.178483    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826481    1.840260   21.823641    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.530293   -0.005907   20.455920    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.522744   -0.024802   23.047098    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.867358    1.708330   24.502577    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.827990    5.574173   11.288965    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.346627    3.639730    9.907368    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.520321    3.723349   12.584425    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.814186    5.564665   13.917951    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822309    5.559208   16.548568    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.503346    3.717809   15.227129    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513746    3.711883   17.852459    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.836422    5.554553   19.171603    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.846056    5.528623   21.773810    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.524901    3.706862   20.476197    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.519315    3.701430   23.092077    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.891094    5.544204   24.317890    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.039488    0.403204   25.671876    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.907077    3.616933    8.040468    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.020583    6.590194   26.063859    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.796848   -1.365969    8.744655    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.627260    0.456376    8.123121    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.447007    4.536551   26.046846    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.641556    5.278115    8.819013    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.294994    1.874800   26.408717    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.410795    3.313129   25.644706    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.441244    1.979519    8.376931    ( 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 11:32:46 -5821.849980  -2.90
iter:   2 11:33:59 -5823.325475  -2.88  -2.57
iter:   3 11:35:12 -5821.474158  -3.38  -2.20
iter:   4 11:36:38 -5821.474326  -4.49  -3.18
iter:   5 11:38:06 -5821.465491c -5.05  -3.19
iter:   6 11:39:21 -5821.461219c -4.79  -3.38
iter:   7 11:40:32 -5821.460610c -5.66  -3.63
iter:   8 11:41:47 -5821.460272c -5.87  -3.73
iter:   9 11:43:00 -5821.460820c -5.68  -3.76
iter:  10 11:44:17 -5821.460252c -6.18  -3.93
iter:  11 11:46:11 -5821.459950c -6.22  -4.15c
iter:  12 11:47:53 -5821.460155c -6.66  -4.24c
iter:  13 11:49:26 -5821.460012c -6.91  -4.36c
iter:  14 11:50:55 -5821.460162c -7.26  -4.54c
iter:  15 11:52:30 -5821.460098c -7.43c -4.44c

Converged after 15 iterations.

Dipole moment: (-95.439974, -36.643418, -0.024104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +611.116006
Potential:     -658.992043
External:        +0.000000
XC:            -5772.366410
Entropy (-ST):   -0.684446
Local:           -0.875428
--------------------------
Free energy:   -5821.802320
Extrapolated:  -5821.460098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.38016    1.77776
  0   430      0.67094    0.60798
  0   431      0.78192    0.25170
  0   432      0.82294    0.17439

  1   429      0.21012    1.95536
  1   430      0.30588    1.88773
  1   431      0.37462    1.78849
  1   432      0.39169    1.75395


Fermi level: 0.58810

No gap

Forces in eV/Ang:
  0 Cu    0.04404    0.03410   -0.04099
  1 Cu   -0.02438   -0.02420    0.03361
  2 Cu   -0.02032    0.00960    0.02710
  3 Cu    0.01293    0.00328   -0.04758
  4 Cu   -0.00567   -0.01233   -0.01804
  5 Cu    0.00615    0.00450    0.00260
  6 Cu    0.01084    0.02126    0.00079
  7 Cu    0.01067   -0.01183    0.02134
  8 Cu    0.00537    0.00839    0.00536
  9 Cu    0.00322    0.00277   -0.00505
 10 Cu    0.00250    0.00949    0.00860
 11 Cu    0.01123    0.00132   -0.01141
 12 Cu    0.00854    0.00190   -0.01713
 13 Cu    0.00234    0.01228    0.01586
 14 Cu   -0.00157    0.01516   -0.00920
 15 Cu    0.00577   -0.00052   -0.01380
 16 Cu   -0.01162   -0.00797   -0.00904
 17 Cu   -0.00188   -0.00301   -0.01860
 18 Cu   -0.00768    0.01537    0.00358
 19 Cu   -0.00742    0.00504   -0.00205
 20 Cu    0.01677    0.00391    0.00075
 21 Cu    0.02827   -0.04120   -0.02068
 22 Cu    0.00325   -0.00398    0.03351
 23 Cu    0.03251    0.00482   -0.00190
 24 Cu    0.00924   -0.00128    0.02921
 25 Cu    0.02434   -0.00183    0.05406
 26 Cu   -0.00941    0.01122   -0.00938
 27 Cu   -0.00011   -0.01940   -0.04658
 28 Cu    0.01819    0.00972   -0.02106
 29 Cu    0.01398    0.01531    0.01336
 30 Cu    0.00535    0.00966    0.01782
 31 Cu    0.01222    0.00759    0.00793
 32 Cu    0.01308    0.00893    0.00573
 33 Cu    0.00864   -0.01340   -0.01101
 34 Cu    0.00219   -0.01752    0.02951
 35 Cu   -0.01075    0.01141   -0.01091
 36 Cu   -0.00398   -0.00134   -0.03089
 37 Cu    0.00200   -0.00307    0.02802
 38 Cu   -0.01076    0.00064   -0.01903
 39 Cu   -0.00408    0.00261    0.01691
 40 Cu   -0.00046    0.01304    0.01027
 41 Cu   -0.00871   -0.01862    0.02046
 42 Cu    0.00738    0.01033    0.02074
 43 Cu   -0.01690   -0.00136   -0.00293
 44 Cu    0.02407   -0.01073    0.02966
 45 Cu    0.00887   -0.01274   -0.02860
 46 Cu   -0.01769    0.00488   -0.00182
 47 Cu    0.01818   -0.01558   -0.00890
 48 Cu   -0.00129   -0.02568    0.05128
 49 Cu   -0.05191    0.01410   -0.07007
 50 Cu   -0.00982   -0.01107    0.00049
 51 Cu    0.01144    0.01165    0.01472
 52 Cu   -0.00296   -0.02291   -0.01183
 53 Cu   -0.00982    0.00335   -0.00888
 54 Cu   -0.00806   -0.00223    0.00053
 55 Cu   -0.00318   -0.00187   -0.01075
 56 Cu   -0.02105    0.00475    0.02248
 57 Cu   -0.00309   -0.00074    0.01585
 58 Cu   -0.00324    0.03109    0.03197
 59 Cu   -0.02495    0.05068    0.01084
 60 Cu    0.01472   -0.00111    0.01560
 61 Cu    0.03056   -0.01420   -0.01307
 62 Cu   -0.01249    0.00617   -0.02130
 63 Cu    0.00322    0.00565   -0.02242
 64 Cu   -0.00920    0.01624   -0.02820
 65 Cu    0.00549    0.00771   -0.00781
 66 Cu    0.01251    0.00379   -0.00551
 67 Cu    0.00807    0.00794   -0.02157
 68 Cu   -0.02138    0.00518    0.01057
 69 Cu    0.00112   -0.00860    0.02113
 70 Cu    0.00112    0.01171    0.02909
 71 Cu   -0.04423   -0.00596    0.00027
 72 Cl    0.02097    0.02596   -0.02370
 73 Cl    0.04106   -0.04822    0.00584
 74 Cl    0.05014    0.00525   -0.01398
 75 Cl   -0.00120    0.00365   -0.00791
 76 Cl   -0.09389   -0.02920    0.05124
 77 Cl   -0.04188   -0.01523    0.01360
 78 Cl    0.02510   -0.01141   -0.04397
 79 Cl    0.02485   -0.00526    0.03911
 80 Cl   -0.01536   -0.01297   -0.04854
 81 Cl   -0.03037   -0.05275    0.01857

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    |   Cl             |  
 | Cl |        CCl       |  
 |    |  Cu        CuCu  |  
 |    |  Cl              |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu  CuCu  |  
 |    |                  |  
 |Cu  CuCu  Cu   CuCu    |  
 |  Cu|  CuCu  Cu    Cu  |  
 |    |                  |  
 |Cu  CuCu  Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu   CCu CuCuCuCu  |  
 |    |  Cu              |  
 |    |                  |  
 |CuCuCuCuCuCuCuCu Cu    |  
 |    |              Cl  |  
 |    |                  |  
 |Cul |  Cu  ClCu        |  
 |    |                  |  
 |    |     Cl           |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.083710    0.172350    9.905421    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.605549    1.897711   11.356752    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.218532    1.890491   11.342199    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.347718    0.193260    9.919384    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.266169    0.018899   12.560041    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.195110    1.873627   13.930896    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.572710    1.861954   13.934131    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.885488    0.033169   12.560975    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.890232    0.011365   15.212752    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589299    1.858698   16.548877    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201357    1.860027   16.541862    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.272084    0.008695   15.213535    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.282493    0.010773   17.834345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.213065    1.855361   19.162009    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.600976    1.850781   19.177028    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897438    0.004605   17.848760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.911953    0.005610   20.480873    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.612960    1.863131   21.831638    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.219695    1.854320   21.770179    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.289359    0.020234   20.443549    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.292965    0.010505   23.041038    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.204391    1.859772   24.316171    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.552904    1.935061   24.490599    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.910440    0.005299   23.092657    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.812057    3.667609    9.982432    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.587674    5.594362   11.232159    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203121    5.580112   11.343375    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.231424    3.638225    9.958151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.290298    3.753443   12.584814    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.197130    5.570623   13.917075    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.582971    5.586930   13.880848    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887049    3.744773   12.569482    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.884382    3.717191   15.199976    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587556    5.561188   16.528970    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202426    5.565060   16.531914    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277352    3.721539   15.215026    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.285279    3.707781   17.838850    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.209579    5.558581   19.167089    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.595273    5.558536   19.162303    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.900632    3.708615   17.835359    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.906233    3.709958   20.460700    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.590534    5.577605   21.768941    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.214887    5.551658   21.835390    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.299211    3.687670   20.446539    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.280621    3.683637   23.049520    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.220648    5.574793   24.602399    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.551410    5.570373   24.308667    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.897089    3.728615   23.060145    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.818954    1.897153   11.362967    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.622983    0.075528   10.057182    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.520143    0.016793   12.602979    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819548    1.875473   13.942006    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820355    1.866074   16.552436    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.508657    0.016650   15.218544    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.516194    0.009814   17.843541    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.826539    1.862700   19.175254    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.825355    1.839004   21.824744    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.529510   -0.006963   20.457204    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.525262   -0.017205   23.051296    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.871985    1.721052   24.510993    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.830620    5.573919   11.284536    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.357961    3.638685    9.911767    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.521276    3.727312   12.584682    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.814188    5.570223   13.913773    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821309    5.561918   16.545937    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.507583    3.719193   15.226733    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513030    3.713412   17.851096    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.834800    5.556273   19.166513    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.842662    5.527774   21.770838    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.522899    3.706875   20.475809    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.523176    3.700998   23.090841    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.891460    5.543281   24.312846    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.038563    0.405693   25.668491    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.916785    3.599821    8.050037    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.019427    6.586883   26.055514    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.801646   -1.378984    8.761689    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.597728    0.440588    8.121513    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.448599    4.535517   26.045808    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.652269    5.272538    8.814162    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.297571    1.875274   26.419973    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.404504    3.306867   25.639851    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.419350    1.963732    8.373235    ( 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 11:54:45 -5821.745361  -3.08
iter:   2 11:56:06 -5822.889759  -3.01  -2.63
iter:   3 11:57:19 -5821.488487  -3.52  -2.28
iter:   4 11:58:35 -5821.476984  -4.62  -3.24
iter:   5 11:59:49 -5821.475640c -5.19  -3.33
iter:   6 12:01:16 -5821.473364c -5.08  -3.44
iter:   7 12:02:39 -5821.472347c -5.78  -3.74
iter:   8 12:04:01 -5821.472715c -5.89  -3.86
iter:   9 12:05:21 -5821.472655c -5.97  -3.90
iter:  10 12:06:35 -5821.472384c -6.66  -4.17c
iter:  11 12:07:58 -5821.472328c -6.16  -4.30c
iter:  12 12:09:13 -5821.472256c -7.02  -4.31c
iter:  13 12:10:33 -5821.472393c -7.45c -4.56c

Converged after 13 iterations.

Dipole moment: (-96.110652, -37.874155, -0.027868) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +611.847609
Potential:     -659.583175
External:        +0.000000
XC:            -5772.522835
Entropy (-ST):   -0.683552
Local:           -0.872216
--------------------------
Free energy:   -5821.814169
Extrapolated:  -5821.472393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.38375    1.77651
  0   430      0.67375    0.60858
  0   431      0.78498    0.25147
  0   432      0.82623    0.17385

  1   429      0.21285    1.95546
  1   430      0.30883    1.88773
  1   431      0.37725    1.78910
  1   432      0.39473    1.75376


Fermi level: 0.59106

No gap

Forces in eV/Ang:
  0 Cu   -0.02068    0.02405    0.01179
  1 Cu   -0.00618   -0.01677    0.00876
  2 Cu   -0.00593    0.00628    0.01085
  3 Cu   -0.00229   -0.00622   -0.00394
  4 Cu    0.00409   -0.01152   -0.00670
  5 Cu    0.00760   -0.00295    0.00860
  6 Cu    0.00990    0.00778    0.00563
  7 Cu    0.01183   -0.00110   -0.00288
  8 Cu    0.00467    0.01015    0.00793
  9 Cu   -0.00189    0.01105   -0.01685
 10 Cu    0.00034    0.01125   -0.00057
 11 Cu    0.00321    0.00846   -0.01934
 12 Cu    0.00773    0.00388   -0.00653
 13 Cu   -0.00153    0.00176    0.00354
 14 Cu    0.00679    0.00770   -0.02342
 15 Cu    0.00408   -0.00320   -0.01194
 16 Cu   -0.00848   -0.01192   -0.01180
 17 Cu   -0.00417    0.00007   -0.01967
 18 Cu   -0.00796    0.01226   -0.01437
 19 Cu   -0.00214   -0.00079    0.00425
 20 Cu    0.00814    0.01909    0.02384
 21 Cu    0.01218   -0.03268   -0.01444
 22 Cu   -0.02010    0.01719    0.02340
 23 Cu    0.00108   -0.00594   -0.01169
 24 Cu    0.00489    0.00049    0.01059
 25 Cu    0.01786    0.00354    0.02335
 26 Cu   -0.00045    0.00434   -0.01193
 27 Cu   -0.00191    0.00333   -0.01026
 28 Cu    0.00326   -0.01002   -0.02873
 29 Cu    0.00421    0.00830    0.01983
 30 Cu    0.00664    0.00246    0.02873
 31 Cu   -0.00107   -0.00732    0.01980
 32 Cu    0.01505    0.00888    0.01628
 33 Cu   -0.00400   -0.00049   -0.00514
 34 Cu    0.00105   -0.00357    0.02170
 35 Cu    0.00044    0.01102   -0.01562
 36 Cu   -0.00946   -0.00487   -0.01876
 37 Cu    0.01295   -0.00594    0.00406
 38 Cu   -0.01474   -0.00743   -0.00970
 39 Cu   -0.00017    0.00535    0.01390
 40 Cu   -0.00155    0.01494   -0.00802
 41 Cu    0.00250   -0.01381    0.00593
 42 Cu    0.00400    0.00972    0.00133
 43 Cu   -0.02021    0.00274    0.01463
 44 Cu    0.02190   -0.00154    0.02844
 45 Cu   -0.00179   -0.01606   -0.01248
 46 Cu   -0.00827   -0.00357    0.01453
 47 Cu    0.01847   -0.02088    0.00352
 48 Cu   -0.00879   -0.03016    0.01591
 49 Cu    0.02821    0.00932   -0.01480
 50 Cu   -0.01667   -0.00528    0.00437
 51 Cu    0.01154    0.01458    0.01429
 52 Cu   -0.00267   -0.01025   -0.00815
 53 Cu    0.00233    0.00495    0.00353
 54 Cu   -0.00315   -0.00275    0.00142
 55 Cu   -0.00407   -0.00709   -0.00999
 56 Cu   -0.01027    0.01622    0.00825
 57 Cu   -0.00924    0.00986    0.00926
 58 Cu    0.01137    0.00240    0.01647
 59 Cu   -0.00256    0.01820   -0.01478
 60 Cu    0.00301    0.00970   -0.00606
 61 Cu    0.01880   -0.01343   -0.00640
 62 Cu   -0.00118    0.00360   -0.01638
 63 Cu    0.01177   -0.01006   -0.01319
 64 Cu   -0.00301    0.01585   -0.03475
 65 Cu   -0.00819    0.00784   -0.01330
 66 Cu    0.01463    0.00085   -0.00339
 67 Cu    0.00562    0.00185   -0.01253
 68 Cu   -0.00604    0.00914    0.01047
 69 Cu    0.00621   -0.00313    0.01556
 70 Cu   -0.01142    0.00883    0.01967
 71 Cu   -0.02314   -0.01059   -0.01681
 72 Cl    0.03867    0.00419    0.00984
 73 Cl    0.01468   -0.03264    0.02172
 74 Cl    0.02564    0.01620    0.00942
 75 Cl    0.01158   -0.02177   -0.01780
 76 Cl   -0.03558   -0.02660   -0.04949
 77 Cl   -0.03750    0.00457   -0.00864
 78 Cl   -0.01131    0.00368   -0.04266
 79 Cl    0.01416   -0.00315    0.01961
 80 Cl   -0.00527    0.01090    0.01728
 81 Cl   -0.02398   -0.04286   -0.03021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.079450    0.185243    9.912436    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.606971    1.895642   11.369248    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.220776    1.894450   11.353066    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.346551    0.196750    9.920255    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270154    0.017544   12.559754    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.198955    1.876343   13.934722    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.576201    1.867641   13.939057    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890767    0.033770   12.568955    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.891567    0.014730   15.215537    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588522    1.861326   16.548046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.200632    1.863384   16.542432    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.274475    0.010606   15.211523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.281112    0.012268   17.829587    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210663    1.857973   19.162990    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.598354    1.853612   19.173778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896015    0.006368   17.846712    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.908560    0.005628   20.478959    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.612262    1.862529   21.827333    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.218879    1.856999   21.768812    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.286224    0.021172   20.439135    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.297087    0.011212   23.038293    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.205595    1.854306   24.313499    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.548914    1.935532   24.493294    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.915236    0.006136   23.090147    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.824300    3.661546    9.997675    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.594519    5.593014   11.240913    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208688    5.587194   11.344988    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.241653    3.623706    9.942878    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.296255    3.757736   12.580776    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202372    5.576196   13.921023    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586487    5.590250   13.884423    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894072    3.749451   12.577428    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.887524    3.720745   15.202126    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587889    5.561035   16.525471    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201275    5.564329   16.535534    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276311    3.726264   15.212260    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.281822    3.709247   17.831135    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.207112    5.559266   19.169994    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.591209    5.560139   19.157371    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897751    3.709921   17.837634    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.903849    3.713165   20.460466    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.588435    5.576288   21.768493    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.215638    5.554546   21.837143    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.294734    3.689029   20.441949    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.285431    3.681969   23.048596    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.229644    5.571296   24.593800    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.556097    5.568649   24.307699    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.900902    3.725825   23.056765    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.822456    1.896712   11.372567    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.618179    0.088261   10.047714    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524379    0.019207   12.600636    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824384    1.878999   13.945048    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818494    1.864290   16.549283    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.508117    0.019284   15.216555    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511810    0.010871   17.842000    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.822941    1.863582   19.170250    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.824356    1.839697   21.824494    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.527055   -0.005971   20.457211    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.527937   -0.011616   23.054462    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.870799    1.729041   24.511878    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835231    5.575061   11.279757    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.374316    3.636898    9.918248    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.524783    3.732656   12.586164    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.817523    5.574316   13.908957    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818618    5.566718   16.539170    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.509325    3.722504   15.225781    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512032    3.715472   17.849154    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.832752    5.558185   19.159867    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.839105    5.528430   21.767549    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.521719    3.706606   20.476032    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.525308    3.701800   23.090836    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.893750    5.541549   24.305392    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.033407    0.407055   25.665933    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.927027    3.568615    8.067264    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.021654    6.588626   26.046523    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.807120   -1.408726    8.794200    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.561898    0.403339    8.107723    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.456980    4.533651   26.042705    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.654212    5.277945    8.810308    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.296158    1.874176   26.425649    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.400991    3.303988   25.642568    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.369978    1.931991    8.354039    ( 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 12:12:47 -5821.742395  -2.82
iter:   2 12:14:15 -5821.818601  -3.24  -2.65
iter:   3 12:15:37 -5821.583970c -3.72  -2.60
iter:   4 12:16:51 -5821.491137c -4.56  -2.82
iter:   5 12:18:06 -5821.487397c -5.00  -3.25
iter:   6 12:19:20 -5821.481777c -4.84  -3.32
iter:   7 12:20:40 -5821.481305c -5.69  -3.65
iter:   8 12:21:55 -5821.482017c -5.29  -3.73
iter:   9 12:23:09 -5821.481213c -6.10  -3.91
iter:  10 12:24:30 -5821.481581c -6.31  -4.06c
iter:  11 12:25:52 -5821.481010c -6.24  -4.14c
iter:  12 12:27:07 -5821.481123c -6.90  -4.36c
iter:  13 12:28:38 -5821.481061c -6.97  -4.24c
iter:  14 12:29:53 -5821.481055c -7.10  -4.50c
iter:  15 12:31:08 -5821.481069c -7.58c -4.67c

Converged after 15 iterations.

Dipole moment: (-97.463364, -40.284416, -0.029859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +612.035310
Potential:     -659.711861
External:        +0.000000
XC:            -5772.583464
Entropy (-ST):   -0.683028
Local:           -0.879540
--------------------------
Free energy:   -5821.822583
Extrapolated:  -5821.481069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.38460    1.77202
  0   430      0.67229    0.60886
  0   431      0.78268    0.25347
  0   432      0.82425    0.17480

  1   429      0.21167    1.95537
  1   430      0.30785    1.88729
  1   431      0.37669    1.78752
  1   432      0.39251    1.75556


Fermi level: 0.58966

No gap

Forces in eV/Ang:
  0 Cu   -0.03172    0.00617    0.01106
  1 Cu    0.00006   -0.00180   -0.01618
  2 Cu    0.00677   -0.00308   -0.01190
  3 Cu   -0.00794   -0.02446    0.01138
  4 Cu    0.00819   -0.00922    0.00592
  5 Cu    0.00812   -0.00292    0.00726
  6 Cu    0.00623   -0.00390   -0.00100
  7 Cu    0.00484    0.00574   -0.01006
  8 Cu    0.00590    0.00595    0.01075
  9 Cu   -0.00255    0.01366   -0.01206
 10 Cu    0.00259    0.00990    0.00694
 11 Cu   -0.00095    0.01088   -0.01733
 12 Cu    0.00660    0.00304    0.00438
 13 Cu   -0.00289   -0.00375   -0.00143
 14 Cu    0.00415    0.00088   -0.01421
 15 Cu    0.00142   -0.00341    0.00265
 16 Cu   -0.00642   -0.00868   -0.00861
 17 Cu   -0.00315    0.00340   -0.01257
 18 Cu   -0.00538   -0.00012   -0.01845
 19 Cu   -0.00108   -0.00164    0.01271
 20 Cu   -0.00330    0.02418    0.02940
 21 Cu    0.01374    0.00018    0.00025
 22 Cu   -0.00146    0.01513    0.01768
 23 Cu   -0.02418   -0.01007   -0.00898
 24 Cu   -0.00840    0.00392    0.01642
 25 Cu    0.00077    0.00121    0.00849
 26 Cu    0.00814   -0.00684   -0.01419
 27 Cu   -0.01403   -0.00822   -0.00851
 28 Cu   -0.00775   -0.01698   -0.02791
 29 Cu   -0.00395   -0.00139    0.00974
 30 Cu    0.00675   -0.00640    0.01706
 31 Cu   -0.00926   -0.00975    0.01931
 32 Cu    0.00916    0.00478    0.02253
 33 Cu   -0.00951    0.00982    0.01008
 34 Cu    0.00232    0.00742    0.01415
 35 Cu    0.00865    0.00503   -0.01294
 36 Cu   -0.00861   -0.00312    0.00158
 37 Cu    0.01507   -0.00425   -0.00303
 38 Cu   -0.00895   -0.00972    0.00405
 39 Cu    0.00454    0.00584    0.01069
 40 Cu   -0.00513    0.00949   -0.00652
 41 Cu    0.00597   -0.00622   -0.00239
 42 Cu   -0.00024    0.00266   -0.00537
 43 Cu   -0.01110    0.00116    0.01901
 44 Cu    0.00652    0.00617    0.01697
 45 Cu   -0.02196   -0.01197    0.00174
 46 Cu   -0.01012    0.00364    0.00949
 47 Cu    0.00486   -0.01575    0.01573
 48 Cu   -0.00424   -0.01554   -0.02074
 49 Cu    0.01735    0.00478   -0.05520
 50 Cu   -0.01396   -0.00242    0.00064
 51 Cu    0.00545    0.00781   -0.00143
 52 Cu   -0.00070    0.00432    0.00072
 53 Cu    0.00979    0.00267    0.01053
 54 Cu    0.00436   -0.00193    0.00930
 55 Cu    0.00152   -0.00844    0.00393
 56 Cu   -0.00058    0.01710   -0.00029
 57 Cu   -0.00692    0.01362    0.00940
 58 Cu    0.01772   -0.01623   -0.00385
 59 Cu    0.01432    0.01307   -0.00790
 60 Cu   -0.00529    0.01461   -0.03161
 61 Cu    0.01078   -0.01141   -0.00213
 62 Cu    0.00441    0.00244   -0.01415
 63 Cu    0.01067   -0.01398   -0.01030
 64 Cu    0.00549    0.00921   -0.01749
 65 Cu   -0.00728    0.00495   -0.00750
 66 Cu    0.01252   -0.00155    0.00417
 67 Cu   -0.00095    0.00066    0.00329
 68 Cu    0.01143    0.01318    0.00635
 69 Cu    0.00289    0.00552    0.00740
 70 Cu   -0.01103   -0.00741    0.01374
 71 Cu   -0.00392   -0.00740   -0.00561
 72 Cl    0.02784   -0.00021    0.00556
 73 Cl    0.01417   -0.01830   -0.00289
 74 Cl    0.02172    0.01203    0.01351
 75 Cl    0.01374   -0.01967   -0.03849
 76 Cl    0.00849   -0.02960    0.02668
 77 Cl   -0.05686    0.00371    0.00100
 78 Cl   -0.01386   -0.01006   -0.02061
 79 Cl    0.00817    0.00566    0.00158
 80 Cl    0.00890   -0.00868    0.00687
 81 Cl   -0.01787    0.01224    0.00849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.073741    0.188124    9.912316    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.605325    1.893516   11.368598    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.220115    1.894458   11.352311    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.344548    0.191604    9.918404    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270846    0.015725   12.558722    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200917    1.876562   13.934860    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.577927    1.868572   13.938472    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892121    0.034097   12.568709    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893321    0.015919   15.216732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589351    1.863042   16.545953    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201892    1.865194   16.543249    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275945    0.011780   15.207944    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.282694    0.012621   17.828225    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210129    1.858291   19.164228    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.598495    1.854482   19.172090    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896926    0.006101   17.846533    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.906627    0.004241   20.478601    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.611561    1.862471   21.826564    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.217545    1.857843   21.767893    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.284976    0.021386   20.439976    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.297593    0.014881   23.042463    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.208546    1.851093   24.312584    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.548411    1.934210   24.501437    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.914280    0.005385   23.090341    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.825939    3.661547    9.999735    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.596151    5.593156   11.244242    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209328    5.587837   11.341199    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.240940    3.620728    9.937955    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.296203    3.756580   12.575677    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203300    5.576826   13.921755    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.588200    5.590012   13.886758    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894210    3.749054   12.579399    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.890168    3.721643   15.204239    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588366    5.561166   16.525124    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202302    5.563923   16.538545    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277192    3.727516   15.209178    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280793    3.708831   17.828439    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.208437    5.558672   19.172570    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.589309    5.559341   19.156661    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.898379    3.710463   17.840373    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902415    3.715432   20.462114    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587750    5.575121   21.770129    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.215880    5.555874   21.840637    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.292128    3.689202   20.443284    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.288122    3.681284   23.052382    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.228300    5.569600   24.595522    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.553862    5.570028   24.308338    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.902080    3.723213   23.060456    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.821276    1.893180   11.371392    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.617121    0.089564   10.037835    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.522595    0.018420   12.597929    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.826002    1.880076   13.944429    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818802    1.863136   16.547777    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.509129    0.019734   15.216069    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511697    0.010449   17.843006    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.822401    1.862593   19.169544    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.823530    1.841969   21.826113    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.525610   -0.004626   20.460084    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.530912   -0.010578   23.058070    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.873733    1.737154   24.516029    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.834873    5.576855   11.274082    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.378698    3.634783    9.916331    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.525194    3.733933   12.582378    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819261    5.573666   13.905109    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819334    5.568954   16.534621    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.509829    3.723520   15.223630    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514286    3.715578   17.849087    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.832622    5.558730   19.158352    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.839077    5.529870   21.768592    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.521624    3.707138   20.478136    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.524437    3.700944   23.094168    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.891671    5.539606   24.303620    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.037893    0.409149   25.669165    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.929795    3.565100    8.069330    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.026660    6.588223   26.047541    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.806601   -1.412018    8.788037    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.553326    0.399104    8.106671    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.448861    4.535131   26.045951    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.655258    5.275211    8.801668    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.297922    1.875247   26.432620    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.398785    3.301972   25.646372    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.366709    1.927469    8.353664    ( 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 12:33:08 -5821.517244  -3.60
iter:   2 12:34:39 -5821.523528  -4.07  -3.07
iter:   3 12:36:02 -5821.500631c -4.67  -3.10
iter:   4 12:37:15 -5821.486772c -5.36  -3.25
iter:   5 12:38:28 -5821.485854c -5.17  -3.61
iter:   6 12:39:42 -5821.485542c -5.84  -3.87
iter:   7 12:40:57 -5821.485207c -6.62  -4.03c
iter:   8 12:42:10 -5821.485279c -6.62  -4.13c
iter:   9 12:43:29 -5821.485208c -6.49  -4.20c
iter:  10 12:44:51 -5821.485217c -6.76  -4.43c
iter:  11 12:46:05 -5821.485169c -7.32  -4.62c
iter:  12 12:47:37 -5821.485194c -7.84c -4.60c

Converged after 12 iterations.

Dipole moment: (-97.520935, -40.490978, -0.031559) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +611.782015
Potential:     -659.581728
External:        +0.000000
XC:            -5772.458354
Entropy (-ST):   -0.682789
Local:           -0.885733
--------------------------
Free energy:   -5821.826589
Extrapolated:  -5821.485194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.38292    1.77478
  0   430      0.67195    0.60899
  0   431      0.78345    0.25109
  0   432      0.82360    0.17533

  1   429      0.21155    1.95529
  1   430      0.30611    1.88880
  1   431      0.37697    1.78639
  1   432      0.39286    1.75412


Fermi level: 0.58935

No gap

Forces in eV/Ang:
  0 Cu   -0.03593   -0.00934    0.01349
  1 Cu    0.00612    0.00614   -0.01758
  2 Cu    0.01026   -0.00164   -0.00908
  3 Cu    0.00524   -0.02329    0.01371
  4 Cu    0.00392   -0.00107    0.00884
  5 Cu    0.00825   -0.00151    0.00198
  6 Cu    0.00502   -0.00359   -0.00398
  7 Cu    0.00277    0.00413   -0.00481
  8 Cu    0.00382    0.00224    0.00709
  9 Cu   -0.00332    0.00893   -0.00539
 10 Cu    0.00133    0.00394    0.00595
 11 Cu   -0.00101    0.00784   -0.00786
 12 Cu    0.00158    0.00382    0.00198
 13 Cu   -0.00209   -0.00133   -0.00606
 14 Cu   -0.00158   -0.00005   -0.00746
 15 Cu   -0.00260   -0.00029    0.00245
 16 Cu   -0.00391   -0.00409   -0.00737
 17 Cu   -0.00048    0.00631   -0.00346
 18 Cu   -0.00477   -0.00692   -0.00804
 19 Cu   -0.00007   -0.00006    0.01095
 20 Cu   -0.00572    0.01710    0.01324
 21 Cu    0.00708    0.00560    0.00004
 22 Cu    0.01943    0.01563   -0.00662
 23 Cu   -0.01624   -0.00128   -0.00971
 24 Cu   -0.01033    0.00765    0.01600
 25 Cu   -0.00146   -0.00284   -0.01482
 26 Cu    0.00482   -0.00878   -0.00060
 27 Cu   -0.00337    0.00346    0.00897
 28 Cu   -0.00690   -0.01106   -0.01963
 29 Cu   -0.00176   -0.00006    0.00072
 30 Cu    0.00470   -0.00709    0.00546
 31 Cu   -0.00527   -0.00805    0.01086
 32 Cu    0.00214    0.00305    0.01709
 33 Cu   -0.00921    0.01055    0.01071
 34 Cu    0.00187    0.01018    0.00187
 35 Cu    0.00792    0.00159   -0.00779
 36 Cu   -0.00475    0.00083    0.00529
 37 Cu    0.00777   -0.00042   -0.00700
 38 Cu   -0.00466   -0.00589    0.00592
 39 Cu    0.00170    0.00575    0.00114
 40 Cu   -0.00402    0.00196   -0.00415
 41 Cu    0.00393    0.00002   -0.00181
 42 Cu   -0.00014   -0.00421   -0.00685
 43 Cu   -0.00310   -0.00036    0.01045
 44 Cu   -0.00299    0.00470   -0.00309
 45 Cu   -0.02096   -0.00707    0.00810
 46 Cu    0.00361    0.00019    0.00984
 47 Cu   -0.00162   -0.00736    0.00476
 48 Cu   -0.00092   -0.01045   -0.01718
 49 Cu    0.02101    0.00396   -0.00282
 50 Cu   -0.00011    0.00179   -0.00279
 51 Cu    0.00068    0.00352   -0.01373
 52 Cu    0.00122    0.00967    0.00101
 53 Cu    0.00936    0.00043    0.00515
 54 Cu    0.00701    0.00163    0.00438
 55 Cu    0.00365   -0.00355    0.00642
 56 Cu    0.00172    0.00862   -0.00060
 57 Cu   -0.00199    0.00816    0.00363
 58 Cu    0.00718   -0.01437   -0.01307
 59 Cu    0.00676   -0.00005   -0.01243
 60 Cu   -0.00203    0.00956   -0.02646
 61 Cu    0.00271   -0.00831    0.00288
 62 Cu    0.00604   -0.00167   -0.00715
 63 Cu    0.00509   -0.00788   -0.01087
 64 Cu    0.00615    0.00256   -0.00503
 65 Cu   -0.00063    0.00497   -0.00269
 66 Cu    0.00647   -0.00002    0.00104
 67 Cu   -0.00125    0.00224    0.00622
 68 Cu    0.01305    0.00638    0.00397
 69 Cu    0.00031    0.00647    0.00079
 70 Cu   -0.00615   -0.00308   -0.00193
 71 Cu   -0.00370    0.00143    0.00417
 72 Cl    0.02966   -0.01736    0.00995
 73 Cl    0.00492   -0.03514   -0.00314
 74 Cl    0.00887    0.00591    0.00089
 75 Cl    0.02018   -0.01669    0.01320
 76 Cl   -0.01176   -0.01490   -0.03164
 77 Cl   -0.03671    0.00753   -0.00394
 78 Cl   -0.02818   -0.01511   -0.01991
 79 Cl   -0.00896    0.00236    0.02854
 80 Cl   -0.00635    0.00868    0.02494
 81 Cl   -0.02049   -0.00779   -0.00481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.068735    0.190651    9.912212    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.603882    1.891652   11.368028    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.219535    1.894466   11.351649    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.342792    0.187093    9.916782    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.271452    0.014129   12.557816    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202637    1.876754   13.934980    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.579439    1.869388   13.937960    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893308    0.034384   12.568493    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894860    0.016961   15.217780    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590078    1.864547   16.544118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202997    1.866781   16.543965    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277235    0.012810   15.204806    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.284080    0.012931   17.827031    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209662    1.858569   19.165314    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.598618    1.855245   19.170610    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897724    0.005867   17.846376    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.904932    0.003024   20.478288    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.610946    1.862419   21.825890    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.216375    1.858582   21.767087    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.283881    0.021575   20.440713    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.298037    0.018099   23.046119    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.211133    1.848276   24.311781    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.547970    1.933050   24.508577    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.913442    0.004727   23.090510    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.827376    3.661548   10.001542    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.597582    5.593281   11.247162    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209888    5.588400   11.337877    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.240315    3.618117    9.933638    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.296157    3.755567   12.571207    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204114    5.577378   13.922398    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.589702    5.589803   13.888805    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894332    3.748706   12.581128    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892487    3.722430   15.206093    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588785    5.561281   16.524819    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203204    5.563568   16.541186    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277964    3.728614   15.206475    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279890    3.708467   17.826076    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.209598    5.558150   19.174828    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587642    5.558641   19.156038    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.898930    3.710939   17.842774    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.901158    3.717420   20.463559    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587149    5.574099   21.771564    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.216091    5.557038   21.843701    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.289843    3.689353   20.444454    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.290481    3.680684   23.055702    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.227122    5.568113   24.597032    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.551902    5.571237   24.308898    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.903112    3.720923   23.063693    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820242    1.890083   11.370362    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.616193    0.090706   10.029172    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.521031    0.017730   12.595556    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.827421    1.881021   13.943886    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819072    1.862123   16.546456    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510016    0.020128   15.215642    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511598    0.010079   17.843888    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.821928    1.861726   19.168925    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.822806    1.843960   21.827533    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.524344   -0.003447   20.462603    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.533521   -0.009669   23.061233    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.876305    1.744267   24.519669    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.834558    5.578428   11.269106    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.382541    3.632928    9.914650    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.525555    3.735053   12.579059    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820785    5.573095   13.901735    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819961    5.570915   16.530632    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510271    3.724410   15.221743    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.516262    3.715671   17.849028    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.832508    5.559207   19.157023    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.839051    5.531133   21.769506    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.521541    3.707605   20.479980    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.523674    3.700193   23.097091    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.889847    5.537902   24.302066    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.041826    0.410985   25.671999    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.932221    3.562017    8.071142    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.031049    6.587870   26.048433    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.806146   -1.414905    8.782634    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.545809    0.395390    8.105748    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.441743    4.536429   26.048796    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.656175    5.272814    8.794094    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.299469    1.876185   26.438733    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.396850    3.300204   25.649707    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.363844    1.923504    8.353335    ( 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 12:49:55 -5821.524450  -3.72
iter:   2 12:51:21 -5821.624512  -3.89  -3.05
iter:   3 12:52:43 -5821.498099c -4.31  -2.80
iter:   4 12:53:59 -5821.487685c -5.57  -3.35
iter:   5 12:55:14 -5821.486969c -5.61  -3.65
iter:   6 12:56:30 -5821.486986c -5.74  -3.87
iter:   7 12:57:45 -5821.486579c -6.29  -4.07c
iter:   8 12:59:01 -5821.486689c -7.16  -4.22c
iter:   9 13:00:17 -5821.486742c -6.97  -4.28c
iter:  10 13:01:31 -5821.486633c -6.89  -4.16c
iter:  11 13:02:52 -5821.486680c -7.37  -4.47c
iter:  12 13:04:08 -5821.486645c -7.36  -4.64c
iter:  13 13:05:44 -5821.486636c -7.56c -4.76c

Converged after 13 iterations.

Dipole moment: (-97.564833, -40.669283, -0.035830) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +610.973024
Potential:     -658.923249
External:        +0.000000
XC:            -5772.307461
Entropy (-ST):   -0.682607
Local:           -0.887647
--------------------------
Free energy:   -5821.827940
Extrapolated:  -5821.486636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.38097    1.77694
  0   430      0.67107    0.60908
  0   431      0.78361    0.24886
  0   432      0.82236    0.17593

  1   429      0.21104    1.95513
  1   430      0.30396    1.89015
  1   431      0.37658    1.78549
  1   432      0.39264    1.75276


Fermi level: 0.58849

No gap

Forces in eV/Ang:
  0 Cu   -0.03577   -0.02570    0.01146
  1 Cu    0.00965    0.01099   -0.02066
  2 Cu    0.01142   -0.00156   -0.01189
  3 Cu    0.00898   -0.02632    0.01549
  4 Cu    0.00288    0.00083    0.00943
  5 Cu    0.00731    0.00012    0.00218
  6 Cu    0.00464   -0.00360   -0.00487
  7 Cu   -0.00227    0.00141   -0.00080
  8 Cu    0.00384   -0.00052    0.00493
  9 Cu   -0.00339    0.00551    0.00231
 10 Cu    0.00191   -0.00058    0.00811
 11 Cu   -0.00170    0.00505    0.00136
 12 Cu   -0.00246    0.00479    0.00416
 13 Cu   -0.00118   -0.00017   -0.00699
 14 Cu   -0.00583   -0.00127    0.00116
 15 Cu   -0.00462    0.00186    0.00772
 16 Cu   -0.00221   -0.00150   -0.00635
 17 Cu    0.00055    0.00690    0.00326
 18 Cu   -0.00371   -0.01343   -0.00138
 19 Cu    0.00207    0.00056    0.01090
 20 Cu   -0.00672    0.01314    0.00829
 21 Cu    0.00251    0.01047    0.00244
 22 Cu    0.03506    0.01670   -0.02004
 23 Cu   -0.01230    0.00474   -0.00584
 24 Cu   -0.01295    0.01205    0.01077
 25 Cu   -0.00685   -0.00515   -0.03384
 26 Cu    0.00245   -0.01066    0.00403
 27 Cu    0.00164    0.01470    0.01691
 28 Cu   -0.00721   -0.00310   -0.01349
 29 Cu   -0.00078   -0.00082   -0.00493
 30 Cu    0.00336   -0.00807   -0.00273
 31 Cu   -0.00285   -0.00505    0.00556
 32 Cu   -0.00275    0.00060    0.01359
 33 Cu   -0.00875    0.01068    0.01412
 34 Cu    0.00288    0.01185   -0.00490
 35 Cu    0.00783   -0.00181   -0.00326
 36 Cu   -0.00102    0.00366    0.01313
 37 Cu    0.00200    0.00341   -0.00698
 38 Cu   -0.00034   -0.00272    0.01153
 39 Cu    0.00082    0.00606   -0.00324
 40 Cu   -0.00293   -0.00401   -0.00245
 41 Cu    0.00308    0.00622   -0.00281
 42 Cu   -0.00121   -0.00998   -0.00717
 43 Cu    0.00433   -0.00113    0.00286
 44 Cu   -0.01224    0.00148   -0.00845
 45 Cu   -0.02223   -0.00379    0.01243
 46 Cu    0.00965    0.00018    0.01369
 47 Cu   -0.00801    0.00022    0.00345
 48 Cu    0.00198   -0.00692   -0.02230
 49 Cu    0.02448   -0.00221    0.02966
 50 Cu    0.01077    0.00036   -0.00606
 51 Cu   -0.00300    0.00085   -0.01892
 52 Cu    0.00283    0.01355    0.00344
 53 Cu    0.00940   -0.00088    0.00272
 54 Cu    0.00984    0.00440    0.00425
 55 Cu    0.00559   -0.00028    0.01137
 56 Cu    0.00370    0.00289    0.00033
 57 Cu    0.00113    0.00401   -0.00139
 58 Cu   -0.00156   -0.01210   -0.01501
 59 Cu    0.00352   -0.00840   -0.01308
 60 Cu    0.00129    0.00696   -0.03022
 61 Cu   -0.00291   -0.00418    0.00554
 62 Cu    0.00714   -0.00375   -0.00321
 63 Cu    0.00062   -0.00485   -0.00963
 64 Cu    0.00734   -0.00248    0.00736
 65 Cu    0.00483    0.00413    0.00239
 66 Cu    0.00149    0.00101    0.00228
 67 Cu   -0.00138    0.00406    0.01139
 68 Cu    0.01449    0.00223    0.00171
 69 Cu   -0.00257    0.00714   -0.00478
 70 Cu   -0.00057   -0.00008   -0.00991
 71 Cu    0.00040    0.00546    0.01557
 72 Cl    0.02058   -0.01813    0.00796
 73 Cl   -0.00452   -0.03502   -0.00539
 74 Cl    0.00686    0.00365   -0.00228
 75 Cl    0.02472   -0.01454    0.02931
 76 Cl   -0.00771   -0.01415   -0.05022
 77 Cl   -0.02588    0.00875   -0.01054
 78 Cl   -0.03170   -0.00824   -0.00450
 79 Cl   -0.01359   -0.00108    0.01643
 80 Cl   -0.00741    0.01316    0.02382
 81 Cl   -0.02228   -0.00328   -0.01166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.062373    0.193809    9.915689    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.605736    1.892125   11.369378    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.222386    1.895227   11.353611    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.343549    0.184151    9.919994    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.273769    0.013041   12.559652    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.205220    1.877736   13.937345    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.581471    1.870756   13.939133    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895318    0.035306   12.570550    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896047    0.018549   15.220200    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589198    1.867089   16.543345    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203119    1.868719   16.546006    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277713    0.014814   15.203289    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.283785    0.014161   17.825960    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208428    1.859294   19.164846    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.597331    1.856118   19.168434    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896829    0.006543   17.847000    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.903130    0.002392   20.476501    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.610566    1.863166   21.823333    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.215402    1.858012   21.764758    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.282912    0.021980   20.440523    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.298569    0.021275   23.047530    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.213087    1.847713   24.309861    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.550860    1.935980   24.508867    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911818    0.004641   23.088337    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.830265    3.660883   10.009272    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.599577    5.592679   11.247150    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213217    5.589657   11.337753    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.242746    3.612517    9.928652    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.297186    3.755861   12.566665    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.205363    5.579127   13.923803    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.591805    5.589680   13.890675    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896069    3.749615   12.585877    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893754    3.724092   15.210071    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587335    5.563204   16.525850    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203142    5.565180   16.543293    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278777    3.730527   15.204389    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277937    3.709307   17.824832    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.209878    5.558523   19.175340    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585691    5.558350   19.155264    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.898318    3.712459   17.844127    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.899587    3.718827   20.462905    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587012    5.574113   21.770421    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.216234    5.557173   21.843753    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.288181    3.689748   20.443778    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.291390    3.680867   23.054907    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.226094    5.565656   24.596412    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.552717    5.571061   24.307890    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.903563    3.719235   23.063785    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.821877    1.888738   11.370215    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.617332    0.096295   10.023234    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.522797    0.018516   12.594456    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.829042    1.882656   13.943103    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818511    1.863369   16.546260    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511265    0.021152   15.216543    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511269    0.010817   17.845038    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.821356    1.861467   19.168836    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.822828    1.845737   21.827197    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.523109   -0.001739   20.463385    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.535725   -0.010291   23.060525    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.878201    1.747034   24.519161    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.836184    5.580623   11.262062    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.388667    3.630109    9.917857    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.528184    3.737061   12.579042    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822585    5.573395   13.898752    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820085    5.573075   16.528410    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510891    3.726465   15.221995    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.516849    3.716483   17.849469    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.831426    5.560477   19.156004    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.840447    5.532663   21.768341    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.520930    3.708854   20.480260    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.523576    3.699594   23.096995    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.890757    5.537154   24.299620    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.043444    0.408020   25.669508    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.935921    3.544342    8.077052    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.034564    6.590940   26.045880    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.811404   -1.430993    8.795538    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.534008    0.378064    8.100622    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.436674    4.534975   26.048052    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.652558    5.275532    8.792400    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.298733    1.876317   26.442224    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.396293    3.301652   25.650507    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.338687    1.910434    8.347214    ( 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 13:07:48 -5821.513707  -3.59
iter:   2 13:09:01 -5821.497726  -4.36  -3.19
iter:   3 13:10:22 -5821.497470c -4.99  -3.31
iter:   4 13:11:36 -5821.491050c -5.57  -3.39
iter:   5 13:12:50 -5821.489552c -5.33  -3.62
iter:   6 13:14:27 -5821.489308c -5.87  -3.89
iter:   7 13:16:02 -5821.489175c -6.67  -4.06c
iter:   8 13:17:17 -5821.489387c -5.84  -4.13c
iter:   9 13:18:33 -5821.489312c -6.92  -4.31c
iter:  10 13:19:49 -5821.489241c -6.39  -4.36c
iter:  11 13:21:10 -5821.489209c -7.36  -4.52c
iter:  12 13:22:35 -5821.489169c -7.83c -4.73c

Converged after 12 iterations.

Dipole moment: (-98.010396, -41.654468, -0.037437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +610.678722
Potential:     -658.648208
External:        +0.000000
XC:            -5772.287783
Entropy (-ST):   -0.682422
Local:           -0.890689
--------------------------
Free energy:   -5821.830380
Extrapolated:  -5821.489169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.38118    1.77420
  0   430      0.66966    0.61010
  0   431      0.78215    0.24950
  0   432      0.82088    0.17645

  1   429      0.20941    1.95534
  1   430      0.30358    1.88933
  1   431      0.37580    1.78475
  1   432      0.39134    1.75304


Fermi level: 0.58733

No gap

Forces in eV/Ang:
  0 Cu    0.00123   -0.02230    0.00208
  1 Cu    0.00406    0.00269   -0.01811
  2 Cu    0.00287   -0.01072   -0.01207
  3 Cu    0.00747   -0.01986    0.00542
  4 Cu    0.00304    0.00198    0.00232
  5 Cu    0.00328    0.00046   -0.00127
  6 Cu    0.00359   -0.00241   -0.00810
  7 Cu   -0.00280   -0.00262   -0.00070
  8 Cu    0.00232   -0.00163   -0.00047
  9 Cu    0.00011   -0.00019    0.00582
 10 Cu    0.00270   -0.00525    0.00289
 11 Cu    0.00016    0.00187    0.00548
 12 Cu   -0.00422    0.00507    0.00552
 13 Cu    0.00085    0.00200   -0.00241
 14 Cu   -0.00446   -0.00070    0.00891
 15 Cu   -0.00262    0.00285    0.00616
 16 Cu    0.00139    0.00166   -0.00249
 17 Cu    0.00093    0.00515    0.00653
 18 Cu   -0.00088   -0.01061    0.00609
 19 Cu    0.00284    0.00233    0.01033
 20 Cu   -0.00411    0.00479    0.00417
 21 Cu    0.00281    0.00613    0.01078
 22 Cu    0.01844    0.00908    0.00654
 23 Cu   -0.00010    0.00765    0.00069
 24 Cu    0.00248    0.01117   -0.01902
 25 Cu   -0.00980   -0.00697   -0.01007
 26 Cu   -0.00151   -0.00782    0.00363
 27 Cu   -0.00142    0.01148    0.00275
 28 Cu   -0.00606    0.00337   -0.00506
 29 Cu    0.00183   -0.00112   -0.00806
 30 Cu   -0.00019   -0.00519   -0.01036
 31 Cu    0.00128   -0.00363    0.00216
 32 Cu   -0.00209   -0.00133    0.00523
 33 Cu   -0.00245    0.00679    0.00959
 34 Cu    0.00396    0.00946   -0.00946
 35 Cu    0.00536   -0.00467   -0.00111
 36 Cu    0.00368    0.00480    0.01339
 37 Cu   -0.00245    0.00511   -0.00561
 38 Cu    0.00249    0.00118    0.01320
 39 Cu    0.00101    0.00549   -0.00515
 40 Cu    0.00189   -0.00789    0.00103
 41 Cu    0.00185    0.00790    0.00297
 42 Cu   -0.00143   -0.00985   -0.00508
 43 Cu    0.00664   -0.00053   -0.00040
 44 Cu   -0.01452    0.00153   -0.00719
 45 Cu   -0.01464    0.00081    0.01334
 46 Cu    0.00334    0.00736    0.00517
 47 Cu   -0.00634    0.00715   -0.00213
 48 Cu    0.00665   -0.00448   -0.01797
 49 Cu   -0.00684   -0.00956    0.01382
 50 Cu    0.01128   -0.00212   -0.00816
 51 Cu   -0.00327   -0.00031   -0.01795
 52 Cu    0.00385    0.01203   -0.00014
 53 Cu    0.00794   -0.00048   -0.00219
 54 Cu    0.00911    0.00532    0.00033
 55 Cu    0.00291    0.00395    0.01222
 56 Cu   -0.00055   -0.00196   -0.00018
 57 Cu    0.00271   -0.00182   -0.00413
 58 Cu   -0.01265   -0.00642   -0.00825
 59 Cu    0.00744   -0.00578    0.00350
 60 Cu    0.00099    0.00272   -0.01672
 61 Cu   -0.01436    0.00311   -0.00824
 62 Cu    0.00292   -0.00511   -0.00402
 63 Cu   -0.00122   -0.00191   -0.00964
 64 Cu    0.00605   -0.00633    0.01145
 65 Cu    0.00695    0.00109    0.00156
 66 Cu   -0.00270    0.00322    0.00155
 67 Cu    0.00007    0.00390    0.01291
 68 Cu    0.00810   -0.00221    0.00319
 69 Cu   -0.00415    0.00326   -0.00574
 70 Cu    0.00177    0.00436   -0.01117
 71 Cu   -0.00625    0.00765    0.02833
 72 Cl    0.01639   -0.00099    0.00035
 73 Cl   -0.01870   -0.01192    0.03231
 74 Cl    0.00122   -0.00930   -0.01474
 75 Cl    0.00780   -0.01037   -0.01720
 76 Cl   -0.01465   -0.01870   -0.00242
 77 Cl   -0.01336    0.00347    0.00292
 78 Cl   -0.00543   -0.02104   -0.00257
 79 Cl    0.00729   -0.00263   -0.03306
 80 Cl   -0.00956    0.00692    0.01471
 81 Cl    0.00442    0.00877    0.01340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.059367    0.189174    9.915548    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.605754    1.892619   11.364439    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.222555    1.893637   11.350051    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.344330    0.178723    9.919923    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.273939    0.012853   12.560048    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.206344    1.877513   13.936650    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.582453    1.870070   13.937161    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894698    0.035060   12.569564    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897057    0.018346   15.220401    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589309    1.867587   16.543500    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.204023    1.868363   16.546653    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278038    0.015326   15.202887    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.283870    0.014771   17.826912    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208682    1.859333   19.164367    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.596837    1.855946   19.169310    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896749    0.006674   17.848102    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.902982    0.002011   20.476006    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.610539    1.864121   21.824552    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.214839    1.856138   21.765385    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.283371    0.022125   20.443374    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.297635    0.023320   23.050844    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.213907    1.848464   24.312266    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.555050    1.937450   24.511162    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.910494    0.005431   23.088638    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.828318    3.663443   10.006565    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.597830    5.591778   11.244176    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212378    5.587553   11.336847    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.240822    3.615488    9.929215    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.295678    3.755217   12.563915    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.205459    5.578522   13.922268    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.592304    5.588199   13.889792    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895352    3.748259   12.585959    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894009    3.723808   15.211634    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586773    5.564396   16.527927    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.204204    5.566600   16.542359    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.280223    3.729824   15.203221    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278278    3.709761   17.826884    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.210521    5.558906   19.174616    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585846    5.557868   19.157913    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.898924    3.713298   17.843966    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.899528    3.718088   20.463427    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587251    5.574922   21.772094    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.216013    5.555666   21.843450    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.288817    3.689534   20.445243    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.289520    3.681153   23.056057    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.222667    5.565340   24.599398    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.552584    5.572366   24.310154    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.902528    3.719371   23.065236    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.821595    1.887090   11.365368    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.617101    0.094487   10.023042    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.523641    0.017703   12.592486    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.828786    1.882568   13.939249    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819474    1.864995   16.546009    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513091    0.020878   15.215957    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.513206    0.011382   17.845402    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.822345    1.861391   19.171072    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.822737    1.846162   21.828296    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.523389   -0.001400   20.463684    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.534700   -0.011928   23.059972    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.878768    1.747540   24.520580    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835580    5.581163   11.257369    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.386027    3.629831    9.915203    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.528520    3.735966   12.576625    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822872    5.572274   13.895995    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821600    5.572517   16.528922    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512093    3.726713   15.221336    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.517582    3.716608   17.849595    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.831659    5.561079   19.158136    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.842376    5.532865   21.770049    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.520610    3.709591   20.480059    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.523211    3.699860   23.096891    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.890124    5.537910   24.303280    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.047089    0.406625   25.672252    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.932684    3.544933    8.077878    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.036335    6.591642   26.047242    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.812730   -1.431380    8.789969    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.532703    0.378660    8.099877    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.432812    4.535644   26.050416    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.650230    5.274651    8.789201    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.298149    1.876108   26.441590    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.394522    3.304262   25.655090    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.342547    1.911385    8.350022    ( 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 13:24:41 -5821.534758  -3.78
iter:   2 13:25:56 -5821.512559  -4.02  -3.01
iter:   3 13:27:30 -5821.493661c -4.98  -3.27
iter:   4 13:28:51 -5821.494583c -5.47  -3.58
iter:   5 13:30:05 -5821.491109c -5.73  -3.48
iter:   6 13:31:18 -5821.491146c -5.74  -3.86
iter:   7 13:32:36 -5821.490930c -6.70  -4.12c
iter:   8 13:33:50 -5821.490855c -6.66  -4.23c
iter:   9 13:35:05 -5821.490730c -6.82  -4.34c
iter:  10 13:36:19 -5821.490847c -6.95  -4.53c
iter:  11 13:37:33 -5821.490780c -7.44c -4.60c

Converged after 11 iterations.

Dipole moment: (-97.906118, -41.443711, -0.041984) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +610.707473
Potential:     -658.733034
External:        +0.000000
XC:            -5772.236282
Entropy (-ST):   -0.682349
Local:           -0.887762
--------------------------
Free energy:   -5821.831955
Extrapolated:  -5821.490780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.38120    1.77630
  0   430      0.67095    0.60919
  0   431      0.78421    0.24735
  0   432      0.82175    0.17677

  1   429      0.21053    1.95532
  1   430      0.30378    1.89024
  1   431      0.37709    1.78434
  1   432      0.39322    1.75128


Fermi level: 0.58840

No gap

Forces in eV/Ang:
  0 Cu    0.02066   -0.00772    0.00527
  1 Cu    0.00262   -0.00365    0.00259
  2 Cu   -0.00540   -0.00379   -0.00011
  3 Cu    0.00049   -0.00085   -0.00132
  4 Cu    0.00575    0.00344   -0.00584
  5 Cu   -0.00022    0.00057    0.00002
  6 Cu    0.00037    0.00080   -0.00440
  7 Cu   -0.00061    0.00055   -0.00184
  8 Cu   -0.00103   -0.00092   -0.00179
  9 Cu    0.00295   -0.00238    0.00739
 10 Cu    0.00108   -0.00374    0.00148
 11 Cu    0.00159   -0.00128    0.00548
 12 Cu   -0.00301    0.00424    0.00697
 13 Cu    0.00030    0.00337    0.00369
 14 Cu    0.00085    0.00195    0.00745
 15 Cu   -0.00008    0.00281    0.00282
 16 Cu    0.00353    0.00417    0.00418
 17 Cu   -0.00214    0.00154    0.00749
 18 Cu    0.00236    0.00202    0.00880
 19 Cu    0.00198    0.00328    0.00737
 20 Cu    0.00045   -0.00232   -0.00175
 21 Cu    0.01045    0.00744    0.00167
 22 Cu    0.00141    0.00813    0.00084
 23 Cu    0.00428    0.00408    0.00013
 24 Cu   -0.00466    0.00539    0.01463
 25 Cu   -0.00192   -0.00399    0.00774
 26 Cu    0.00001   -0.00274    0.01472
 27 Cu   -0.00202    0.00003   -0.00438
 28 Cu    0.00288    0.00167    0.00105
 29 Cu    0.00317    0.00088   -0.00143
 30 Cu   -0.00153    0.00179   -0.00334
 31 Cu    0.00338   -0.00536   -0.00526
 32 Cu    0.00099    0.00114   -0.00048
 33 Cu    0.00324    0.00125    0.00230
 34 Cu    0.00177    0.00419   -0.00265
 35 Cu    0.00149   -0.00101    0.00253
 36 Cu    0.00450    0.00334    0.00773
 37 Cu   -0.00539    0.00361   -0.00130
 38 Cu    0.00244    0.00430    0.00562
 39 Cu    0.00009    0.00349   -0.00051
 40 Cu    0.00461   -0.00533    0.00277
 41 Cu    0.00076    0.00321    0.00722
 42 Cu   -0.00127   -0.00179   -0.00029
 43 Cu    0.00288    0.00208    0.00306
 44 Cu   -0.00320    0.00061   -0.00161
 45 Cu   -0.00237   -0.00125    0.00180
 46 Cu   -0.00702    0.00729   -0.01100
 47 Cu   -0.00364    0.00736   -0.00699
 48 Cu    0.01036   -0.00086   -0.00795
 49 Cu   -0.01716   -0.00138   -0.00568
 50 Cu    0.00597   -0.00112   -0.00297
 51 Cu    0.00300    0.00101   -0.00297
 52 Cu    0.00202    0.00619    0.00019
 53 Cu    0.00429    0.00113   -0.00303
 54 Cu    0.00149    0.00431   -0.00099
 55 Cu   -0.00281    0.00618    0.00497
 56 Cu   -0.00433   -0.00228    0.00297
 57 Cu    0.00056   -0.00419   -0.00086
 58 Cu   -0.00754    0.00049   -0.00205
 59 Cu   -0.00110    0.00133   -0.00650
 60 Cu   -0.00004   -0.00099    0.00218
 61 Cu    0.00126   -0.00196    0.00430
 62 Cu    0.00107   -0.00516   -0.00560
 63 Cu    0.00081    0.00172    0.00063
 64 Cu    0.00191   -0.00383    0.00901
 65 Cu    0.00344    0.00092    0.00255
 66 Cu   -0.00524    0.00448    0.00301
 67 Cu    0.00077    0.00197    0.00698
 68 Cu   -0.00123   -0.00082    0.00584
 69 Cu   -0.00255   -0.00145   -0.00020
 70 Cu    0.00181    0.00453   -0.00514
 71 Cu    0.00049   -0.00724    0.00108
 72 Cl    0.00155    0.00567    0.00447
 73 Cl    0.00052   -0.03089   -0.03782
 74 Cl   -0.00271    0.00664    0.00863
 75 Cl   -0.01464   -0.02477   -0.02224
 76 Cl    0.00251   -0.01889   -0.00446
 77 Cl   -0.02093   -0.00484    0.01108
 78 Cl   -0.00848   -0.00837   -0.01472
 79 Cl    0.01423   -0.00430   -0.01593
 80 Cl   -0.00091   -0.00086   -0.00389
 81 Cl   -0.02249    0.00269    0.01463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.057380    0.185882    9.915167    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.607273    1.892386   11.361904    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.223307    1.891999   11.348386    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.345987    0.173423    9.921259    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.275984    0.012528   12.560719    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.208149    1.877779   13.937324    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584195    1.870261   13.935677    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895369    0.035190   12.568864    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.898094    0.018866   15.221210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589227    1.868723   16.544019    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.204765    1.868456   16.548350    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278598    0.016440   15.202677    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.283361    0.016317   17.827796    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208409    1.860188   19.164398    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.596106    1.856459   19.169510    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896320    0.007473   17.849416    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.902701    0.001884   20.475266    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.610187    1.865321   21.824525    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.214356    1.854782   21.765728    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.283669    0.022778   20.445694    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.297167    0.026071   23.052885    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.216631    1.849519   24.312606    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.559450    1.941291   24.512960    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.909548    0.006413   23.087882    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.828224    3.665813   10.008489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.597524    5.590468   11.243548    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213404    5.586332   11.337535    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.240023    3.615505    9.926119    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.295619    3.755135   12.559790    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.206416    5.578967   13.921636    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.593339    5.587292   13.889660    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896287    3.746957   12.587480    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894821    3.724439   15.214519    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586095    5.566308   16.530071    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205035    5.568879   16.542434    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.281635    3.730000   15.201798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278232    3.710935   17.828720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.210416    5.559767   19.174360    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585545    5.557931   19.159887    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.899050    3.715051   17.844271    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.899622    3.717491   20.463552    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587729    5.575942   21.773174    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.215694    5.554375   21.843592    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.288949    3.689915   20.445925    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.288042    3.681414   23.055478    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.219055    5.563602   24.603650    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.552120    5.573988   24.309671    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.901673    3.719752   23.065091    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.823718    1.885138   11.361653    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.616050    0.095028   10.020941    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.525720    0.017144   12.590524    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.829659    1.883315   13.936177    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820047    1.867495   16.546022    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.515277    0.021284   15.216013    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.514586    0.012684   17.846334    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.822458    1.862031   19.173413    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.821831    1.846962   21.829644    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.523127   -0.001017   20.464043    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.533599   -0.013592   23.058992    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.880294    1.748818   24.521388    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.836075    5.582240   11.251883    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.386620    3.627906    9.915598    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.530198    3.735313   12.574766    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823985    5.571768   13.893329    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822818    5.572587   16.529889    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513480    3.727919   15.221695    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.517669    3.717690   17.850621    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.831476    5.562358   19.160255    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.844225    5.533645   21.771400    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.519838    3.710485   20.480054    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.522878    3.700683   23.095926    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.889475    5.537079   24.304837    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.050794    0.406626   25.674548    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.931046    3.533630    8.077685    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.040393    6.592711   26.049158    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.811501   -1.439611    8.786872    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.528371    0.368203    8.096249    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.423701    4.536025   26.053474    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.645534    5.272408    8.783306    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.299862    1.875102   26.439239    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.392306    3.306017   25.659150    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.333064    1.908159    8.350509    ( 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 13:39:37 -5821.545721  -3.80
iter:   2 13:40:50 -5821.736414  -3.78  -3.05
iter:   3 13:42:03 -5821.495466c -4.24  -2.66
iter:   4 13:43:31 -5821.492744c -5.55  -3.59
iter:   5 13:44:50 -5821.492677c -5.87  -3.66
iter:   6 13:46:16 -5821.492315c -5.88  -3.80
iter:   7 13:47:31 -5821.492225c -6.72  -4.14c
iter:   8 13:48:46 -5821.492347c -6.57  -4.18c
iter:   9 13:50:01 -5821.492346c -6.76  -4.15c
iter:  10 13:51:43 -5821.492167c -7.44c -4.31c

Converged after 10 iterations.

Dipole moment: (-98.013814, -41.747268, -0.039472) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +610.152991
Potential:     -658.279768
External:        +0.000000
XC:            -5772.117973
Entropy (-ST):   -0.682370
Local:           -0.906232
--------------------------
Free energy:   -5821.833351
Extrapolated:  -5821.492167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.37920    1.77791
  0   430      0.66995    0.60841
  0   431      0.78361    0.24607
  0   432      0.82045    0.17694

  1   429      0.20911    1.95542
  1   430      0.30196    1.89090
  1   431      0.37649    1.78320
  1   432      0.39261    1.75003


Fermi level: 0.58721

No gap

Forces in eV/Ang:
  0 Cu    0.02154   -0.01498   -0.00406
  1 Cu   -0.00358   -0.00553    0.00748
  2 Cu   -0.01050   -0.00119    0.00551
  3 Cu   -0.00377    0.00879   -0.01580
  4 Cu    0.00097    0.00361   -0.00914
  5 Cu   -0.00374   -0.00157   -0.00659
  6 Cu   -0.00380    0.00291   -0.00108
  7 Cu    0.00028   -0.00208    0.00243
  8 Cu   -0.00483   -0.00218   -0.01082
  9 Cu    0.00441   -0.00577    0.00267
 10 Cu    0.00027   -0.00295   -0.00830
 11 Cu    0.00229   -0.00536    0.00226
 12 Cu   -0.00065    0.00020    0.00478
 13 Cu    0.00120    0.00112    0.00558
 14 Cu    0.00445    0.00215    0.00751
 15 Cu    0.00121    0.00123   -0.00362
 16 Cu    0.00443    0.00742    0.00756
 17 Cu   -0.00157   -0.00266    0.00957
 18 Cu    0.00204    0.01064    0.00860
 19 Cu    0.00066    0.00409   -0.00016
 20 Cu    0.00284   -0.01105   -0.00275
 21 Cu    0.00313    0.00011    0.00639
 22 Cu   -0.00341    0.00087   -0.00305
 23 Cu    0.01035    0.00400    0.01108
 24 Cu    0.00544    0.00196   -0.00658
 25 Cu    0.00150    0.00042    0.01171
 26 Cu   -0.00461    0.00136    0.00986
 27 Cu   -0.00001    0.00694   -0.00414
 28 Cu    0.00616   -0.00148    0.01548
 29 Cu    0.00288   -0.00086    0.00196
 30 Cu   -0.00324    0.00410    0.00008
 31 Cu    0.00168   -0.00327   -0.00740
 32 Cu    0.00080    0.00030   -0.01596
 33 Cu    0.00713   -0.00518   -0.00967
 34 Cu    0.00094   -0.00231   -0.00527
 35 Cu   -0.00088    0.00060    0.00329
 36 Cu    0.00563    0.00026   -0.00172
 37 Cu   -0.00542    0.00157    0.00018
 38 Cu    0.00176    0.00694    0.00012
 39 Cu   -0.00101   -0.00191   -0.00009
 40 Cu    0.00278   -0.00051    0.00116
 41 Cu   -0.00095    0.00094    0.00342
 42 Cu   -0.00110    0.00695   -0.00107
 43 Cu    0.00225    0.00251    0.00248
 44 Cu    0.00445    0.00059    0.00617
 45 Cu    0.00847    0.00274   -0.00229
 46 Cu   -0.00484    0.00182   -0.00414
 47 Cu    0.00164    0.00437   -0.00415
 48 Cu    0.00461    0.00354    0.00290
 49 Cu   -0.02152   -0.00784   -0.01988
 50 Cu    0.00045    0.00414    0.00507
 51 Cu    0.00439   -0.00101    0.00381
 52 Cu    0.00286   -0.00139   -0.00344
 53 Cu    0.00120   -0.00031   -0.01021
 54 Cu   -0.00205    0.00100   -0.00716
 55 Cu   -0.00323    0.00608   -0.00471
 56 Cu   -0.00481   -0.00596   -0.00007
 57 Cu    0.00192   -0.00651   -0.00181
 58 Cu   -0.00394    0.00542    0.01196
 59 Cu   -0.01359    0.00412   -0.00867
 60 Cu   -0.00216   -0.00700    0.01551
 61 Cu   -0.00931    0.00319   -0.01312
 62 Cu   -0.00322   -0.00722   -0.00167
 63 Cu    0.00096    0.00295    0.00843
 64 Cu    0.00037   -0.00251    0.00036
 65 Cu    0.00094   -0.00224   -0.00580
 66 Cu   -0.00386    0.00332   -0.00234
 67 Cu    0.00390   -0.00169   -0.00099
 68 Cu   -0.00994   -0.00212    0.00311
 69 Cu    0.00198   -0.00321    0.00017
 70 Cu   -0.00006    0.00424    0.00514
 71 Cu   -0.00545   -0.00426    0.00275
 72 Cl    0.00892    0.00749   -0.01250
 73 Cl   -0.00166   -0.02263    0.00646
 74 Cl   -0.01026    0.00047   -0.00174
 75 Cl   -0.01014   -0.01293   -0.00391
 76 Cl   -0.00242   -0.01286    0.01188
 77 Cl   -0.00569   -0.00099    0.00233
 78 Cl   -0.00341   -0.00946    0.00684
 79 Cl    0.00452   -0.00167   -0.00354
 80 Cl   -0.00262    0.00201   -0.01101
 81 Cl   -0.00226   -0.01346    0.02330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.058955    0.183656    9.916642    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.607319    1.891970   11.362743    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.222487    1.891668   11.349315    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.345807    0.173215    9.920172    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276498    0.013047   12.560120    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.208025    1.877776   13.937008    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584043    1.870614   13.935683    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895325    0.035095   12.569773    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897698    0.018737   15.220528    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589635    1.868336   16.544856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.204896    1.868057   16.547766    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278887    0.016140   15.203240    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.282966    0.016777   17.828648    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208451    1.860537   19.164619    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.596230    1.856791   19.170639    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896204    0.007876   17.849413    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.903122    0.002763   20.475716    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.609941    1.865376   21.825706    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.214518    1.855499   21.766405    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.283756    0.023375   20.446240    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.297339    0.025427   23.052629    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.217636    1.850155   24.312849    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.560167    1.942320   24.512283    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.910510    0.007186   23.088238    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.829108    3.666432   10.009346    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.597319    5.590081   11.244933    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213192    5.586268   11.339704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.240490    3.616110    9.925730    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.296064    3.755179   12.561074    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.206906    5.579064   13.921879    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.593073    5.587614   13.889673    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896612    3.746406   12.587648    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894881    3.724616   15.213640    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586616    5.566252   16.529768    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205303    5.569280   16.541555    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.281896    3.730068   15.202139    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278831    3.711308   17.829200    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.209650    5.560251   19.173819    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585652    5.558771   19.160605    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.898899    3.715288   17.844135    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.899933    3.717149   20.463492    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587722    5.576406   21.773538    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.215465    5.554686   21.842645    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.289290    3.690286   20.446204    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.287903    3.681559   23.055559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.218984    5.563723   24.602795    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.551660    5.574576   24.309090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.901596    3.720507   23.064090    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.824622    1.885305   11.361204    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.613951    0.094234   10.020170    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.526464    0.017655   12.590561    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.830155    1.883449   13.935738    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820483    1.868126   16.545577    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.515937    0.021416   15.214828    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.514717    0.013211   17.845410    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.822055    1.862957   19.173266    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.821269    1.846381   21.829409    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.523273   -0.001688   20.463322    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.532795   -0.013326   23.059119    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.879466    1.748988   24.520077    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835798    5.581891   11.252402    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.386108    3.628178    9.915262    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.530133    3.734433   12.574439    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.824160    5.572090   13.893594    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.823133    5.572192   16.530303    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513945    3.727944   15.221172    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.517043    3.718326   17.850312    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.831717    5.562480   19.160597    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.843569    5.533430   21.771691    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.519715    3.710382   20.479440    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.523006    3.701355   23.095253    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.889169    5.536708   24.305373    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.052308    0.406792   25.673193    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.930890    3.528274    8.078891    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.038559    6.593312   26.048633    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.811796   -1.443894    8.788114    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.526217    0.364034    8.095608    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.422380    4.535684   26.053144    ( 0.0000,  0.0000,  0.0000)
  78 Cl     6.645442    5.270798    8.783845    ( 0.0000,  0.0000,  0.0000)
  79 Cl     0.300616    1.874601   26.437928    ( 0.0000,  0.0000,  0.0000)
  80 Cl     5.392326    3.306374   25.658603    ( 0.0000,  0.0000,  0.0000)
  81 Cl     0.329808    1.906081    8.352140    ( 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 13:53:48 -5821.511342  -4.42
iter:   2 13:55:29 -5821.582137  -4.22  -3.23
iter:   3 13:56:45 -5821.493988c -4.69  -2.89
iter:   4 13:58:20 -5821.492873c -5.81  -3.99
iter:   5 13:59:42 -5821.492859c -6.10  -4.05c
iter:   6 14:00:55 -5821.492942c -6.69  -4.26c
iter:   7 14:02:25 -5821.492938c -7.19  -4.43c
iter:   8 14:03:39 -5821.492966c -7.37  -4.58c
iter:   9 14:04:54 -5821.492933c -7.65c -4.66c

Converged after 9 iterations.

Dipole moment: (-98.083612, -41.852390, -0.037902) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3367094.026518)

Kinetic:       +610.028800
Potential:     -658.148267
External:        +0.000000
XC:            -5772.149252
Entropy (-ST):   -0.682229
Local:           -0.883099
--------------------------
Free energy:   -5821.834047
Extrapolated:  -5821.492933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.37918    1.77779
  0   430      0.67006    0.60758
  0   431      0.78353    0.24607
  0   432      0.82051    0.17672

  1   429      0.20859    1.95561
  1   430      0.30215    1.89061
  1   431      0.37635    1.78332
  1   432      0.39256    1.74995


Fermi level: 0.58713

No gap

Forces in eV/Ang:
  0 Cu    0.00005   -0.01871   -0.00853
  1 Cu    0.00046   -0.00456   -0.01084
  2 Cu   -0.00065   -0.00155   -0.01096
  3 Cu   -0.00126   -0.00869   -0.00103
  4 Cu    0.00012   -0.00311   -0.00810
  5 Cu    0.00130   -0.00077    0.00147
  6 Cu    0.00145    0.00017    0.00428
  7 Cu    0.00296   -0.00299   -0.00490
  8 Cu    0.00211    0.00182   -0.00122
  9 Cu    0.00326   -0.00040   -0.00300
 10 Cu    0.00192    0.00142   -0.00601
 11 Cu    0.00107    0.00110    0.00223
 12 Cu   -0.00008    0.00046    0.00030
 13 Cu    0.00235   -0.00156    0.00044
 14 Cu    0.00178    0.00028    0.00014
 15 Cu    0.00282    0.00128   -0.00380
 16 Cu    0.00329    0.00342    0.00458
 17 Cu   -0.00027   -0.00087    0.00238
 18 Cu    0.00250    0.00342    0.00154
 19 Cu   -0.00198    0.00271   -0.00184
 20 Cu   -0.00306   -0.00317    0.00186
 21 Cu    0.00195    0.00419    0.00050
 22 Cu   -0.00309    0.00194   -0.00071
 23 Cu    0.00421   -0.00042    0.00884
 24 Cu   -0.00508    0.00447   -0.00379
 25 Cu    0.00165    0.00136    0.00027
 26 Cu   -0.00074    0.00002   -0.00496
 27 Cu    0.00057    0.00523   -0.00347
 28 Cu    0.00138   -0.00253   -0.00284
 29 Cu    0.00305   -0.00229    0.00253
 30 Cu    0.00210    0.00051    0.00105
 31 Cu    0.00276   -0.00116   -0.00546
 32 Cu    0.00444   -0.00104   -0.00248
 33 Cu    0.00481   -0.00027   -0.00265
 34 Cu    0.00176   -0.00024   -0.00176
 35 Cu    0.00051   -0.00011    0.00397
 36 Cu    0.00137    0.00044   -0.00275
 37 Cu    0.00054    0.00279   -0.00118
 38 Cu    0.00126    0.00412   -0.00182
 39 Cu    0.00122   -0.00056   -0.00315
 40 Cu    0.00112    0.00246   -0.00078
 41 Cu    0.00046    0.00346    0.00097
 42 Cu    0.00005    0.00536    0.00174
 43 Cu   -0.00141    0.00178    0.00150
 44 Cu    0.00234    0.00221    0.00567
 45 Cu    0.00017   -0.00220    0.00472
 46 Cu   -0.00066   -0.00033    0.00251
 47 Cu    0.00399    0.00329    0.00288
 48 Cu   -0.00212   -0.00181   -0.01120
 49 Cu   -0.00169   -0.00406   -0.01083
 50 Cu    0.00016    0.00050   -0.00387
 51 Cu    0.00177   -0.00107    0.00422
 52 Cu    0.00068   -0.00028   -0.00181
 53 Cu    0.00048    0.00231    0.00036
 54 Cu   -0.00077    0.00090   -0.00233
 55 Cu   -0.00137    0.00168   -0.00235
 56 Cu   -0.00440   -0.00159    0.00035
 57 Cu    0.00069   -0.00004    0.00076
 58 Cu    0.00007   -0.00109    0.00647
 59 Cu    0.00165    0.00327   -0.00115
 60 Cu    0.00038   -0.00299    0.00341
 61 Cu   -0.00333   -0.00448   -0.00299
 62 Cu    0.00089   -0.00234   -0.00389
 63 Cu    0.00020    0.00045    0.00150
 64 Cu   -0.00059    0.00165   -0.00042
 65 Cu   -0.00107   -0.00220   -0.00085
 66 Cu    0.00021    0.00150   -0.00335
 67 Cu    0.00040    0.00056   -0.00030
 68 Cu   -0.00521    0.00195    0.00295
 69 Cu    0.00258    0.00058    0.00168
 70 Cu   -0.00430    0.00269    0.00423
 71 Cu   -0.00625    0.00105    0.00573
 72 Cl   -0.00105    0.00002    0.00169
 73 Cl   -0.00062   -0.02529   -0.00050
 74 Cl    0.00220   -0.00118    0.00371
 75 Cl   -0.00635   -0.00809    0.00421
 76 Cl   -0.00240   -0.01519    0.00867
 77 Cl   -0.00300    0.00165    0.00300
 78 Cl   -0.00396   -0.00781    0.00770
 79 Cl   -0.00034   -0.00727   -0.00104
 80 Cl   -0.00499    0.00576    0.00247
 81 Cl   -0.00734   -0.00781    0.01459

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   335.119   335.116   0.4% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                   1565.835  1565.835   2.0% ||
Hamiltonian:                               535.391     0.912   0.0% |
 Atomic:                                    25.226    13.354   0.0% |
  XC Correction:                            11.872    11.872   0.0% |
 Calculate atomic Hamiltonians:            144.026   144.026   0.2% |
 Communicate:                                6.827     6.827   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.296     0.296   0.0% |
 XC 3D grid:                               358.103    43.154   0.1% |
  VdW-DF integral:                         314.949    10.331   0.0% |
   Convolution:                             16.176    16.176   0.0% |
   FFT:                                      7.920     7.920   0.0% |
   gather:                                 151.294   151.294   0.2% |
   hmm1:                                     5.237     5.237   0.0% |
   hmm2:                                    12.047    12.047   0.0% |
   iFFT:                                     8.742     8.742   0.0% |
   potential:                               98.226     1.365   0.0% |
    collect:                                15.852    15.852   0.0% |
    p1:                                     40.371    40.371   0.1% |
    p2:                                     18.426    18.426   0.0% |
    sum:                                    22.212    22.212   0.0% |
   splines:                                  4.975     4.975   0.0% |
LCAO initialization:                       425.645     0.508   0.0% |
 LCAO eigensolver:                          15.971     0.005   0.0% |
  Blacs Orbital Layouts:                     1.299     0.002   0.0% |
   General diagonalize:                      1.270     1.270   0.0% |
   Redistribute coefs:                       0.016     0.016   0.0% |
   Send coefs to domains:                    0.010     0.010   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                14.089     0.002   0.0% |
   Scalapack redistribute:                   0.038     0.038   0.0% |
   blocked summation:                       14.049    14.049   0.0% |
  Potential matrix:                          0.302     0.302   0.0% |
  SparseAtomicCorrection:                    0.039     0.039   0.0% |
  Sum over cells:                            0.217     0.217   0.0% |
 LCAO to grid:                             405.804   405.804   0.5% |
 Set positions (LCAO WFS):                   3.363     0.055   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.076     0.076   0.0% |
  ST tci:                                    0.497     0.497   0.0% |
  Scalapack redistribute:                    0.060     0.060   0.0% |
  blocked summation:                         2.466     2.466   0.0% |
  mktci:                                     0.205     0.205   0.0% |
PWDescriptor:                                0.856     0.856   0.0% |
Redistribute:                                0.178     0.178   0.0% |
SCF-cycle:                               75921.172  3041.774   3.8% |-|
 Davidson:                               57166.757 15318.188  19.3% |-------|
  Apply H:                                5098.159  4990.547   6.3% |--|
   HMM T:                                  107.612   107.612   0.1% |
  Subspace diag:                          9426.624     0.231   0.0% |
   calc_h_matrix:                         6648.969  1681.073   2.1% ||
    Apply H:                              4967.895  4858.497   6.1% |-|
     HMM T:                                109.398   109.398   0.1% |
   diagonalize:                            359.689   359.689   0.5% |
   rotate_psi:                            2417.735  2417.735   3.1% ||
  calc. matrices:                        20594.781 10854.074  13.7% |----|
   Apply H:                               9740.707  9533.233  12.0% |----|
    HMM T:                                 207.475   207.475   0.3% |
  diagonalize:                            2248.688  2248.688   2.8% ||
  rotate_psi:                             4480.318  4480.318   5.7% |-|
 Density:                                 6077.884     0.046   0.0% |
  Atomic density matrices:                  26.950    26.950   0.0% |
  Mix:                                    3131.693  3131.693   4.0% |-|
  Multipole moments:                         1.044     1.044   0.0% |
  Pseudo density:                         2918.151  2918.111   3.7% ||
   Symmetrize density:                       0.041     0.041   0.0% |
 Hamiltonian:                             9328.638    16.382   0.0% |
  Atomic:                                  432.976   216.945   0.3% |
   XC Correction:                          216.031   216.031   0.3% |
  Calculate atomic Hamiltonians:          2672.847  2672.847   3.4% ||
  Communicate:                             166.305   166.305   0.2% |
  Poisson:                                   5.749     5.749   0.0% |
  XC 3D grid:                             6034.379   844.060   1.1% |
   VdW-DF integral:                       5190.318   197.670   0.2% |
    Convolution:                           312.644   312.644   0.4% |
    FFT:                                   151.543   151.543   0.2% |
    gather:                               2302.108  2302.108   2.9% ||
    hmm1:                                   98.774    98.774   0.1% |
    hmm2:                                  228.120   228.120   0.3% |
    iFFT:                                  160.333   160.333   0.2% |
    potential:                            1739.115    23.552   0.0% |
     collect:                              272.668   272.668   0.3% |
     p1:                                   742.957   742.957   0.9% |
     p2:                                   324.710   324.710   0.4% |
     sum:                                  375.228   375.228   0.5% |
    splines:                                 0.011     0.011   0.0% |
 Orthonormalize:                           306.119     0.021   0.0% |
  calc_s_matrix:                            41.798    41.798   0.1% |
  inverse-cholesky:                         11.808    11.808   0.0% |
  projections:                             189.419   189.419   0.2% |
  rotate_psi_s:                             63.073    63.073   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     453.040   453.040   0.6% |
-------------------------------------------------------------------
Total:                                             79237.237 100.0%

Memory usage: 1.57 GiB
Date: Sat Oct 15 14:05:24 2022
