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

User:   thorkong@node027.cluster
Date:   Sun Oct  9 00:49:35 2022
Arch:   x86_64
Pid:    99536
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: 251.68 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        Cl       |  
 |    |                  |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu  CuCu  |  
 |    |                  |  
 |Cu  CuCu  CuCu CuCu    |  
 |  Cu|  CuCu  Cu  CuCu  |  
 |    |                  |  
 |Cu  CuCu  Cu     Cu    |  
 |  Cu|CuCuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu               |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |    | Cu    Cu         |  
 |  CuCuCuCuCu CuCuCu    |  
 |    |            CuCu  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    | Cl      Cl       |  
 |    |                  |  
 |Cu  | Cu               |  
 |    |Cl        Cl  Cl  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.909421    0.015483   10.061248    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.598697    1.904002   11.266617    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.184549    1.902560   11.275764    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277165    0.085004   10.039241    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.263496    0.006451   12.609932    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.199908    1.861631   13.916106    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.578023    1.855597   13.904158    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891959    0.003530   12.616396    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894368    0.007042   15.232657    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582716    1.848110   16.536455    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.206454    1.853006   16.539784    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.274402   -0.003320   15.224311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280511    0.001447   17.852533    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211485    1.852197   19.155588    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.592544    1.847067   19.167490    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.900923    0.000741   17.853549    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901317    0.000307   20.467356    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.588048    1.847104   21.809512    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.214814    1.830554   21.765523    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.286917    0.007804   20.487823    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.271087    0.034003   23.153462    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.196409    1.779017   24.402563    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.574094    1.911951   24.494014    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893468    0.033919   23.084779    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.907762    3.773361    9.989721    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.548709    5.547319   11.266546    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208257    5.517460   11.309046    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.238921    3.653673    9.860954    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.273333    3.709007   12.579248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.200447    5.550351   13.924137    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585035    5.558989   13.904915    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886985    3.720533   12.626019    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.890579    3.698044   15.234979    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589744    5.552430   16.534553    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201914    5.549617   16.537205    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.280474    3.707912   15.221492    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277821    3.696977   17.853302    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.207831    5.543256   19.158567    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.588547    5.548711   19.144551    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896395    3.697191   17.850622    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.901735    3.688665   20.474921    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592826    5.545283   21.712515    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.209218    5.547388   21.776282    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.281899    3.683753   20.469985    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.286309    3.669293   23.100547    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.192930    5.536307   24.332761    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.630834    5.563387   24.178972    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.918453    3.648119   23.115459    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.814750    1.882361   11.293000    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.470680   -0.015580   10.212321    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.508941    0.005277   12.678597    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819640    1.866927   13.922544    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.825098    1.853430   16.539074    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.514058    0.001715   15.246701    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.512991   -0.002188   17.856891    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.821661    1.842475   19.170790    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.828179    1.842546   21.813582    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.516310   -0.008349   20.487081    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.553665    0.004284   23.126284    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.865124    1.899079   24.533111    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.831465    5.517406   11.240464    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.529320    3.642958    9.900791    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513317    3.703887   12.583583    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.814571    5.542990   13.905548    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822403    5.548938   16.540655    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.509703    3.703285   15.224842    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.520021    3.702194   17.855336    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.827972    5.553790   19.168882    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.837964    5.544715   21.784147    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.523290    3.695276   20.488016    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.504325    3.648679   23.127134    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.823509    5.469388   24.357348    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.700281    4.197962   26.246543    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.164758    3.622009   26.277790    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.167290    1.496324   27.523448    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.567480   -0.118146   26.172642    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.714139   -0.181035   26.223320    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.395312    1.359303    8.151412    ( 0.0000,  0.0000,  0.0000)
  78 Cl     1.937540    1.931291    8.116949    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.387359    5.742975    8.172597    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.531289    5.666930    8.217829    ( 0.0000,  0.0000,  0.0000)
  81 Cl     6.942006    4.058693    6.875415    ( 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 00:58:14 -6706.780771
iter:   2 00:59:30 -11253.289522  +2.24  -0.61
iter:   3 01:00:51 -5698.619298  +2.22  -0.33
iter:   4 01:02:05 -5897.503665  +0.71  -1.08
iter:   5 01:03:20 -6060.236186  -0.40  -1.26
iter:   6 01:04:35 -5863.872833  -1.41  -0.99
iter:   7 01:05:50 -6124.071334  -1.49  -1.28
iter:   8 01:07:05 -5866.945276  -0.92  -0.97
iter:   9 01:08:20 -5862.319835  -1.03  -1.39
iter:  10 01:09:39 -5824.217590  -2.30  -1.29
iter:  11 01:10:55 -5820.802878  -2.46  -1.54
iter:  12 01:12:08 -5817.662092  -2.39  -1.56
iter:  13 01:13:23 -5839.761878  -1.60  -1.61
iter:  14 01:14:38 -5839.511862  -2.99  -1.53
iter:  15 01:16:00 -5834.615303  -2.37  -1.53
iter:  16 01:17:21 -5840.527340  -3.15  -1.52
iter:  17 01:18:47 -5815.756866  -2.11  -1.49
iter:  18 01:20:02 -5822.650712  -2.95  -1.69
iter:  19 01:21:18 -5817.405842  -2.81  -1.59
iter:  20 01:22:33 -5816.065599  -3.33  -1.66
iter:  21 01:23:54 -5816.915696  -2.94  -1.71
iter:  22 01:25:11 -5819.104906  -3.05  -1.66
iter:  23 01:26:27 -5817.435016  -2.46  -1.68
iter:  24 01:27:47 -5817.002862  -2.46  -1.79
iter:  25 01:29:10 -5822.894324  -2.53  -1.94
iter:  26 01:30:28 -5815.523949  -3.18  -1.77
iter:  27 01:31:46 -5815.956118  -3.20  -2.00
iter:  28 01:33:04 -5816.082633  -2.95  -2.10
iter:  29 01:34:21 -5815.360298  -3.80  -2.04
iter:  30 01:35:39 -5815.430281  -3.90  -2.11
iter:  31 01:36:57 -5814.669951  -3.67  -2.11
iter:  32 01:38:14 -5814.635871  -4.38  -2.22
iter:  33 01:39:50 -5814.620196c -4.57  -2.23
iter:  34 01:41:25 -5815.128555  -3.63  -2.25
iter:  35 01:42:43 -5815.357626  -3.36  -2.24
iter:  36 01:44:00 -5815.265825c -4.15  -2.09
iter:  37 01:45:16 -5814.675804  -3.56  -2.20
iter:  38 01:46:34 -5814.637103  -4.38  -2.49
iter:  39 01:47:52 -5814.617766c -4.61  -2.76
iter:  40 01:49:09 -5814.692367c -4.30  -2.85
iter:  41 01:50:26 -5814.656589c -5.46  -2.74
iter:  42 01:51:43 -5814.619398c -5.07  -2.86
iter:  43 01:53:03 -5814.618218c -5.89  -3.23
iter:  44 01:54:19 -5814.620408c -5.52  -3.25
iter:  45 01:55:36 -5814.615491c -6.03  -3.43
iter:  46 01:57:02 -5814.625497c -5.43  -3.60
iter:  47 01:58:28 -5814.617373c -5.30  -3.13
iter:  48 01:59:44 -5814.613888c -6.41  -3.52
iter:  49 02:01:15 -5814.612283c -6.48  -3.65
iter:  50 02:02:32 -5814.616205c -6.25  -3.65
iter:  51 02:03:55 -5814.615060c -6.59  -3.67
iter:  52 02:05:27 -5814.614175c -6.89  -3.77
iter:  53 02:06:44 -5814.613826c -7.26  -3.73
iter:  54 02:08:03 -5814.614383c -7.66c -3.73
iter:  55 02:09:23 -5814.615362c -7.20  -3.74
iter:  56 02:10:55 -5814.614183c -5.98  -3.77
iter:  57 02:12:24 -5814.613602c -6.40  -3.60
iter:  58 02:13:46 -5814.612921c -7.16  -4.01c
iter:  59 02:15:03 -5814.612928c -6.97  -4.08c
iter:  60 02:16:26 -5814.612656c -6.84  -3.98
iter:  61 02:17:41 -5814.612786c -8.26c -4.30c

Converged after 61 iterations.

Dipole moment: (-84.872680, 14.625877, -0.003327) |e|*Ang

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

Kinetic:       +546.226979
Potential:     -606.262105
External:        +0.000000
XC:            -5753.040607
Entropy (-ST):   -1.034647
Local:           -1.019730
--------------------------
Free energy:   -5815.130110
Extrapolated:  -5814.612786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429     -0.02441    1.40105
  0   430      0.11786    0.72112
  0   431      0.17832    0.47099
  0   432      0.21386    0.35514

  1   429     -0.18423    1.84083
  1   430     -0.16164    1.80443
  1   431     -0.15034    1.78357
  1   432     -0.06908    1.57048


Fermi level: 0.06057

No gap

Forces in eV/Ang:
  0 Cu   -0.24128   -0.08090   -1.00602
  1 Cu   -0.01140   -0.01912    0.03098
  2 Cu   -0.01112    0.00644    0.20551
  3 Cu   -0.03872   -0.20177   -1.08344
  4 Cu    0.02420    0.02104   -0.21756
  5 Cu   -0.00912    0.00855    0.08526
  6 Cu    0.02215   -0.00404    0.06804
  7 Cu    0.00384    0.02323   -0.20616
  8 Cu   -0.00014   -0.01425   -0.08281
  9 Cu    0.00395    0.00445    0.05390
 10 Cu    0.00696    0.00444    0.05355
 11 Cu    0.00455    0.01601   -0.05378
 12 Cu    0.00315   -0.00887   -0.04662
 13 Cu    0.00473   -0.00805    0.07302
 14 Cu   -0.01207   -0.00746    0.05967
 15 Cu   -0.00936    0.00323   -0.06692
 16 Cu   -0.01119    0.01005   -0.08243
 17 Cu    0.01351    0.00616    0.12329
 18 Cu    0.00617    0.00017    0.22176
 19 Cu   -0.02763   -0.00607   -0.07723
 20 Cu   -0.02520    0.07987   -0.17091
 21 Cu    0.20727    0.23053    0.85009
 22 Cu    0.06120   -0.26283    0.60034
 23 Cu    0.04754   -0.00013    0.02514
 24 Cu   -0.20944   -0.23271   -0.85034
 25 Cu    0.03806    0.03155   -0.05671
 26 Cu   -0.04691   -0.00015   -0.02703
 27 Cu    0.27899    0.11984   -0.72648
 28 Cu    0.01435   -0.02086   -0.17634
 29 Cu    0.01132   -0.00927    0.08744
 30 Cu   -0.03897   -0.00502    0.06772
 31 Cu   -0.00511   -0.00118   -0.21978
 32 Cu   -0.00358    0.00913   -0.06884
 33 Cu   -0.00643    0.00556    0.03500
 34 Cu    0.00907   -0.00303    0.07156
 35 Cu   -0.00706   -0.00543   -0.06061
 36 Cu    0.01135   -0.00034   -0.07013
 37 Cu    0.00066    0.01512    0.08606
 38 Cu    0.00771   -0.00318    0.04458
 39 Cu   -0.00728   -0.00396   -0.04897
 40 Cu    0.00994   -0.00714   -0.08321
 41 Cu    0.01132    0.01994    0.17635
 42 Cu   -0.00193   -0.02162    0.20581
 43 Cu    0.00725    0.00854   -0.06092
 44 Cu   -0.00136   -0.03668   -0.00480
 45 Cu    0.23361    0.07659    1.00008
 46 Cu   -0.23628   -0.14521    1.52662
 47 Cu    0.01053   -0.00557   -0.20461
 48 Cu    0.00287    0.03638    0.00157
 49 Cu    0.23755    0.15755   -1.52604
 50 Cu   -0.01074   -0.01925   -0.17274
 51 Cu   -0.00673   -0.00776    0.06237
 52 Cu   -0.01206   -0.00004    0.07198
 53 Cu   -0.00816    0.00366   -0.04125
 54 Cu    0.00659   -0.00527   -0.03217
 55 Cu    0.00700    0.00596    0.06288
 56 Cu   -0.01378    0.01950    0.17647
 57 Cu    0.04079    0.00506   -0.06615
 58 Cu   -0.03913   -0.03226    0.05456
 59 Cu   -0.28508   -0.12382    0.72339
 60 Cu    0.02510   -0.07925    0.17101
 61 Cu   -0.06096    0.25696   -0.60748
 62 Cu   -0.01175   -0.00608   -0.12338
 63 Cu    0.02914    0.00602    0.07761
 64 Cu   -0.00404    0.00913    0.04638
 65 Cu    0.01180    0.00830   -0.05925
 66 Cu   -0.00394   -0.00388   -0.05124
 67 Cu   -0.00492   -0.01543    0.05455
 68 Cu   -0.02293   -0.02066    0.21744
 69 Cu   -0.01985    0.00453   -0.06501
 70 Cu    0.00896    0.01780   -0.03337
 71 Cu    0.04640    0.19000    1.07812
 72 Cl    0.26929    0.35164   -1.50682
 73 Cl   -0.43359   -0.27644   -1.50090
 74 Cl   -0.06411   -0.01459   -0.40531
 75 Cl   -0.27916    0.12296   -1.37904
 76 Cl    0.47633   -0.14399   -1.40715
 77 Cl   -0.26830   -0.35833    1.50187
 78 Cl    0.42839    0.28595    1.49418
 79 Cl   -0.47474    0.14796    1.40440
 80 Cl    0.28170   -0.12718    1.37519
 81 Cl    0.06753    0.01603    0.40627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885293    0.007393    9.960646    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.597557    1.902090   11.269715    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.183437    1.903204   11.296315    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.273293    0.064827    9.930897    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.265916    0.008555   12.588176    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.198996    1.862486   13.924632    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.580238    1.855193   13.910962    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892343    0.005853   12.595780    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894354    0.005617   15.224376    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583111    1.848555   16.541845    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.207150    1.853450   16.545139    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.274857   -0.001719   15.218933    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280826    0.000560   17.847871    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211958    1.851392   19.162890    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591337    1.846321   19.173457    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.899987    0.001064   17.846857    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.900198    0.001312   20.459113    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589399    1.847720   21.821841    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.215431    1.830571   21.787699    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.284154    0.007197   20.480100    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.268567    0.041990   23.136371    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.217136    1.802070   24.487572    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.580214    1.885668   24.554048    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.898222    0.033906   23.087293    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.886818    3.750090    9.904687    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.552515    5.550474   11.260875    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203566    5.517445   11.306343    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.266820    3.665657    9.788306    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.274768    3.706921   12.561614    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201579    5.549424   13.932881    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581138    5.558487   13.911687    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886474    3.720415   12.604041    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.890221    3.698957   15.228095    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589101    5.552986   16.538053    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202821    5.549314   16.544361    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279768    3.707369   15.215431    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278956    3.696943   17.846289    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.207897    5.544768   19.167173    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.589318    5.548393   19.149009    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895667    3.696795   17.845725    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902729    3.687951   20.466600    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.593958    5.547277   21.730150    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.209025    5.545226   21.796863    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.282624    3.684607   20.463893    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.286173    3.665625   23.100067    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.216291    5.543966   24.432769    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.607206    5.548866   24.331634    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.919506    3.647562   23.094998    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815037    1.885999   11.293157    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.494435    0.000175   10.059717    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.507867    0.003352   12.661323    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818967    1.866151   13.928781    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823892    1.853426   16.546272    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513242    0.002081   15.242576    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.513650   -0.002715   17.853674    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.822361    1.843071   19.177078    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826801    1.844496   21.831229    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.520389   -0.007843   20.480466    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.549752    0.001058   23.131740    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.836616    1.886697   24.605450    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.833975    5.509481   11.257565    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.523224    3.668654    9.840043    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512142    3.703279   12.571245    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.817485    5.543592   13.913309    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821999    5.549851   16.545293    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510883    3.704115   15.218917    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519627    3.701806   17.850212    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.827480    5.552247   19.174337    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.835671    5.542649   21.805891    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.521305    3.695729   20.481515    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505221    3.650459   23.123797    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.828149    5.488388   24.465160    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.727210    4.233126   26.095861    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.121399    3.594365   26.127700    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.160879    1.494865   27.482917    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.539564   -0.105850   26.034738    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.761772   -0.195434   26.082605    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.368482    1.323470    8.301599    ( 0.0000,  0.0000,  0.0000)
  78 Cl     1.980379    1.959886    8.266367    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.339885    5.757771    8.313037    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.559459    5.654212    8.355348    ( 0.0000,  0.0000,  0.0000)
  81 Cl     6.948759    4.060296    6.916042    ( 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 02:19:56 -5903.217598  -1.17
iter:   2 02:21:22 -6115.085888  +0.50  -1.14
iter:   3 02:22:44 -6057.203992  +0.75  -0.95
iter:   4 02:24:04 -6233.467469  +0.00  -1.07
iter:   5 02:25:20 -5866.699851  -1.35  -0.90
iter:   6 02:26:36 -5902.465248  -1.99  -1.55
iter:   7 02:27:54 -5850.819755  -2.11  -1.35
iter:   8 02:29:11 -5834.456542  -1.37  -1.67
iter:   9 02:30:29 -5826.140804  -2.32  -1.72
iter:  10 02:31:44 -5828.202819  -2.84  -1.83
iter:  11 02:33:01 -5829.538492  -2.74  -1.80
iter:  12 02:34:18 -5826.256166  -2.62  -1.78
iter:  13 02:35:48 -5838.699355  -1.81  -1.90
iter:  14 02:37:04 -5826.554624  -2.37  -1.58
iter:  15 02:38:29 -5819.880938  -2.73  -1.76
iter:  16 02:40:07 -5819.009639  -2.73  -2.02
iter:  17 02:41:28 -5819.828908  -3.00  -2.21
iter:  18 02:42:44 -5820.296390  -4.29  -2.00
iter:  19 02:44:00 -5819.524053  -4.34  -1.96
iter:  20 02:45:25 -5818.165880  -3.34  -2.06
iter:  21 02:46:52 -5818.467543  -3.14  -2.28
iter:  22 02:48:20 -5817.589048  -3.40  -2.10
iter:  23 02:49:38 -5817.747886  -4.65  -2.42
iter:  24 02:50:56 -5817.518872c -3.29  -2.29
iter:  25 02:52:32 -5817.600701c -3.96  -2.67
iter:  26 02:53:49 -5817.513856c -4.13  -2.56
iter:  27 02:55:04 -5817.646991c -3.84  -2.69
iter:  28 02:56:19 -5817.472124c -3.94  -2.63
iter:  29 02:57:35 -5817.466772c -5.02  -2.90
iter:  30 02:58:52 -5817.479311c -5.00  -2.87
iter:  31 03:00:10 -5817.470189c -4.36  -2.84
iter:  32 03:01:37 -5817.443090c -4.84  -2.93
iter:  33 03:03:01 -5817.431661c -5.42  -3.10
iter:  34 03:04:16 -5817.429299c -5.37  -3.16
iter:  35 03:05:37 -5817.434124c -5.11  -3.22
iter:  36 03:06:52 -5817.456747c -5.32  -3.48
iter:  37 03:08:07 -5817.434526c -5.18  -3.06
iter:  38 03:09:22 -5817.433632c -5.71  -3.54
iter:  39 03:10:37 -5817.433349c -6.16  -3.62
iter:  40 03:12:11 -5817.437571c -5.89  -3.75
iter:  41 03:13:36 -5817.435744c -6.80  -3.65
iter:  42 03:14:53 -5817.435856c -6.89  -3.89
iter:  43 03:16:13 -5817.434737c -6.94  -4.00c
iter:  44 03:17:31 -5817.434780c -8.05c -4.04c

Converged after 44 iterations.

Dipole moment: (-84.731313, 14.417638, 0.000052) |e|*Ang

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

Kinetic:       +551.314783
Potential:     -610.673479
External:        +0.000000
XC:            -5756.560618
Entropy (-ST):   -0.915381
Local:           -1.057776
--------------------------
Free energy:   -5817.892471
Extrapolated:  -5817.434780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.06410    1.57102
  0   430      0.30047    0.51250
  0   431      0.35615    0.32975
  0   432      0.38367    0.26075

  1   429     -0.08216    1.88103
  1   430     -0.03889    1.82234
  1   431     -0.02281    1.79453
  1   432      0.02633    1.68469


Fermi level: 0.19391

No gap

Forces in eV/Ang:
  0 Cu   -0.09857   -0.04773   -0.52242
  1 Cu   -0.06477   -0.09955   -0.02515
  2 Cu    0.03615   -0.09733   -0.00360
  3 Cu   -0.05330   -0.15591   -0.56031
  4 Cu    0.00888    0.02164   -0.23889
  5 Cu   -0.00116   -0.00441    0.02018
  6 Cu    0.01152   -0.00354   -0.00958
  7 Cu    0.00533    0.00132   -0.22975
  8 Cu   -0.00131   -0.01058   -0.06114
  9 Cu    0.00349    0.00043    0.00604
 10 Cu    0.00040    0.00252    0.01210
 11 Cu    0.00240    0.01818   -0.04439
 12 Cu    0.00066   -0.00737   -0.01686
 13 Cu    0.00433   -0.00738    0.05127
 14 Cu   -0.00686   -0.00567    0.02996
 15 Cu   -0.00115    0.00358   -0.03492
 16 Cu    0.00361    0.00148    0.00315
 17 Cu    0.01133    0.00401    0.07826
 18 Cu    0.01032   -0.03244    0.17542
 19 Cu   -0.01550   -0.01592   -0.01637
 20 Cu    0.03835   -0.03469   -0.07496
 21 Cu    0.05223    0.18206    0.43000
 22 Cu   -0.04964   -0.23281    0.35874
 23 Cu    0.01368   -0.11697    0.14667
 24 Cu   -0.04701   -0.17881   -0.41519
 25 Cu    0.06526    0.02130   -0.07433
 26 Cu   -0.01504    0.11635   -0.16539
 27 Cu   -0.00413    0.15248   -0.49370
 28 Cu    0.02141   -0.02226   -0.12525
 29 Cu   -0.00457   -0.00052   -0.00974
 30 Cu   -0.00870   -0.00076   -0.03367
 31 Cu   -0.01101    0.02799   -0.17742
 32 Cu   -0.00433    0.00793   -0.05330
 33 Cu   -0.00113    0.00202   -0.00249
 34 Cu    0.00034   -0.00360    0.02652
 35 Cu   -0.00269   -0.01077   -0.04236
 36 Cu    0.00401    0.00217   -0.03161
 37 Cu    0.00200    0.01281    0.06025
 38 Cu    0.00319   -0.00330    0.03628
 39 Cu   -0.00147   -0.00143   -0.02174
 40 Cu    0.00358    0.00567   -0.03167
 41 Cu    0.00737    0.03131    0.37911
 42 Cu   -0.00672   -0.00121    0.22616
 43 Cu    0.00585    0.01803    0.00635
 44 Cu   -0.00504    0.00513    0.11470
 45 Cu    0.09948    0.04895    0.53474
 46 Cu    0.00172    0.04823    0.64395
 47 Cu   -0.04136    0.09749   -0.03048
 48 Cu    0.01435   -0.00632   -0.13256
 49 Cu   -0.00927   -0.05129   -0.62650
 50 Cu   -0.00610   -0.02845   -0.38005
 51 Cu   -0.00336   -0.01779   -0.01441
 52 Cu   -0.00440   -0.00282    0.01969
 53 Cu   -0.00454    0.00349   -0.03981
 54 Cu    0.00044   -0.00134   -0.00702
 55 Cu    0.00280    0.01132    0.04030
 56 Cu   -0.01968    0.02360    0.12397
 57 Cu    0.01282    0.00111    0.02679
 58 Cu   -0.06352   -0.02650    0.05436
 59 Cu   -0.00880   -0.15675    0.50347
 60 Cu   -0.03934    0.04009    0.03917
 61 Cu    0.04737    0.22357   -0.35694
 62 Cu   -0.00953   -0.00110   -0.08225
 63 Cu    0.01593    0.01627    0.00468
 64 Cu   -0.00002    0.00820    0.00472
 65 Cu    0.00777    0.00584   -0.03349
 66 Cu   -0.00284    0.00002   -0.01561
 67 Cu   -0.00200   -0.01842    0.03918
 68 Cu   -0.00536   -0.02178    0.23297
 69 Cu   -0.01298    0.00334    0.00251
 70 Cu    0.05961    0.09568   -0.00132
 71 Cu    0.05836    0.15395    0.57557
 72 Cl    0.10034    0.28958   -0.94995
 73 Cl   -0.40577   -0.23896   -0.98585
 74 Cl   -0.04373    0.09725   -0.45761
 75 Cl   -0.16047    0.10098   -1.04480
 76 Cl    0.34391   -0.28725   -1.14138
 77 Cl   -0.09408   -0.28513    0.94853
 78 Cl    0.40304    0.25415    1.01859
 79 Cl   -0.35097    0.29504    1.16515
 80 Cl    0.16303   -0.11478    1.06881
 81 Cl    0.04987   -0.09384    0.48955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854876   -0.002804    9.833827    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.596120    1.899680   11.273620    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.182036    1.904015   11.322221    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.268411    0.039392    9.794319    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.268966    0.011207   12.560751    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.197847    1.863564   13.935381    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.583031    1.854684   13.919540    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892827    0.008782   12.569790    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894336    0.003820   15.213937    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583610    1.849117   16.548639    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.208028    1.854009   16.551890    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275432    0.000300   15.212153    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.281224   -0.000558   17.841994    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212553    1.850377   19.172096    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589816    1.845380   19.180978    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.898806    0.001471   17.838420    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898787    0.002580   20.448721    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591102    1.848497   21.837384    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.216208    1.830593   21.815653    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.280671    0.006431   20.470365    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.265391    0.052058   23.114825    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.243264    1.831131   24.594734    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.587928    1.852536   24.629727    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.904215    0.033890   23.090461    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.860415    3.720754    9.797493    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.557314    5.554451   11.253726    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197653    5.517426   11.302935    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.301990    3.680765    9.696726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276576    3.704292   12.539385    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203006    5.548256   13.943904    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.576225    5.557854   13.920223    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885830    3.720265   12.576336    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.889769    3.700108   15.219417    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588291    5.553688   16.542466    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203965    5.548933   16.553382    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278878    3.706684   15.207791    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280387    3.696900   17.837448    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.207979    5.546673   19.178021    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.590291    5.547992   19.154630    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894748    3.696295   17.839553    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.903982    3.687052   20.456111    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.595385    5.549792   21.752381    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208781    5.542500   21.822807    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.283538    3.685684   20.456213    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.286002    3.661002   23.099463    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.245740    5.553621   24.558839    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.577420    5.530560   24.524080    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.920834    3.646860   23.069205    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815399    1.890585   11.293354    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.524380    0.020035    9.867344    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.506513    0.000924   12.639548    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818118    1.865172   13.936642    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822371    1.853421   16.555347    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512212    0.002542   15.237377    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.514481   -0.003379   17.849618    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.823243    1.843822   19.185004    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.825064    1.846953   21.853475    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.525530   -0.007205   20.472126    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.544819   -0.003008   23.138617    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.800679    1.871088   24.696640    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.837140    5.499491   11.279122    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.515540    3.701047    9.763465    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510661    3.702512   12.555691    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821157    5.544350   13.923093    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821490    5.551002   16.551139    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512371    3.705161   15.211448    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519131    3.701316   17.843753    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.826859    5.550303   19.181215    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.832781    5.540044   21.833303    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.518802    3.696300   20.473321    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.506351    3.652704   23.119590    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.833998    5.512339   24.601069    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.761156    4.277453   25.905910    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.066742    3.559517   25.938496    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.152796    1.493025   27.431823    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.504372   -0.090350   25.860897    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.821818   -0.213586   25.905219    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.334660    1.278298    8.490925    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.034383    1.995934    8.454724    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.280040    5.776422    8.490076    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.594971    5.638181    8.528706    ( 0.0000,  0.0000,  0.0000)
  81 Cl     6.957272    4.062318    6.967257    ( 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 03:19:33 -5936.679113  -0.98
iter:   2 03:20:49 -6284.962839  +0.84  -1.12
iter:   3 03:22:05 -6374.089075  +1.14  -0.85
iter:   4 03:23:21 -6084.679114  -0.18  -0.83
iter:   5 03:24:54 -5925.991073  -0.77  -1.04
iter:   6 03:26:11 -5884.235149  -0.99  -1.30
iter:   7 03:27:32 -5924.005795  -2.19  -1.41
iter:   8 03:28:49 -5888.399497  -1.04  -1.27
iter:   9 03:30:05 -5852.564503  -1.32  -1.43
iter:  10 03:31:20 -5834.611519  -1.53  -1.60
iter:  11 03:32:37 -5826.866329  -1.98  -1.77
iter:  12 03:33:53 -5848.805294  -1.89  -1.81
iter:  13 03:35:10 -5824.295376  -2.18  -1.55
iter:  14 03:36:26 -5821.294198  -1.84  -1.87
iter:  15 03:37:45 -5820.606713  -3.12  -1.99
iter:  16 03:39:04 -5820.923877  -2.86  -2.03
iter:  17 03:40:19 -5819.944114  -3.89  -2.03
iter:  18 03:41:35 -5819.380512  -3.29  -2.12
iter:  19 03:42:51 -5818.568838  -2.83  -2.21
iter:  20 03:44:08 -5818.692148  -3.59  -2.47
iter:  21 03:45:30 -5819.714581  -3.12  -2.40
iter:  22 03:46:46 -5818.389601  -3.35  -2.09
iter:  23 03:48:03 -5818.390179  -4.38  -2.62
iter:  24 03:49:19 -5818.400490c -3.96  -2.59
iter:  25 03:50:35 -5818.444347c -3.93  -2.62
iter:  26 03:51:55 -5818.360937c -4.07  -2.60
iter:  27 03:53:11 -5818.339650c -4.56  -2.76
iter:  28 03:54:28 -5818.339186c -4.40  -2.85
iter:  29 03:55:45 -5818.302980c -4.34  -2.94
iter:  30 03:57:07 -5818.304209c -5.79  -3.16
iter:  31 03:58:21 -5818.302403c -4.53  -3.27
iter:  32 03:59:37 -5818.304116c -5.01  -3.39
iter:  33 04:00:53 -5818.308978c -5.85  -3.55
iter:  34 04:02:08 -5818.308900c -6.34  -3.43
iter:  35 04:03:23 -5818.315682c -5.46  -3.45
iter:  36 04:04:38 -5818.311613c -6.70  -3.27
iter:  37 04:05:55 -5818.309192c -5.74  -3.36
iter:  38 04:07:17 -5818.306714c -6.19  -3.51
iter:  39 04:08:47 -5818.306547c -5.35  -3.78
iter:  40 04:10:10 -5818.305727c -6.56  -3.80
iter:  41 04:11:27 -5818.305168c -6.64  -3.98
iter:  42 04:13:06 -5818.304949c -7.42c -4.20c

Converged after 42 iterations.

Dipole moment: (-84.434440, 14.075611, -0.005740) |e|*Ang

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

Kinetic:       +591.586912
Potential:     -643.608088
External:        +0.000000
XC:            -5764.848342
Entropy (-ST):   -0.779506
Local:           -1.045678
--------------------------
Free energy:   -5818.694701
Extrapolated:  -5818.304949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.26437    1.63244
  0   430      0.55202    0.40023
  0   431      0.60475    0.25733
  0   432      0.62882    0.20801

  1   429      0.07717    1.93306
  1   430      0.12287    1.89628
  1   431      0.19664    1.79473
  1   432      0.25737    1.65299


Fermi level: 0.41347

No gap

Forces in eV/Ang:
  0 Cu    0.10996   -0.01425    0.17460
  1 Cu   -0.11896   -0.16578   -0.00992
  2 Cu    0.08978   -0.17411   -0.17698
  3 Cu   -0.16027    0.04407    0.29585
  4 Cu   -0.01428    0.02191   -0.19984
  5 Cu    0.00869   -0.01984   -0.05989
  6 Cu    0.00039   -0.00159   -0.10826
  7 Cu    0.00668   -0.02898   -0.21004
  8 Cu   -0.00359   -0.00749   -0.01097
  9 Cu    0.00096   -0.00483   -0.03843
 10 Cu   -0.00601   -0.00033   -0.02425
 11 Cu   -0.00022    0.02036   -0.00673
 12 Cu   -0.00241   -0.00651    0.03201
 13 Cu    0.00311   -0.00669    0.00860
 14 Cu   -0.00195   -0.00260   -0.01950
 15 Cu    0.00890    0.00439    0.01689
 16 Cu    0.01895   -0.01177    0.12289
 17 Cu    0.00857   -0.00348    0.02887
 18 Cu    0.02044   -0.07148    0.10022
 19 Cu    0.00474   -0.02939    0.07774
 20 Cu    0.08909   -0.12713    0.04943
 21 Cu   -0.30379   -0.08123   -0.34144
 22 Cu   -0.24789   -0.11515   -0.00441
 23 Cu    0.00382   -0.18415    0.21360
 24 Cu    0.30507    0.08538    0.34919
 25 Cu    0.09801    0.00200   -0.00569
 26 Cu   -0.00081    0.18485   -0.21661
 27 Cu   -0.45513    0.14628   -0.17866
 28 Cu    0.03306   -0.02974   -0.05504
 29 Cu   -0.01825    0.01245   -0.13097
 30 Cu    0.02522    0.00314   -0.15744
 31 Cu   -0.02009    0.07180   -0.10075
 32 Cu   -0.00389    0.00685   -0.01073
 33 Cu    0.00650   -0.00348   -0.03641
 34 Cu   -0.00936   -0.00373   -0.01686
 35 Cu    0.00114   -0.01756   -0.00182
 36 Cu   -0.00513    0.00720    0.02773
 37 Cu    0.00340    0.00872    0.00860
 38 Cu   -0.00211   -0.00320    0.00648
 39 Cu    0.00550    0.00099    0.02404
 40 Cu   -0.00669    0.02005    0.05386
 41 Cu   -0.00549    0.04043    0.42238
 42 Cu   -0.00450    0.02917    0.20567
 43 Cu    0.00350    0.03000    0.10175
 44 Cu   -0.00826    0.01576    0.20943
 45 Cu   -0.10118    0.01702   -0.16588
 46 Cu    1.16136    1.54193   -2.02363
 47 Cu   -0.09325    0.17202    0.17935
 48 Cu    0.01275   -0.01856   -0.20662
 49 Cu   -1.17842   -1.58647    2.05011
 50 Cu    0.00748   -0.03987   -0.42294
 51 Cu   -0.00129   -0.03067   -0.10985
 52 Cu    0.00508   -0.00637   -0.03005
 53 Cu    0.00137    0.00401   -0.00966
 54 Cu   -0.00719    0.00407    0.03571
 55 Cu   -0.00010    0.01776   -0.00167
 56 Cu   -0.03113    0.02965    0.05489
 57 Cu   -0.02357   -0.00257    0.15118
 58 Cu   -0.09724   -0.00578    0.01164
 59 Cu    0.45614   -0.14681    0.18067
 60 Cu   -0.09393    0.12734   -0.05361
 61 Cu    0.24593    0.11442    0.01223
 62 Cu   -0.00803    0.00427   -0.03254
 63 Cu   -0.00377    0.03041   -0.08601
 64 Cu    0.00313    0.00661   -0.03423
 65 Cu    0.00265    0.00258    0.01640
 66 Cu   -0.00079    0.00505    0.03727
 67 Cu    0.00123   -0.02030    0.00136
 68 Cu    0.01357   -0.01983    0.19481
 69 Cu   -0.00135    0.00123    0.10151
 70 Cu    0.11746    0.16223    0.00892
 71 Cu    0.14378   -0.02976   -0.28120
 72 Cl   -1.02845   -1.43030    1.59992
 73 Cl   -0.24048    0.01666    0.03717
 74 Cl   -0.05724    0.24784   -0.75999
 75 Cl    0.19645    0.20313   -0.21771
 76 Cl    0.00341   -0.22473   -0.25589
 77 Cl    1.04069    1.45952   -1.62701
 78 Cl    0.23153   -0.01639   -0.03894
 79 Cl   -0.00584    0.21437    0.23664
 80 Cl   -0.18427   -0.19247    0.23111
 81 Cl    0.06232   -0.24665    0.75659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.861456   -0.004238    9.841046    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.587590    1.887777   11.273075    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.188371    1.891650   11.310684    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.256798    0.041485    9.809770    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.268074    0.012876   12.545393    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.198418    1.862196   13.931558    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.583174    1.854550   13.912184    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893323    0.006839   12.553765    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894080    0.003213   15.212727    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583699    1.848796   16.546182    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.207637    1.854009   16.550441    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275440    0.001833   15.211395    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.281069   -0.001068   17.844032    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212799    1.849859   19.173086    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589614    1.845157   19.179899    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.899392    0.001801   17.839276    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.900079    0.001794   20.457044    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591782    1.848280   21.840078    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.217695    1.825503   21.823939    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.280866    0.004307   20.475500    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.271604    0.043420   23.117459    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.222706    1.826542   24.574828    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.570594    1.842974   24.632525    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.904733    0.020777   23.105801    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.881053    3.725628    9.817951    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.564490    5.554757   11.253026    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197352    5.530588   11.287371    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.271027    3.691802    9.680239    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.279005    3.702066   12.534552    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201765    5.549094   13.935031    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.577819    5.558052   13.909363    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884373    3.725372   12.568023    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.889474    3.700643   15.218296    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588721    5.553469   16.540055    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203346    5.548652   16.552552    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278923    3.705406   15.207347    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280081    3.697411   17.839059    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.208225    5.547372   19.179079    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.590181    5.547748   19.155322    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895102    3.696345   17.841011    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.903557    3.688442   20.459515    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.595052    5.552774   21.783372    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208451    5.544465   21.838519    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.283825    3.687865   20.463142    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.285406    3.661934   23.114351    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.239746    5.555230   24.552210    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.658893    5.639604   24.387895    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.914249    3.659080   23.080916    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.816322    1.889452   11.278649    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.441699   -0.092116   10.005418    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.506990   -0.002015   12.608537    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.817991    1.862948   13.929143    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822671    1.852967   16.553580    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512268    0.002847   15.236475    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.514003   -0.003116   17.851994    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.823272    1.845118   19.185211    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.822776    1.849166   21.858298    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.524063   -0.007361   20.482548    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.537692   -0.003587   23.139728    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.831682    1.859992   24.713254    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.830582    5.508149   11.276191    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.532736    3.710527    9.761187    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510028    3.702785   12.552734    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821040    5.546547   13.917371    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821692    5.551520   16.548941    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512621    3.705387   15.212309    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519055    3.701656   17.846141    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.826921    5.548777   19.181594    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.833628    5.538525   21.848302    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.518603    3.696411   20.480212    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.514761    3.664348   23.120052    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.844476    5.511205   24.586633    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.689319    4.177427   26.012027    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.047370    3.559271   25.933364    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.148388    1.510597   27.375605    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.516914   -0.075248   25.838247    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.824529   -0.230335   25.879705    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.407374    1.380369    8.382854    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.053090    1.996249    8.459695    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.277163    5.792454    8.514205    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.583310    5.623816    8.552289    ( 0.0000,  0.0000,  0.0000)
  81 Cl     6.962060    4.044838    7.023238    ( 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 04:15:15 -5822.127846  -1.34
iter:   2 04:16:31 -5822.019779  -2.42  -2.12
iter:   3 04:17:54 -5821.794529c -2.73  -2.13
iter:   4 04:19:16 -5819.512648  -2.63  -2.09
iter:   5 04:20:41 -5820.328046  -2.74  -2.38
iter:   6 04:22:11 -5819.239145  -3.16  -2.27
iter:   7 04:23:32 -5819.222097  -4.43  -2.62
iter:   8 04:24:50 -5819.060673c -3.21  -2.63
iter:   9 04:26:05 -5819.034620c -4.19  -2.88
iter:  10 04:27:39 -5819.033488c -4.55  -2.92
iter:  11 04:29:05 -5819.014654c -4.09  -3.01
iter:  12 04:30:31 -5819.005812c -5.30  -2.92
iter:  13 04:31:59 -5819.065186c -4.27  -3.02
iter:  14 04:33:21 -5819.022454c -4.32  -2.83
iter:  15 04:34:36 -5819.016885c -5.39  -3.20
iter:  16 04:35:51 -5819.005509c -5.48  -3.29
iter:  17 04:37:15 -5819.005099c -5.37  -3.57
iter:  18 04:38:35 -5819.005982c -5.19  -3.45
iter:  19 04:39:51 -5819.002885c -5.92  -3.46
iter:  20 04:41:12 -5819.002370c -6.82  -3.87
iter:  21 04:42:42 -5819.002355c -6.16  -3.90
iter:  22 04:44:16 -5819.001402c -7.03  -4.16c
iter:  23 04:45:44 -5819.002218c -6.27  -4.23c
iter:  24 04:47:31 -5819.001837c -7.28  -4.42c
iter:  25 04:48:57 -5819.001892c -6.99  -4.53c
iter:  26 04:50:25 -5819.001846c -8.00c -4.68c

Converged after 26 iterations.

Dipole moment: (-84.813194, 18.325715, -0.004314) |e|*Ang

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

Kinetic:       +576.614548
Potential:     -630.884001
External:        +0.000000
XC:            -5763.213067
Entropy (-ST):   -0.774874
Local:           -1.131889
--------------------------
Free energy:   -5819.389283
Extrapolated:  -5819.001846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.27208    1.59457
  0   430      0.54867    0.39673
  0   431      0.60062    0.25661
  0   432      0.63031    0.19720

  1   429      0.05290    1.94476
  1   430      0.10818    1.90590
  1   431      0.19893    1.78198
  1   432      0.25615    1.64363


Fermi level: 0.40902

No gap

Forces in eV/Ang:
  0 Cu   -0.03151    0.05707    0.09719
  1 Cu   -0.07032   -0.07902   -0.05868
  2 Cu    0.06126   -0.09052   -0.14008
  3 Cu   -0.40805    0.16250    0.14461
  4 Cu   -0.01476    0.01086   -0.13225
  5 Cu    0.00523   -0.02213   -0.06361
  6 Cu    0.01025   -0.00892   -0.08575
  7 Cu    0.00241   -0.01219   -0.12017
  8 Cu   -0.00117   -0.00804   -0.03038
  9 Cu    0.00166   -0.00363   -0.03217
 10 Cu   -0.00298    0.00108   -0.01791
 11 Cu    0.00070    0.00831   -0.03001
 12 Cu   -0.00261   -0.00447    0.02581
 13 Cu    0.00073   -0.00624    0.03215
 14 Cu   -0.00062   -0.00072    0.00420
 15 Cu    0.00491    0.00144    0.02319
 16 Cu    0.00109   -0.02190    0.11029
 17 Cu    0.01765    0.00011    0.05318
 18 Cu   -0.01463   -0.01712    0.09895
 19 Cu    0.00289   -0.03049    0.06665
 20 Cu   -0.03342   -0.00609   -0.01102
 21 Cu   -0.15858    0.01651   -0.28053
 22 Cu   -0.21871    0.02819    0.02924
 23 Cu    0.13187    0.08632   -0.01487
 24 Cu    0.15554   -0.01658    0.27862
 25 Cu    0.02613   -0.02863   -0.02945
 26 Cu   -0.13498   -0.09151    0.01778
 27 Cu   -0.29909    0.07844   -0.22254
 28 Cu    0.00368   -0.00831   -0.06795
 29 Cu    0.00040    0.02211   -0.10765
 30 Cu    0.00405    0.01640   -0.11138
 31 Cu    0.01568    0.01806   -0.09783
 32 Cu   -0.00006    0.00654   -0.02829
 33 Cu    0.00198   -0.00046   -0.03611
 34 Cu   -0.00488   -0.00118   -0.02064
 35 Cu    0.00015   -0.00924   -0.01904
 36 Cu   -0.00168    0.00503    0.02385
 37 Cu    0.00140    0.00852    0.03302
 38 Cu    0.00089    0.00098    0.06481
 39 Cu    0.00317   -0.00020    0.02060
 40 Cu   -0.00434    0.02259    0.06901
 41 Cu   -0.02535   -0.00860    0.15809
 42 Cu   -0.00099    0.01198    0.12072
 43 Cu    0.00883    0.03040    0.09556
 44 Cu    0.04499    0.05260    0.28977
 45 Cu    0.03117   -0.05553   -0.10018
 46 Cu   -0.27082   -0.43289    0.17730
 47 Cu   -0.06370    0.08999    0.14238
 48 Cu   -0.04394   -0.05399   -0.29023
 49 Cu    0.27553    0.44566   -0.19119
 50 Cu    0.02559    0.00935   -0.15523
 51 Cu   -0.00816   -0.02966   -0.09184
 52 Cu    0.00134   -0.00441   -0.02229
 53 Cu   -0.00092   -0.00057   -0.06191
 54 Cu   -0.00219    0.00095    0.03811
 55 Cu    0.00017    0.00962    0.02112
 56 Cu   -0.00246    0.00862    0.06771
 57 Cu   -0.00357   -0.01520    0.11477
 58 Cu   -0.02663    0.02610    0.03051
 59 Cu    0.30046   -0.07832    0.21328
 60 Cu    0.03459    0.00230    0.01104
 61 Cu    0.21802   -0.03169   -0.03245
 62 Cu   -0.01735   -0.00039   -0.05402
 63 Cu   -0.00199    0.03029   -0.06382
 64 Cu    0.00241    0.00472   -0.02488
 65 Cu    0.00078    0.00110   -0.00146
 66 Cu   -0.00191    0.00401    0.03390
 67 Cu   -0.00047   -0.00823    0.03093
 68 Cu    0.01656   -0.01052    0.13079
 69 Cu   -0.00881    0.00854    0.08860
 70 Cu    0.07024    0.07780    0.05690
 71 Cu    0.40145   -0.15601   -0.14294
 72 Cl    0.11972    0.55190   -0.76498
 73 Cl   -0.30201   -0.04328   -0.07542
 74 Cl   -0.11187    0.07580   -0.69631
 75 Cl    0.12765    0.05212   -0.08359
 76 Cl   -0.02384   -0.22113   -0.22021
 77 Cl   -0.12691   -0.55659    0.76923
 78 Cl    0.29977    0.04656    0.07204
 79 Cl    0.03090    0.21388    0.20851
 80 Cl   -0.12539   -0.05347    0.07934
 81 Cl    0.11706   -0.07565    0.69356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.857819   -0.000592    9.839721    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.578335    1.876535   11.268017    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.195813    1.879541   11.296861    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.215909    0.054254    9.814453    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.266756    0.014659   12.525793    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.198963    1.859866   13.925648    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584413    1.853656   13.902912    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893749    0.005392   12.535168    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893889    0.002116   15.208583    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583926    1.848420   16.543154    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.207327    1.854160   16.549019    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275561    0.003281   15.207790    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280822   -0.001746   17.846441    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.213003    1.849029   19.177196    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589344    1.844927   19.180656    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.899909    0.002078   17.840811    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.900464   -0.000305   20.468656    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593755    1.848295   21.847256    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.216949    1.822294   21.838276    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.280847    0.000799   20.482214    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.270343    0.041014   23.115229    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.204275    1.829356   24.553610    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.546030    1.839109   24.643477    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.917314    0.024196   23.109830    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.899211    3.722874    9.839175    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.569666    5.552681   11.249456    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.184572    5.526716   11.283506    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.237456    3.703950    9.645889    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.280311    3.700331   12.524692    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201532    5.551238   13.923537    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.578226    5.559525   13.896636    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885236    3.728658   12.553800    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.889327    3.701519   15.214541    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588960    5.553424   16.536455    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202817    5.548416   16.551312    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278864    3.704089   15.204746    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279970    3.698026   17.840863    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.208439    5.548553   19.183451    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.590319    5.547716   19.161911    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895413    3.696295   17.842734    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.903151    3.690838   20.465797    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592810    5.553231   21.809930    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208229    5.545919   21.857058    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.284802    3.691414   20.473241    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.289227    3.666504   23.145176    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.243450    5.551726   24.553387    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.658527    5.634911   24.377781    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.906498    3.671105   23.095013    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.812722    1.884687   11.247803    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.442105   -0.087150   10.014915    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.509309   -0.002382   12.582273    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.817134    1.859461   13.919209    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822741    1.852422   16.551888    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512103    0.002942   15.230118    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.513730   -0.003009   17.855797    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.823383    1.846481   19.187949    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.821632    1.850908   21.868136    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.523763   -0.008713   20.495455    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.532474   -0.001836   23.143504    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.865314    1.847788   24.746777    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.831834    5.510228   11.278327    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.557196    3.713979    9.750030    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508118    3.702765   12.545394    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821182    5.550060   13.910722    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821925    5.552227   16.546559    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512919    3.705663   15.211730    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.518810    3.702079   17.849335    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.826838    5.547347   19.185166    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.835109    5.536827   21.867652    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.517502    3.697269   20.489624    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.523939    3.675378   23.124894    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.884495    5.499188   24.582368    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.679717    4.198309   25.959789    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.008560    3.551897   25.906387    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.136115    1.523001   27.289655    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.529044   -0.064084   25.806273    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.829164   -0.257454   25.834191    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.416633    1.359658    8.434768    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.091417    2.004057    8.486233    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.273127    5.818737    8.558180    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.571703    5.612722    8.584143    ( 0.0000,  0.0000,  0.0000)
  81 Cl     6.974967    4.032496    7.108875    ( 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 04:52:27 -5852.614256  -1.62
iter:   2 04:53:44 -5877.682936  -0.73  -1.44
iter:   3 04:55:00 -5840.656806  -0.88  -1.42
iter:   4 04:56:16 -5839.819589  -1.78  -1.69
iter:   5 04:57:33 -5823.004996  -2.33  -1.68
iter:   6 04:58:48 -5821.358856  -2.95  -2.17
iter:   7 05:00:03 -5821.021527  -2.10  -2.28
iter:   8 05:01:20 -5820.006726  -3.19  -2.22
iter:   9 05:02:37 -5820.086034  -2.96  -2.53
iter:  10 05:03:53 -5819.734748c -3.82  -2.50
iter:  11 05:05:09 -5819.626989  -3.84  -2.67
iter:  12 05:06:26 -5819.496082c -3.96  -2.76
iter:  13 05:07:47 -5819.584039c -4.09  -2.87
iter:  14 05:09:06 -5819.473407c -4.33  -2.65
iter:  15 05:10:40 -5819.449299c -4.59  -3.04
iter:  16 05:12:18 -5819.474281c -4.49  -3.10
iter:  17 05:13:35 -5819.459726c -4.67  -3.13
iter:  18 05:14:52 -5819.467495c -5.29  -3.08
iter:  19 05:16:08 -5819.473547c -4.55  -3.12
iter:  20 05:17:32 -5819.451502c -4.95  -3.04
iter:  21 05:18:49 -5819.447226c -5.67  -3.38
iter:  22 05:20:05 -5819.445714c -6.16  -3.44
iter:  23 05:21:21 -5819.445926c -5.50  -3.59
iter:  24 05:22:38 -5819.443073c -5.99  -3.62
iter:  25 05:23:55 -5819.443203c -7.34  -4.09c
iter:  26 05:25:10 -5819.442811c -6.39  -4.12c
iter:  27 05:26:27 -5819.443372c -7.15  -4.22c
iter:  28 05:27:44 -5819.443196c -7.96c -4.25c

Converged after 28 iterations.

Dipole moment: (-82.788035, 17.198989, 0.000717) |e|*Ang

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

Kinetic:       +582.288746
Potential:     -635.449256
External:        +0.000000
XC:            -5764.812338
Entropy (-ST):   -0.737506
Local:           -1.101596
--------------------------
Free energy:   -5819.811949
Extrapolated:  -5819.443196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.31061    1.63533
  0   430      0.60326    0.38747
  0   431      0.65697    0.24629
  0   432      0.69138    0.18107

  1   429      0.06740    1.96157
  1   430      0.14200    1.92066
  1   431      0.25883    1.76544
  1   432      0.31314    1.62773


Fermi level: 0.46067

No gap

Forces in eV/Ang:
  0 Cu   -0.05703    0.06308    0.11203
  1 Cu   -0.03624   -0.00162   -0.06492
  2 Cu    0.01134   -0.01977   -0.07089
  3 Cu   -0.26688    0.12194    0.17743
  4 Cu   -0.01040    0.00463   -0.04892
  5 Cu    0.00210   -0.01607   -0.07871
  6 Cu    0.00983   -0.00901   -0.07551
  7 Cu    0.00579    0.00650   -0.04227
  8 Cu   -0.00008   -0.00649   -0.04089
  9 Cu    0.00134   -0.00233   -0.03198
 10 Cu   -0.00015   -0.00187   -0.02047
 11 Cu    0.00332    0.00205   -0.04159
 12 Cu   -0.00031   -0.00499    0.01870
 13 Cu   -0.00182   -0.00334    0.04322
 14 Cu   -0.00008   -0.00096    0.02423
 15 Cu   -0.00018   -0.00313    0.02473
 16 Cu   -0.00841   -0.01995    0.07524
 17 Cu    0.00193    0.03193    0.05765
 18 Cu   -0.01133    0.05399    0.04036
 19 Cu    0.00226   -0.01786    0.05364
 20 Cu   -0.01535    0.02909   -0.01819
 21 Cu   -0.09424    0.01676   -0.27342
 22 Cu   -0.12845    0.00266    0.01455
 23 Cu    0.03803    0.05979   -0.00932
 24 Cu    0.09295   -0.01569    0.27707
 25 Cu   -0.04562   -0.03068   -0.05446
 26 Cu   -0.03698   -0.06261    0.01046
 27 Cu   -0.15396    0.07727   -0.25306
 28 Cu   -0.02054   -0.03176   -0.06862
 29 Cu    0.00862    0.01992   -0.07566
 30 Cu   -0.00464    0.01572   -0.08134
 31 Cu    0.01083   -0.05580   -0.03848
 32 Cu    0.00209    0.00373   -0.04541
 33 Cu   -0.00087    0.00044   -0.03248
 34 Cu   -0.00002    0.00355   -0.03026
 35 Cu   -0.00101   -0.00388   -0.03858
 36 Cu    0.00117    0.00453    0.02040
 37 Cu    0.00051    0.00703    0.03892
 38 Cu    0.00305    0.00242    0.06381
 39 Cu   -0.00019    0.00238    0.01556
 40 Cu   -0.00143    0.01702    0.07893
 41 Cu   -0.01171   -0.00301    0.01477
 42 Cu   -0.00566   -0.00698    0.04381
 43 Cu    0.00665    0.01561    0.10385
 44 Cu    0.03122   -0.04829    0.15441
 45 Cu    0.05547   -0.06185   -0.11074
 46 Cu   -0.14924   -0.31465    0.14393
 47 Cu   -0.01128    0.01992    0.07086
 48 Cu   -0.03218    0.04879   -0.15333
 49 Cu    0.15524    0.32586   -0.15134
 50 Cu    0.01264    0.00343   -0.01413
 51 Cu   -0.00537   -0.01485   -0.10518
 52 Cu   -0.00116   -0.00440   -0.02674
 53 Cu   -0.00322   -0.00213   -0.06552
 54 Cu    0.00095    0.00030    0.02726
 55 Cu    0.00181    0.00424    0.03566
 56 Cu    0.02090    0.03132    0.06902
 57 Cu    0.00618   -0.01504    0.08143
 58 Cu    0.04247    0.02950    0.05413
 59 Cu    0.15519   -0.07637    0.24756
 60 Cu    0.01665   -0.03015    0.01596
 61 Cu    0.12878   -0.00605   -0.01229
 62 Cu   -0.00038   -0.03277   -0.05725
 63 Cu   -0.00156    0.01767   -0.05540
 64 Cu    0.00012    0.00574   -0.02504
 65 Cu    0.00046    0.00136   -0.02667
 66 Cu   -0.00129    0.00252    0.02678
 67 Cu   -0.00286   -0.00192    0.03782
 68 Cu    0.01191   -0.00565    0.04832
 69 Cu   -0.00932    0.00913    0.07437
 70 Cu    0.03606    0.00250    0.06397
 71 Cu    0.26437   -0.12242   -0.17924
 72 Cl    0.09871    0.55865   -0.49882
 73 Cl   -0.27193   -0.02515    0.01566
 74 Cl   -0.14021    0.07718   -0.81989
 75 Cl    0.18424    0.01048    0.00829
 76 Cl   -0.10565   -0.22404   -0.11235
 77 Cl   -0.10528   -0.56335    0.51025
 78 Cl    0.26877    0.02648   -0.00892
 79 Cl    0.10334    0.22316    0.11921
 80 Cl   -0.17778   -0.01347   -0.00050
 81 Cl    0.14293   -0.07976    0.82535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.849527    0.007723    9.836701    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.557229    1.850899   11.256482    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.212784    1.851928   11.265337    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.122665    0.083372    9.825131    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.263749    0.018724   12.481096    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200204    1.854553   13.912172    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.587240    1.851617   13.881770    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894721    0.002094   12.492758    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893454   -0.000384   15.199132    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584442    1.847561   16.536248    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.206620    1.854505   16.545776    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275837    0.006582   15.199570    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280260   -0.003293   17.851935    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.213470    1.847137   19.186568    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.588726    1.844401   19.182383    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.901090    0.002710   17.844312    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901342   -0.005091   20.495138    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598254    1.848328   21.863624    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.215249    1.814976   21.870971    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.280806   -0.007202   20.497525    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.267468    0.035530   23.110145    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.162245    1.835773   24.505225    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.490016    1.830294   24.668453    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.946003    0.031993   23.119018    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.940619    3.716593    9.887574    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.581469    5.547945   11.241314    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.155427    5.517886   11.274692    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.160900    3.731652    9.567557    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.283290    3.696374   12.502205    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201001    5.556128   13.897324    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.579155    5.562885   13.867613    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887203    3.736152   12.521367    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.888991    3.703515   15.205977    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589507    5.553323   16.528245    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201610    5.547879   16.548482    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278730    3.701085   15.198814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279716    3.699429   17.844977    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.208929    5.551246   19.193419    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.590635    5.547644   19.176937    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896121    3.696181   17.846664    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902226    3.696301   20.480121    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587696    5.554274   21.870493    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207723    5.549235   21.899334    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.287028    3.699507   20.496270    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.297939    3.676926   23.215470    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.251897    5.543736   24.556072    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.657692    5.624208   24.354719    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.888824    3.698526   23.127162    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.804511    1.873822   11.177461    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.443030   -0.075824   10.036573    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.514598   -0.003219   12.522380    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815180    1.851508   13.896554    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822901    1.851179   16.548029    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511727    0.003158   15.215620    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.513109   -0.002766   17.864468    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.823636    1.849588   19.194193    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819023    1.854880   21.890569    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.523080   -0.011796   20.524889    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.520575    0.002158   23.152113    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.942009    1.819957   24.823222    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.834688    5.514969   11.283196    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.612974    3.721851    9.724587    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.503764    3.702720   12.528657    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821506    5.558071   13.895561    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822456    5.553838   16.541128    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513599    3.706291   15.210410    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.518252    3.703044   17.856618    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.826648    5.544086   19.193311    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.838485    5.532954   21.911778    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.514992    3.699226   20.511086    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.544869    3.700531   23.135935    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.975754    5.471784   24.572643    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.657821    4.245928   25.840664    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.920057    3.535082   25.844869    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.108126    1.551287   27.093654    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.556706   -0.038623   25.733359    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.839733   -0.319299   25.730399    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.437745    1.312428    8.553154    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.178817    2.021863    8.546749    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.263923    5.878674    8.658461    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.545236    5.587422    8.656781    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.004398    4.004351    7.304164    ( 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 05:29:46 -5986.883009  -0.66
iter:   2 05:31:00 -6591.189559  +1.18  -1.09
iter:   3 05:32:15 -6139.682117  +1.05  -0.74
iter:   4 05:33:44 -6104.765116  -0.06  -0.99
iter:   5 05:35:07 -5864.117694  -1.09  -1.01
iter:   6 05:36:50 -5904.581620  -1.56  -1.61
iter:   7 05:38:14 -5885.797591  -2.87  -1.30
iter:   8 05:39:37 -5855.355104  -1.57  -1.37
iter:   9 05:41:02 -5860.125867  -2.44  -1.56
iter:  10 05:42:19 -5833.645530  -1.81  -1.50
iter:  11 05:43:37 -5824.932004  -2.02  -1.80
iter:  12 05:44:53 -5821.615701  -1.94  -1.90
iter:  13 05:46:11 -5821.104222  -2.54  -2.12
iter:  14 05:47:34 -5821.140739  -3.26  -2.23
iter:  15 05:48:50 -5820.708381  -2.84  -2.25
iter:  16 05:50:05 -5821.781204  -2.92  -2.35
iter:  17 05:51:23 -5820.366164  -3.43  -2.17
iter:  18 05:52:38 -5820.190759  -3.52  -2.52
iter:  19 05:53:54 -5820.064260c -2.98  -2.63
iter:  20 05:55:10 -5820.011300c -4.06  -2.76
iter:  21 05:56:25 -5819.975206c -3.71  -2.86
iter:  22 05:57:41 -5819.975507c -4.74  -3.00
iter:  23 05:58:57 -5819.989844c -4.58  -3.02
iter:  24 06:00:12 -5819.973838c -4.25  -2.98
iter:  25 06:01:28 -5819.969964c -5.75  -3.12
iter:  26 06:02:44 -5819.967982c -5.10  -3.18
iter:  27 06:04:00 -5819.963982c -5.04  -3.30
iter:  28 06:05:14 -5819.967954c -4.95  -3.44
iter:  29 06:06:42 -5819.965409c -5.76  -3.42
iter:  30 06:08:10 -5819.964347c -5.64  -3.62
iter:  31 06:09:35 -5819.964320c -6.19  -3.75
iter:  32 06:10:56 -5819.964720c -6.02  -3.83
iter:  33 06:12:13 -5819.964834c -6.78  -3.87
iter:  34 06:13:40 -5819.964687c -6.20  -3.94
iter:  35 06:15:01 -5819.964448c -7.14  -4.21c
iter:  36 06:16:16 -5819.964559c -6.93  -4.36c
iter:  37 06:17:57 -5819.964481c -7.39  -4.32c
iter:  38 06:19:14 -5819.964436c -7.60c -4.60c

Converged after 38 iterations.

Dipole moment: (-76.308200, 13.669613, -0.002674) |e|*Ang

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

Kinetic:       +606.737198
Potential:     -655.060802
External:        +0.000000
XC:            -5770.205642
Entropy (-ST):   -0.673142
Local:           -1.098618
--------------------------
Free energy:   -5820.301007
Extrapolated:  -5819.964436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.44658    1.72097
  0   430      0.76979    0.39159
  0   431      0.83038    0.23451
  0   432      0.87659    0.15443

  1   429      0.18957    1.97549
  1   430      0.30290    1.92579
  1   431      0.43901    1.73866
  1   432      0.46971    1.66067


Fermi level: 0.62851

No gap

Forces in eV/Ang:
  0 Cu   -0.06405    0.09276    0.15798
  1 Cu    0.05178    0.16968   -0.07179
  2 Cu   -0.11234    0.14740    0.08569
  3 Cu    0.24190   -0.11692    0.29692
  4 Cu   -0.00263   -0.01832    0.14954
  5 Cu   -0.00534   -0.00249   -0.10472
  6 Cu    0.01063   -0.00894   -0.04857
  7 Cu    0.01660    0.05225    0.13767
  8 Cu    0.00236   -0.00466   -0.05310
  9 Cu    0.00113   -0.00052   -0.01947
 10 Cu    0.00648   -0.00905   -0.01368
 11 Cu    0.00881   -0.01184   -0.05329
 12 Cu    0.00451   -0.00745    0.01544
 13 Cu   -0.00793    0.00259    0.07288
 14 Cu    0.00198   -0.00123    0.07230
 15 Cu   -0.01111   -0.01402    0.03824
 16 Cu   -0.02775   -0.01587    0.00351
 17 Cu   -0.03081    0.09966    0.06943
 18 Cu    0.00472    0.22100   -0.12869
 19 Cu    0.00165    0.00963    0.03027
 20 Cu    0.01609    0.11850   -0.01783
 21 Cu    0.00163    0.00484   -0.25397
 22 Cu    0.24347   -0.04262   -0.10154
 23 Cu   -0.19294   -0.02465   -0.01943
 24 Cu   -0.00065   -0.00510    0.24991
 25 Cu   -0.21048   -0.03768   -0.08959
 26 Cu    0.19913    0.03211    0.01409
 27 Cu    0.34534    0.06906   -0.15355
 28 Cu   -0.07027   -0.08130   -0.07029
 29 Cu    0.02772    0.01607   -0.00153
 30 Cu   -0.02425    0.01453   -0.01051
 31 Cu   -0.00711   -0.22650    0.13112
 32 Cu    0.00793   -0.00181   -0.07258
 33 Cu   -0.00755    0.00314   -0.01299
 34 Cu    0.01090    0.01484   -0.03722
 35 Cu   -0.00391    0.00818   -0.07289
 36 Cu    0.00809    0.00458    0.02555
 37 Cu   -0.00172    0.00408    0.05388
 38 Cu    0.00908    0.00564    0.05906
 39 Cu   -0.00691    0.00892    0.01686
 40 Cu    0.00475    0.00294    0.10405
 41 Cu    0.01618    0.00955   -0.36264
 42 Cu   -0.01826   -0.05364   -0.13711
 43 Cu    0.00134   -0.01615    0.12420
 44 Cu    0.00607   -0.33755   -0.22496
 45 Cu    0.05522   -0.09508   -0.16351
 46 Cu    0.27726    0.09614    0.00166
 47 Cu    0.11579   -0.14761   -0.08473
 48 Cu   -0.01727    0.34655    0.23143
 49 Cu   -0.27516   -0.08895   -0.00404
 50 Cu   -0.01550   -0.01089    0.35437
 51 Cu   -0.00052    0.01671   -0.12553
 52 Cu   -0.00742   -0.00483   -0.02359
 53 Cu   -0.00790   -0.00586   -0.05744
 54 Cu    0.00827   -0.00239    0.01507
 55 Cu    0.00507   -0.00788    0.07295
 56 Cu    0.07022    0.07849    0.06928
 57 Cu    0.02537   -0.01411    0.01127
 58 Cu    0.20705    0.04355    0.08084
 59 Cu   -0.33727   -0.06524    0.15424
 60 Cu   -0.01527   -0.11668    0.01588
 61 Cu   -0.24395    0.04243    0.10483
 62 Cu    0.03204   -0.10347   -0.06926
 63 Cu   -0.00077   -0.00904   -0.03113
 64 Cu   -0.00493    0.00852   -0.01398
 65 Cu   -0.00113    0.00203   -0.07164
 66 Cu   -0.00138    0.00064    0.02207
 67 Cu   -0.00894    0.01246    0.05386
 68 Cu    0.00425    0.01457   -0.14696
 69 Cu   -0.00910    0.00952    0.04626
 70 Cu   -0.04785   -0.16671    0.07434
 71 Cu   -0.22553    0.09348   -0.32947
 72 Cl    0.14020    0.35543    0.39779
 73 Cl   -0.17881    0.03831    0.28735
 74 Cl   -0.14054    0.07173   -0.79182
 75 Cl    0.29239   -0.07919    0.30060
 76 Cl   -0.28185   -0.18236    0.21027
 77 Cl   -0.14772   -0.36573   -0.35992
 78 Cl    0.18267   -0.04488   -0.25947
 79 Cl    0.27352    0.20336   -0.15578
 80 Cl   -0.28568    0.07509   -0.27512
 81 Cl    0.12938   -0.07318    0.78617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841649    0.022874    9.865628    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.552202    1.855669   11.242701    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.210190    1.853075   11.255019    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.098329    0.090408    9.875446    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.261594    0.018566   12.477104    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200417    1.851470   13.893629    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.589457    1.849707   13.865367    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.896772    0.005376   12.488730    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893487   -0.001900   15.190200    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584760    1.847016   16.530042    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.206821    1.853723   16.542006    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276789    0.006749   15.190773    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280374   -0.004667   17.856915    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212830    1.846561   19.197602    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.588803    1.844140   19.189693    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.900700    0.001568   17.850944    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899076   -0.009313   20.510057    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597332    1.858170   21.877096    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.214517    1.833593   21.871360    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.281356   -0.010211   20.509378    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.267132    0.044153   23.107977    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.138996    1.836679   24.443005    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.485108    1.826610   24.662112    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.941546    0.035394   23.119752    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.963654    3.715734    9.949335    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.565462    5.541111   11.228994    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.160215    5.514664   11.273688    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.153284    3.750229    9.523412    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277397    3.686768   12.486437    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203443    5.560407   13.882736    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.577663    5.566198   13.851171    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887822    3.717098   12.521334    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.889691    3.704205   15.195361    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589100    5.553520   16.522270    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201975    5.549145   16.542239    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278375    3.700518   15.189376    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280241    3.700584   17.850636    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.208981    5.552782   19.202676    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.591601    5.548245   19.190137    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895888    3.697061   17.851048    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902094    3.699485   20.499075    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586401    5.555102   21.860603    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205708    5.545797   21.903391    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.288215    3.701873   20.521142    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.303347    3.649507   23.229355    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.259030    5.528575   24.526435    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.678329    5.616668   24.335437    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.891420    3.697260   23.137878    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.798199    1.901926   11.164220    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.422782   -0.067039   10.054615    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.516027   -0.004086   12.531757    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.814194    1.849267   13.871801    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822404    1.850084   16.542691    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510860    0.002597   15.202840    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.513550   -0.002823   17.870861    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.824162    1.850230   19.203799    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.825085    1.864239   21.906206    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.524772   -0.014924   20.541658    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.536200    0.009218   23.163799    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.950592    1.801758   24.866448    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835137    5.506112   11.285089    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.617720    3.725109    9.731050    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.504854    3.692484   12.515036    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821163    5.561137   13.883770    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822292    5.555348   16.536350    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513637    3.706673   15.203406    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.517885    3.703648   17.863253    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.825728    5.543992   19.202158    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.840986    5.532821   21.915764    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513068    3.701144   20.527443    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.550245    3.695847   23.149750    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.000661    5.463414   24.519567    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.664627    4.313897   25.826178    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.863674    3.534161   25.864316    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.080598    1.571740   26.922443    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.603504   -0.036531   25.748231    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.809657   -0.366492   25.720410    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.429644    1.243496    8.571322    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.235153    2.022509    8.529653    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.293905    5.926948    8.672179    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.499600    5.584983    8.644233    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.031498    3.983797    7.474442    ( 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 06:21:21 -5851.920603  -1.48
iter:   2 06:22:36 -5863.885231  -0.82  -1.51
iter:   3 06:23:51 -5830.214405  -1.17  -1.51
iter:   4 06:25:08 -5829.109984  -2.10  -1.88
iter:   5 06:26:23 -5821.840241  -2.56  -1.91
iter:   6 06:27:37 -5821.047843  -3.13  -2.32
iter:   7 06:29:07 -5820.455027  -2.69  -2.44
iter:   8 06:30:38 -5820.403883  -3.88  -2.77
iter:   9 06:31:55 -5820.378031c -3.91  -2.90
iter:  10 06:33:18 -5820.383251c -4.77  -3.11
iter:  11 06:34:33 -5820.380354c -4.22  -3.10
iter:  12 06:35:49 -5820.373652c -4.86  -3.28
iter:  13 06:37:07 -5820.369760c -5.08  -3.37
iter:  14 06:38:23 -5820.367627c -4.72  -3.44
iter:  15 06:39:39 -5820.368663c -5.63  -3.64
iter:  16 06:40:55 -5820.366700c -5.62  -3.54
iter:  17 06:42:19 -5820.365677c -6.10  -3.76
iter:  18 06:44:02 -5820.365849c -5.67  -3.87
iter:  19 06:45:35 -5820.365578c -6.35  -4.08c
iter:  20 06:47:11 -5820.365452c -6.84  -4.17c
iter:  21 06:48:39 -5820.365368c -7.10  -4.24c
iter:  22 06:49:57 -5820.365352c -7.19  -4.23c
iter:  23 06:51:15 -5820.365554c -6.86  -4.31c
iter:  24 06:52:37 -5820.365396c -7.42c -4.38c

Converged after 24 iterations.

Dipole moment: (-72.486755, 11.374050, -0.004736) |e|*Ang

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

Kinetic:       +613.102569
Potential:     -660.472685
External:        +0.000000
XC:            -5771.631203
Entropy (-ST):   -0.663497
Local:           -1.032330
--------------------------
Free energy:   -5820.697145
Extrapolated:  -5820.365396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.49834    1.75428
  0   430      0.82640    0.42332
  0   431      0.89859    0.23077
  0   432      0.95159    0.14261

  1   429      0.25354    1.97607
  1   430      0.37079    1.92471
  1   431      0.50459    1.74049
  1   432      0.53913    1.65206


Fermi level: 0.69491

No gap

Forces in eV/Ang:
  0 Cu   -0.06017    0.08952    0.05172
  1 Cu    0.03893    0.17242   -0.05663
  2 Cu   -0.08821    0.10791    0.14161
  3 Cu    0.39684   -0.24535    0.19291
  4 Cu    0.01153    0.00613    0.17069
  5 Cu   -0.00038    0.01067   -0.01477
  6 Cu   -0.01270   -0.01199    0.01621
  7 Cu   -0.00232    0.02304    0.13029
  8 Cu    0.00139    0.00458   -0.02750
  9 Cu   -0.00004    0.00300    0.00228
 10 Cu    0.00506   -0.00898   -0.00177
 11 Cu    0.00083   -0.00154   -0.03389
 12 Cu    0.00506   -0.00058   -0.00233
 13 Cu   -0.00802    0.00526    0.04783
 14 Cu    0.00192    0.00758    0.07088
 15 Cu   -0.01000   -0.00893    0.00896
 16 Cu   -0.00236    0.03395   -0.04337
 17 Cu    0.00823    0.04477    0.02102
 18 Cu    0.02863    0.10189   -0.18196
 19 Cu   -0.00883    0.05298   -0.01181
 20 Cu    0.06581    0.07818   -0.00426
 21 Cu    0.12797    0.11224    0.07176
 22 Cu    0.33915   -0.12526   -0.06900
 23 Cu   -0.17445   -0.06751   -0.05419
 24 Cu   -0.12466   -0.10967   -0.06439
 25 Cu   -0.13374   -0.03799   -0.04755
 26 Cu    0.17839    0.07551    0.05221
 27 Cu    0.63981    0.00423    0.34760
 28 Cu   -0.01220   -0.03338   -0.01730
 29 Cu    0.00250   -0.03446    0.04371
 30 Cu   -0.00961   -0.02195    0.01363
 31 Cu   -0.02931   -0.10176    0.18357
 32 Cu    0.00835   -0.00490   -0.04945
 33 Cu   -0.00623   -0.00260    0.00835
 34 Cu    0.01004    0.00944   -0.01139
 35 Cu   -0.00356    0.00358   -0.06706
 36 Cu    0.00485    0.00050    0.01213
 37 Cu   -0.00049   -0.00456    0.02694
 38 Cu   -0.00106   -0.01124   -0.00170
 39 Cu   -0.00540    0.00880    0.00012
 40 Cu    0.00098   -0.01103    0.01447
 41 Cu    0.01829   -0.00338   -0.28152
 42 Cu    0.00184   -0.02513   -0.12836
 43 Cu   -0.01259   -0.03558    0.02808
 44 Cu    0.00724   -0.26222   -0.26655
 45 Cu    0.06380   -0.08724   -0.04453
 46 Cu    0.35661    0.28808   -0.04069
 47 Cu    0.08877   -0.10861   -0.14501
 48 Cu   -0.00710    0.26529    0.27155
 49 Cu   -0.37297   -0.30339    0.07152
 50 Cu   -0.01694    0.00115    0.27636
 51 Cu    0.01324    0.03507   -0.02873
 52 Cu   -0.00449   -0.00023   -0.01463
 53 Cu    0.00198    0.01159    0.00051
 54 Cu    0.00644    0.00297   -0.00996
 55 Cu    0.00445   -0.00334    0.06541
 56 Cu    0.01198    0.03275    0.02035
 57 Cu    0.01103    0.02081   -0.01441
 58 Cu    0.13495    0.03977    0.04711
 59 Cu   -0.62494   -0.00948   -0.30645
 60 Cu   -0.06637   -0.07366    0.00156
 61 Cu   -0.33504    0.12351    0.07763
 62 Cu   -0.00874   -0.04406   -0.01499
 63 Cu    0.00873   -0.05325    0.00991
 64 Cu   -0.00480    0.00105    0.00038
 65 Cu   -0.00098   -0.00705   -0.07238
 66 Cu    0.00042   -0.00275   -0.00453
 67 Cu   -0.00046    0.00237    0.03382
 68 Cu   -0.01267   -0.00760   -0.16902
 69 Cu    0.01298    0.01225   -0.01655
 70 Cu   -0.03998   -0.17144    0.05748
 71 Cu   -0.39283    0.24141   -0.19966
 72 Cl    0.10497    0.26024    0.58857
 73 Cl   -0.20681   -0.05836    0.09809
 74 Cl    0.07550    0.00995   -0.24912
 75 Cl    0.19835   -0.05007    0.13825
 76 Cl   -0.19385   -0.26214    0.10117
 77 Cl   -0.09529   -0.24647   -0.60957
 78 Cl    0.20715    0.05079   -0.10169
 79 Cl    0.19429    0.26813   -0.10028
 80 Cl   -0.19915    0.04554   -0.14459
 81 Cl   -0.09497   -0.01180    0.20421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.829951    0.048108    9.909534    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.557452    1.888223   11.224643    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.193530    1.873667   11.268385    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.144007    0.062727    9.953476    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.261583    0.018301   12.508070    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200461    1.851149   13.877986    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588786    1.846801   13.857291    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.897727    0.011354   12.513890    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893800   -0.001863   15.181855    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584876    1.847085   16.525830    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.207704    1.851790   16.538598    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277523    0.005808   15.180959    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.281185   -0.005410   17.860266    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211057    1.847237   19.210596    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589417    1.845220   19.204299    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.898946   -0.000711   17.857873    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896845   -0.007428   20.512949    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597177    1.871737   21.886502    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.217546    1.863504   21.838579    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.280941   -0.003961   20.515724    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.274935    0.062859   23.108146    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.143785    1.850200   24.400134    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.535385    1.813802   24.635659    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911504    0.031770   23.107567    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.959211    3.702559    9.992747    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.531594    5.530287   11.214668    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.191007    5.519583   11.285471    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.244789    3.758295    9.559725    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.270239    3.676083   12.477614    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.205792    5.558461   13.880195    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.575373    5.565463   13.844044    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884575    3.686883   12.554568    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891541    3.703637   15.182380    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587887    5.553274   16.519446    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203730    5.551567   16.535143    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277722    3.701183   15.174355    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.281219    3.701314   17.857101    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.208850    5.552714   19.211150    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.592057    5.547241   19.198104    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894949    3.699010   17.854571    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.902126    3.699792   20.515027    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.588137    5.554027   21.799357    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204614    5.539376   21.878622    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.287029    3.697523   20.541655    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.308185    3.592182   23.195035    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.270640    5.503664   24.482959    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.724989    5.623931   24.328696    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.908271    3.676516   23.124239    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.792567    1.960273   11.199728    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.374428   -0.074891   10.064283    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.514524   -0.003386   12.591811    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815554    1.853631   13.851405    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821515    1.849420   16.536117    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510632    0.003648   15.194999    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.514833   -0.002444   17.873711    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.825042    1.849637   19.218729    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.832271    1.874676   21.915362    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.527332   -0.014235   20.548996    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.569963    0.020582   23.177490    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.861980    1.793326   24.835327    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.827440    5.487884   11.284428    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.567944    3.737520    9.758801    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.505012    3.678708   12.506457    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821658    5.554870   13.877354    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821483    5.556248   16.532922    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513230    3.705737   15.188854    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.517782    3.703639   17.867426    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.825052    5.545089   19.212096    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.841068    5.532604   21.885156    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513960    3.704095   20.535501    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.545189    3.663611   23.168037    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.956251    5.489400   24.438297    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.700945    4.420890   25.899147    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.809411    3.530787   25.922126    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.074270    1.582422   26.791415    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.666141   -0.049447   25.811623    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.750780   -0.428503   25.762758    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.393492    1.137240    8.498812    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.289750    2.024393    8.473293    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.352731    5.990824    8.633325    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.437374    5.596865    8.581500    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.034545    3.972724    7.598558    ( 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 06:54:41 -5824.009948  -1.40
iter:   2 06:56:07 -5822.024451  -2.60  -2.05
iter:   3 06:57:23 -5822.338063  -2.66  -2.17
iter:   4 06:58:40 -5822.341276c -2.66  -2.21
iter:   5 07:00:02 -5820.943994  -2.85  -2.23
iter:   6 07:01:29 -5820.810666  -3.89  -2.68
iter:   7 07:02:48 -5820.770773c -3.88  -2.78
iter:   8 07:04:06 -5820.806328c -3.55  -2.86
iter:   9 07:05:32 -5820.786648c -4.52  -3.10
iter:  10 07:06:55 -5820.760872c -4.47  -3.20
iter:  11 07:08:22 -5820.753761c -4.97  -3.27
iter:  12 07:09:55 -5820.751612c -4.45  -3.33
iter:  13 07:11:11 -5820.752930c -5.11  -3.47
iter:  14 07:12:41 -5820.750566c -5.92  -3.61
iter:  15 07:14:09 -5820.750465c -5.09  -3.67
iter:  16 07:15:41 -5820.750505c -6.00  -3.85
iter:  17 07:17:03 -5820.750654c -6.16  -3.95
iter:  18 07:18:31 -5820.749920c -5.98  -3.90
iter:  19 07:19:47 -5820.749926c -6.81  -4.21c
iter:  20 07:21:04 -5820.749997c -6.82  -4.27c
iter:  21 07:22:23 -5820.749887c -7.81c -4.55c

Converged after 21 iterations.

Dipole moment: (-75.344924, 9.718215, 0.000909) |e|*Ang

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

Kinetic:       +600.706024
Potential:     -650.572409
External:        +0.000000
XC:            -5769.493988
Entropy (-ST):   -0.671082
Local:           -1.053973
--------------------------
Free energy:   -5821.085428
Extrapolated:  -5820.749887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.41641    1.76697
  0   430      0.73802    0.46641
  0   431      0.82121    0.23379
  0   432      0.88030    0.13660

  1   429      0.19062    1.97279
  1   430      0.28890    1.92892
  1   431      0.42382    1.75126
  1   432      0.46899    1.63515


Fermi level: 0.61899

No gap

Forces in eV/Ang:
  0 Cu   -0.04479    0.05248   -0.10610
  1 Cu   -0.06234    0.02759    0.01794
  2 Cu    0.05249   -0.09151    0.07781
  3 Cu   -0.13477    0.03524   -0.13186
  4 Cu    0.01299    0.04362    0.04813
  5 Cu    0.00801    0.01320    0.13478
  6 Cu   -0.03554   -0.01499    0.08105
  7 Cu   -0.03546   -0.03470   -0.01761
  8 Cu   -0.00349    0.00542    0.03020
  9 Cu   -0.00250    0.00926    0.03089
 10 Cu   -0.00487    0.00272    0.02051
 11 Cu   -0.01134    0.00617    0.02154
 12 Cu   -0.00052    0.01344   -0.01809
 13 Cu    0.00320    0.00795   -0.04430
 14 Cu   -0.00016    0.01783    0.00927
 15 Cu   -0.00048    0.00684   -0.03057
 16 Cu    0.03586    0.07293   -0.07663
 17 Cu    0.09356   -0.10200   -0.10040
 18 Cu    0.03350   -0.16844   -0.04238
 19 Cu   -0.01595    0.07734   -0.04702
 20 Cu    0.09139   -0.05709    0.01009
 21 Cu    0.14380    0.03791    0.31114
 22 Cu   -0.09493   -0.15090    0.18847
 23 Cu    0.09130    0.00237   -0.06312
 24 Cu   -0.13677   -0.03822   -0.30343
 25 Cu    0.11846   -0.02740    0.04401
 26 Cu   -0.09674   -0.00937    0.06981
 27 Cu    0.23246   -0.05292    0.42925
 28 Cu    0.09713    0.09796    0.08610
 29 Cu   -0.03520   -0.07270    0.07441
 30 Cu    0.01575   -0.04736    0.01958
 31 Cu   -0.03059    0.17361    0.04070
 32 Cu   -0.00247   -0.00806    0.04424
 33 Cu   -0.00095   -0.01179    0.01826
 34 Cu    0.00085   -0.00696    0.02985
 35 Cu    0.00629   -0.01049   -0.00608
 36 Cu   -0.00859   -0.01153   -0.01320
 37 Cu    0.00409   -0.00474   -0.03089
 38 Cu   -0.01701   -0.02064   -0.09606
 39 Cu    0.00524   -0.00230   -0.02245
 40 Cu   -0.00629   -0.01537   -0.13642
 41 Cu   -0.00492   -0.01618    0.16122
 42 Cu    0.03649    0.03558    0.01970
 43 Cu   -0.02076   -0.04411   -0.13114
 44 Cu   -0.00572    0.20380    0.11186
 45 Cu    0.05416   -0.04550    0.12013
 46 Cu   -0.01311    0.10457    0.00225
 47 Cu   -0.05493    0.09442   -0.07702
 48 Cu    0.01619   -0.21586   -0.11868
 49 Cu    0.01786   -0.10313   -0.00085
 50 Cu    0.00619    0.01759   -0.14931
 51 Cu    0.02074    0.04154    0.13128
 52 Cu    0.00858    0.01217    0.01124
 53 Cu    0.01728    0.02113    0.09220
 54 Cu    0.00091    0.01183   -0.01947
 55 Cu   -0.00585    0.01076    0.00522
 56 Cu   -0.09699   -0.09330   -0.08399
 57 Cu   -0.01550    0.04603   -0.02174
 58 Cu   -0.11473    0.02704   -0.03497
 59 Cu   -0.25892    0.05065   -0.45489
 60 Cu   -0.09073    0.05696   -0.00902
 61 Cu    0.10342    0.14970   -0.19238
 62 Cu   -0.09760    0.10901    0.10461
 63 Cu    0.01608   -0.07694    0.04523
 64 Cu    0.00122   -0.01346    0.01689
 65 Cu    0.00096   -0.01799   -0.00969
 66 Cu    0.00316   -0.00888   -0.03320
 67 Cu    0.01244   -0.00611   -0.02170
 68 Cu   -0.01452   -0.04151   -0.05252
 69 Cu    0.03495    0.01354   -0.08076
 70 Cu    0.05793   -0.02969   -0.01681
 71 Cu    0.11778   -0.01801    0.15389
 72 Cl   -0.14458    0.30855    0.04744
 73 Cl   -0.21742   -0.13179   -0.13477
 74 Cl    0.20498    0.00325   -0.08048
 75 Cl   -0.02885    0.08248   -0.19410
 76 Cl    0.11277   -0.23073   -0.06777
 77 Cl    0.14533   -0.29698   -0.05426
 78 Cl    0.21664    0.13305    0.12732
 79 Cl   -0.11302    0.20440    0.03664
 80 Cl    0.02621   -0.08855    0.18822
 81 Cl   -0.18464   -0.00528    0.10979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.820347    0.059080    9.902440    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.550777    1.896128   11.221146    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.195493    1.867915   11.277382    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.132956    0.061125    9.953331    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.262573    0.022641   12.513737    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201196    1.851753   13.885180    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585998    1.844505   13.860665    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895024    0.009863   12.512434    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893507   -0.001842   15.180697    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584764    1.847896   16.527268    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.207473    1.851629   16.539722    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276815    0.006506   15.179118    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.281314   -0.004654   17.859722    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211020    1.847881   19.211435    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589378    1.846929   19.209501    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.898472   -0.000610   17.856779    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899373   -0.001035   20.508654    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.605946    1.866321   21.882535    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.221246    1.855913   21.832160    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279213    0.003575   20.514140    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.285066    0.062379   23.107151    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.154258    1.857722   24.417613    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.532924    1.793260   24.654455    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.914601    0.030906   23.101381    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.949412    3.695062    9.976009    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.534963    5.525007   11.213450    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187616    5.520033   11.292122    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.280497    3.760310    9.588023    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277365    3.681324   12.479156    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203382    5.552106   13.884403    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.575881    5.561502   13.841609    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.881101    3.694801   12.560985    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891676    3.703036   15.181648    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587477    5.552203   16.519763    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.204228    5.551509   16.536272    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278081    3.700058   15.168869    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280765    3.700589   17.857374    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.209249    5.552770   19.212344    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.590794    5.545225   19.193305    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895193    3.699240   17.853459    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.901597    3.699015   20.507774    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587851    5.552990   21.806563    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207424    5.540870   21.880311    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.285201    3.693295   20.537269    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.309269    3.596368   23.203402    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.280904    5.493360   24.491276    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.740079    5.641696   24.328236    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.906098    3.682500   23.115385    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.792178    1.955237   11.191013    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.359571   -0.092446   10.065177    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.515010   -0.002269   12.585470    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.817464    1.857644   13.855800    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821983    1.850225   16.535719    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511970    0.005733   15.199548    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.515257   -0.001315   17.873398    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.824801    1.850821   19.224155    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.825211    1.869770   21.914036    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.526957   -0.010368   20.551298    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.566837    0.025953   23.179325    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.824293    1.791097   24.805068    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.817385    5.488391   11.285373    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.571244    3.757749    9.739820    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.495917    3.684675   12.510889    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823474    5.547390   13.878718    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821405    5.555548   16.533373    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513403    3.704069   15.183667    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.517949    3.702892   17.865879    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.825880    5.544443   19.213927    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.840025    5.528338   21.879102    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.516803    3.706267   20.532120    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.551525    3.655550   23.171668    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.966042    5.491983   24.439416    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.690904    4.475232   25.907427    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.763694    3.515048   25.907418    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.086009    1.589772   26.720156    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.680788   -0.040970   25.790955    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.751069   -0.471791   25.745645    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.403414    1.083957    8.490684    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.335349    2.040055    8.488034    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.352337    6.032161    8.648851    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.422889    5.587591    8.602342    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.024231    3.965120    7.671491    ( 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 07:24:41 -5822.807317  -2.25
iter:   2 07:26:08 -5823.333965  -2.15  -2.07
iter:   3 07:27:29 -5821.152568  -2.67  -2.20
iter:   4 07:28:45 -5821.252054  -3.59  -2.65
iter:   5 07:30:06 -5820.955906c -4.16  -2.60
iter:   6 07:31:21 -5820.947109c -3.77  -2.97
iter:   7 07:32:38 -5820.937050c -4.69  -3.17
iter:   8 07:34:10 -5820.930510c -4.63  -3.33
iter:   9 07:35:35 -5820.930936c -5.04  -3.47
iter:  10 07:36:59 -5820.933125c -5.24  -3.57
iter:  11 07:38:24 -5820.929958c -5.67  -3.50
iter:  12 07:39:43 -5820.929417c -6.00  -3.82
iter:  13 07:41:09 -5820.928678c -5.68  -3.90
iter:  14 07:42:27 -5820.929041c -6.05  -4.08c
iter:  15 07:43:43 -5820.928890c -6.87  -4.19c
iter:  16 07:44:59 -5820.928836c -6.36  -4.27c
iter:  17 07:46:15 -5820.928822c -6.87  -4.32c
iter:  18 07:47:46 -5820.928740c -6.63  -4.20c
iter:  19 07:49:05 -5820.928783c -7.64c -4.48c

Converged after 19 iterations.

Dipole moment: (-77.021181, 6.932737, -0.000109) |e|*Ang

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

Kinetic:       +605.875514
Potential:     -654.795574
External:        +0.000000
XC:            -5770.701914
Entropy (-ST):   -0.664701
Local:           -0.974459
--------------------------
Free energy:   -5821.261134
Extrapolated:  -5820.928783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.46331    1.77256
  0   430      0.78209    0.48669
  0   431      0.86919    0.23725
  0   432      0.92800    0.13911

  1   429      0.24014    1.97283
  1   430      0.33491    1.93138
  1   431      0.47076    1.75711
  1   432      0.51853    1.63548


Fermi level: 0.66864

No gap

Forces in eV/Ang:
  0 Cu    0.00254    0.07041    0.00113
  1 Cu   -0.04061   -0.00393    0.07389
  2 Cu    0.03893   -0.03969    0.04516
  3 Cu   -0.17502    0.08489   -0.00777
  4 Cu    0.00801    0.01279    0.01227
  5 Cu   -0.00429    0.00051    0.10268
  6 Cu   -0.00514   -0.00036    0.06257
  7 Cu   -0.03122   -0.02098   -0.00964
  8 Cu   -0.00459   -0.00481    0.03501
  9 Cu   -0.00322    0.00634    0.03107
 10 Cu   -0.00565    0.00634    0.02318
 11 Cu   -0.00826   -0.01120    0.03605
 12 Cu   -0.00302    0.01543   -0.01584
 13 Cu    0.00995    0.01242   -0.06378
 14 Cu   -0.00096    0.01041   -0.03669
 15 Cu   -0.00044    0.00791   -0.02883
 16 Cu    0.01483    0.00804   -0.07395
 17 Cu    0.03812   -0.03834   -0.06210
 18 Cu    0.01422   -0.10504    0.02089
 19 Cu    0.00162    0.02474   -0.03673
 20 Cu    0.02509   -0.05830   -0.02898
 21 Cu    0.00797   -0.07670    0.09202
 22 Cu   -0.14846   -0.06677    0.08209
 23 Cu    0.14298    0.05426   -0.06520
 24 Cu   -0.00488    0.07782   -0.08898
 25 Cu    0.10141    0.01889    0.06683
 26 Cu   -0.14522   -0.05645    0.06862
 27 Cu    0.16261   -0.08406    0.54024
 28 Cu    0.01888    0.06230    0.07160
 29 Cu   -0.01485   -0.00794    0.07410
 30 Cu    0.00992   -0.00754    0.04557
 31 Cu   -0.01386    0.10679   -0.02005
 32 Cu   -0.00908   -0.01277    0.06294
 33 Cu   -0.00274   -0.00855    0.00632
 34 Cu    0.00101   -0.00776    0.02834
 35 Cu    0.01228   -0.00543    0.02936
 36 Cu   -0.01064   -0.01507   -0.02317
 37 Cu    0.00508    0.00490   -0.03550
 38 Cu   -0.01308    0.00040   -0.05245
 39 Cu    0.00623   -0.00617   -0.02465
 40 Cu    0.00474   -0.00059   -0.10351
 41 Cu   -0.01113   -0.00770    0.08547
 42 Cu    0.03212    0.02186    0.01182
 43 Cu    0.00114   -0.02891   -0.08736
 44 Cu    0.02757    0.13848    0.06674
 45 Cu   -0.00046   -0.06792    0.00600
 46 Cu   -0.04981    0.00906   -0.01367
 47 Cu   -0.03785    0.04196   -0.04317
 48 Cu   -0.02408   -0.13962   -0.06730
 49 Cu    0.05184   -0.01005    0.01393
 50 Cu    0.01101    0.00827   -0.07953
 51 Cu   -0.00057    0.02883    0.08689
 52 Cu    0.01081    0.01539    0.02203
 53 Cu    0.01336   -0.00062    0.05191
 54 Cu    0.00298    0.00861   -0.00755
 55 Cu   -0.01216    0.00563   -0.03000
 56 Cu   -0.02000   -0.06084   -0.07131
 57 Cu   -0.01004    0.00728   -0.04591
 58 Cu   -0.09980   -0.01807   -0.06540
 59 Cu   -0.16560    0.08165   -0.53761
 60 Cu   -0.02459    0.05809    0.02900
 61 Cu    0.15116    0.06524   -0.08394
 62 Cu   -0.03723    0.03916    0.06248
 63 Cu   -0.00081   -0.02457    0.03646
 64 Cu    0.00351   -0.01520    0.01514
 65 Cu    0.00155   -0.01060    0.03623
 66 Cu    0.00377   -0.00596   -0.03241
 67 Cu    0.00915    0.01063   -0.03656
 68 Cu   -0.00813   -0.01226   -0.01283
 69 Cu    0.00489    0.00012   -0.06243
 70 Cu    0.03870    0.00502   -0.07326
 71 Cu    0.17200   -0.08107    0.01598
 72 Cl   -0.14222    0.23268    0.10832
 73 Cl   -0.16425   -0.04820    0.07159
 74 Cl    0.21313    0.00293    0.02337
 75 Cl    0.02829    0.08055   -0.08065
 76 Cl    0.08868   -0.07490    0.12195
 77 Cl    0.14116   -0.22790   -0.11408
 78 Cl    0.16294    0.04684   -0.07785
 79 Cl   -0.08798    0.06294   -0.13610
 80 Cl   -0.02982   -0.08454    0.07604
 81 Cl   -0.21154   -0.00203   -0.02399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.808743    0.072336    9.893870    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.542712    1.905679   11.216922    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.197864    1.860966   11.288252    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.119606    0.059188    9.953155    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.263769    0.027884   12.520582    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202084    1.852483   13.893872    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.582630    1.841730   13.864741    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891759    0.008063   12.510674    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893152   -0.001818   15.179298    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584630    1.848876   16.529006    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.207193    1.851433   16.541078    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275961    0.007349   15.176894    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.281470   -0.003740   17.859065    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210975    1.848658   19.212448    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589330    1.848993   19.215786    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897899   -0.000488   17.855458    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.902426    0.006689   20.503464    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.616540    1.859777   21.877741    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.225716    1.846741   21.824406    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277125    0.012679   20.512226    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.297305    0.061800   23.105950    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.166910    1.866811   24.438730    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.529952    1.768441   24.677164    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.918342    0.029863   23.093906    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.937574    3.686004    9.955787    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.539032    5.518628   11.211978    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.183519    5.520577   11.300158    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.323639    3.762746    9.622212    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.285974    3.687657   12.481020    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.200471    5.544429   13.889486    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.576496    5.556717   13.838667    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.876904    3.704369   12.568738    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891840    3.702309   15.180764    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586982    5.550910   16.520146    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.204831    5.551439   16.537636    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278514    3.698698   15.162242    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280217    3.699714   17.857705    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.209732    5.552837   19.213787    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.589267    5.542789   19.187508    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895488    3.699518   17.852116    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.900959    3.698076   20.499011    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587505    5.551736   21.815270    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.210819    5.542676   21.882352    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.282993    3.688188   20.531971    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.310578    3.601425   23.213511    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.293304    5.480910   24.501324    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.758310    5.663160   24.327681    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.903472    3.689730   23.104688    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.791707    1.949153   11.180484    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.341622   -0.113655   10.066258    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.515599   -0.000921   12.577808    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819771    1.862492   13.861110    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822549    1.851198   16.535239    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513586    0.008251   15.205045    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.515768    0.000050   17.873019    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.824511    1.852251   19.230710    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.816681    1.863841   21.912434    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.526503   -0.005695   20.554078    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.563061    0.032443   23.181542    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.778763    1.788404   24.768511    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.805237    5.489003   11.286514    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.575231    3.782189    9.716888    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.484928    3.691884   12.516244    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825670    5.538353   13.880367    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821310    5.554702   16.533918    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513612    3.702054   15.177401    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.518152    3.701989   17.864010    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.826880    5.543662   19.216140    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.838765    5.523184   21.871787    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.520239    3.708892   20.528034    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.559180    3.645810   23.176054    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.977871    5.495103   24.440767    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.678773    4.540886   25.917431    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.708460    3.496033   25.889649    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.100191    1.598652   26.634065    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.698483   -0.030728   25.765985    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.751419   -0.524090   25.724970    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.415401    1.019583    8.480864    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.390441    2.058978    8.505845    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.351861    6.082101    8.667608    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.405390    5.576388    8.627523    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.011770    3.955933    7.759606    ( 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 07:51:11 -5824.201877  -2.07
iter:   2 07:52:26 -5825.493651  -1.89  -1.94
iter:   3 07:53:40 -5821.303949  -2.40  -2.06
iter:   4 07:54:58 -5821.445382  -3.44  -2.58
iter:   5 07:56:27 -5821.033806c -3.98  -2.52
iter:   6 07:57:51 -5821.012480  -3.59  -2.88
iter:   7 07:59:07 -5820.999225c -4.49  -3.07
iter:   8 08:00:22 -5820.988409c -4.41  -3.22
iter:   9 08:01:38 -5820.988293c -4.97  -3.38
iter:  10 08:03:19 -5820.992377c -5.07  -3.46
iter:  11 08:04:52 -5820.988063c -5.26  -3.38
iter:  12 08:06:20 -5820.987187c -6.04  -3.70
iter:  13 08:07:49 -5820.985842c -5.56  -3.80
iter:  14 08:09:04 -5820.986170c -5.60  -3.95
iter:  15 08:10:20 -5820.986080c -6.56  -4.11c
iter:  16 08:11:40 -5820.985944c -6.10  -4.21c
iter:  17 08:13:02 -5820.985899c -6.84  -4.27c
iter:  18 08:14:17 -5820.985795c -6.53  -4.19c
iter:  19 08:15:32 -5820.985861c -7.48c -4.47c

Converged after 19 iterations.

Dipole moment: (-78.667106, 3.453240, -0.001425) |e|*Ang

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

Kinetic:       +614.139211
Potential:     -661.423570
External:        +0.000000
XC:            -5772.413437
Entropy (-ST):   -0.659385
Local:           -0.958373
--------------------------
Free energy:   -5821.315553
Extrapolated:  -5820.985861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.52379    1.77492
  0   430      0.83661    0.51341
  0   431      0.92732    0.24472
  0   432      0.98660    0.14311

  1   429      0.30279    1.97256
  1   430      0.39235    1.93411
  1   431      0.52972    1.76281
  1   432      0.57992    1.63626


Fermi level: 0.73030

No gap

Forces in eV/Ang:
  0 Cu    0.07283    0.10675    0.14297
  1 Cu   -0.01138   -0.04545    0.14486
  2 Cu    0.01971    0.01701    0.01405
  3 Cu   -0.22326    0.15493    0.18095
  4 Cu   -0.00015   -0.01974   -0.03065
  5 Cu   -0.01758   -0.01557    0.06140
  6 Cu    0.03084    0.01569    0.03806
  7 Cu   -0.02777   -0.00241   -0.00025
  8 Cu   -0.00518   -0.01734    0.04189
  9 Cu   -0.00358    0.00346    0.03000
 10 Cu   -0.00722    0.01036    0.02601
 11 Cu   -0.00536   -0.03234    0.05397
 12 Cu   -0.00588    0.01721   -0.01369
 13 Cu    0.01881    0.01841   -0.09133
 14 Cu   -0.00132    0.00221   -0.09223
 15 Cu   -0.00016    0.00825   -0.02636
 16 Cu   -0.01060   -0.06912   -0.07300
 17 Cu   -0.02464    0.03721   -0.01553
 18 Cu   -0.01085   -0.02513    0.09284
 19 Cu    0.02209   -0.03779   -0.02295
 20 Cu   -0.05276   -0.05350   -0.07632
 21 Cu   -0.17084   -0.27527   -0.21211
 22 Cu   -0.17020    0.05191   -0.11161
 23 Cu    0.20189    0.11843   -0.07837
 24 Cu    0.16801    0.27669    0.21113
 25 Cu    0.08375    0.07710    0.09856
 26 Cu   -0.20005   -0.11464    0.07806
 27 Cu    0.09097   -0.11653    0.66550
 28 Cu   -0.07503    0.02037    0.05525
 29 Cu    0.00973    0.06936    0.07583
 30 Cu    0.00115    0.04376    0.07752
 31 Cu    0.00815    0.02236   -0.08940
 32 Cu   -0.01772   -0.01906    0.08921
 33 Cu   -0.00461   -0.00468   -0.00945
 34 Cu    0.00099   -0.00784    0.02526
 35 Cu    0.02111   -0.00002    0.07336
 36 Cu   -0.01337   -0.01911   -0.03505
 37 Cu    0.00543    0.01676   -0.04270
 38 Cu   -0.00809    0.02513   -0.00224
 39 Cu    0.00806   -0.01039   -0.02770
 40 Cu    0.01660    0.01781   -0.06179
 41 Cu   -0.02123   -0.00152   -0.00461
 42 Cu    0.02864    0.00345    0.00269
 43 Cu    0.02776   -0.00950   -0.03409
 44 Cu    0.06813    0.06232    0.01078
 45 Cu   -0.08164   -0.11189   -0.14498
 46 Cu   -0.09255   -0.11462   -0.03109
 47 Cu   -0.01449   -0.01534   -0.00978
 48 Cu   -0.07333   -0.05102   -0.00354
 49 Cu    0.09092    0.10982    0.03123
 50 Cu    0.01934    0.00131    0.00380
 51 Cu   -0.02651    0.01231    0.03233
 52 Cu    0.01374    0.01911    0.03401
 53 Cu    0.00843   -0.02619    0.00484
 54 Cu    0.00516    0.00475    0.00741
 55 Cu   -0.02141    0.00007   -0.07426
 56 Cu    0.07270   -0.02268   -0.05719
 57 Cu   -0.00165   -0.04267   -0.07605
 58 Cu   -0.08535   -0.07529   -0.10619
 59 Cu   -0.05705    0.11279   -0.61962
 60 Cu    0.05301    0.05318    0.07627
 61 Cu    0.16762   -0.05321    0.11233
 62 Cu    0.03098   -0.04332    0.01226
 63 Cu   -0.02056    0.03778    0.02405
 64 Cu    0.00613   -0.01670    0.01263
 65 Cu    0.00170   -0.00253    0.09153
 66 Cu    0.00400   -0.00305   -0.03094
 67 Cu    0.00612    0.03101   -0.05562
 68 Cu    0.00167    0.01846    0.03447
 69 Cu   -0.03074   -0.01447   -0.03880
 70 Cu    0.01225    0.05080   -0.14431
 71 Cu    0.24191   -0.17279   -0.19354
 72 Cl   -0.09848    0.11473    0.21457
 73 Cl   -0.08873    0.12861    0.38876
 74 Cl    0.16435    0.00870    0.21902
 75 Cl    0.10993    0.05938    0.08393
 76 Cl    0.05015    0.17392    0.39345
 77 Cl    0.09634   -0.11787   -0.21811
 78 Cl    0.08729   -0.13191   -0.39114
 79 Cl   -0.05200   -0.15961   -0.37960
 80 Cl   -0.11041   -0.06027   -0.08642
 81 Cl   -0.19236   -0.00324   -0.26239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.806918    0.097011    9.912904    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.535412    1.916885   11.227443    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201353    1.856994   11.304150    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.092472    0.074786    9.980142    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.265341    0.031664   12.538065    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201634    1.852972   13.913419    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.579984    1.840214   13.877416    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.884557    0.005088   12.519643    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892305   -0.002498   15.185826    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583931    1.850563   16.534682    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.206087    1.852182   16.545073    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.274127    0.004524   15.182610    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.281093   -0.000381   17.856499    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212567    1.851800   19.200722    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589496    1.852083   19.212686    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897278    0.000441   17.851501    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905673    0.011205   20.486176    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.627348    1.852469   21.862740    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.230068    1.830807   21.814762    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276993    0.022386   20.505477    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.307713    0.054573   23.102030    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.173259    1.846764   24.443515    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.514068    1.751399   24.682557    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.939364    0.040929   23.073809    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.932153    3.706125    9.951873    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.551940    5.518147   11.223138    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.162098    5.509137   11.321057    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.386462    3.745696    9.751519    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.290441    3.700792   12.498083    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.197255    5.539964   13.906783    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.578153    5.553941   13.847338    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872633    3.720596   12.578537    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.890452    3.699121   15.192286    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586060    5.548744   16.521012    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205580    5.550567   16.541378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.281217    3.697648   15.164250    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278013    3.696472   17.855025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.210729    5.553523   19.207109    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586278    5.542067   19.175125    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896711    3.698820   17.847786    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.901545    3.697443   20.479186    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585519    5.548898   21.814850    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.218133    5.545768   21.874005    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.282094    3.679267   20.516039    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.316376    3.620424   23.219411    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.295421    5.456826   24.484057    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.757661    5.663696   24.318525    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.900261    3.694290   23.089311    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.786451    1.929755   11.174537    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.343065   -0.113822   10.075337    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.517641    0.002028   12.579531    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820804    1.871280   13.876901    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.824831    1.854533   16.537616    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.516729    0.008936   15.217122    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.516772    0.002265   17.871867    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.821914    1.853359   19.228492    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.812015    1.851107   21.895489    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.524872   -0.003013   20.545280    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.550426    0.033371   23.170661    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.715321    1.805020   24.639336    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.795044    5.496259   11.290512    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.592223    3.798981    9.711183    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.474073    3.699550   12.531678    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825979    5.528729   13.886950    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.821806    5.551442   16.536301    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513656    3.698946   15.180441    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.518976    3.700399   17.858002    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.828947    5.546408   19.210319    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.837166    5.519397   21.854120    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.522868    3.710311   20.515239    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.566117    3.634941   23.165931    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.004815    5.479495   24.414348    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.659849    4.628969   25.972847    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.662117    3.492049   25.939988    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.140068    1.602775   26.603351    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.723802   -0.020031   25.781294    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.750156   -0.553945   25.781824    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.433732    0.932397    8.426334    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.436874    2.062363    8.455709    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.352520    6.110184    8.610110    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.379862    5.564392    8.612352    ( 0.0000,  0.0000,  0.0000)
  81 Cl     6.971920    3.951852    7.790657    ( 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 08:17:34 -5831.188267  -1.53
iter:   2 08:18:56 -5824.011454  -1.70  -1.85
iter:   3 08:20:12 -5821.587911  -2.73  -2.13
iter:   4 08:21:29 -5821.446286  -3.54  -2.42
iter:   5 08:22:54 -5821.504345c -3.42  -2.49
iter:   6 08:24:20 -5821.165126c -3.33  -2.49
iter:   7 08:25:42 -5821.123466c -3.69  -2.85
iter:   8 08:27:04 -5821.123816c -4.33  -3.05
iter:   9 08:28:35 -5821.115212c -4.50  -3.13
iter:  10 08:30:02 -5821.117812c -5.05  -3.38
iter:  11 08:31:19 -5821.116419c -5.40  -3.40
iter:  12 08:32:35 -5821.113694c -5.45  -3.45
iter:  13 08:33:51 -5821.113061c -5.02  -3.61
iter:  14 08:35:07 -5821.112963c -6.33  -3.78
iter:  15 08:36:24 -5821.112293c -5.86  -3.87
iter:  16 08:37:51 -5821.112652c -5.93  -4.00c
iter:  17 08:39:08 -5821.112532c -6.71  -4.20c
iter:  18 08:40:24 -5821.112442c -6.53  -4.29c
iter:  19 08:41:39 -5821.112424c -7.87c -4.35c

Converged after 19 iterations.

Dipole moment: (-81.412726, -1.144276, -0.001137) |e|*Ang

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

Kinetic:       +602.681446
Potential:     -652.175464
External:        +0.000000
XC:            -5770.253551
Entropy (-ST):   -0.668833
Local:           -1.030438
--------------------------
Free energy:   -5821.446840
Extrapolated:  -5821.112424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.41205    1.79741
  0   430      0.72953    0.54111
  0   431      0.81549    0.27142
  0   432      0.87718    0.15622

  1   429      0.21002    1.97055
  1   430      0.28464    1.93888
  1   431      0.43087    1.76049
  1   432      0.47918    1.63860


Fermi level: 0.63034

No gap

Forces in eV/Ang:
  0 Cu   -0.05892    0.01139   -0.06270
  1 Cu    0.08177   -0.10371    0.17830
  2 Cu   -0.03649    0.09706   -0.02214
  3 Cu    0.10400   -0.11209   -0.08998
  4 Cu   -0.00578   -0.04879   -0.06024
  5 Cu   -0.03011   -0.02784   -0.01397
  6 Cu    0.05846    0.03248    0.01147
  7 Cu    0.00491    0.03507    0.01464
  8 Cu   -0.00417   -0.01694    0.03688
  9 Cu   -0.00142   -0.01096    0.01788
 10 Cu   -0.00028   -0.00114    0.01921
 11 Cu   -0.00146   -0.02937    0.05227
 12 Cu   -0.00479    0.00772   -0.01438
 13 Cu    0.01462    0.01058   -0.06438
 14 Cu    0.00078   -0.01599   -0.12495
 15 Cu   -0.00231    0.00036   -0.02699
 16 Cu   -0.03443   -0.12617   -0.05250
 17 Cu   -0.09719    0.11018    0.05423
 18 Cu   -0.01612    0.12664    0.08569
 19 Cu    0.03739   -0.10229   -0.01462
 20 Cu   -0.09534   -0.03489   -0.12046
 21 Cu   -0.26913   -0.08681   -0.05412
 22 Cu   -0.16231    0.06770   -0.09603
 23 Cu    0.05692   -0.01095    0.04024
 24 Cu    0.25883    0.08392    0.04711
 25 Cu    0.00131    0.24911    0.04056
 26 Cu   -0.04794    0.02290   -0.04526
 27 Cu   -0.48035   -0.00648   -0.19900
 28 Cu   -0.16113   -0.05126    0.02759
 29 Cu    0.03367    0.12595    0.05750
 30 Cu   -0.01120    0.08401    0.10414
 31 Cu    0.01099   -0.13261   -0.08017
 32 Cu   -0.01386   -0.01125    0.06204
 33 Cu   -0.00474    0.00468   -0.00580
 34 Cu    0.00298    0.00000    0.02496
 35 Cu    0.01707    0.01005    0.09855
 36 Cu   -0.00418   -0.00453   -0.03885
 37 Cu    0.00413    0.01653   -0.03737
 38 Cu    0.00168    0.03762    0.05107
 39 Cu    0.00111    0.00089   -0.02167
 40 Cu    0.02863    0.03191    0.01584
 41 Cu    0.00465    0.02302   -0.07547
 42 Cu   -0.00395   -0.03357   -0.01237
 43 Cu    0.04315    0.03298    0.03822
 44 Cu    0.11991   -0.10259   -0.12296
 45 Cu    0.04513   -0.02245    0.05098
 46 Cu   -0.03171   -0.09735    0.12028
 47 Cu    0.04308   -0.09753    0.02669
 48 Cu   -0.13062    0.11994    0.13426
 49 Cu    0.01900    0.08426   -0.10712
 50 Cu   -0.00729   -0.02472    0.06633
 51 Cu   -0.04180   -0.02860   -0.03954
 52 Cu    0.00495    0.00406    0.03702
 53 Cu   -0.00132   -0.03847   -0.04616
 54 Cu    0.00567   -0.00470    0.00288
 55 Cu   -0.01737   -0.01031   -0.09987
 56 Cu    0.15987    0.04720   -0.03050
 57 Cu    0.01084   -0.08221   -0.10155
 58 Cu   -0.00565   -0.24996   -0.05037
 59 Cu    0.50876    0.00705    0.22301
 60 Cu    0.09342    0.03526    0.12158
 61 Cu    0.15706   -0.06763    0.09556
 62 Cu    0.10559   -0.11850   -0.05862
 63 Cu   -0.03635    0.10188    0.01695
 64 Cu    0.00509   -0.00729    0.01227
 65 Cu   -0.00072    0.01581    0.12345
 66 Cu    0.00167    0.01116   -0.01932
 67 Cu    0.00176    0.02851   -0.05457
 68 Cu    0.00812    0.04708    0.06670
 69 Cu   -0.05826   -0.03017   -0.01160
 70 Cu   -0.07868    0.11027   -0.17789
 71 Cu   -0.07689    0.08818    0.06934
 72 Cl   -0.03949    0.03356    0.12278
 73 Cl   -0.11789    0.02265    0.11158
 74 Cl   -0.29461    0.16162   -0.38903
 75 Cl    0.10237    0.02115   -0.11097
 76 Cl    0.18509    0.06529   -0.04630
 77 Cl    0.04356   -0.03766   -0.13416
 78 Cl    0.11807   -0.02422   -0.10895
 79 Cl   -0.18144   -0.03905    0.07081
 80 Cl   -0.10533   -0.01887    0.11094
 81 Cl    0.27694   -0.15999    0.36719

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.801903    0.105096    9.914546    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.538757    1.908606   11.242593    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.200174    1.862447   11.302311    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.089225    0.069723    9.985435    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.264883    0.028601   12.532111    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.199124    1.850103   13.913790    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584822    1.842417   13.878069    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.883662    0.007164   12.518739    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.891764   -0.004354   15.188793    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583737    1.849882   16.536346    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.205791    1.852246   16.546945    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.273714    0.001797   15.186858    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280578    0.000728   17.855529    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.214125    1.853146   19.194557    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589529    1.851313   19.202157    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897057    0.000679   17.849071    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.903376    0.000754   20.481701    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.621311    1.861403   21.867158    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.229387    1.838543   21.822616    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.280150    0.014760   20.504942    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.301217    0.050372   23.090522    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.146862    1.836126   24.431126    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.495698    1.753062   24.674275    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.950729    0.043302   23.073203    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.957767    3.716659    9.963990    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.554611    5.537640   11.227817    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.151409    5.507730   11.321397    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.359115    3.744163    9.762279    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277429    3.697780   12.500456    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.199530    5.550403   13.911734    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.577612    5.560886   13.854211    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872907    3.712447   12.571248    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.889017    3.697719   15.198271    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585508    5.548707   16.519597    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205882    5.550388   16.543618    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.283143    3.697984   15.171809    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277225    3.695615   17.851885    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.211309    5.555364   19.204122    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585903    5.545091   19.179374    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897095    3.698766   17.845670    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.903991    3.700665   20.479054    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584875    5.550247   21.811999    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.219188    5.543796   21.875224    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.285870    3.681146   20.519779    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.328966    3.613099   23.215180    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.299415    5.447963   24.481808    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.758328    5.656349   24.321787    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.901972    3.688842   23.091618    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.773135    1.938562   11.179856    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.341042   -0.107880   10.073673    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.518094    0.000532   12.581794    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.817210    1.869786   13.873071    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.825685    1.855393   16.540518    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.517160    0.005849   15.213305    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.517404    0.002327   17.872986    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819996    1.853025   19.220795    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.824907    1.853808   21.892942    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.525430   -0.009800   20.538665    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.547460    0.013783   23.165221    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.745843    1.806308   24.632165    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.801398    5.500478   11.302039    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.610313    3.797117    9.719549    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.480875    3.689928   12.527003    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822971    5.536317   13.887670    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822367    5.550397   16.537018    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513678    3.699713   15.190850    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519216    3.701131   17.856144    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.829442    5.549054   19.205841    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.837839    5.522319   21.860587    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.518079    3.708293   20.514613    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.562920    3.643808   23.150797    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.010211    5.482702   24.407490    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.652823    4.653754   25.987558    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.632549    3.492497   25.956269    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.123402    1.619073   26.550260    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.743016   -0.014024   25.770629    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.763084   -0.561144   25.781568    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.441165    0.907780    8.409814    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.466287    2.061649    8.439138    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.340068    6.119259    8.611568    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.360444    5.558364    8.622525    ( 0.0000,  0.0000,  0.0000)
  81 Cl     6.986439    3.935769    7.840007    ( 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 08:43:41 -5821.467517  -2.47
iter:   2 08:45:07 -5821.463968  -3.61  -2.67
iter:   3 08:46:24 -5821.733244c -3.46  -2.65
iter:   4 08:47:41 -5821.296822  -3.43  -2.50
iter:   5 08:48:58 -5821.265410  -4.08  -2.95
iter:   6 08:50:14 -5821.245943c -4.40  -3.19
iter:   7 08:51:31 -5821.244618c -4.90  -3.36
iter:   8 08:53:06 -5821.245468c -5.03  -3.46
iter:   9 08:54:23 -5821.245471c -5.35  -3.58
iter:  10 08:55:39 -5821.244178c -5.69  -3.70
iter:  11 08:56:57 -5821.242894c -5.77  -3.82
iter:  12 08:58:22 -5821.243064c -5.54  -3.91
iter:  13 09:00:02 -5821.243074c -6.13  -4.03c
iter:  14 09:01:40 -5821.243071c -6.35  -4.10c
iter:  15 09:03:11 -5821.242866c -6.54  -4.16c
iter:  16 09:04:36 -5821.242804c -6.77  -4.24c
iter:  17 09:05:52 -5821.242896c -6.33  -4.27c
iter:  18 09:07:25 -5821.242752c -6.96  -4.44c
iter:  19 09:08:49 -5821.242781c -7.75c -4.56c

Converged after 19 iterations.

Dipole moment: (-80.150245, -0.366499, 0.002604) |e|*Ang

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

Kinetic:       +604.058536
Potential:     -653.427064
External:        +0.000000
XC:            -5770.564424
Entropy (-ST):   -0.667820
Local:           -0.975919
--------------------------
Free energy:   -5821.576691
Extrapolated:  -5821.242781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.41800    1.80128
  0   430      0.73758    0.54125
  0   431      0.82360    0.27136
  0   432      0.88446    0.15739

  1   429      0.22072    1.96978
  1   430      0.29294    1.93876
  1   431      0.43718    1.76421
  1   432      0.48520    1.64470


Fermi level: 0.63844

No gap

Forces in eV/Ang:
  0 Cu   -0.05325    0.03157   -0.10957
  1 Cu    0.03982   -0.03098    0.09308
  2 Cu   -0.03946    0.04224   -0.02301
  3 Cu    0.06527   -0.03005   -0.08984
  4 Cu   -0.01281   -0.00659    0.01143
  5 Cu   -0.01503   -0.00460   -0.00248
  6 Cu    0.01154    0.01681    0.04258
  7 Cu    0.02823    0.03762    0.03983
  8 Cu   -0.00345    0.00698    0.03569
  9 Cu    0.00066   -0.01477    0.00008
 10 Cu    0.00638   -0.01399    0.00373
 11 Cu   -0.00227    0.00866    0.02758
 12 Cu   -0.00052   -0.00530   -0.01020
 13 Cu   -0.00482   -0.00698   -0.00888
 14 Cu    0.00402   -0.01286   -0.05280
 15 Cu    0.00013   -0.00678   -0.01858
 16 Cu   -0.01058   -0.03142   -0.01616
 17 Cu   -0.02386    0.01364   -0.00823
 18 Cu    0.01745    0.05636   -0.00408
 19 Cu    0.01894   -0.04249   -0.03895
 20 Cu   -0.02758   -0.04599   -0.08319
 21 Cu   -0.05693    0.04632    0.08618
 22 Cu    0.01785    0.04503   -0.19036
 23 Cu   -0.06142   -0.07656    0.01326
 24 Cu    0.05693   -0.04966   -0.09210
 25 Cu   -0.03060    0.11940    0.02181
 26 Cu    0.06058    0.07441   -0.01041
 27 Cu   -0.15281   -0.02690    0.01348
 28 Cu   -0.04784   -0.01319    0.03608
 29 Cu    0.01110    0.03037    0.01764
 30 Cu   -0.00338    0.02047    0.06492
 31 Cu   -0.01764   -0.05556    0.00430
 32 Cu    0.00467    0.00697    0.00995
 33 Cu    0.00117    0.00460    0.01998
 34 Cu    0.00029    0.00659    0.02046
 35 Cu   -0.00224    0.00687    0.04606
 36 Cu    0.00577    0.01364   -0.00855
 37 Cu    0.00355   -0.00651   -0.03459
 38 Cu    0.00169    0.00524    0.00553
 39 Cu   -0.00552    0.01393   -0.00249
 40 Cu    0.01504    0.00582    0.00509
 41 Cu    0.02956    0.00901   -0.02655
 42 Cu   -0.02851   -0.03621   -0.04085
 43 Cu    0.01040    0.02954   -0.01324
 44 Cu    0.03620   -0.00586   -0.09898
 45 Cu    0.05016   -0.03349    0.10461
 46 Cu   -0.01285   -0.06647    0.08054
 47 Cu    0.04033   -0.04337    0.02396
 48 Cu   -0.03666    0.00369    0.09625
 49 Cu    0.02366    0.07434   -0.09761
 50 Cu   -0.02898   -0.00904    0.02607
 51 Cu   -0.01020   -0.02903    0.01468
 52 Cu   -0.00506   -0.01388    0.00975
 53 Cu   -0.00096   -0.00479   -0.00363
 54 Cu   -0.00027   -0.00492   -0.01873
 55 Cu    0.00269   -0.00683   -0.04572
 56 Cu    0.04842    0.01412   -0.03535
 57 Cu    0.00325   -0.02008   -0.06435
 58 Cu    0.03212   -0.11781   -0.02093
 59 Cu    0.14416    0.02706   -0.02700
 60 Cu    0.02769    0.04539    0.08467
 61 Cu   -0.01120   -0.04331    0.17459
 62 Cu    0.02458   -0.01319    0.00593
 63 Cu   -0.01911    0.04227    0.04073
 64 Cu    0.00106    0.00511    0.01137
 65 Cu   -0.00389    0.01315    0.05292
 66 Cu   -0.00042    0.01468    0.00114
 67 Cu    0.00193   -0.00814   -0.02711
 68 Cu    0.01313    0.00712   -0.01141
 69 Cu   -0.01153   -0.01612   -0.04126
 70 Cu   -0.03629    0.02863   -0.09101
 71 Cu   -0.07158    0.03231    0.08385
 72 Cl   -0.02918    0.03555    0.13653
 73 Cl   -0.12400   -0.03177   -0.02504
 74 Cl   -0.16549    0.11699   -0.04519
 75 Cl    0.04680    0.05302   -0.10309
 76 Cl    0.12639    0.07285   -0.05049
 77 Cl    0.02648   -0.05271   -0.11580
 78 Cl    0.12441    0.03186    0.02836
 79 Cl   -0.12324   -0.06812    0.05190
 80 Cl   -0.05008   -0.05036    0.10542
 81 Cl    0.16327   -0.11367    0.06481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.791996    0.116929    9.898576    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.544947    1.901566   11.266435    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.194547    1.870388   11.301624    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.092123    0.066481    9.974378    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.263131    0.026875   12.533279    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.195581    1.848357   13.918135    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588333    1.845826   13.887941    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.886197    0.013182   12.525199    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.890840   -0.004279   15.196909    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583619    1.847693   16.538568    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.206417    1.850401   16.549420    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.272857    0.001359   15.194325    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280188    0.001053   17.852746    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.214469    1.853260   19.187872    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.590124    1.849527   19.188505    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896885    0.000016   17.843969    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901326   -0.007891   20.473306    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.616829    1.865791   21.864947    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.232420    1.846686   21.825298    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.284360    0.006521   20.496850    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.295647    0.039839   23.071627    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.128529    1.833568   24.442864    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.487153    1.757661   24.644021    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.951185    0.034991   23.071550    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.975923    3.718679    9.951375    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.554624    5.564468   11.235954    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.151036    5.516051   11.323499    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.336142    3.735509    9.793542    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.265352    3.697121   12.510114    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201640    5.558896   13.920556    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.577100    5.566566   13.869672    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.869678    3.704288   12.568863    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.888738    3.697569   15.204992    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585286    5.549025   16.522471    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.206176    5.551054   16.548895    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284164    3.698996   15.183004    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277342    3.696635   17.848173    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.212285    5.555352   19.196127    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585466    5.547176   19.179488    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896659    3.700612   17.843220    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.907522    3.702732   20.475121    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.588735    5.551812   21.808129    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.216702    5.538077   21.868837    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.289031    3.684855   20.515281    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.340572    3.613996   23.199030    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.308408    5.435561   24.497044    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.755755    5.644581   24.336289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.908032    3.680849   23.092754    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.761240    1.937923   11.196034    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.344872   -0.095463   10.057174    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.514237   -0.001071   12.585593    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.814179    1.866305   13.877696    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.825718    1.854348   16.544264    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.517750    0.003792   15.213614    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.517810    0.001974   17.870123    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819054    1.852028   19.209556    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.836968    1.854534   21.883324    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.525927   -0.015369   20.523364    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.547598   -0.012752   23.156907    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.768840    1.814783   24.600579    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.806957    5.510937   11.321189    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.619913    3.792659    9.747350    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.485814    3.685353   12.528786    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.818835    5.544525   13.896072    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822877    5.550085   16.539840    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513156    3.701534   15.204445    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519412    3.703344   17.853971    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.830320    5.549513   19.198317    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.839727    5.524071   21.859619    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.514581    3.705058   20.504920    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.557262    3.650811   23.127343    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.007330    5.485391   24.417063    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.640578    4.679302   26.023318    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.595178    3.487856   25.965144    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.100126    1.643448   26.524671    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.759945   -0.000820   25.748881    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.790436   -0.554077   25.782441    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.453075    0.879789    8.376582    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.503645    2.066122    8.430633    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.313238    6.113479    8.611355    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.342891    5.545364    8.644440    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.008358    3.912055    7.866981    ( 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 09:10:54 -5823.474128  -2.19
iter:   2 09:12:17 -5821.916504  -2.41  -2.20
iter:   3 09:13:34 -5821.380730  -3.55  -2.46
iter:   4 09:14:50 -5821.357185  -4.06  -2.80
iter:   5 09:16:09 -5821.447971c -3.96  -2.96
iter:   6 09:17:25 -5821.337159c -4.16  -2.81
iter:   7 09:18:41 -5821.330490c -4.58  -3.32
iter:   8 09:19:57 -5821.331403c -5.20  -3.45
iter:   9 09:21:14 -5821.330253c -5.48  -3.55
iter:  10 09:22:31 -5821.330631c -5.44  -3.79
iter:  11 09:24:05 -5821.330016c -6.06  -3.85
iter:  12 09:25:32 -5821.329849c -6.29  -3.97
iter:  13 09:27:02 -5821.330116c -6.65  -4.05c
iter:  14 09:28:17 -5821.329626c -6.21  -4.01c
iter:  15 09:29:38 -5821.329743c -6.63  -4.30c
iter:  16 09:30:56 -5821.329681c -7.87c -4.46c

Converged after 16 iterations.

Dipole moment: (-78.522852, 0.168612, -0.002991) |e|*Ang

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

Kinetic:       +603.799551
Potential:     -653.227311
External:        +0.000000
XC:            -5770.595462
Entropy (-ST):   -0.666946
Local:           -0.972986
--------------------------
Free energy:   -5821.663154
Extrapolated:  -5821.329681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.41456    1.80094
  0   430      0.73645    0.53140
  0   431      0.82125    0.26835
  0   432      0.87498    0.16608

  1   429      0.21698    1.96981
  1   430      0.28772    1.93969
  1   431      0.42966    1.77218
  1   432      0.47873    1.65291


Fermi level: 0.63480

No gap

Forces in eV/Ang:
  0 Cu   -0.02959    0.02973   -0.07361
  1 Cu   -0.01778    0.00400    0.01305
  2 Cu   -0.01562   -0.01768   -0.02734
  3 Cu   -0.02085    0.09038    0.01040
  4 Cu   -0.01296    0.03719    0.03779
  5 Cu    0.01228    0.01714   -0.00652
  6 Cu   -0.03200   -0.00217    0.04282
  7 Cu    0.02270    0.01897    0.02364
  8 Cu    0.00262    0.01528    0.01868
  9 Cu    0.00145   -0.00217   -0.00780
 10 Cu    0.00673   -0.00613   -0.00861
 11 Cu   -0.00113    0.02586    0.00407
 12 Cu    0.00191   -0.01569   -0.00207
 13 Cu   -0.01924   -0.01971    0.02136
 14 Cu    0.00338   -0.00214    0.01517
 15 Cu    0.00174   -0.00811    0.00738
 16 Cu    0.01682    0.03939    0.02886
 17 Cu    0.03929   -0.05112   -0.05125
 18 Cu    0.01905   -0.05225   -0.01714
 19 Cu   -0.00271    0.00705   -0.04551
 20 Cu    0.02045   -0.05567   -0.03124
 21 Cu    0.06508    0.02542    0.02430
 22 Cu    0.04005    0.03450   -0.12050
 23 Cu   -0.06471   -0.06702   -0.00826
 24 Cu   -0.06241   -0.02400   -0.02108
 25 Cu   -0.01025   -0.01564    0.00582
 26 Cu    0.06613    0.06691    0.00593
 27 Cu    0.03345   -0.02474    0.10619
 28 Cu    0.03978    0.01605    0.03482
 29 Cu   -0.01609   -0.03954   -0.02815
 30 Cu    0.00146   -0.01898   -0.00294
 31 Cu   -0.01722    0.05444    0.01526
 32 Cu    0.01873    0.02027   -0.01882
 33 Cu    0.00325    0.00511    0.02642
 34 Cu   -0.00153    0.00795   -0.00492
 35 Cu   -0.02204    0.00284    0.00044
 36 Cu    0.00921    0.01371    0.01242
 37 Cu   -0.00249   -0.01493   -0.01707
 38 Cu    0.00757   -0.01911   -0.01913
 39 Cu   -0.00636    0.00618    0.01117
 40 Cu   -0.01130   -0.01761    0.00832
 41 Cu    0.03480   -0.02377    0.02769
 42 Cu   -0.02253   -0.01880   -0.02487
 43 Cu   -0.00579    0.01553   -0.03705
 44 Cu   -0.04181    0.09718   -0.05787
 45 Cu    0.03688   -0.02652    0.07671
 46 Cu   -0.03192   -0.09086    0.04185
 47 Cu    0.01399    0.01579    0.02561
 48 Cu    0.04618   -0.10205    0.05489
 49 Cu    0.01552    0.08021   -0.02028
 50 Cu   -0.03452    0.02332   -0.02948
 51 Cu    0.00524   -0.01658    0.03884
 52 Cu   -0.00845   -0.01334   -0.01051
 53 Cu   -0.00744    0.01980    0.01936
 54 Cu   -0.00281   -0.00514   -0.02368
 55 Cu    0.02260   -0.00257    0.00127
 56 Cu   -0.03819   -0.01527   -0.03471
 57 Cu   -0.00107    0.01935    0.00372
 58 Cu    0.01115    0.01494   -0.00262
 59 Cu   -0.03642    0.02409   -0.11166
 60 Cu   -0.02084    0.05614    0.03137
 61 Cu   -0.04647   -0.03204    0.12367
 62 Cu   -0.04185    0.05346    0.05114
 63 Cu    0.00211   -0.00683    0.04679
 64 Cu   -0.00098    0.01512    0.00407
 65 Cu   -0.00308    0.00248   -0.01382
 66 Cu   -0.00099    0.00184    0.00984
 67 Cu    0.00117   -0.02509   -0.00200
 68 Cu    0.01231   -0.03599   -0.04064
 69 Cu    0.03192    0.00196   -0.04062
 70 Cu    0.01824   -0.00702   -0.01169
 71 Cu    0.01772   -0.08382    0.00830
 72 Cl    0.02391    0.07799    0.05570
 73 Cl   -0.10937    0.00944   -0.02725
 74 Cl   -0.00870    0.08050   -0.00619
 75 Cl   -0.00814    0.07112   -0.07038
 76 Cl   -0.03203    0.08639   -0.04673
 77 Cl   -0.01470   -0.06714   -0.08143
 78 Cl    0.10856   -0.01220    0.02235
 79 Cl    0.03415   -0.09490    0.03084
 80 Cl    0.00421   -0.06862    0.06969
 81 Cl    0.01732   -0.08053    0.00809

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    Cl                 |  
 |    |  Cu   Clu     Cu |  
 |Cl  |            Cu    |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |  Cu  CuCu  CuCu  |  
 |    |                  |  
 |CuCuCuCu   Cu  CuCu    |  
 |    |  CuCuCuCu    Cu  |  
 |    |                  |  
 |Cu  Cu    Cu     Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |            Cu    |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul          Cl  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.774599    0.141741    9.881379    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.544873    1.899385   11.291042    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.188319    1.874238   11.302253    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.083130    0.076334    9.979954    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.260389    0.031719   12.542744    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.194051    1.848567   13.924546    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586961    1.847667   13.903483    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.888767    0.020339   12.534567    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.890163   -0.003061   15.206546    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583518    1.846191   16.540818    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.207457    1.848350   16.551495    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.271473    0.003201   15.201654    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279981    0.000210   17.849793    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212774    1.851825   19.182696    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591062    1.848767   19.178616    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896567   -0.001441   17.840046    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.902523   -0.010143   20.466007    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.621219    1.863481   21.855025    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.238812    1.844833   21.823487    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.287670    0.002620   20.483448    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.297144    0.022336   23.048047    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.117154    1.829458   24.450766    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.476656    1.756565   24.608718    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.950460    0.022213   23.063454    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.987553    3.722639    9.943638    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.555803    5.586957   11.244918    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.152292    5.529220   11.331610    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.337172    3.724225    9.863905    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.259403    3.700673   12.525357    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.200624    5.561048   13.928470    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.576968    5.569289   13.882776    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.863291    3.706349   12.570927    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.890530    3.699050   15.210480    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584989    5.549283   16.527551    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.206673    5.552552   16.553177    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.283021    3.699748   15.191849    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277937    3.698150   17.846044    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.213102    5.554240   19.186791    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585306    5.546440   19.175867    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895860    3.702706   17.841389    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.909246    3.702760   20.469295    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.595749    5.549156   21.807425    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.214314    5.531190   21.859687    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.291384    3.687482   20.506136    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.349618    3.626663   23.179889    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.326000    5.410770   24.514595    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.757614    5.626818   24.350355    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.914570    3.676853   23.092534    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.752506    1.925211   11.215271    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.340752   -0.079521   10.046185    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.507248    0.001444   12.586085    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.811979    1.863778   13.887111    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.825390    1.852917   16.546496    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.518116    0.004630   15.217643    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.518355    0.001740   17.865272    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820404    1.851358   19.200810    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.843075    1.851126   21.868113    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.526177   -0.017926   20.510559    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.546582   -0.035070   23.148086    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.768408    1.825620   24.530499    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.805382    5.528507   11.344931    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.630387    3.793957    9.781610    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.481624    3.687742   12.538523    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.815625    5.548456   13.909850    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.823359    5.550927   16.542933    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512428    3.702383   15.214439    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519692    3.704877   17.851883    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.831847    5.547766   19.191125    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.842561    5.519339   21.849986    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.516004    3.703339   20.489791    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.557672    3.652861   23.103322    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.016711    5.475321   24.412709    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.627452    4.756409   26.078186    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.514809    3.481059   25.982010    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.084419    1.683498   26.441770    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.791680    0.025161   25.718129    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.806318   -0.562228   25.781641    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.467423    0.803369    8.318867    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.583811    2.072061    8.413383    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.298056    6.121373    8.610629    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.310144    5.519357    8.675228    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.023773    3.872421    7.949545    ( 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 09:33:01 -5823.310100  -2.02
iter:   2 09:34:19 -5821.966277  -2.46  -2.20
iter:   3 09:35:43 -5821.498686  -3.63  -2.46
iter:   4 09:36:58 -5821.798720  -3.55  -2.73
iter:   5 09:38:14 -5821.462450c -3.68  -2.54
iter:   6 09:39:35 -5821.412493c -4.07  -2.89
iter:   7 09:40:58 -5821.405384c -4.43  -3.24
iter:   8 09:42:19 -5821.407426c -4.83  -3.31
iter:   9 09:43:35 -5821.406332c -5.45  -3.44
iter:  10 09:44:58 -5821.407613c -4.83  -3.57
iter:  11 09:46:31 -5821.406213c -5.27  -3.52
iter:  12 09:47:56 -5821.404176c -6.25  -3.66
iter:  13 09:49:12 -5821.404363c -6.06  -3.89
iter:  14 09:50:32 -5821.403887c -6.04  -4.01c
iter:  15 09:51:50 -5821.403810c -6.38  -4.20c
iter:  16 09:53:08 -5821.403684c -6.30  -4.27c
iter:  17 09:54:26 -5821.403819c -6.81  -4.28c
iter:  18 09:55:53 -5821.403853c -6.82  -4.21c
iter:  19 09:57:10 -5821.403675c -7.25  -4.34c
iter:  20 09:58:42 -5821.403765c -7.01  -4.57c
iter:  21 10:00:06 -5821.403758c -7.69c -4.76c

Converged after 21 iterations.

Dipole moment: (-77.037086, -3.056948, 0.001583) |e|*Ang

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

Kinetic:       +605.319106
Potential:     -654.443458
External:        +0.000000
XC:            -5770.999849
Entropy (-ST):   -0.667642
Local:           -0.945736
--------------------------
Free energy:   -5821.737579
Extrapolated:  -5821.403758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.40653    1.80503
  0   430      0.72882    0.53888
  0   431      0.81282    0.27470
  0   432      0.85993    0.18084

  1   429      0.21269    1.96938
  1   430      0.28227    1.93953
  1   431      0.41954    1.78089
  1   432      0.46960    1.66256


Fermi level: 0.62907

No gap

Forces in eV/Ang:
  0 Cu   -0.00107    0.01499   -0.04200
  1 Cu   -0.01723    0.00884   -0.01230
  2 Cu   -0.00877   -0.01929   -0.01757
  3 Cu   -0.02469    0.09671   -0.02177
  4 Cu   -0.00145    0.03104    0.05772
  5 Cu    0.01106    0.03358   -0.01513
  6 Cu   -0.02905    0.00520    0.03077
  7 Cu   -0.00049    0.00110    0.01400
  8 Cu    0.00727    0.01038   -0.00317
  9 Cu    0.00307    0.01552   -0.00301
 10 Cu   -0.00022    0.01172   -0.01083
 11 Cu    0.00430    0.01721   -0.00106
 12 Cu    0.00404   -0.01485    0.00175
 13 Cu   -0.01157   -0.02030    0.02890
 14 Cu    0.00219    0.00351    0.03784
 15 Cu    0.00230   -0.00241    0.03138
 16 Cu    0.02477    0.04451    0.04339
 17 Cu    0.04232   -0.05549   -0.05125
 18 Cu    0.01100   -0.08258   -0.01453
 19 Cu   -0.00917    0.01333   -0.03769
 20 Cu    0.02849   -0.04720   -0.00206
 21 Cu    0.13142    0.00648   -0.03709
 22 Cu    0.13035    0.05230   -0.19729
 23 Cu   -0.04847   -0.05781    0.01079
 24 Cu   -0.13060   -0.00773    0.03880
 25 Cu    0.00408   -0.05571   -0.00845
 26 Cu    0.04206    0.04770   -0.00712
 27 Cu    0.11376   -0.00977    0.12628
 28 Cu    0.05476    0.02874    0.04904
 29 Cu   -0.02435   -0.04369   -0.04603
 30 Cu   -0.00140   -0.01996   -0.03527
 31 Cu   -0.00777    0.08445    0.01183
 32 Cu    0.01130    0.02111   -0.02711
 33 Cu    0.00349    0.00313    0.01038
 34 Cu   -0.00187    0.00230   -0.03005
 35 Cu   -0.02103    0.00304   -0.00975
 36 Cu    0.00610    0.00157    0.01256
 37 Cu   -0.00690   -0.01028    0.00381
 38 Cu    0.01832   -0.01957   -0.01258
 39 Cu    0.00034   -0.01162    0.01313
 40 Cu   -0.00995   -0.03475    0.01384
 41 Cu    0.02909   -0.03370    0.01975
 42 Cu    0.00033   -0.00263   -0.01457
 43 Cu   -0.00239   -0.00529   -0.04839
 44 Cu   -0.05424    0.08256   -0.08338
 45 Cu    0.00458   -0.01225    0.04136
 46 Cu   -0.02526   -0.09265    0.02381
 47 Cu    0.00625    0.02085    0.01437
 48 Cu    0.05641   -0.08682    0.07677
 49 Cu    0.04269    0.10773   -0.04829
 50 Cu   -0.02731    0.03528   -0.01284
 51 Cu    0.00138    0.00368    0.04806
 52 Cu   -0.00553   -0.00117   -0.01105
 53 Cu   -0.01843    0.01990    0.01061
 54 Cu   -0.00321   -0.00283   -0.00843
 55 Cu    0.02141   -0.00258    0.01117
 56 Cu   -0.05368   -0.02817   -0.04871
 57 Cu    0.00208    0.02035    0.03448
 58 Cu   -0.00229    0.05512    0.00999
 59 Cu   -0.12113    0.01086   -0.13813
 60 Cu   -0.02639    0.04523    0.00094
 61 Cu   -0.13554   -0.05162    0.20205
 62 Cu   -0.04559    0.05758    0.05125
 63 Cu    0.00859   -0.01249    0.03646
 64 Cu   -0.00342    0.01442   -0.00028
 65 Cu   -0.00209   -0.00342   -0.03666
 66 Cu   -0.00233   -0.01572    0.00469
 67 Cu   -0.00431   -0.01681    0.00212
 68 Cu    0.00068   -0.03065   -0.05687
 69 Cu    0.02922   -0.00580   -0.03030
 70 Cu    0.01825   -0.01130    0.01190
 71 Cu    0.01464   -0.09145    0.02093
 72 Cl    0.07173    0.06954    0.05352
 73 Cl   -0.09067    0.06855   -0.00320
 74 Cl    0.00515    0.07823    0.18065
 75 Cl   -0.07473    0.07431   -0.03526
 76 Cl   -0.07978    0.08211   -0.07942
 77 Cl   -0.07670   -0.08535   -0.03199
 78 Cl    0.09057   -0.06782    0.00287
 79 Cl    0.07490   -0.08379    0.07282
 80 Cl    0.07624   -0.07079    0.03356
 81 Cl    0.00597   -0.07540   -0.17344

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    Cl                 |  
 |    |  Cu   Clu        |  
 |Cl  |            Cu Cu |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |CuCuCuCu   Cu  CuCu    |  
 |    |CuCuCuCuCu    Cu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |    |       Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |            Cu    |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul          Cl  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.759626    0.163096    9.866577    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.544809    1.897509   11.312220    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.182958    1.877551   11.302795    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.075391    0.084813    9.984754    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.258029    0.035888   12.550889    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.192735    1.848748   13.930065    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585780    1.849252   13.916860    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890979    0.026500   12.542630    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.889580   -0.002013   15.214840    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583431    1.844898   16.542754    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.208351    1.846584   16.553281    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.270282    0.004787   15.207962    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279803   -0.000515   17.847250    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.211314    1.850589   19.178242    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591869    1.848113   19.170105    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896293   -0.002694   17.836670    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.903554   -0.012081   20.459726    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.624997    1.861493   21.846486    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.244314    1.843239   21.821928    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.290519   -0.000737   20.471914    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.298432    0.007272   23.027753    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.107365    1.825921   24.457568    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.467621    1.755622   24.578335    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.949836    0.011215   23.056486    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.997563    3.726048    9.936979    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.556819    5.606313   11.252633    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.153374    5.540553   11.338591    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.338059    3.714514    9.924463    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.254283    3.703730   12.538475    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.199749    5.562901   13.935282    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.576855    5.571633   13.894053    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.857793    3.708123   12.572703    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892072    3.700325   15.215203    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584733    5.549505   16.531924    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.207101    5.553841   16.556861    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.282037    3.700396   15.199462    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278448    3.699454   17.844212    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.213805    5.553283   19.178756    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585168    5.545807   19.172750    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895172    3.704509   17.839814    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.910730    3.702784   20.464281    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.601786    5.546869   21.806819    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.212259    5.525262   21.851811    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.293409    3.689742   20.498265    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.357405    3.637566   23.163416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.341141    5.389434   24.529701    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.759213    5.611529   24.362462    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.920198    3.673414   23.092344    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.744990    1.914270   11.231828    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.337206   -0.065801   10.036728    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.501232    0.003608   12.586508    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.810086    1.861603   13.895214    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.825108    1.851685   16.548418    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.518431    0.005351   15.221110    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.518824    0.001538   17.861098    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.821566    1.850781   19.193283    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.848331    1.848192   21.855022    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.526393   -0.020127   20.499538    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.545708   -0.054279   23.140495    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.768037    1.834947   24.470184    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.804026    5.543628   11.365365    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.639402    3.795073    9.811097    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.478017    3.689798   12.546903    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.812862    5.551839   13.921709    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.823773    5.551652   16.545594    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511801    3.703114   15.223040    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519932    3.706196   17.850085    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.833161    5.546263   19.184936    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.845000    5.515267   21.841694    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.517229    3.701860   20.476770    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.558025    3.654625   23.082649    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.024785    5.466654   24.408962    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.616155    4.822772   26.125408    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.445638    3.475209   25.996527    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.070901    1.717967   26.370420    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.818994    0.047522   25.691662    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.819987   -0.569243   25.780952    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.479772    0.737598    8.269194    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.652807    2.077172    8.398536    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.284990    6.128168    8.610005    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.281960    5.496974    8.701727    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.037041    3.838310    8.020606    ( 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 10:02:09 -5822.842884  -2.15
iter:   2 10:03:24 -5821.845596  -2.58  -2.27
iter:   3 10:04:40 -5821.521514  -3.68  -2.52
iter:   4 10:05:55 -5822.019343  -3.48  -2.75
iter:   5 10:07:17 -5821.432583  -3.58  -2.45
iter:   6 10:08:40 -5821.422269  -4.33  -3.11
iter:   7 10:09:55 -5821.417061c -4.59  -3.29
iter:   8 10:11:13 -5821.419017c -4.84  -3.42
iter:   9 10:12:34 -5821.416434c -5.30  -3.57
iter:  10 10:13:56 -5821.417172c -5.47  -3.76
iter:  11 10:15:23 -5821.416715c -5.63  -3.72
iter:  12 10:16:46 -5821.416158c -6.20  -3.83
iter:  13 10:18:05 -5821.416255c -6.16  -3.96
iter:  14 10:19:21 -5821.415942c -6.32  -4.10c
iter:  15 10:20:37 -5821.415874c -6.66  -4.24c
iter:  16 10:21:52 -5821.415672c -6.16  -4.30c
iter:  17 10:23:12 -5821.415888c -7.02  -4.36c
iter:  18 10:24:30 -5821.415762c -7.23  -4.22c
iter:  19 10:25:46 -5821.415693c -7.81c -4.48c

Converged after 19 iterations.

Dipole moment: (-75.672730, -5.933130, 0.004861) |e|*Ang

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

Kinetic:       +607.047845
Potential:     -655.799810
External:        +0.000000
XC:            -5771.414584
Entropy (-ST):   -0.669107
Local:           -0.914590
--------------------------
Free energy:   -5821.750247
Extrapolated:  -5821.415693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.39832    1.80722
  0   430      0.72007    0.54599
  0   431      0.80549    0.27561
  0   432      0.84428    0.19565

  1   429      0.20588    1.96934
  1   430      0.27784    1.93803
  1   431      0.40908    1.78765
  1   432      0.45917    1.67220


Fermi level: 0.62212

No gap

Forces in eV/Ang:
  0 Cu    0.01997    0.00050   -0.01863
  1 Cu   -0.01345    0.00558   -0.04344
  2 Cu   -0.00335   -0.02250   -0.01392
  3 Cu   -0.03218    0.10246   -0.06047
  4 Cu    0.01146    0.02858    0.07677
  5 Cu    0.01010    0.04675   -0.02830
  6 Cu   -0.02641    0.00770    0.01444
  7 Cu   -0.02035   -0.01318    0.00784
  8 Cu    0.01177    0.00671   -0.02757
  9 Cu    0.00734    0.03099   -0.00083
 10 Cu   -0.00808    0.02676   -0.01353
 11 Cu    0.01101    0.00943   -0.01314
 12 Cu    0.00703   -0.01474    0.00693
 13 Cu   -0.00579   -0.02066    0.03917
 14 Cu    0.00281    0.00799    0.06325
 15 Cu    0.00409    0.00166    0.05484
 16 Cu    0.03185    0.04901    0.05997
 17 Cu    0.04530   -0.05840   -0.05192
 18 Cu    0.00270   -0.10641   -0.00968
 19 Cu   -0.01558    0.02010   -0.02656
 20 Cu    0.03605   -0.03273    0.03191
 21 Cu    0.20057    0.00635   -0.09574
 22 Cu    0.22763    0.06586   -0.27391
 23 Cu   -0.03753   -0.04616    0.02704
 24 Cu   -0.20120   -0.01117    0.09668
 25 Cu    0.01306   -0.09009   -0.02517
 26 Cu    0.02483    0.02801   -0.01833
 27 Cu    0.19395    0.00734    0.13281
 28 Cu    0.06612    0.03829    0.07702
 29 Cu   -0.03148   -0.04733   -0.06465
 30 Cu   -0.00410   -0.01928   -0.06682
 31 Cu    0.00172    0.10824    0.00654
 32 Cu    0.00570    0.02161   -0.03730
 33 Cu    0.00606    0.00198   -0.00496
 34 Cu   -0.00336   -0.00169   -0.05324
 35 Cu   -0.01925    0.00334   -0.02339
 36 Cu    0.00436   -0.00872    0.01563
 37 Cu   -0.01119   -0.00680    0.02807
 38 Cu    0.03029   -0.01966   -0.00274
 39 Cu    0.00808   -0.02657    0.01665
 40 Cu   -0.00888   -0.04867    0.02529
 41 Cu    0.02748   -0.04626    0.01277
 42 Cu    0.01991    0.00996   -0.00756
 43 Cu   -0.00030   -0.02354   -0.04884
 44 Cu   -0.06161    0.07236   -0.09454
 45 Cu   -0.02081    0.00153    0.01482
 46 Cu   -0.03024   -0.10111    0.02685
 47 Cu    0.00011    0.02724    0.01056
 48 Cu    0.06201   -0.07596    0.08569
 49 Cu    0.07629    0.13361   -0.08959
 50 Cu   -0.02439    0.04944    0.00190
 51 Cu   -0.00110    0.02146    0.04740
 52 Cu   -0.00403    0.00919   -0.01356
 53 Cu   -0.03051    0.01971   -0.00049
 54 Cu   -0.00598   -0.00144    0.00739
 55 Cu    0.01927   -0.00277    0.02524
 56 Cu   -0.06566   -0.03778   -0.07569
 57 Cu    0.00473    0.01971    0.06525
 58 Cu   -0.01081    0.08925    0.02574
 59 Cu   -0.20677   -0.00437   -0.15133
 60 Cu   -0.03182    0.02891   -0.03343
 61 Cu   -0.23157   -0.06621    0.28192
 62 Cu   -0.04918    0.06043    0.05236
 63 Cu    0.01518   -0.01881    0.02383
 64 Cu   -0.00675    0.01442   -0.00495
 65 Cu   -0.00271   -0.00815   -0.06146
 66 Cu   -0.00645   -0.03107    0.00318
 67 Cu   -0.01122   -0.00929    0.01402
 68 Cu   -0.01251   -0.02891   -0.07231
 69 Cu    0.02693   -0.00864   -0.01465
 70 Cu    0.01471   -0.00765    0.04238
 71 Cu    0.01560   -0.09934    0.04211
 72 Cl    0.12933    0.04314    0.01571
 73 Cl   -0.05771    0.10985    0.01622
 74 Cl    0.00831    0.08644    0.36028
 75 Cl   -0.16058    0.05401    0.00476
 76 Cl   -0.12924    0.08675   -0.10821
 77 Cl   -0.14609   -0.07813    0.04904
 78 Cl    0.05826   -0.10668   -0.01122
 79 Cl    0.11706   -0.08184    0.11195
 80 Cl    0.16790   -0.04809   -0.00654
 81 Cl    0.00736   -0.08118   -0.34742

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    Cl                 |  
 |    |  Cu   Clu     Cu |  
 |Cl  |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |  CuCu     Cu    Cu    |  
 |    |CuCuCuCuCuCu  Cu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |    |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |            Cu    |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul          Cl  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.754982    0.166529    9.850307    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.547720    1.892287   11.323752    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.178418    1.880170   11.299050    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.079392    0.096217    9.969852    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.257341    0.039214   12.559855    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.192763    1.853127   13.928896    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.583474    1.851995   13.926206    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892007    0.029734   12.548763    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.890483   -0.000554   15.218549    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584055    1.846469   16.543770    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.208415    1.847936   16.552971    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.270811    0.006528   15.212019    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280285   -0.002726   17.845997    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209730    1.847528   19.178135    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.592584    1.847538   19.167961    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896687   -0.003367   17.839330    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.906069   -0.011053   20.461856    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.627286    1.856503   21.837412    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.246182    1.835146   21.823278    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.291384   -0.004140   20.461926    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.298248   -0.005137   23.019199    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.117366    1.823331   24.456813    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.481668    1.769283   24.534718    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.942617   -0.001809   23.059952    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.987302    3.728112    9.937628    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.558157    5.614199   11.255530    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.160102    5.552599   11.335454    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.329802    3.709057    9.943155    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.254631    3.706988   12.553385    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.197284    5.561965   13.933080    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.576158    5.572750   13.897696    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.856201    3.716304   12.571164    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893629    3.703471   15.215559    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585332    5.550442   16.534984    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.206841    5.554500   16.554479    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279273    3.701727   15.205143    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279491    3.699893   17.843771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.212956    5.551834   19.175198    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.588381    5.544399   19.171390    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895217    3.703150   17.840476    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.910807    3.698424   20.465435    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.608623    5.542027   21.806322    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.211240    5.521924   21.845684    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.295204    3.691074   20.488926    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.354699    3.651332   23.139145    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.345646    5.385853   24.545314    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.750621    5.590056   24.375751    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.924718    3.671002   23.095915    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.747622    1.900521   11.255524    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.347744   -0.043185   10.020539    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.494536    0.008599   12.587656    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.808177    1.860215   13.904522    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.824232    1.851283   16.549130    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.515247    0.006784   15.222464    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.518349    0.000621   17.858346    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.824371    1.849504   19.187836    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.848096    1.844898   21.840081    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.527131   -0.021085   20.495936    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.544473   -0.062273   23.137494    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.775913    1.840656   24.449964    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.804425    5.555788   11.373944    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.624309    3.781746    9.855234    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.475593    3.694798   12.555703    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.811942    5.555352   13.931732    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.823444    5.553790   16.547120    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511125    3.703691   15.225357    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519454    3.704589   17.849387    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.832632    5.544562   19.181034    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.845640    5.511971   21.833153    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.519546    3.699151   20.467609    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.555494    3.659690   23.071277    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.020393    5.454945   24.423115    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.623185    4.830141   26.150131    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.426800    3.486634   26.003215    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.054673    1.742866   26.393599    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.807434    0.061391   25.677920    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.821623   -0.542969   25.769719    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.472407    0.727757    8.247359    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.671684    2.065658    8.392061    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.282674    6.102854    8.621348    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.293426    5.484023    8.715393    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.054653    3.814015    7.998683    ( 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 10:27:48 -5823.905349  -2.20
iter:   2 10:29:03 -5822.077372  -2.37  -2.18
iter:   3 10:30:19 -5821.570511  -3.54  -2.48
iter:   4 10:31:44 -5821.683573  -3.81  -2.85
iter:   5 10:33:06 -5821.523069c -3.66  -2.69
iter:   6 10:34:21 -5821.491180c -4.69  -3.02
iter:   7 10:35:36 -5821.482526c -4.42  -3.27
iter:   8 10:36:51 -5821.483231c -5.13  -3.43
iter:   9 10:38:21 -5821.481940c -5.47  -3.56
iter:  10 10:39:38 -5821.482368c -5.39  -3.60
iter:  11 10:40:59 -5821.481704c -5.96  -3.81
iter:  12 10:42:26 -5821.481348c -5.81  -3.91
iter:  13 10:43:45 -5821.481177c -6.30  -4.06c
iter:  14 10:44:59 -5821.481041c -6.83  -4.15c
iter:  15 10:46:14 -5821.481083c -6.32  -4.19c
iter:  16 10:47:29 -5821.480870c -6.99  -4.30c
iter:  17 10:48:47 -5821.481024c -7.25  -4.51c
iter:  18 10:50:03 -5821.480963c -7.55c -4.71c

Converged after 18 iterations.

Dipole moment: (-74.060983, -6.948429, 0.000062) |e|*Ang

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

Kinetic:       +604.173927
Potential:     -653.464773
External:        +0.000000
XC:            -5770.914708
Entropy (-ST):   -0.670020
Local:           -0.940397
--------------------------
Free energy:   -5821.815973
Extrapolated:  -5821.480963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.38218    1.79862
  0   430      0.70281    0.53136
  0   431      0.78509    0.27424
  0   432      0.81789    0.20543

  1   429      0.18312    1.96987
  1   430      0.26116    1.93540
  1   431      0.38599    1.79163
  1   432      0.43808    1.67252


Fermi level: 0.60114

No gap

Forces in eV/Ang:
  0 Cu    0.04819   -0.00358    0.02841
  1 Cu   -0.03087    0.02768   -0.05465
  2 Cu    0.00903   -0.02448    0.00985
  3 Cu   -0.04602    0.09661   -0.02809
  4 Cu    0.01403    0.00960    0.04750
  5 Cu   -0.00560    0.04482   -0.02221
  6 Cu   -0.00995    0.01246   -0.00427
  7 Cu   -0.03461   -0.02205   -0.00725
  8 Cu    0.00763    0.00611   -0.03473
  9 Cu    0.00651    0.02636    0.00721
 10 Cu   -0.01289    0.02350   -0.01162
 11 Cu    0.01048    0.00206   -0.00978
 12 Cu    0.00900   -0.00472    0.00446
 13 Cu    0.00925   -0.01486    0.03413
 14 Cu    0.00170    0.00353    0.06112
 15 Cu    0.00479    0.00655    0.04662
 16 Cu    0.02259    0.03121    0.05548
 17 Cu    0.02480   -0.04444   -0.03858
 18 Cu   -0.00257   -0.08843   -0.00652
 19 Cu   -0.00842    0.01489    0.00300
 20 Cu    0.02110   -0.01699    0.03745
 21 Cu    0.21179    0.03603   -0.07190
 22 Cu    0.00333    0.05667    0.01368
 23 Cu   -0.00396   -0.04260    0.03554
 24 Cu   -0.21301   -0.03798    0.07501
 25 Cu    0.00249   -0.08948   -0.02833
 26 Cu   -0.00111    0.03740   -0.03331
 27 Cu    0.08183    0.01493   -0.01267
 28 Cu    0.05054    0.03823    0.03217
 29 Cu   -0.02260   -0.03033   -0.05797
 30 Cu   -0.00757   -0.00994   -0.06424
 31 Cu    0.00411    0.08882    0.00607
 32 Cu   -0.00879    0.01552   -0.03313
 33 Cu    0.00718   -0.00195   -0.01632
 34 Cu   -0.00407   -0.00632   -0.04554
 35 Cu   -0.00740    0.00719   -0.02267
 36 Cu   -0.00047   -0.00945    0.00873
 37 Cu   -0.00692   -0.00625    0.03536
 38 Cu    0.02638   -0.01635    0.00383
 39 Cu    0.01307   -0.02327    0.01396
 40 Cu    0.00548   -0.04606    0.02046
 41 Cu    0.00969   -0.03404    0.00536
 42 Cu    0.03517    0.01922    0.00641
 43 Cu   -0.00019   -0.03245   -0.04646
 44 Cu   -0.05737    0.02309   -0.06770
 45 Cu   -0.04530    0.00595   -0.02780
 46 Cu    0.00094   -0.06669   -0.02995
 47 Cu   -0.01036    0.02491   -0.01309
 48 Cu    0.05881   -0.02595    0.06239
 49 Cu    0.01247    0.07859    0.01571
 50 Cu   -0.00900    0.03481   -0.00134
 51 Cu   -0.00028    0.03200    0.04599
 52 Cu    0.00051    0.00963   -0.00680
 53 Cu   -0.02670    0.01639   -0.00499
 54 Cu   -0.00703    0.00261    0.01795
 55 Cu    0.00734   -0.00678    0.02381
 56 Cu   -0.04979   -0.03864   -0.03251
 57 Cu    0.00804    0.00949    0.06367
 58 Cu   -0.00172    0.08845    0.02964
 59 Cu   -0.08402   -0.01397    0.01647
 60 Cu   -0.01902    0.01630   -0.03812
 61 Cu   -0.00508   -0.05625   -0.00646
 62 Cu   -0.02660    0.04504    0.04062
 63 Cu    0.00874   -0.01487   -0.00485
 64 Cu   -0.00914    0.00502   -0.00295
 65 Cu   -0.00174   -0.00352   -0.05972
 66 Cu   -0.00584   -0.02631   -0.00508
 67 Cu   -0.01045   -0.00200    0.01142
 68 Cu   -0.01460   -0.00998   -0.04668
 69 Cu    0.01125   -0.01295    0.00430
 70 Cu    0.02853   -0.02895    0.05286
 71 Cu    0.04079   -0.09237    0.03111
 72 Cl    0.07367    0.09831   -0.00014
 73 Cl   -0.06727    0.07495   -0.01131
 74 Cl    0.12063    0.06304   -0.08191
 75 Cl   -0.15766    0.05427   -0.00724
 76 Cl   -0.13727    0.04130   -0.12777
 77 Cl   -0.07768   -0.10231    0.00862
 78 Cl    0.06858   -0.07311    0.00895
 79 Cl    0.13264   -0.04300    0.12198
 80 Cl    0.16358   -0.05170    0.00229
 81 Cl   -0.12246   -0.06560    0.07614

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    Cl                 |  
 |    |  Cu   Clu     Cu |  
 |Cl  |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu     Cu    Cu    |  
 |  Cu|CuCuCuCuCuCu  Cu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |            Cu    |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul          Cl  |  
 |    |                  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.750445    0.180127    9.839349    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.545763    1.892922   11.331999    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.173423    1.881177   11.298776    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.073251    0.117973    9.960875    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.258162    0.044213   12.577457    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.191079    1.862364   13.925863    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.580696    1.856351   13.936246    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.888213    0.031657   12.555683    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.891967    0.001325   15.218362    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585460    1.851061   16.546081    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.206840    1.851680   16.551778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.272327    0.008200   15.215160    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.281866   -0.005122   17.845090    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209602    1.843053   19.181962    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.593682    1.847532   19.172335    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897380   -0.003438   17.847128    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.911214   -0.007578   20.468857    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.633697    1.847804   21.823901    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.249645    1.819121   21.821436    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.292042   -0.005879   20.451695    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.302381   -0.021012   23.009531    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.148522    1.826200   24.444022    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.493227    1.783940   24.488325    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.936117   -0.021585   23.064538    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.955838    3.724379    9.950716    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.558142    5.615595   11.255250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.165476    5.570756   11.331724    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.341879    3.705603    9.981230    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.258552    3.715032   12.573388    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.192258    5.558663   13.925845    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.574301    5.573686   13.894534    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.853169    3.732487   12.572958    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893866    3.708126   15.212153    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586524    5.550774   16.535605    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.206419    5.554627   16.547145    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276247    3.703837   15.207932    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280267    3.699094   17.844215    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.211690    5.549986   19.175685    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.594464    5.541126   19.171145    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896979    3.699464   17.842353    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.912646    3.689114   20.468387    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.617110    5.533095   21.803579    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.215177    5.519568   21.838808    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.297588    3.687758   20.475045    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.350069    3.662862   23.104792    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.350238    5.372443   24.555848    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.752237    5.563492   24.382760    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.929622    3.670298   23.095817    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.752342    1.888687   11.288749    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.350106   -0.013741   10.008521    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.486357    0.017756   12.591677    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.805734    1.863462   13.918348    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823674    1.852172   16.549161    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.509243    0.010116   15.222663    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.517363    0.000428   17.858238    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.827513    1.847534   19.185376    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.844397    1.836827   21.820090    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.529163   -0.021903   20.499119    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.544765   -0.063758   23.137840    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.763263    1.844305   24.411132    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.800805    5.571323   11.383536    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.612110    3.767303    9.902439    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.468932    3.703596   12.569269    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.811362    5.557208   13.941775    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.822038    5.556206   16.548450    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510149    3.703739   15.221335    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.518319    3.700012   17.847645    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.831179    5.542962   19.178218    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.844767    5.506916   21.816074    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.522570    3.694791   20.457785    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.557592    3.658754   23.063099    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.025315    5.433286   24.431061    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.634120    4.887267   26.193240    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.364440    3.501770   26.014867    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.050192    1.787402   26.351656    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.794869    0.088315   25.657030    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.806932   -0.532221   25.740989    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.460388    0.667330    8.209116    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.734189    2.050470    8.380582    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.296249    6.092919    8.649623    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.306699    5.458041    8.735749    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.059667    3.769850    8.040785    ( 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 10:52:13 -5822.162636  -2.17
iter:   2 10:53:34 -5821.726740  -2.95  -2.45
iter:   3 10:55:13 -5821.606959  -4.01  -2.64
iter:   4 10:56:33 -5821.710434c -3.39  -2.80
iter:   5 10:57:53 -5821.580901c -4.05  -2.75
iter:   6 10:59:10 -5821.558034c -4.33  -3.10
iter:   7 11:00:26 -5821.555678c -5.07  -3.29
iter:   8 11:01:43 -5821.557266c -4.99  -3.39
iter:   9 11:03:00 -5821.555709c -5.13  -3.52
iter:  10 11:04:19 -5821.555541c -5.94  -3.77
iter:  11 11:05:56 -5821.555678c -5.89  -3.75
iter:  12 11:07:35 -5821.553772c -5.44  -3.70
iter:  13 11:09:00 -5821.554064c -5.92  -4.00c
iter:  14 11:10:16 -5821.553607c -6.48  -4.08c
iter:  15 11:11:32 -5821.553801c -6.69  -4.18c
iter:  16 11:12:48 -5821.553744c -7.27  -4.33c
iter:  17 11:14:04 -5821.553793c -6.72  -4.37c
iter:  18 11:15:34 -5821.553771c -7.58c -4.64c

Converged after 18 iterations.

Dipole moment: (-73.306067, -11.213027, -0.005059) |e|*Ang

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

Kinetic:       +604.706551
Potential:     -653.870923
External:        +0.000000
XC:            -5771.139932
Entropy (-ST):   -0.670484
Local:           -0.914226
--------------------------
Free energy:   -5821.889013
Extrapolated:  -5821.553771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.38015    1.78742
  0   430      0.69511    0.52992
  0   431      0.77471    0.27973
  0   432      0.80253    0.21924

  1   429      0.17224    1.97069
  1   430      0.26327    1.92872
  1   431      0.37651    1.79424
  1   432      0.42714    1.68030


Fermi level: 0.59307

No gap

Forces in eV/Ang:
  0 Cu    0.08446   -0.00493    0.08854
  1 Cu   -0.01847    0.00790   -0.01158
  2 Cu    0.01068   -0.00477    0.03533
  3 Cu   -0.04105    0.06663   -0.01671
  4 Cu    0.01048   -0.01695   -0.01893
  5 Cu   -0.02747    0.01991   -0.00643
  6 Cu    0.01158    0.01357   -0.02751
  7 Cu   -0.03809   -0.01531   -0.02665
  8 Cu   -0.00393    0.00674   -0.01821
  9 Cu    0.00389    0.00397    0.01700
 10 Cu   -0.01278    0.00479   -0.00551
 11 Cu    0.00389   -0.00553    0.01295
 12 Cu    0.01004    0.00566   -0.00255
 13 Cu    0.02316   -0.00903    0.00559
 14 Cu    0.00577   -0.01289    0.01082
 15 Cu    0.00514    0.00637    0.00841
 16 Cu    0.00010   -0.02074    0.02922
 17 Cu   -0.01094   -0.02365    0.00212
 18 Cu   -0.01597   -0.02648    0.01980
 19 Cu    0.01084   -0.01367    0.02959
 20 Cu   -0.00462   -0.00387    0.04114
 21 Cu    0.12001    0.05931   -0.01041
 22 Cu   -0.06721    0.06537    0.09224
 23 Cu    0.04232   -0.00297    0.05758
 24 Cu   -0.11987   -0.05518    0.01293
 25 Cu   -0.00514   -0.02269   -0.01823
 26 Cu   -0.03164    0.01854   -0.06960
 27 Cu   -0.06203    0.00538   -0.07254
 28 Cu    0.00292    0.02606   -0.01225
 29 Cu   -0.00024    0.02058   -0.02700
 30 Cu   -0.00957    0.01734   -0.02167
 31 Cu    0.01321    0.02305   -0.01675
 32 Cu   -0.02233    0.00887   -0.00513
 33 Cu    0.00770   -0.00230   -0.01613
 34 Cu   -0.00471   -0.00615   -0.00849
 35 Cu    0.00887    0.01699    0.00964
 36 Cu   -0.00301    0.00047   -0.00816
 37 Cu    0.00441   -0.00690    0.01906
 38 Cu    0.01061   -0.00609    0.00535
 39 Cu    0.01303   -0.00439    0.00530
 40 Cu    0.02597   -0.01997    0.00638
 41 Cu   -0.01044   -0.00959   -0.01338
 42 Cu    0.03899    0.01545    0.02553
 43 Cu   -0.00148   -0.02051   -0.03338
 44 Cu   -0.02718   -0.04244   -0.02266
 45 Cu   -0.07778    0.00365   -0.08435
 46 Cu   -0.02562   -0.05398   -0.02872
 47 Cu   -0.00862   -0.00120   -0.03679
 48 Cu    0.02802    0.04383    0.02709
 49 Cu   -0.02713    0.02842    0.10613
 50 Cu    0.00776    0.00672    0.00020
 51 Cu    0.00271    0.02239    0.03353
 52 Cu    0.00295   -0.00045    0.00888
 53 Cu   -0.01083    0.00605   -0.00296
 54 Cu   -0.00753    0.00266    0.01623
 55 Cu   -0.00898   -0.01720   -0.00914
 56 Cu   -0.00278   -0.02834    0.01100
 57 Cu    0.00952   -0.01853    0.02316
 58 Cu    0.00314    0.02232    0.01778
 59 Cu    0.06593   -0.00436    0.08604
 60 Cu    0.00145    0.00744   -0.04049
 61 Cu    0.06508   -0.06353   -0.08643
 62 Cu    0.01368    0.02123    0.00030
 63 Cu   -0.01007    0.01230   -0.02899
 64 Cu   -0.01032   -0.00498    0.00289
 65 Cu   -0.00587    0.01303   -0.01009
 66 Cu   -0.00355   -0.00362   -0.01622
 67 Cu   -0.00346    0.00551   -0.01088
 68 Cu   -0.00993    0.01697    0.01638
 69 Cu   -0.01062   -0.01332    0.02769
 70 Cu    0.01413   -0.00881    0.01082
 71 Cu    0.06418   -0.06714    0.04357
 72 Cl    0.02800    0.10216   -0.02934
 73 Cl   -0.06160    0.03850   -0.03122
 74 Cl    0.08470    0.04577   -0.13176
 75 Cl   -0.15262    0.07132   -0.02160
 76 Cl   -0.06323    0.05518   -0.10972
 77 Cl   -0.00507   -0.06569   -0.05259
 78 Cl    0.06373   -0.03654    0.02258
 79 Cl    0.06968   -0.06187    0.10141
 80 Cl    0.14881   -0.07385    0.01952
 81 Cl   -0.09244   -0.05669    0.11827

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    Cl                 |  
 |    |  Cu   Clu        |  
 |Cl  |Cu    Cu    Cu Cu |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu     Cu    Cu    |  
 |  Cu|CuCuCuCuCuCu  Cu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul   Cu     Cl  |  
 |    |                  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.742306    0.204517    9.819692    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.542252    1.894061   11.346791    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.164462    1.882984   11.298286    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.062236    0.156997    9.944773    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.259634    0.053179   12.609032    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.188057    1.878933   13.920422    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.575712    1.864164   13.954257    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.881409    0.035107   12.568096    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894628    0.004695   15.218026    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587979    1.859298   16.550227    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.204014    1.858395   16.549638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275047    0.011200   15.220795    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.284704   -0.009422   17.843463    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209371    1.835025   19.188828    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.595652    1.847521   19.180179    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.898625   -0.003565   17.861117    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.920444   -0.001343   20.481415    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.645196    1.832200   21.799665    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.255859    1.790376   21.818132    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.293223   -0.009000   20.433344    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.309793   -0.049486   22.992190    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.204409    1.831347   24.421078    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.513960    1.810231   24.405109    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.924456   -0.057058   23.072763    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.899398    3.717681    9.974192    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.558113    5.618099   11.254746    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.175116    5.603326   11.325033    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.363542    3.699408   10.049527    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.265584    3.729461   12.609268    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.183242    5.552740   13.912867    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.570969    5.575365   13.888863    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.847729    3.761515   12.576175    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894290    3.716477   15.206044    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588662    5.551370   16.536719    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205662    5.554853   16.533989    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.270819    3.707622   15.212936    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.281660    3.697662   17.845011    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.209420    5.546673   19.176560    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.605376    5.535256   19.170706    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.900139    3.692851   17.845720    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.915945    3.672414   20.473683    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.632332    5.517074   21.798661    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.222239    5.515344   21.826474    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.301864    3.681811   20.450148    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.341764    3.683544   23.043173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.358476    5.348389   24.574744    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.755136    5.515843   24.395333    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.938420    3.669034   23.095640    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.760807    1.867460   11.348347    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.354343    0.039075    9.986963    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.471685    0.034183   12.598888    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.801353    1.869285   13.943149    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822673    1.853766   16.549217    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.498472    0.016091   15.223021    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.515595    0.000081   17.858045    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.833149    1.844001   19.180965    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.837761    1.822349   21.784232    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.532807   -0.023370   20.504829    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.545289   -0.066422   23.138462    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.740572    1.850849   24.341479    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.794313    5.599188   11.400740    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.590227    3.741395    9.987113    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.456983    3.719375   12.593603    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.810321    5.560537   13.959789    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819517    5.560541   16.550836    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.508399    3.703827   15.214122    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.516282    3.691802   17.844521    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.828571    5.540091   19.173168    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.843201    5.497848   21.785439    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.527996    3.686969   20.440163    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.561355    3.657075   23.048429    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.034144    5.394437   24.445314    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.653735    4.989734   26.270566    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.252583    3.528921   26.035767    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.042153    1.867288   26.276420    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.772329    0.136611   25.619558    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.780580   -0.512942   25.689454    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.438829    0.558941    8.140517    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.846309    2.023226    8.359991    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.320600    6.075096    8.700340    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.330508    5.411435    8.772261    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.068662    3.690630    8.116305    ( 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 11:18:06 -5823.790773  -1.64
iter:   2 11:19:37 -5822.143250  -2.40  -2.17
iter:   3 11:21:03 -5821.728721  -3.48  -2.38
iter:   4 11:22:35 -5821.663707  -2.86  -2.54
iter:   5 11:24:10 -5821.739217c -3.77  -2.77
iter:   6 11:25:44 -5821.577658c -3.97  -2.68
iter:   7 11:27:08 -5821.547755c -4.30  -2.94
iter:   8 11:28:27 -5821.549036c -4.65  -3.12
iter:   9 11:29:53 -5821.551257c -4.39  -3.22
iter:  10 11:31:08 -5821.546962c -5.39  -3.50
iter:  11 11:32:24 -5821.542262c -4.75  -3.57
iter:  12 11:33:40 -5821.543126c -5.44  -3.70
iter:  13 11:35:17 -5821.543289c -5.74  -3.71
iter:  14 11:36:51 -5821.542100c -6.26  -3.85
iter:  15 11:38:10 -5821.542272c -6.23  -3.98
iter:  16 11:39:33 -5821.542065c -6.15  -4.14c
iter:  17 11:41:03 -5821.542044c -6.79  -4.19c
iter:  18 11:42:23 -5821.541960c -6.99  -4.26c
iter:  19 11:43:39 -5821.542018c -6.67  -4.35c
iter:  20 11:44:53 -5821.542090c -7.47c -4.60c

Converged after 20 iterations.

Dipole moment: (-71.879580, -18.580895, -0.015247) |e|*Ang

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

Kinetic:       +607.353231
Potential:     -655.960291
External:        +0.000000
XC:            -5771.716494
Entropy (-ST):   -0.671744
Local:           -0.882664
--------------------------
Free energy:   -5821.877962
Extrapolated:  -5821.542090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.37606    1.76474
  0   430      0.67855    0.53399
  0   431      0.75623    0.28696
  0   432      0.77671    0.24021

  1   429      0.14977    1.97264
  1   430      0.26661    1.91457
  1   431      0.35817    1.79940
  1   432      0.40470    1.69846


Fermi level: 0.57756

No gap

Forces in eV/Ang:
  0 Cu    0.14194   -0.01132    0.19285
  1 Cu    0.01410   -0.04904    0.07759
  2 Cu   -0.00197    0.02055    0.09344
  3 Cu   -0.03913    0.01169   -0.02579
  4 Cu    0.00825   -0.06781   -0.12132
  5 Cu   -0.06931   -0.02287    0.01851
  6 Cu    0.04939    0.01608   -0.07062
  7 Cu   -0.04516   -0.00122   -0.05961
  8 Cu   -0.02569    0.00952    0.00842
  9 Cu   -0.00129   -0.03391    0.03309
 10 Cu   -0.01241   -0.02755    0.00366
 11 Cu   -0.00695   -0.01845    0.05328
 12 Cu    0.01204    0.02621   -0.01456
 13 Cu    0.05004    0.00226   -0.04270
 14 Cu    0.01333   -0.04364   -0.08351
 15 Cu    0.00519    0.00670   -0.05609
 16 Cu   -0.03967   -0.12084   -0.02146
 17 Cu   -0.07945    0.01539    0.05900
 18 Cu   -0.04115    0.09178    0.06365
 19 Cu    0.04431   -0.06332    0.07955
 20 Cu   -0.05249    0.01938    0.04385
 21 Cu   -0.09556    0.11844    0.12741
 22 Cu   -0.18694    0.07159    0.24568
 23 Cu    0.11933    0.05595    0.09007
 24 Cu    0.09427   -0.10529   -0.12763
 25 Cu   -0.01851    0.10445    0.01666
 26 Cu   -0.08166   -0.00599   -0.12586
 27 Cu   -0.35205   -0.00946   -0.20590
 28 Cu   -0.08548   -0.00166   -0.07910
 29 Cu    0.03934    0.11860    0.03196
 30 Cu   -0.01202    0.07058    0.05815
 31 Cu    0.03071   -0.10112   -0.05557
 32 Cu   -0.04840   -0.00357    0.04173
 33 Cu    0.00890   -0.00436   -0.01817
 34 Cu   -0.00506   -0.00644    0.05421
 35 Cu    0.03822    0.03399    0.07085
 36 Cu   -0.00756    0.01680   -0.04156
 37 Cu    0.02562   -0.00974   -0.00725
 38 Cu   -0.01796    0.01097    0.01132
 39 Cu    0.01286    0.02822   -0.00764
 40 Cu    0.06514    0.02538   -0.01555
 41 Cu   -0.03930    0.03622   -0.05611
 42 Cu    0.04671    0.00685    0.05684
 43 Cu   -0.00538   -0.00051   -0.00964
 44 Cu    0.02626   -0.16371    0.07486
 45 Cu   -0.12887    0.00343   -0.18099
 46 Cu   -0.10178   -0.03868    0.02546
 47 Cu    0.01149   -0.04090   -0.09335
 48 Cu   -0.02685    0.17060   -0.05557
 49 Cu   -0.07213   -0.03578    0.22613
 50 Cu    0.03170   -0.04515    0.01181
 51 Cu    0.00968    0.00673    0.00980
 52 Cu    0.00733   -0.01708    0.04004
 53 Cu    0.01802   -0.01119   -0.00202
 54 Cu   -0.00866    0.00431    0.01586
 55 Cu   -0.03839   -0.03524   -0.07190
 56 Cu    0.08492   -0.00363    0.07455
 57 Cu    0.01086   -0.07339   -0.05350
 58 Cu    0.01169   -0.10489   -0.02098
 59 Cu    0.36724    0.00998    0.23827
 60 Cu    0.03972   -0.00894   -0.04133
 61 Cu    0.18407   -0.06770   -0.24381
 62 Cu    0.08973   -0.02277   -0.05570
 63 Cu   -0.04291    0.05962   -0.07511
 64 Cu   -0.01269   -0.02475    0.01291
 65 Cu   -0.01348    0.04380    0.08294
 66 Cu    0.00093    0.03475   -0.03431
 67 Cu    0.00816    0.01820   -0.05048
 68 Cu   -0.00642    0.06915    0.11246
 69 Cu   -0.04929   -0.01441    0.07104
 70 Cu   -0.02327    0.04908   -0.07816
 71 Cu    0.11027   -0.01697    0.08962
 72 Cl   -0.05273    0.10982   -0.14378
 73 Cl   -0.03067   -0.08068   -0.08131
 74 Cl    0.03932    0.01742   -0.27062
 75 Cl   -0.11746    0.08900   -0.06773
 76 Cl    0.06024    0.05449   -0.05086
 77 Cl    0.13495   -0.01534   -0.11689
 78 Cl    0.03439    0.08398    0.06371
 79 Cl   -0.03810   -0.06847    0.04271
 80 Cl    0.09699   -0.10285    0.07621
 81 Cl   -0.06000   -0.04144    0.24151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    Cl                 |  
 |    |  Cu   Clu     Cu |  
 |Cl  |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu     Cu    Cu    |  
 |  Cu|CuCuCuCuCuCu  Cu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul   Cu     Cl  |  
 |    |                  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.746861    0.190867    9.830693    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.544217    1.893424   11.338513    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.169477    1.881973   11.298560    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.068400    0.135158    9.953784    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.258810    0.048161   12.591361    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.189748    1.869660   13.923467    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.578501    1.859792   13.944177    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.885217    0.033176   12.561149    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893138    0.002809   15.218214    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586569    1.854688   16.547907    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.205596    1.854637   16.550836    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.273525    0.009521   15.217641    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.283116   -0.007016   17.844374    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209500    1.839518   19.184986    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.594550    1.847527   19.175789    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897928   -0.003494   17.853288    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.915279   -0.004833   20.474387    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.638761    1.840933   21.813228    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.252381    1.806463   21.819981    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.292562   -0.007254   20.443614    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.305645   -0.033550   23.001895    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.173132    1.828467   24.433919    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.502356    1.795518   24.451681    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.930982   -0.037205   23.068160    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.930984    3.721429    9.961053    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.558129    5.616698   11.255028    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.169721    5.585098   11.328778    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.351418    3.702875   10.011305    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.261649    3.721386   12.589188    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.188288    5.556055   13.920130    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.572834    5.574425   13.892037    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850773    3.745270   12.574374    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894052    3.711804   15.209463    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587466    5.551037   16.536095    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.206085    5.554726   16.541352    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.273857    3.705504   15.210136    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280881    3.698463   17.844565    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.210690    5.548527   19.176070    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.599269    5.538541   19.170951    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.898370    3.696552   17.843836    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.914098    3.681760   20.470719    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.623813    5.526040   21.801413    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.218287    5.517708   21.833376    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.299471    3.685139   20.464082    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.346412    3.671969   23.077658    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.353866    5.361851   24.564169    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.753513    5.542509   24.388296    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.933496    3.669742   23.095739    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.756069    1.879339   11.314993    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.351972    0.009517    9.999028    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.479896    0.024990   12.594852    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.803805    1.866026   13.929269    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823233    1.852874   16.549185    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.504500    0.012747   15.222821    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.516585    0.000275   17.858153    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.829995    1.845978   19.183434    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.841475    1.830452   21.804300    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.530768   -0.022549   20.501633    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.544996   -0.064931   23.138114    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.753271    1.847186   24.380460    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.797946    5.583593   11.391111    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.602474    3.755894    9.939726    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.463670    3.710544   12.579985    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.810904    5.558674   13.949707    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820928    5.558115   16.549501    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.509378    3.703778   15.218159    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.517422    3.696397   17.846270    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.830031    5.541698   19.175994    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.844078    5.502923   21.802584    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.524959    3.691347   20.450025    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.559249    3.658015   23.056639    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.029203    5.416179   24.437337    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.642758    4.932389   26.227291    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.315183    3.513726   26.024070    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.046652    1.822580   26.318526    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.784943    0.109582   25.640529    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.795327   -0.523731   25.718295    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.450894    0.619601    8.178908    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.783562    2.038473    8.371515    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.306972    6.085070    8.671956    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.317184    5.437518    8.751827    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.063628    3.734965    8.074041    ( 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 11:47:02 -5822.403900  -2.17
iter:   2 11:48:17 -5822.092728  -2.66  -2.34
iter:   3 11:49:32 -5821.635008  -3.61  -2.51
iter:   4 11:50:55 -5821.710027  -4.01  -2.78
iter:   5 11:52:16 -5821.612748c -3.98  -2.72
iter:   6 11:53:31 -5821.580812c -3.96  -2.92
iter:   7 11:54:47 -5821.573808c -4.46  -3.26
iter:   8 11:56:02 -5821.575223c -5.07  -3.41
iter:   9 11:57:17 -5821.576323c -5.33  -3.51
iter:  10 11:58:32 -5821.573907c -5.12  -3.66
iter:  11 11:59:59 -5821.573778c -5.78  -3.84
iter:  12 12:01:17 -5821.572890c -6.10  -3.79
iter:  13 12:02:33 -5821.572695c -6.45  -3.94
iter:  14 12:03:57 -5821.572334c -6.21  -4.05c
iter:  15 12:05:13 -5821.572610c -6.37  -4.22c
iter:  16 12:06:36 -5821.572544c -7.21  -4.33c
iter:  17 12:08:10 -5821.572633c -6.85  -4.44c
iter:  18 12:09:39 -5821.572614c -7.49c -4.49c

Converged after 18 iterations.

Dipole moment: (-72.689669, -14.519516, -0.010752) |e|*Ang

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

Kinetic:       +605.772923
Potential:     -654.756076
External:        +0.000000
XC:            -5771.358292
Entropy (-ST):   -0.670906
Local:           -0.895715
--------------------------
Free energy:   -5821.908067
Extrapolated:  -5821.572614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.37889    1.77804
  0   430      0.68876    0.53085
  0   431      0.76716    0.28324
  0   432      0.79149    0.22906

  1   429      0.16339    1.97148
  1   430      0.26532    1.92290
  1   431      0.36927    1.79633
  1   432      0.41832    1.68752


Fermi level: 0.58697

No gap

Forces in eV/Ang:
  0 Cu    0.10782   -0.00946    0.13613
  1 Cu   -0.00402   -0.01310    0.02862
  2 Cu    0.00488    0.00915    0.06472
  3 Cu   -0.03693    0.04287   -0.02018
  4 Cu    0.01124   -0.03799   -0.06444
  5 Cu   -0.04814    0.00195    0.00719
  6 Cu    0.02986    0.01502   -0.04296
  7 Cu   -0.04216   -0.00730   -0.03969
  8 Cu   -0.01336    0.01004   -0.00755
  9 Cu    0.00035   -0.01058    0.02438
 10 Cu   -0.01208   -0.00842   -0.00024
 11 Cu   -0.00154   -0.00977    0.03122
 12 Cu    0.01030    0.01552   -0.00545
 13 Cu    0.03626   -0.00202   -0.01157
 14 Cu    0.00791   -0.02519   -0.02722
 15 Cu    0.00478    0.00709   -0.01850
 16 Cu   -0.01689   -0.06323    0.00904
 17 Cu   -0.03920   -0.00772    0.02828
 18 Cu   -0.02687    0.02600    0.03669
 19 Cu    0.02454   -0.03395    0.05117
 20 Cu   -0.02415    0.00817    0.04316
 21 Cu    0.03725    0.08228    0.04719
 22 Cu   -0.12266    0.06723    0.15564
 23 Cu    0.07597    0.02580    0.07309
 24 Cu   -0.03611   -0.07472   -0.04791
 25 Cu   -0.01114    0.03222   -0.00447
 26 Cu   -0.05226    0.00600   -0.09584
 27 Cu   -0.18440   -0.00090   -0.13240
 28 Cu   -0.03468    0.01660   -0.03989
 29 Cu    0.01698    0.06202   -0.00047
 30 Cu   -0.01222    0.04001    0.01433
 31 Cu    0.02014   -0.03170   -0.03077
 32 Cu   -0.03510    0.00137    0.01387
 33 Cu    0.00730   -0.00491   -0.01531
 34 Cu   -0.00476   -0.00681    0.02094
 35 Cu    0.02219    0.02309    0.03546
 36 Cu   -0.00584    0.00607   -0.02031
 37 Cu    0.01350   -0.01039    0.01152
 38 Cu   -0.00210    0.00050    0.00926
 39 Cu    0.01269    0.00908    0.00136
 40 Cu    0.04508   -0.00085   -0.00303
 41 Cu   -0.02274    0.01001   -0.03387
 42 Cu    0.04407    0.00981    0.03785
 43 Cu   -0.00374   -0.01336   -0.02566
 44 Cu   -0.00378   -0.09731    0.01712
 45 Cu   -0.09911    0.00579   -0.13041
 46 Cu   -0.05566   -0.04254   -0.01359
 47 Cu    0.00049   -0.02177   -0.06372
 48 Cu    0.00403    0.10142   -0.00499
 49 Cu   -0.05072   -0.00850    0.16714
 50 Cu    0.01776   -0.01599    0.00623
 51 Cu    0.00629    0.01730    0.02838
 52 Cu    0.00557   -0.00601    0.02362
 53 Cu    0.00203   -0.00049   -0.00169
 54 Cu   -0.00683    0.00488    0.01718
 55 Cu   -0.02202   -0.02387   -0.03365
 56 Cu    0.03470   -0.02037    0.03675
 57 Cu    0.01112   -0.04195   -0.00857
 58 Cu    0.00657   -0.03227    0.00262
 59 Cu    0.19167    0.00151    0.15305
 60 Cu    0.01658   -0.00168   -0.03952
 61 Cu    0.12093   -0.06383   -0.15375
 62 Cu    0.04562    0.00248   -0.02620
 63 Cu   -0.02320    0.03149   -0.04677
 64 Cu   -0.01071   -0.01464    0.00801
 65 Cu   -0.00824    0.02550    0.03036
 66 Cu   -0.00043    0.01128   -0.02142
 67 Cu    0.00234    0.00971   -0.02603
 68 Cu   -0.01060    0.03894    0.05867
 69 Cu   -0.02876   -0.01396    0.04606
 70 Cu   -0.00253    0.01289   -0.02782
 71 Cu    0.08239   -0.04635    0.06228
 72 Cl   -0.01860    0.10877   -0.08259
 73 Cl   -0.03873   -0.03042   -0.05340
 74 Cl    0.06076    0.04030   -0.20729
 75 Cl   -0.14137    0.07746   -0.04982
 76 Cl   -0.00474    0.06115   -0.08533
 77 Cl    0.06834   -0.03951   -0.08899
 78 Cl    0.04066    0.03294    0.03492
 79 Cl    0.01907   -0.07120    0.07126
 80 Cl    0.13001   -0.08672    0.04722
 81 Cl   -0.07482   -0.05883    0.18256

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    Cl                 |  
 |    |  Cu   Clu     Cu |  
 |Cl  |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu     Cu    Cu    |  
 |  Cu|CuCuCuCuCuCu  Cu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    |       Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul   Cu     Cl  |  
 |    |                  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.757919    0.193426    9.839418    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.542422    1.891362   11.342095    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.168515    1.881829   11.302938    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.060379    0.150545    9.946705    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.260290    0.046820   12.590690    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.184728    1.874089   13.921421    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.579861    1.862943   13.942762    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.879812    0.032808   12.558154    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892606    0.004756   15.216307    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587311    1.855767   16.550576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203747    1.855605   16.549741    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.274243    0.009809   15.221034    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.284871   -0.006923   17.843939    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212776    1.836984   19.187051    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.595774    1.844995   19.176459    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.898853   -0.002818   17.855585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.916060   -0.008664   20.480825    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.637938    1.835500   21.811048    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.250760    1.800928   21.824076    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.294784   -0.011224   20.445075    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.305010   -0.038865   23.004166    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.192093    1.838733   24.430913    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.501759    1.810134   24.442349    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.934799   -0.042681   23.078602    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.912038    3.711541    9.964065    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.557106    5.616922   11.253520    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.167515    5.592654   11.316576    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.341321    3.702342   10.011865    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.261680    3.726166   12.592420    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.187573    5.559855   13.914335    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.570916    5.578099   13.889636    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.852009    3.750374   12.570731    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.890908    3.714361   15.207862    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588871    5.550834   16.534655    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.205262    5.554089   16.539553    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.274334    3.708582   15.213748    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280832    3.698917   17.843386    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.211314    5.546561   19.178516    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.601987    5.536887   19.172381    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.900338    3.695675   17.845405    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.918897    3.677367   20.473116    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.625137    5.523013   21.799445    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.223911    5.518101   21.836135    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.299792    3.682850   20.456417    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.342088    3.668166   23.066890    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.343734    5.359058   24.555714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.747816    5.527559   24.388427    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.934818    3.668787   23.091202    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.760518    1.883259   11.326297    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.349582    0.021221   10.010826    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.478274    0.027582   12.594839    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.803677    1.868627   13.937181    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823325    1.852467   16.550954    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.501786    0.014434   15.222069    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.515288    0.000527   17.860067    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.829570    1.842882   19.180191    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.841549    1.825299   21.800818    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.532647   -0.026366   20.504582    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.545747   -0.065227   23.139523    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.763549    1.847894   24.381338    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.798095    5.589327   11.389128    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.602601    3.741686    9.949603    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.464929    3.715556   12.582363    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.808818    5.562463   13.948568    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819191    5.558096   16.550422    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.508148    3.706356   15.217987    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.516776    3.695386   17.844192    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.829389    5.541442   19.173276    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.842606    5.504358   21.802930    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.523803    3.688275   20.451843    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.560495    3.659802   23.053107    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.040716    5.400767   24.447897    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.647906    4.955070   26.229734    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.291750    3.519109   26.018975    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.051428    1.842547   26.303102    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.760555    0.128032   25.626843    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.786839   -0.508252   25.694358    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.449966    0.601705    8.162537    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.807194    2.033474    8.374794    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.316281    6.068954    8.694158    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.340866    5.418714    8.764940    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.057941    3.713474    8.087242    ( 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 12:11:53 -5821.859145  -2.79
iter:   2 12:13:09 -5821.761320  -3.22  -2.62
iter:   3 12:14:26 -5821.672959c -4.01  -2.84
iter:   4 12:15:44 -5821.635111c -4.48  -2.95
iter:   5 12:17:09 -5821.618979c -4.53  -3.13
iter:   6 12:18:50 -5821.618124c -5.08  -3.43
iter:   7 12:20:11 -5821.616343c -5.40  -3.55
iter:   8 12:21:44 -5821.616576c -5.54  -3.72
iter:   9 12:23:05 -5821.616136c -5.87  -3.87
iter:  10 12:24:28 -5821.616075c -5.55  -3.96
iter:  11 12:26:01 -5821.615964c -6.43  -4.08c
iter:  12 12:27:20 -5821.615797c -6.43  -4.03c
iter:  13 12:28:42 -5821.615914c -6.33  -4.36c
iter:  14 12:29:58 -5821.615828c -7.45c -4.49c

Converged after 14 iterations.

Dipole moment: (-72.693760, -15.955979, 0.010188) |e|*Ang

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

Kinetic:       +607.589873
Potential:     -656.193698
External:        +0.000000
XC:            -5771.802817
Entropy (-ST):   -0.669819
Local:           -0.874277
--------------------------
Free energy:   -5821.950738
Extrapolated:  -5821.615828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.39614    1.76869
  0   430      0.70199    0.52840
  0   431      0.77680    0.29049
  0   432      0.80424    0.22875

  1   429      0.17523    1.97169
  1   430      0.28280    1.91919
  1   431      0.38315    1.79395
  1   432      0.42934    1.69166


Fermi level: 0.59956

No gap

Forces in eV/Ang:
  0 Cu    0.05921   -0.01765    0.11717
  1 Cu   -0.01208    0.00837    0.02225
  2 Cu    0.00642    0.04090    0.07350
  3 Cu    0.00577    0.00574   -0.03548
  4 Cu   -0.00860   -0.02214   -0.05652
  5 Cu   -0.02395   -0.00835    0.01117
  6 Cu    0.00783    0.01036   -0.03422
  7 Cu   -0.01533   -0.00798   -0.01907
  8 Cu   -0.01435    0.00583   -0.00079
  9 Cu   -0.00155   -0.01333    0.00646
 10 Cu   -0.00447   -0.01042   -0.00118
 11 Cu   -0.00599   -0.00504    0.01348
 12 Cu    0.00535    0.00574   -0.00077
 13 Cu    0.02249   -0.00499   -0.01708
 14 Cu    0.01100   -0.02186   -0.03293
 15 Cu    0.00650   -0.00281   -0.02600
 16 Cu   -0.01012   -0.05451   -0.00888
 17 Cu   -0.03455   -0.00036    0.03187
 18 Cu   -0.01550    0.03461    0.01841
 19 Cu    0.01678   -0.02827    0.03884
 20 Cu   -0.01223    0.01226    0.03615
 21 Cu   -0.02375    0.04880    0.03994
 22 Cu   -0.07162    0.06353    0.11841
 23 Cu    0.04972    0.02958    0.06415
 24 Cu    0.02147   -0.04425   -0.04122
 25 Cu   -0.02024    0.02788   -0.01375
 26 Cu   -0.05382   -0.03498   -0.06430
 27 Cu   -0.12638   -0.01448   -0.04606
 28 Cu   -0.03130    0.00996   -0.04514
 29 Cu    0.00953    0.05416    0.00424
 30 Cu   -0.00396    0.02729    0.02274
 31 Cu    0.01689   -0.03648   -0.01902
 32 Cu   -0.02162    0.00438    0.01453
 33 Cu    0.00422    0.00360   -0.00651
 34 Cu   -0.00632    0.00286    0.02296
 35 Cu    0.01492    0.01702    0.01717
 36 Cu   -0.00056    0.00534   -0.02011
 37 Cu    0.01469   -0.00557   -0.00275
 38 Cu   -0.00777    0.00134   -0.00512
 39 Cu    0.00418    0.01060   -0.00291
 40 Cu    0.02443    0.00721   -0.01552
 41 Cu   -0.02004    0.01344   -0.02056
 42 Cu    0.01272    0.00903    0.02170
 43 Cu   -0.00827   -0.00676   -0.00366
 44 Cu    0.01238   -0.08764    0.00761
 45 Cu   -0.06078    0.01678   -0.12133
 46 Cu    0.01468   -0.00667   -0.10631
 47 Cu   -0.01273   -0.03153   -0.06950
 48 Cu   -0.01320    0.08953   -0.00577
 49 Cu    0.03355    0.02219    0.03313
 50 Cu    0.01976   -0.01230    0.02962
 51 Cu    0.00860    0.00646    0.00091
 52 Cu    0.00060   -0.00551    0.01662
 53 Cu    0.00826   -0.00108    0.00226
 54 Cu   -0.00451   -0.00353    0.00385
 55 Cu   -0.01491   -0.01758   -0.01900
 56 Cu    0.03027   -0.01024    0.04777
 57 Cu    0.00516   -0.02783   -0.02634
 58 Cu    0.02289   -0.02840    0.01141
 59 Cu    0.12399    0.01672    0.03878
 60 Cu    0.01287   -0.01281   -0.03696
 61 Cu    0.07617   -0.06548   -0.12577
 62 Cu    0.03439    0.00012   -0.02967
 63 Cu   -0.01734    0.02815   -0.04011
 64 Cu   -0.00537   -0.00517   -0.00154
 65 Cu   -0.01103    0.02126    0.02958
 66 Cu    0.00187    0.01386   -0.00969
 67 Cu    0.00630    0.00523   -0.01714
 68 Cu    0.01042    0.02116    0.05986
 69 Cu   -0.00828   -0.01151    0.03014
 70 Cu    0.01580   -0.00730   -0.02419
 71 Cu   -0.02332   -0.00240    0.01438
 72 Cl   -0.05165    0.05995    0.08846
 73 Cl   -0.01749    0.00366   -0.00243
 74 Cl    0.05659    0.03915   -0.05896
 75 Cl   -0.04310    0.05759   -0.04284
 76 Cl   -0.01371    0.00898   -0.06804
 77 Cl    0.01637   -0.08917    0.01532
 78 Cl    0.01860   -0.00019    0.01334
 79 Cl    0.02255   -0.01679    0.08098
 80 Cl    0.04196   -0.05729    0.05287
 81 Cl   -0.05862   -0.03743    0.07706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    Cl                 |  
 |    |  Cu   Clu     Cu |  
 |Cl  |Cu    Cu    Cu    |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCu  Cu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    |       Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul   Cu     Cl  |  
 |    |                  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.768501    0.195875    9.847768    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.540703    1.889389   11.345523    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.167595    1.881691   11.307129    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.052702    0.165272    9.939930    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.261707    0.045536   12.590047    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.179924    1.878327   13.919464    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.581163    1.865958   13.941408    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.874640    0.032457   12.555287    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892095    0.006621   15.214482    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588021    1.856799   16.553131    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201977    1.856532   16.548693    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.274931    0.010085   15.224280    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.286551   -0.006834   17.843522    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.215910    1.834558   19.189028    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.596946    1.842571   19.177099    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.899739   -0.002170   17.857784    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.916807   -0.012331   20.486986    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.637151    1.830301   21.808962    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.249207    1.795630   21.827995    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.296910   -0.015024   20.446474    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.304402   -0.043951   23.006339    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.210240    1.848558   24.428036    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.501187    1.824122   24.433419    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.938452   -0.047921   23.088595    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.893905    3.702076    9.966947    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.556127    5.617136   11.252077    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.165405    5.599886   11.304898    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.331658    3.701832   10.012401    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.261711    3.730742   12.595514    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.186890    5.563492   13.908790    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.569081    5.581614   13.887337    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.853192    3.755258   12.567244    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.887899    3.716809   15.206329    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590215    5.550640   16.533278    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.204473    5.553478   16.537832    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.274790    3.711527   15.217205    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280786    3.699351   17.842257    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.211910    5.544680   19.180857    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.604587    5.535304   19.173749    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.902220    3.694836   17.846906    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.923490    3.673163   20.475410    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.626405    5.520117   21.797560    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.229294    5.518476   21.838776    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.300099    3.680659   20.449083    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.337949    3.664526   23.056584    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.334038    5.356384   24.547622    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.742364    5.513251   24.388552    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.936083    3.667874   23.086860    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.764776    1.887009   11.337114    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.347294    0.032422   10.022117    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.476721    0.030062   12.594825    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.803555    1.871115   13.944752    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823413    1.852078   16.552647    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.499189    0.016049   15.221349    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.514048    0.000769   17.861900    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.829164    1.839919   19.177088    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.841619    1.820368   21.797486    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.534446   -0.030020   20.507405    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.546467   -0.065510   23.140872    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.773386    1.848571   24.382179    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.798238    5.594814   11.387230    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.602722    3.728088    9.959056    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.466134    3.720352   12.584639    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.806821    5.566088   13.947479    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817529    5.558077   16.551303    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.506971    3.708823   15.217823    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.516158    3.694418   17.842203    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.828775    5.541196   19.170674    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.841198    5.505732   21.803262    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.522696    3.685335   20.453583    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.561687    3.661512   23.049726    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.051735    5.386016   24.458003    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.652834    4.976777   26.232072    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.269322    3.524261   26.014099    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.055999    1.861656   26.288340    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.737215    0.145688   25.613746    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.778715   -0.493437   25.671450    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.449078    0.584577    8.146869    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.829812    2.028690    8.377933    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.325191    6.053531    8.715406    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.363531    5.400719    8.777490    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.052499    3.692905    8.099876    ( 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 12:31:57 -5821.967574  -2.81
iter:   2 12:33:19 -5822.692205  -2.95  -2.57
iter:   3 12:34:39 -5821.819292  -3.29  -2.37
iter:   4 12:36:00 -5821.638927  -4.32  -2.73
iter:   5 12:37:19 -5821.635608c -4.90  -3.27
iter:   6 12:38:36 -5821.634343c -4.58  -3.33
iter:   7 12:39:52 -5821.632942c -5.80  -3.57
iter:   8 12:41:36 -5821.632752c -5.12  -3.65
iter:   9 12:42:59 -5821.632746c -5.67  -3.84
iter:  10 12:44:16 -5821.632110c -6.08  -3.98
iter:  11 12:45:32 -5821.632280c -6.35  -4.07c
iter:  12 12:46:59 -5821.631849c -6.17  -3.97
iter:  13 12:48:26 -5821.632046c -6.42  -4.22c
iter:  14 12:49:53 -5821.631914c -7.27  -4.46c
iter:  15 12:51:14 -5821.632014c -6.57  -4.46c
iter:  16 12:52:32 -5821.631996c -7.53c -4.60c

Converged after 16 iterations.

Dipole moment: (-72.673522, -17.192596, 0.027128) |e|*Ang

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

Kinetic:       +609.616003
Potential:     -657.810435
External:        +0.000000
XC:            -5772.227706
Entropy (-ST):   -0.669000
Local:           -0.875359
--------------------------
Free energy:   -5821.966496
Extrapolated:  -5821.631996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.41225    1.75907
  0   430      0.71394    0.52661
  0   431      0.78564    0.29715
  0   432      0.81612    0.22798

  1   429      0.18593    1.97191
  1   430      0.29906    1.91542
  1   431      0.39579    1.79183
  1   432      0.43928    1.69567


Fermi level: 0.61106

No gap

Forces in eV/Ang:
  0 Cu    0.01480   -0.02321    0.09843
  1 Cu   -0.02305    0.02800    0.01810
  2 Cu    0.00862    0.06641    0.08714
  3 Cu    0.04135   -0.02575   -0.05152
  4 Cu   -0.02961   -0.00683   -0.04726
  5 Cu   -0.00137   -0.01625    0.01940
  6 Cu   -0.01246    0.00460   -0.02021
  7 Cu    0.01238   -0.00899    0.00037
  8 Cu   -0.01552    0.00249    0.00636
  9 Cu   -0.00457   -0.01471   -0.00718
 10 Cu    0.00359   -0.01165   -0.00075
 11 Cu   -0.01163   -0.00153   -0.00007
 12 Cu    0.00126   -0.00385    0.00712
 13 Cu    0.00891   -0.00863   -0.01699
 14 Cu    0.01397   -0.02061   -0.03255
 15 Cu    0.00705   -0.01246   -0.02892
 16 Cu   -0.00404   -0.04856   -0.01970
 17 Cu   -0.02965    0.00490    0.03146
 18 Cu   -0.00647    0.04190    0.00036
 19 Cu    0.01129   -0.02438    0.02992
 20 Cu    0.00234    0.01562    0.02737
 21 Cu   -0.07381    0.01702    0.03282
 22 Cu   -0.02573    0.06683    0.07733
 23 Cu    0.02567    0.02950    0.05193
 24 Cu    0.07038   -0.01814   -0.03931
 25 Cu   -0.02993    0.02400   -0.01858
 26 Cu   -0.05260   -0.06739   -0.03200
 27 Cu   -0.07631   -0.02639    0.03673
 28 Cu   -0.03034    0.00735   -0.05009
 29 Cu    0.00457    0.04857    0.01126
 30 Cu    0.00077    0.01848    0.03298
 31 Cu    0.01310   -0.03903   -0.00605
 32 Cu   -0.00886    0.00807    0.01637
 33 Cu    0.00041    0.01126    0.00449
 34 Cu   -0.00685    0.01218    0.02643
 35 Cu    0.00620    0.01345    0.00322
 36 Cu    0.00427    0.00456   -0.01783
 37 Cu    0.01527   -0.00195   -0.00954
 38 Cu   -0.01241    0.00267   -0.01530
 39 Cu   -0.00406    0.01192   -0.00334
 40 Cu    0.00525    0.01361   -0.02277
 41 Cu   -0.01567    0.01450   -0.00878
 42 Cu   -0.01741    0.00804    0.00421
 43 Cu   -0.01011   -0.00185    0.01847
 44 Cu    0.02885   -0.08061   -0.00237
 45 Cu   -0.02936    0.02616   -0.11620
 46 Cu    0.08492    0.01956   -0.19821
 47 Cu   -0.02262   -0.03847   -0.07869
 48 Cu   -0.03054    0.08003   -0.00434
 49 Cu    0.11103    0.04905   -0.08323
 50 Cu    0.02144   -0.00851    0.05007
 51 Cu    0.00919   -0.00197   -0.01872
 52 Cu   -0.00401   -0.00436    0.01257
 53 Cu    0.01435   -0.00199    0.00801
 54 Cu   -0.00127   -0.01175   -0.00709
 55 Cu   -0.00629   -0.01383   -0.00404
 56 Cu    0.02798   -0.00418    0.05716
 57 Cu   -0.00051   -0.01780   -0.03682
 58 Cu    0.03528   -0.02387    0.01473
 59 Cu    0.05544    0.02965   -0.07530
 60 Cu    0.00546   -0.02119   -0.03144
 61 Cu    0.04100   -0.07095   -0.09800
 62 Cu    0.02583   -0.00130   -0.02981
 63 Cu   -0.01221    0.02612   -0.03025
 64 Cu   -0.00077    0.00367   -0.01003
 65 Cu   -0.01316    0.01949    0.03013
 66 Cu    0.00478    0.01558    0.00276
 67 Cu    0.01121    0.00196   -0.00546
 68 Cu    0.02997    0.00454    0.05701
 69 Cu    0.00985   -0.00737    0.01779
 70 Cu    0.03182   -0.02539   -0.02187
 71 Cu   -0.12390    0.03297   -0.03210
 72 Cl   -0.08876    0.02998    0.22171
 73 Cl   -0.00910    0.02519    0.03709
 74 Cl    0.04389    0.04989    0.07419
 75 Cl    0.04397    0.02115   -0.02307
 76 Cl   -0.02153   -0.00813   -0.04354
 77 Cl   -0.00259   -0.12963    0.08564
 78 Cl    0.00990   -0.02502   -0.01481
 79 Cl    0.01691    0.00841    0.06927
 80 Cl   -0.02792   -0.01163    0.03444
 81 Cl   -0.03749   -0.03357   -0.01788

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    Cl                 |  
 |    |       Clu     Cu |  
 |Cl  |CuCu  Cu    Cu    |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |CuCuCuCuCuCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul   Cu     Cl  |  
 |    |                  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.775582    0.200034    9.863215    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.536832    1.890836   11.354405    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.166974    1.889069   11.320692    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.048816    0.175917    9.930406    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.259451    0.044648   12.586982    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.175681    1.879993   13.921945    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.580553    1.869016   13.941068    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.871761    0.032117   12.554974    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.889896    0.008513   15.215484    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588050    1.855935   16.555063    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201037    1.855773   16.548300    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.273940    0.010223   15.228293    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.287978   -0.007097   17.843377    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.219201    1.831688   19.187351    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.599527    1.838496   19.172447    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.901101   -0.003140   17.855672    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.917309   -0.020569   20.487724    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.634579    1.825934   21.808436    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.248377    1.794895   21.830249    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.300280   -0.020690   20.448466    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.305010   -0.049185   23.007555    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.215446    1.856944   24.431235    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.496767    1.841222   24.428621    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.945010   -0.050161   23.100024    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.888432    3.693827    9.963108    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.553090    5.623492   11.250752    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.157307    5.599753   11.294262    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.318468    3.696283   10.032558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.257824    3.736401   12.596095    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.186524    5.571699   13.907750    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.567769    5.586689   13.891447    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.854430    3.756003   12.564780    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.884739    3.719640   15.208336    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.591232    5.551597   16.533445    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203241    5.554455   16.540099    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.275815    3.715375   15.221796    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.281168    3.700220   17.838998    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.214179    5.542845   19.179972    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.605145    5.534197   19.171987    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.903241    3.695703   17.847242    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.928009    3.671270   20.472910    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.626678    5.518809   21.794807    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.231840    5.518787   21.839472    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.299547    3.678616   20.443014    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.339486    3.655847   23.045706    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.326154    5.352372   24.530629    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.746422    5.500696   24.370399    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.935567    3.662620   23.074164    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.763211    1.895701   11.347721    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.357413    0.049529   10.020174    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.476839    0.031657   12.600470    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.804185    1.872999   13.951014    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823134    1.851284   16.555798    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.498878    0.017264   15.222903    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.513063   -0.000198   17.861837    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.828204    1.836029   19.172700    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.845344    1.814803   21.797473    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.535772   -0.035114   20.503353    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.549890   -0.071863   23.141739    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.784427    1.854546   24.358825    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.798075    5.599784   11.385843    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.608441    3.710881    9.961930    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.468664    3.724807   12.585489    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.803478    5.571811   13.945750    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.816216    5.558381   16.551525    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.504513    3.712824   15.222620    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.516258    3.695438   17.840260    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.829815    5.541138   19.166610    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.843511    5.506467   21.807089    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.523188    3.682057   20.454032    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.566099    3.660136   23.040600    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.049678    5.376056   24.461496    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.645116    5.013923   26.267117    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.236584    3.529483   26.018994    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.062514    1.888448   26.271797    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.728819    0.166133   25.597330    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.772627   -0.485828   25.650983    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.450554    0.540673    8.133247    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.862774    2.023652    8.373999    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.331472    6.045350    8.737084    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.372896    5.380914    8.794714    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.046110    3.666719    8.120870    ( 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 12:54:43 -5821.736206  -2.68
iter:   2 12:56:00 -5821.699128  -3.97  -2.90
iter:   3 12:57:32 -5821.768997c -4.08  -3.00
iter:   4 12:59:10 -5821.692271c -4.01  -2.82
iter:   5 13:00:36 -5821.668600c -4.49  -3.08
iter:   6 13:02:18 -5821.661027c -5.02  -3.31
iter:   7 13:03:50 -5821.659865c -5.33  -3.51
iter:   8 13:05:09 -5821.660982c -5.09  -3.62
iter:   9 13:06:24 -5821.660905c -5.91  -3.79
iter:  10 13:07:40 -5821.659567c -5.31  -3.87
iter:  11 13:08:56 -5821.659461c -6.57  -4.14c
iter:  12 13:10:11 -5821.659577c -6.57  -4.14c
iter:  13 13:11:26 -5821.659360c -6.22  -4.19c
iter:  14 13:12:42 -5821.659312c -7.48c -4.48c

Converged after 14 iterations.

Dipole moment: (-73.204606, -18.849521, -0.005939) |e|*Ang

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

Kinetic:       +610.500133
Potential:     -658.478673
External:        +0.000000
XC:            -5772.468370
Entropy (-ST):   -0.669753
Local:           -0.877525
--------------------------
Free energy:   -5821.994188
Extrapolated:  -5821.659312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.41611    1.74631
  0   430      0.71120    0.52937
  0   431      0.78125    0.30317
  0   432      0.81265    0.23090

  1   429      0.18247    1.97230
  1   430      0.30168    1.91156
  1   431      0.39418    1.79105
  1   432      0.43510    1.70117


Fermi level: 0.60902

No gap

Forces in eV/Ang:
  0 Cu    0.00818    0.01003    0.06056
  1 Cu   -0.01497    0.02153   -0.00603
  2 Cu    0.01245    0.03158    0.05256
  3 Cu    0.07561   -0.01379   -0.00101
  4 Cu   -0.03203    0.01525   -0.02561
  5 Cu    0.02081   -0.00575    0.03485
  6 Cu   -0.02884   -0.00102    0.00079
  7 Cu    0.02596   -0.00782    0.01833
  8 Cu   -0.00938    0.00465    0.00720
  9 Cu   -0.00462   -0.00729   -0.02060
 10 Cu    0.00672   -0.00275    0.00161
 11 Cu   -0.01191    0.00728   -0.01672
 12 Cu   -0.00379   -0.01201    0.01375
 13 Cu   -0.00786   -0.00889   -0.00497
 14 Cu    0.00834   -0.01012   -0.00110
 15 Cu    0.00535   -0.01463   -0.01309
 16 Cu    0.00447   -0.01032   -0.00061
 17 Cu    0.00051   -0.02173   -0.00228
 18 Cu    0.00524    0.00385   -0.01882
 19 Cu   -0.00040   -0.00517    0.01681
 20 Cu    0.02779    0.01911    0.03973
 21 Cu   -0.05318    0.02085    0.02778
 22 Cu    0.03530    0.05029    0.04966
 23 Cu    0.00131    0.05222    0.00579
 24 Cu    0.04816   -0.02265   -0.02672
 25 Cu   -0.03206   -0.01432   -0.00899
 26 Cu    0.00756   -0.03836   -0.00790
 27 Cu    0.00797   -0.01189    0.02370
 28 Cu   -0.00248    0.02016    0.00677
 29 Cu   -0.00546    0.00816    0.00300
 30 Cu   -0.00017   -0.00339    0.00814
 31 Cu   -0.00757   -0.00030    0.01983
 32 Cu    0.00803    0.00856    0.00341
 33 Cu   -0.00515    0.01564    0.01203
 34 Cu   -0.00528    0.01519    0.01155
 35 Cu   -0.01177    0.00403   -0.02525
 36 Cu    0.00674   -0.00124    0.00072
 37 Cu    0.00868   -0.00534   -0.00600
 38 Cu   -0.00805   -0.00321   -0.01413
 39 Cu   -0.00634    0.00218   -0.00251
 40 Cu   -0.02060    0.00750   -0.02910
 41 Cu   -0.00857    0.00872   -0.02293
 42 Cu   -0.02446    0.00618   -0.02231
 43 Cu   -0.00514   -0.00511    0.02394
 44 Cu    0.01475    0.00232    0.00732
 45 Cu   -0.00394   -0.00733   -0.05911
 46 Cu   -0.09948   -0.04874    0.08490
 47 Cu   -0.00198   -0.04299   -0.05845
 48 Cu   -0.01762   -0.00152   -0.00232
 49 Cu    0.04308    0.03184    0.00208
 50 Cu    0.00583   -0.00852    0.00501
 51 Cu    0.00597    0.00479   -0.01939
 52 Cu   -0.00682    0.00100   -0.00181
 53 Cu    0.00854    0.00297    0.01762
 54 Cu    0.00487   -0.01549   -0.01339
 55 Cu    0.01218   -0.00441    0.02532
 56 Cu    0.00436   -0.01838   -0.00998
 57 Cu   -0.00019    0.00231   -0.00569
 58 Cu    0.02664    0.01379    0.00878
 59 Cu    0.01037    0.01092    0.00821
 60 Cu   -0.02870   -0.01476   -0.03892
 61 Cu   -0.04111   -0.05307   -0.03748
 62 Cu   -0.00050    0.02385    0.00138
 63 Cu    0.00146    0.00425   -0.01292
 64 Cu    0.00401    0.01244   -0.01492
 65 Cu   -0.00843    0.00995    0.00165
 66 Cu    0.00443    0.00695    0.01985
 67 Cu    0.01281   -0.00758    0.01778
 68 Cu    0.03167   -0.01604    0.02167
 69 Cu    0.02814    0.00172    0.00236
 70 Cu    0.00823   -0.01828    0.00214
 71 Cu   -0.03647    0.00195    0.02536
 72 Cl    0.02630    0.11303   -0.15459
 73 Cl    0.02018    0.06884   -0.01039
 74 Cl   -0.05488    0.03159    0.08121
 75 Cl    0.05874   -0.02467   -0.00712
 76 Cl   -0.04613    0.00669   -0.02716
 77 Cl    0.02063   -0.06699   -0.02263
 78 Cl   -0.01582   -0.07334   -0.00079
 79 Cl    0.02874    0.00335    0.02872
 80 Cl   -0.05006    0.02752   -0.00070
 81 Cl    0.03666   -0.04219   -0.12429

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |             Cl   |  
 |    Cl                 |  
 |    |       Clu     Cu |  
 |Cl  |CuCu  Cu    Cu    |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |CuCuCuCuCuCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul   Cu     Cl  |  
 |    |                  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.784814    0.196439    9.883878    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.532940    1.895217   11.351462    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.169906    1.895339   11.333689    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.058239    0.175629    9.926758    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.255183    0.044304   12.578842    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.176235    1.879278   13.925845    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.577532    1.869574   13.936332    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.873000    0.029288   12.554236    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.887670    0.009670   15.214636    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587419    1.854420   16.552993    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201234    1.854980   16.547814    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.272240    0.010635   15.226486    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.288229   -0.008104   17.845595    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.220453    1.829955   19.186927    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.601480    1.835380   19.171992    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.902408   -0.004953   17.853179    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.917260   -0.025603   20.489120    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.631707    1.822553   21.811379    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.246872    1.797156   21.829264    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.301202   -0.022931   20.455655    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.307877   -0.044192   23.019045    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.212294    1.864931   24.435690    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.497169    1.854129   24.447682    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.948735   -0.041361   23.108060    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.890907    3.685898    9.958430    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.547133    5.619504   11.246894    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.153816    5.591423   11.286245    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.310703    3.695017   10.024859    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.256693    3.739921   12.591014    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.186485    5.576472   13.906347    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.567299    5.588070   13.891716    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.855837    3.754078   12.565715    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.883540    3.721286   15.208645    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.591171    5.553701   16.533695    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201940    5.556320   16.542379    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.275616    3.717485   15.218868    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.281912    3.700413   17.837943    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.216312    5.541619   19.180912    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.603893    5.533634   19.170179    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.903054    3.696474   17.847472    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.927561    3.672007   20.469514    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.623421    5.520693   21.791070    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.230535    5.521409   21.839898    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.297752    3.676684   20.446002    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.339933    3.647021   23.048561    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.317026    5.356371   24.509374    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.739405    5.497845   24.362720    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.933107    3.656188   23.060917    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.762412    1.904611   11.345375    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.365512    0.052729   10.027076    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.479948    0.029925   12.603577    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.806089    1.874794   13.948584    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822354    1.851076   16.556603    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.500259    0.017836   15.224896    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.513034   -0.002309   17.861391    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.828430    1.833822   19.175677    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.846552    1.811502   21.802487    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.536169   -0.036684   20.503308    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.555393   -0.067959   23.145344    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.793048    1.855982   24.368528    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.795284    5.595194   11.374321    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.608179    3.697573    9.943334    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.471482    3.728458   12.582684    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.802655    5.573952   13.939063    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.815969    5.559458   16.549144    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.502557    3.715863   15.223143    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.516864    3.696988   17.842145    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.831602    5.540713   19.168450    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.847751    5.506631   21.815108    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.526036    3.681429   20.459054    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.569415    3.656193   23.042852    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.041408    5.375559   24.464805    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.644156    5.022043   26.255352    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.245918    3.539221   26.015751    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.065837    1.892205   26.288438    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.725823    0.165631   25.597715    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.761179   -0.481102   25.641074    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.453306    0.534629    8.136579    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.854069    2.013658    8.376533    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.341177    6.041206    8.747995    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.377491    5.381953    8.793965    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.040724    3.661906    8.101799    ( 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 13:14:42 -5821.845559  -2.95
iter:   2 13:15:57 -5821.760296  -3.40  -2.70
iter:   3 13:17:28 -5821.694897c -4.38  -2.94
iter:   4 13:19:17 -5821.692823c -4.82  -3.13
iter:   5 13:20:49 -5821.679624c -4.41  -3.16
iter:   6 13:22:05 -5821.678011c -5.54  -3.56
iter:   7 13:23:21 -5821.677122c -5.52  -3.70
iter:   8 13:24:38 -5821.677480c -5.82  -3.84
iter:   9 13:25:53 -5821.677241c -6.28  -3.97
iter:  10 13:27:08 -5821.677108c -6.10  -4.12c
iter:  11 13:28:31 -5821.677052c -7.00  -4.21c
iter:  12 13:29:48 -5821.676935c -6.72  -4.27c
iter:  13 13:31:09 -5821.677034c -6.94  -4.41c
iter:  14 13:32:25 -5821.676976c -7.54c -4.59c

Converged after 14 iterations.

Dipole moment: (-73.823264, -18.909066, 0.003885) |e|*Ang

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

Kinetic:       +610.692415
Potential:     -658.662845
External:        +0.000000
XC:            -5772.494009
Entropy (-ST):   -0.669167
Local:           -0.877954
--------------------------
Free energy:   -5822.011560
Extrapolated:  -5821.676976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.42565    1.73426
  0   430      0.71595    0.52729
  0   431      0.78280    0.31007
  0   432      0.81855    0.22748

  1   429      0.18690    1.97224
  1   430      0.30673    1.91085
  1   431      0.39854    1.79076
  1   432      0.43992    1.69963


Fermi level: 0.61324

No gap

Forces in eV/Ang:
  0 Cu    0.00762    0.02798    0.02594
  1 Cu    0.00764    0.00854    0.00759
  2 Cu    0.00369   -0.00291    0.01371
  3 Cu    0.04087    0.01687    0.02407
  4 Cu   -0.01091    0.01358   -0.00757
  5 Cu    0.01958    0.00011    0.03179
  6 Cu   -0.01205   -0.00529    0.01091
  7 Cu    0.01321    0.00211    0.02252
  8 Cu   -0.00197    0.00310    0.00239
  9 Cu   -0.00714    0.00331   -0.01772
 10 Cu    0.00553    0.00982    0.00987
 11 Cu   -0.00819    0.00864   -0.02036
 12 Cu   -0.00747   -0.00315    0.00877
 13 Cu   -0.01119   -0.00275   -0.00428
 14 Cu   -0.00065   -0.00283    0.00357
 15 Cu   -0.00089   -0.00190    0.00454
 16 Cu    0.00895    0.01813   -0.00390
 17 Cu    0.01690   -0.02427   -0.01307
 18 Cu    0.02037   -0.02202   -0.02738
 19 Cu   -0.00657    0.00279   -0.00619
 20 Cu    0.03428    0.00423    0.01952
 21 Cu   -0.03609    0.00571    0.00699
 22 Cu    0.06015    0.03015    0.01005
 23 Cu   -0.02000    0.02033   -0.01860
 24 Cu    0.03572   -0.00518   -0.00786
 25 Cu    0.00011   -0.02100    0.01459
 26 Cu    0.02521   -0.01124    0.01158
 27 Cu    0.01487   -0.01175   -0.02355
 28 Cu    0.01002    0.01818    0.02005
 29 Cu   -0.00958   -0.01634    0.00199
 30 Cu    0.00069   -0.00469   -0.00841
 31 Cu   -0.01992    0.02133    0.02708
 32 Cu    0.01056    0.00280    0.00098
 33 Cu   -0.01231    0.00527    0.00248
 34 Cu    0.00039    0.00174   -0.00803
 35 Cu   -0.01700   -0.00124   -0.01733
 36 Cu    0.00245   -0.01086    0.00250
 37 Cu    0.00245   -0.00372   -0.00604
 38 Cu   -0.00253   -0.00200   -0.00916
 39 Cu   -0.00616   -0.01019   -0.01183
 40 Cu   -0.02001   -0.00052   -0.03597
 41 Cu    0.01023    0.00704    0.01133
 42 Cu   -0.01520    0.00011   -0.02111
 43 Cu    0.00903   -0.00531    0.00563
 44 Cu    0.00089    0.05060    0.00402
 45 Cu    0.00079   -0.02713   -0.02291
 46 Cu   -0.05176   -0.04271    0.02363
 47 Cu   -0.00128   -0.00408   -0.01878
 48 Cu   -0.00008   -0.05368   -0.00469
 49 Cu    0.01839    0.03704    0.01115
 50 Cu   -0.01181   -0.00639   -0.02014
 51 Cu   -0.00926    0.00493   -0.00900
 52 Cu   -0.00180    0.01077   -0.00371
 53 Cu    0.00146    0.00072    0.00638
 54 Cu    0.01256   -0.00527   -0.00476
 55 Cu    0.01752    0.00144    0.01563
 56 Cu   -0.01091   -0.01788   -0.01684
 57 Cu    0.00066    0.00524    0.00565
 58 Cu    0.00263    0.02277   -0.01282
 59 Cu   -0.01861    0.01167    0.01201
 60 Cu   -0.03675   -0.00299   -0.01938
 61 Cu   -0.06361   -0.03307   -0.00707
 62 Cu   -0.01724    0.02591    0.01363
 63 Cu    0.00567   -0.00211    0.00327
 64 Cu    0.00793    0.00313   -0.01037
 65 Cu    0.00079    0.00321   -0.00636
 66 Cu    0.00745   -0.00378    0.01555
 67 Cu    0.00904   -0.00932    0.01760
 68 Cu    0.01185   -0.01268    0.00722
 69 Cu    0.01291    0.00555   -0.01653
 70 Cu   -0.00508   -0.01129   -0.00644
 71 Cu   -0.03219   -0.01010   -0.01894
 72 Cl   -0.02231    0.07989    0.00608
 73 Cl    0.00343    0.08587    0.00347
 74 Cl   -0.06642    0.03868    0.09524
 75 Cl    0.05965   -0.01608   -0.00081
 76 Cl   -0.00438    0.02013    0.01281
 77 Cl    0.03107   -0.08122   -0.01663
 78 Cl   -0.00223   -0.08390    0.00098
 79 Cl    0.01356   -0.03117   -0.01144
 80 Cl   -0.06945    0.02074    0.00722
 81 Cl    0.07657   -0.03465   -0.07696

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    Cl            Cl   |  
 |    |                  |  
 |    |       Clu     Cu |  
 |Cl  |CuCu  Cu    Cu    |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |CuCuCuCuCuCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul   Cu     Cl  |  
 |    |                  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.796041    0.206387    9.912450    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.528768    1.900810   11.361720    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.170683    1.906913   11.356362    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.073909    0.189295    9.920434    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.247162    0.047399   12.573094    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.177081    1.881592   13.937224    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.571246    1.872573   13.938527    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.874982    0.028461   12.561266    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.884023    0.013198   15.217111    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585894    1.853467   16.549815    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201744    1.855732   16.548870    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.268614    0.013242   15.225995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.288294   -0.010616   17.848505    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.221265    1.824870   19.184289    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.605231    1.829146   19.168046    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.904504   -0.008087   17.851009    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.920039   -0.032553   20.490534    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.631525    1.810423   21.806689    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.249940    1.792269   21.824067    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.303921   -0.029623   20.458404    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.317431   -0.047976   23.028731    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.209824    1.878972   24.442987    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.504913    1.886555   24.449812    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.950588   -0.036733   23.119469    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.892314    3.671858    9.950616    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.538893    5.621276   11.246625    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.153114    5.588685   11.273677    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.295388    3.685691   10.040885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.253985    3.751998   12.597968    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.183593    5.583352   13.904843    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.565669    5.592468   13.895517    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.852756    3.759254   12.570937    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.882796    3.726306   15.210918    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589839    5.557624   16.535881    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.199931    5.559525   16.544024    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.272140    3.722299   15.218342    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.283644    3.699478   17.835212    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.220022    5.537939   19.178252    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.603831    5.531403   19.165172    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.902613    3.695689   17.846036    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.926857    3.669694   20.458352    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.625079    5.520868   21.784884    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.228214    5.522312   21.832781    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.298211    3.672713   20.442003    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.342114    3.646732   23.033521    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.307276    5.347016   24.480171    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.721579    5.470342   24.358198    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.933304    3.643502   23.037311    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.759944    1.904593   11.360887    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.380666    0.079957   10.034587    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.477903    0.030005   12.607823    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.805819    1.878602   13.952924    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820835    1.852033   16.559036    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.500447    0.019941   15.229940    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.514437   -0.006205   17.858852    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.832117    1.828944   19.176203    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.849289    1.799709   21.795990    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.537962   -0.041199   20.499591    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.563560   -0.069558   23.145442    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.808657    1.865590   24.352927    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.785490    5.599698   11.364703    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.600035    3.664388    9.941890    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.471679    3.741112   12.587671    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.799995    5.580620   13.936718    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.816125    5.562083   16.546007    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.498924    3.722076   15.226960    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.518560    3.697963   17.845012    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.835548    5.538040   19.168784    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.855915    5.503443   21.820841    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.532304    3.678407   20.456617    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.573379    3.650646   23.032027    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.028250    5.361868   24.471106    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.637349    5.087166   26.276632    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.214979    3.569593   26.021688    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.054252    1.933904   26.290496    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.729443    0.182769   25.580560    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.745529   -0.463643   25.616978    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.463695    0.471181    8.103940    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.886119    1.983111    8.370122    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.356175    6.022828    8.773139    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.374254    5.366536    8.811577    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.051021    3.619435    8.099863    ( 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 13:34:27 -5822.240833  -2.38
iter:   2 13:35:43 -5821.970363  -2.96  -2.51
iter:   3 13:36:59 -5821.886758c -3.63  -2.63
iter:   4 13:38:14 -5821.717603c -4.35  -2.72
iter:   5 13:39:29 -5821.711887c -3.87  -3.05
iter:   6 13:40:54 -5821.700056c -5.01  -3.19
iter:   7 13:42:25 -5821.697561c -4.91  -3.41
iter:   8 13:43:40 -5821.698400c -5.32  -3.55
iter:   9 13:44:56 -5821.699491c -5.49  -3.67
iter:  10 13:46:11 -5821.698564c -5.71  -3.61
iter:  11 13:47:27 -5821.697396c -5.89  -3.87
iter:  12 13:48:43 -5821.696854c -5.87  -4.03c
iter:  13 13:49:58 -5821.696965c -6.67  -4.20c
iter:  14 13:51:13 -5821.696882c -6.46  -4.25c
iter:  15 13:52:33 -5821.696875c -6.51  -4.38c
iter:  16 13:54:00 -5821.696832c -7.51c -4.57c

Converged after 16 iterations.

Dipole moment: (-73.200966, -21.531034, 0.009441) |e|*Ang

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

Kinetic:       +610.340006
Potential:     -658.338576
External:        +0.000000
XC:            -5772.483193
Entropy (-ST):   -0.669905
Local:           -0.880116
--------------------------
Free energy:   -5822.031784
Extrapolated:  -5821.696832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.42368    1.71232
  0   430      0.70607    0.52222
  0   431      0.76897    0.31707
  0   432      0.80486    0.23257

  1   429      0.17400    1.97271
  1   430      0.30142    1.90572
  1   431      0.38552    1.79418
  1   432      0.42620    1.70606


Fermi level: 0.60205

No gap

Forces in eV/Ang:
  0 Cu    0.00208    0.01261   -0.01242
  1 Cu    0.02642    0.01080    0.00849
  2 Cu   -0.00914   -0.03229   -0.00635
  3 Cu   -0.02451    0.02167   -0.02007
  4 Cu    0.02415   -0.00720    0.01812
  5 Cu    0.00806    0.00725    0.01316
  6 Cu    0.01257   -0.00586    0.00738
  7 Cu   -0.01468    0.00355    0.01773
  8 Cu    0.00860   -0.00243    0.00027
  9 Cu   -0.00512    0.00987   -0.00159
 10 Cu    0.00089    0.01512    0.02446
 11 Cu   -0.00163    0.00506   -0.01818
 12 Cu   -0.00670    0.00883   -0.00294
 13 Cu    0.00075    0.00388    0.00024
 14 Cu   -0.01228    0.00270    0.01399
 15 Cu   -0.00492    0.01116    0.02272
 16 Cu    0.00899    0.03329   -0.00647
 17 Cu    0.01549   -0.00340   -0.01568
 18 Cu    0.02278   -0.03196   -0.02088
 19 Cu   -0.00874    0.00707   -0.00507
 20 Cu    0.01894    0.00852    0.01769
 21 Cu    0.01777    0.03436    0.01209
 22 Cu    0.03064   -0.00409    0.05256
 23 Cu   -0.02723   -0.02386   -0.03829
 24 Cu   -0.01216   -0.03385   -0.01351
 25 Cu    0.02503   -0.03751    0.02271
 26 Cu    0.02073    0.01699    0.03796
 27 Cu    0.03618    0.00641   -0.08505
 28 Cu    0.00386    0.00148    0.00903
 29 Cu   -0.00741   -0.02938    0.00486
 30 Cu   -0.00567    0.00471   -0.02179
 31 Cu   -0.01939    0.03108    0.01429
 32 Cu   -0.00113   -0.00377    0.00106
 33 Cu   -0.01253   -0.00710   -0.01217
 34 Cu    0.00434   -0.01170   -0.01850
 35 Cu   -0.00984   -0.00446   -0.00511
 36 Cu   -0.00214   -0.01442    0.00814
 37 Cu   -0.00769    0.00272   -0.00038
 38 Cu    0.00952    0.00249    0.00647
 39 Cu   -0.00030   -0.01522   -0.01959
 40 Cu   -0.00882   -0.00832   -0.01800
 41 Cu    0.02827    0.00374    0.03241
 42 Cu    0.01392   -0.00181   -0.01660
 43 Cu    0.02270   -0.00979    0.00486
 44 Cu   -0.01706    0.04526    0.01636
 45 Cu   -0.00387   -0.01410    0.01063
 46 Cu   -0.00696   -0.02860    0.01310
 47 Cu    0.00235    0.03988    0.01070
 48 Cu    0.02325   -0.04909   -0.02133
 49 Cu    0.04911    0.04319   -0.08394
 50 Cu   -0.02672   -0.00451   -0.02293
 51 Cu   -0.02455    0.00922   -0.00671
 52 Cu    0.00191    0.01403   -0.00172
 53 Cu   -0.01045   -0.00304   -0.01046
 54 Cu    0.01350    0.00666    0.01665
 55 Cu    0.00978    0.00444    0.00638
 56 Cu   -0.00507   -0.00185   -0.00944
 57 Cu    0.00563   -0.00316    0.02055
 58 Cu   -0.01971    0.03846   -0.02098
 59 Cu   -0.05004   -0.00688    0.06617
 60 Cu   -0.01723   -0.01093   -0.01624
 61 Cu   -0.03244    0.00470   -0.05612
 62 Cu   -0.01710    0.00209    0.01294
 63 Cu    0.00687   -0.00443    0.00225
 64 Cu    0.00671   -0.00932    0.00802
 65 Cu    0.01219   -0.00219   -0.01204
 66 Cu    0.00507   -0.01032    0.00545
 67 Cu    0.00116   -0.00521    0.01975
 68 Cu   -0.02513    0.00919   -0.01890
 69 Cu   -0.01029    0.00626   -0.01033
 70 Cu   -0.02164   -0.01204   -0.00257
 71 Cu   -0.00913   -0.00708   -0.00381
 72 Cl   -0.04190    0.03592   -0.01428
 73 Cl    0.01452    0.03926   -0.02831
 74 Cl   -0.03303    0.02381    0.00998
 75 Cl   -0.00850    0.02329    0.00981
 76 Cl    0.03750    0.00543    0.00860
 77 Cl    0.01878   -0.06842    0.11966
 78 Cl   -0.01363   -0.03455    0.02502
 79 Cl   -0.02293   -0.01910   -0.01505
 80 Cl    0.00245   -0.01781   -0.01130
 81 Cl    0.04479   -0.01343    0.00986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.803099    0.206063    9.925065    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.529865    1.904886   11.360692    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.171504    1.906943   11.363711    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.079520    0.192333    9.917315    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.247070    0.046771   12.569879    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.179001    1.882257   13.941649    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.570561    1.872147   13.936479    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.874355    0.027153   12.563483    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.883653    0.013750   15.216176    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584676    1.854048   16.547662    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202077    1.857625   16.551528    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.267236    0.014340   15.221886    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.287447   -0.010343   17.849940    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.221708    1.824101   19.184239    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.604979    1.827466   19.169882    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.904695   -0.007854   17.852722    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.921413   -0.031027   20.491062    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.631999    1.807130   21.806448    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.252265    1.788995   21.820116    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.303155   -0.030143   20.462024    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.322594   -0.043792   23.038768    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.209540    1.887595   24.445776    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.511795    1.895739   24.467262    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.948416   -0.033916   23.120148    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.892785    3.663387    9.947476    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.538075    5.613254   11.247164    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.154819    5.585635   11.272627    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.294779    3.685527   10.022921    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.254333    3.754853   12.596429    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.182304    5.582227   13.903937    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.564741    5.593683   13.892218    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850807    3.762524   12.574119    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.882303    3.727043   15.210854    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587918    5.558248   16.534477    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.199653    5.559250   16.542427    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.270170    3.723087   15.215227    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.283919    3.697411   17.835584    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.220470    5.537348   19.178980    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.604264    5.531240   19.164742    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.902296    3.693760   17.843626    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.924894    3.668863   20.453341    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.626745    5.522611   21.786623    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.228564    5.523803   21.830642    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.300120    3.670132   20.444485    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.339909    3.647842   23.036068    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.300470    5.347428   24.467080    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.717103    5.465730   24.352007    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.931972    3.644034   23.030058    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.762648    1.902983   11.357992    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.389824    0.086437   10.032603    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.476279    0.028322   12.606582    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.803748    1.881018   13.950287    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820551    1.854046   16.559122    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.499923    0.019979   15.229811    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.516419   -0.006880   17.860487    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.834113    1.828112   19.179376    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.848771    1.796916   21.797698    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.538929   -0.042317   20.502670    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.564915   -0.061395   23.144998    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.807875    1.865838   24.369040    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.780447    5.595497   11.354762    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.592926    3.654897    9.924392    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.470977    3.744473   12.587770    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.800551    5.581415   13.932843    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.816992    5.561793   16.544922    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.499170    3.723782   15.225186    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.519781    3.697335   17.847338    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.836957    5.536884   19.172882    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.855944    5.504219   21.824006    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.533184    3.678830   20.458123    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.572710    3.646507   23.033348    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.019453    5.360463   24.471116    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.630635    5.094634   26.273142    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.223990    3.584615   26.017128    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.050656    1.940302   26.307605    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.727598    0.184145   25.582550    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.741501   -0.457877   25.611997    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.468520    0.460433    8.116641    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.877586    1.968632    8.374398    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.361454    6.015259    8.778232    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.375825    5.366360    8.809710    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.055411    3.613924    8.085070    ( 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 13:55:59 -5821.854228  -3.13
iter:   2 13:57:18 -5822.357268  -3.29  -2.77
iter:   3 13:58:34 -5821.737403  -3.69  -2.46
iter:   4 13:59:59 -5821.710184  -4.89  -3.11
iter:   5 14:01:26 -5821.706690c -4.80  -3.32
iter:   6 14:02:40 -5821.707338c -5.12  -3.56
iter:   7 14:03:55 -5821.705842c -5.22  -3.70
iter:   8 14:05:10 -5821.706047c -6.30  -3.94
iter:   9 14:06:37 -5821.706043c -5.95  -4.02c
iter:  10 14:08:00 -5821.705963c -6.34  -3.99
iter:  11 14:09:15 -5821.705711c -6.50  -4.01c
iter:  12 14:10:30 -5821.705721c -6.70  -4.34c
iter:  13 14:11:44 -5821.705817c -7.00  -4.47c
iter:  14 14:13:03 -5821.705709c -7.45c -4.55c

Converged after 14 iterations.

Dipole moment: (-73.212717, -22.422851, -0.003022) |e|*Ang

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

Kinetic:       +610.421654
Potential:     -658.451305
External:        +0.000000
XC:            -5772.471367
Entropy (-ST):   -0.668861
Local:           -0.870261
--------------------------
Free energy:   -5822.040139
Extrapolated:  -5821.705709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.43230    1.70751
  0   430      0.71427    0.51640
  0   431      0.77426    0.32081
  0   432      0.81303    0.22953

  1   429      0.18081    1.97267
  1   430      0.30700    1.90671
  1   431      0.39230    1.79402
  1   432      0.43303    1.70569


Fermi level: 0.60874

No gap

Forces in eV/Ang:
  0 Cu   -0.01358   -0.01777   -0.01913
  1 Cu    0.01242    0.00912    0.01394
  2 Cu    0.00004   -0.02368   -0.01552
  3 Cu    0.02274   -0.00054    0.03022
  4 Cu    0.01944   -0.01456    0.00879
  5 Cu   -0.00620    0.00617    0.00287
  6 Cu    0.01559    0.00040    0.01243
  7 Cu   -0.01750    0.00386    0.01056
  8 Cu    0.00900   -0.00405    0.01096
  9 Cu   -0.00132    0.00068    0.00405
 10 Cu    0.00149    0.00167    0.01340
 11 Cu   -0.00084    0.00517   -0.00051
 12 Cu   -0.00144    0.00731   -0.01399
 13 Cu    0.00668    0.00705   -0.00285
 14 Cu   -0.00952    0.00368   -0.00201
 15 Cu   -0.00382    0.00808    0.00665
 16 Cu    0.00180    0.01902   -0.01432
 17 Cu    0.00867    0.02018    0.01046
 18 Cu    0.00272   -0.00662   -0.00190
 19 Cu    0.00092    0.00042   -0.00435
 20 Cu   -0.00875    0.00506   -0.00032
 21 Cu    0.00819    0.00939   -0.00690
 22 Cu   -0.01700    0.00300    0.01627
 23 Cu   -0.00926   -0.02283   -0.02521
 24 Cu   -0.00538   -0.00942    0.00997
 25 Cu    0.02532   -0.01628    0.00904
 26 Cu    0.01314    0.02954    0.02203
 27 Cu    0.03618   -0.00178   -0.00246
 28 Cu   -0.01123   -0.01513   -0.02437
 29 Cu   -0.00190   -0.01832    0.01231
 30 Cu   -0.00487    0.00431    0.00017
 31 Cu   -0.00248    0.00771   -0.00051
 32 Cu   -0.00615   -0.00695    0.00185
 33 Cu   -0.00464   -0.00576   -0.00902
 34 Cu    0.00432   -0.00833   -0.00555
 35 Cu    0.00157   -0.00675    0.00502
 36 Cu   -0.00029   -0.00273    0.00806
 37 Cu   -0.00891    0.00499   -0.01113
 38 Cu    0.00770    0.00441    0.00799
 39 Cu   -0.00087   -0.00220   -0.01273
 40 Cu    0.00568   -0.00537   -0.00479
 41 Cu    0.01527    0.00402    0.01218
 42 Cu    0.01899   -0.00362   -0.01205
 43 Cu    0.01606    0.00480    0.00193
 44 Cu   -0.01411    0.00301    0.01792
 45 Cu    0.01250    0.01583    0.02272
 46 Cu   -0.01187   -0.02001    0.04350
 47 Cu    0.00293    0.01892    0.01316
 48 Cu    0.01509   -0.00163   -0.01787
 49 Cu   -0.03928    0.01137    0.03215
 50 Cu   -0.01632   -0.00463   -0.02349
 51 Cu   -0.01671   -0.00396   -0.00384
 52 Cu    0.00003    0.00193   -0.00630
 53 Cu   -0.00814   -0.00391   -0.00728
 54 Cu    0.00483    0.00552    0.00977
 55 Cu   -0.00231    0.00690   -0.00465
 56 Cu    0.01184    0.01421    0.01892
 57 Cu    0.00475   -0.00413   -0.00209
 58 Cu   -0.02661    0.01669   -0.00899
 59 Cu   -0.02632    0.00094    0.02413
 60 Cu    0.00866   -0.00384   -0.00030
 61 Cu    0.00820   -0.00038   -0.00916
 62 Cu   -0.00818   -0.02175   -0.01336
 63 Cu   -0.00112    0.00040    0.00228
 64 Cu    0.00114   -0.00750    0.01517
 65 Cu    0.00919   -0.00347    0.00179
 66 Cu    0.00126   -0.00112   -0.00317
 67 Cu    0.00048   -0.00474    0.00144
 68 Cu   -0.01951    0.01479   -0.01361
 69 Cu   -0.01504    0.00097   -0.01238
 70 Cu   -0.01385   -0.00887   -0.01414
 71 Cu    0.00492   -0.00086   -0.00874
 72 Cl   -0.02698    0.03902   -0.01585
 73 Cl    0.00461    0.02069   -0.00288
 74 Cl   -0.01962    0.02155   -0.00263
 75 Cl   -0.00202    0.03159    0.00580
 76 Cl    0.04899    0.01656    0.00643
 77 Cl    0.04645   -0.02799   -0.04735
 78 Cl   -0.00254   -0.02142   -0.00009
 79 Cl   -0.04665   -0.01489   -0.00366
 80 Cl    0.00059   -0.03422   -0.00585
 81 Cl    0.01185   -0.02568   -0.01514

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.802720    0.206631    9.926444    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.531654    1.907597   11.364962    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.171045    1.905462   11.366201    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.084101    0.194876    9.917744    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.248797    0.045473   12.571107    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.178965    1.883614   13.944747    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.571595    1.872502   13.939024    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.872251    0.027640   12.567023    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.884416    0.013694   15.218121    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584055    1.854380   16.547580    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202423    1.858566   16.554458    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.266394    0.015530   15.221019    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.286979   -0.009665   17.848681    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.222591    1.824156   19.183245    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.604042    1.826951   19.169389    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.904428   -0.007132   17.853950    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.922545   -0.028814   20.488911    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.633552    1.807460   21.805938    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.254230    1.786145   21.818099    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.303360   -0.031001   20.461509    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.324163   -0.043666   23.040689    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.210214    1.892065   24.447177    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.512733    1.901083   24.471237    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.946499   -0.036964   23.117380    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.892456    3.658856    9.946271    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.540532    5.610601   11.249194    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.156838    5.589119   11.275111    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.299174    3.683797   10.024544    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.252390    3.755244   12.595674    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.181226    5.580236   13.905772    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.563639    5.595213   13.892475    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.849058    3.765582   12.575506    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.881484    3.726991   15.211769    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586613    5.558058   16.533488    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.199976    5.558495   16.541481    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.269315    3.722944   15.215532    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.284135    3.696296   17.836286    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.219762    5.537503   19.177033    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.605550    5.531524   19.164927    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.902078    3.692748   17.840970    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.924898    3.667564   20.449925    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.630141    5.523206   21.788105    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.230771    5.523372   21.826943    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.303060    3.669503   20.444367    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.338406    3.649918   23.035321    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.300661    5.346693   24.465767    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.713596    5.458655   24.356582    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.932601    3.645356   23.027440    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.764465    1.900892   11.358578    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.390541    0.093601   10.031913    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.472823    0.027700   12.604241    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.800673    1.881660   13.950248    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820325    1.855055   16.558877    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.498597    0.019721   15.229539    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.517801   -0.006733   17.861741    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.834917    1.828256   19.179197    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.850751    1.796492   21.797839    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.540024   -0.043770   20.502193    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.562502   -0.058651   23.142973    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.804165    1.867484   24.369369    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.779016    5.595484   11.352836    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.590881    3.649734    9.921176    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.469376    3.744006   12.587828    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.800260    5.582498   13.933126    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817469    5.561089   16.546534    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.500091    3.724332   15.225769    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.520420    3.696939   17.847671    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.837783    5.535730   19.173923    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.854159    5.505590   21.822239    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.532292    3.678638   20.455504    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.570917    3.643887   23.029202    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.016462    5.358219   24.471446    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.624037    5.112218   26.276239    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.218395    3.593785   26.017151    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.044834    1.951759   26.307124    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.728696    0.192109   25.579841    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.746190   -0.453520   25.608745    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.476554    0.442554    8.110028    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.883664    1.959475    8.373735    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.357182    6.010659    8.781827    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.374715    5.358723    8.812247    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.060412    3.602391    8.083975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:15:04 -5821.797334  -3.49
iter:   2 14:16:18 -5821.804740  -3.76  -2.92
iter:   3 14:17:31 -5821.736370c -4.29  -2.88
iter:   4 14:18:44 -5821.713145c -5.13  -3.15
iter:   5 14:20:03 -5821.711321c -5.01  -3.53
iter:   6 14:21:22 -5821.711626c -5.74  -3.83
iter:   7 14:22:36 -5821.711182c -5.64  -3.92
iter:   8 14:23:50 -5821.711126c -6.64  -4.14c
iter:   9 14:25:04 -5821.710978c -6.54  -4.25c
iter:  10 14:26:18 -5821.711163c -6.60  -4.39c
iter:  11 14:27:32 -5821.711011c -7.36  -4.30c
iter:  12 14:29:06 -5821.710982c -7.83c -4.63c

Converged after 12 iterations.

Dipole moment: (-73.012221, -23.344668, 0.003212) |e|*Ang

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

Kinetic:       +610.198763
Potential:     -658.239284
External:        +0.000000
XC:            -5772.458122
Entropy (-ST):   -0.668746
Local:           -0.877965
--------------------------
Free energy:   -5822.045355
Extrapolated:  -5821.710982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.43131    1.70718
  0   430      0.71378    0.51396
  0   431      0.77314    0.32080
  0   432      0.81177    0.22981

  1   429      0.17940    1.97275
  1   430      0.30482    1.90764
  1   431      0.39132    1.79374
  1   432      0.43139    1.70698


Fermi level: 0.60761

No gap

Forces in eV/Ang:
  0 Cu   -0.00975   -0.03540   -0.00420
  1 Cu    0.01047   -0.00836    0.00753
  2 Cu   -0.00358   -0.00953   -0.01004
  3 Cu    0.00607    0.00090    0.02613
  4 Cu    0.00469   -0.00660    0.00228
  5 Cu   -0.00997    0.00181   -0.00600
  6 Cu    0.00314    0.00341    0.00459
  7 Cu   -0.01131    0.00169    0.00343
  8 Cu    0.00445   -0.00218    0.01074
  9 Cu    0.00038   -0.00362    0.00442
 10 Cu    0.00201   -0.00622    0.00067
 11 Cu   -0.00295    0.00315    0.00410
 12 Cu    0.00114    0.00163   -0.00868
 13 Cu    0.00635    0.00516   -0.00083
 14 Cu   -0.00490    0.00328   -0.00430
 15 Cu   -0.00194    0.00158   -0.00385
 16 Cu   -0.00208    0.00758   -0.00956
 17 Cu    0.00303    0.01887    0.02022
 18 Cu   -0.00918    0.00820    0.00225
 19 Cu    0.00462    0.00192    0.00230
 20 Cu   -0.01421    0.00508   -0.00188
 21 Cu   -0.00356    0.00457   -0.00976
 22 Cu   -0.03162    0.00856    0.00261
 23 Cu   -0.00249   -0.01543   -0.00345
 24 Cu    0.00435   -0.00396    0.00841
 25 Cu    0.01953   -0.00649   -0.00210
 26 Cu    0.00113    0.01518    0.00097
 27 Cu    0.00063    0.00072   -0.03576
 28 Cu   -0.01287   -0.01239   -0.00854
 29 Cu    0.00174   -0.00767    0.00701
 30 Cu   -0.00582   -0.00565    0.00687
 31 Cu    0.00950   -0.00769   -0.00252
 32 Cu   -0.00609   -0.00454   -0.00069
 33 Cu    0.00004   -0.00161   -0.00231
 34 Cu    0.00219   -0.00158    0.00326
 35 Cu    0.00338   -0.00527   -0.00134
 36 Cu    0.00122    0.00427    0.00656
 37 Cu   -0.00439    0.00265   -0.01181
 38 Cu    0.00179    0.00295    0.00312
 39 Cu   -0.00208    0.00581   -0.00171
 40 Cu    0.00990   -0.00142    0.00368
 41 Cu   -0.00195    0.00141    0.00408
 42 Cu    0.01045   -0.00092   -0.00379
 43 Cu    0.00144    0.01062    0.00612
 44 Cu   -0.00997   -0.01000    0.01577
 45 Cu    0.00763    0.03547    0.00463
 46 Cu    0.01316   -0.00319    0.01390
 47 Cu    0.00014    0.01056    0.00999
 48 Cu    0.00964    0.01160   -0.01673
 49 Cu   -0.01592    0.00295   -0.01400
 50 Cu    0.00232   -0.00122   -0.00234
 51 Cu   -0.00144   -0.00979   -0.00835
 52 Cu   -0.00118   -0.00476   -0.00721
 53 Cu   -0.00203   -0.00237   -0.00369
 54 Cu   -0.00007    0.00128    0.00178
 55 Cu   -0.00429    0.00557    0.00035
 56 Cu    0.01284    0.01255    0.01156
 57 Cu    0.00589    0.00565   -0.00966
 58 Cu   -0.01765    0.00804    0.00099
 59 Cu   -0.00855   -0.00026    0.02002
 60 Cu    0.01425   -0.00515   -0.00122
 61 Cu    0.03471   -0.00621   -0.00833
 62 Cu   -0.00217   -0.01849   -0.01965
 63 Cu   -0.00458   -0.00238   -0.00433
 64 Cu   -0.00115   -0.00188    0.00819
 65 Cu    0.00508   -0.00318    0.00211
 66 Cu   -0.00027    0.00364   -0.00453
 67 Cu    0.00248   -0.00266   -0.00535
 68 Cu   -0.00310    0.00651   -0.00248
 69 Cu   -0.00365   -0.00279   -0.00626
 70 Cu   -0.00651    0.00583   -0.00805
 71 Cu   -0.00523    0.00016   -0.02709
 72 Cl   -0.01923    0.00791    0.04463
 73 Cl    0.00610   -0.00091    0.02617
 74 Cl   -0.00169    0.02756    0.01537
 75 Cl    0.00698    0.01945    0.01438
 76 Cl    0.00937    0.02339    0.01220
 77 Cl    0.01180   -0.01770    0.00256
 78 Cl   -0.00602    0.00227   -0.01369
 79 Cl   -0.00414   -0.03014   -0.00017
 80 Cl   -0.01100   -0.01796   -0.00205
 81 Cl    0.00973   -0.02397    0.02164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.801545    0.201311    9.927918    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.534760    1.908624   11.368235    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.170397    1.902832   11.366627    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.089544    0.196002    9.922237    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.250493    0.043629   12.571626    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.178085    1.884525   13.946521    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.572520    1.872935   13.941074    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.869630    0.028089   12.570293    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.885566    0.013355   15.221074    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583497    1.853951   16.547600    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203157    1.858341   16.556864    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.265160    0.017026   15.220244    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.286602   -0.008984   17.846825    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.223902    1.825001   19.182472    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.602560    1.827006   19.168698    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.903943   -0.006463   17.854227    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923052   -0.025686   20.486028    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.635103    1.810284   21.808737    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.254536    1.785512   21.816262    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.303933   -0.031097   20.462063    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.323714   -0.041773   23.043172    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.208802    1.896812   24.447597    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.509889    1.906290   24.477174    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.944047   -0.040421   23.114362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894249    3.654178    9.945764    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.544821    5.606602   11.250401    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.159217    5.592981   11.277490    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.302361    3.682881   10.016965    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.249339    3.753623   12.593415    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.180712    5.577270   13.908071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.562056    5.595203   13.893266    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.848955    3.766467   12.576784    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.880236    3.726231   15.212240    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585432    5.557818   16.532483    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200512    5.557799   16.541325    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.268908    3.721954   15.214817    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.284532    3.696007   17.838005    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.218653    5.537969   19.173915    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.606511    5.532202   19.165434    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.901423    3.692850   17.838633    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.925728    3.666753   20.447593    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.632200    5.524310   21.790023    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.233326    5.523097   21.823465    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.305382    3.670645   20.446248    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.335741    3.650372   23.038719    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.301487    5.351938   24.464424    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.711615    5.453384   24.362283    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.932877    3.647953   23.026889    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.767369    1.900586   11.354935    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.389929    0.098754   10.029093    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.470752    0.026586   12.601843    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.798240    1.880633   13.947964    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819915    1.855188   16.557437    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.497556    0.019130   15.228861    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.519031   -0.006583   17.862877    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.835157    1.829281   19.179854    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.853824    1.798141   21.800110    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.541603   -0.043703   20.500844    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.558542   -0.054354   23.141657    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.800270    1.868377   24.376025    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.779550    5.593692   11.349926    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.593360    3.644959    9.914980    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.467887    3.741173   12.584764    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.799608    5.582699   13.932124    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817847    5.560349   16.548600    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.501579    3.724319   15.226213    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.520992    3.697312   17.847830    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.838937    5.534322   19.174653    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.852638    5.507502   21.821239    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.531403    3.678421   20.453133    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.568386    3.642551   23.025975    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.012184    5.357605   24.467379    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.616418    5.123365   26.280846    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.219849    3.601052   26.019886    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.039514    1.962176   26.314264    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.731323    0.198854   25.581813    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.750740   -0.446719   25.609523    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.484374    0.430010    8.109127    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.882611    1.952444    8.372196    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.353764    6.002521    8.782905    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.371439    5.352549    8.811861    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.066343    3.592483    8.081068    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:31:10 -5821.798628  -3.52
iter:   2 14:32:28 -5821.969718  -3.66  -2.93
iter:   3 14:33:53 -5821.729318c -4.04  -2.67
iter:   4 14:35:22 -5821.717505c -5.42  -3.27
iter:   5 14:36:49 -5821.715437c -5.28  -3.54
iter:   6 14:38:11 -5821.715506c -5.84  -3.80
iter:   7 14:39:28 -5821.715091c -6.18  -3.97
iter:   8 14:40:43 -5821.715062c -6.41  -4.08c
iter:   9 14:41:59 -5821.715265c -6.72  -4.25c
iter:  10 14:43:15 -5821.715107c -6.85  -4.19c
iter:  11 14:44:30 -5821.715128c -6.64  -4.35c
iter:  12 14:45:46 -5821.715033c -7.61c -4.55c

Converged after 12 iterations.

Dipole moment: (-72.842472, -23.962250, 0.000595) |e|*Ang

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

Kinetic:       +609.934937
Potential:     -658.072165
External:        +0.000000
XC:            -5772.354101
Entropy (-ST):   -0.668700
Local:           -0.889354
--------------------------
Free energy:   -5822.049383
Extrapolated:  -5821.715033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.42855    1.71027
  0   430      0.71315    0.51060
  0   431      0.77174    0.32049
  0   432      0.81064    0.22903

  1   429      0.17862    1.97255
  1   430      0.30104    1.90962
  1   431      0.39052    1.79242
  1   432      0.43010    1.70642


Fermi level: 0.60610

No gap

Forces in eV/Ang:
  0 Cu   -0.00657   -0.02133   -0.00697
  1 Cu   -0.00437   -0.00758   -0.00644
  2 Cu    0.00301   -0.00316   -0.00787
  3 Cu   -0.00419   -0.01240    0.01252
  4 Cu   -0.01046   -0.00089   -0.00246
  5 Cu   -0.00439   -0.00434   -0.01174
  6 Cu   -0.00970    0.00030   -0.00247
  7 Cu    0.00150   -0.00701    0.00279
  8 Cu   -0.00327   -0.00348   -0.00205
  9 Cu    0.00145   -0.00091    0.00518
 10 Cu    0.00098   -0.00477   -0.01227
 11 Cu   -0.00088   -0.00679    0.00377
 12 Cu    0.00130   -0.00223    0.00233
 13 Cu   -0.00079    0.00061   -0.00312
 14 Cu    0.00078    0.00470    0.00238
 15 Cu   -0.00045   -0.00203   -0.00770
 16 Cu   -0.00470   -0.00537    0.00395
 17 Cu   -0.00337    0.00582    0.01586
 18 Cu   -0.01137    0.01147    0.01084
 19 Cu    0.00757    0.00619    0.00797
 20 Cu   -0.01243   -0.00016   -0.00561
 21 Cu   -0.01653    0.00004   -0.00623
 22 Cu   -0.02923   -0.00405    0.00355
 23 Cu   -0.00045   -0.00151    0.01951
 24 Cu    0.01276    0.00049    0.01129
 25 Cu   -0.00098   -0.00584   -0.00150
 26 Cu   -0.00029   -0.00337   -0.01247
 27 Cu    0.01901    0.00004    0.02347
 28 Cu   -0.00208   -0.00359   -0.00680
 29 Cu    0.00421    0.00494   -0.00458
 30 Cu   -0.00421   -0.00983    0.00558
 31 Cu    0.01006   -0.01149   -0.00899
 32 Cu    0.00081   -0.00003    0.00169
 33 Cu    0.00188    0.00097    0.00163
 34 Cu    0.00042    0.00181    0.00214
 35 Cu   -0.00110   -0.00116   -0.00107
 36 Cu    0.00098    0.00429   -0.00262
 37 Cu    0.00257    0.00327    0.00016
 38 Cu   -0.00256    0.00305    0.00207
 39 Cu   -0.00152    0.00536    0.00630
 40 Cu    0.00481    0.00475    0.01229
 41 Cu   -0.01517   -0.00278    0.00317
 42 Cu   -0.00124    0.00674   -0.00027
 43 Cu   -0.00548    0.00849    0.00953
 44 Cu   -0.00185   -0.00862   -0.00056
 45 Cu    0.00477    0.02332    0.00918
 46 Cu    0.01184    0.01122    0.00898
 47 Cu   -0.00290    0.00901    0.00713
 48 Cu    0.00096    0.01114   -0.00153
 49 Cu   -0.00012   -0.00826   -0.01338
 50 Cu    0.01734    0.00423    0.00534
 51 Cu    0.00616   -0.00875   -0.01045
 52 Cu   -0.00080   -0.00387   -0.00347
 53 Cu    0.00265   -0.00303   -0.00323
 54 Cu   -0.00224   -0.00087   -0.00670
 55 Cu    0.00125    0.00158    0.00041
 56 Cu    0.00275    0.00336    0.00611
 57 Cu    0.00443    0.01001   -0.00575
 58 Cu   -0.00208    0.00259    0.00446
 59 Cu   -0.00155   -0.00123    0.00605
 60 Cu    0.01389   -0.00058    0.00284
 61 Cu    0.02427    0.00064    0.00864
 62 Cu    0.00452   -0.00492   -0.01634
 63 Cu   -0.00697   -0.00611   -0.00856
 64 Cu   -0.00108    0.00215   -0.00761
 65 Cu   -0.00121   -0.00466   -0.00437
 66 Cu   -0.00124    0.00137   -0.01055
 67 Cu    0.00119    0.00675   -0.00663
 68 Cu    0.00980    0.00084    0.00443
 69 Cu    0.00843   -0.00011    0.00335
 70 Cu    0.00159    0.01147    0.00257
 71 Cu    0.00077    0.01355   -0.00359
 72 Cl   -0.01935    0.00894    0.00666
 73 Cl    0.00077    0.01081   -0.01558
 74 Cl    0.01703    0.02385    0.00159
 75 Cl   -0.00755    0.03299   -0.01964
 76 Cl    0.00394    0.01740   -0.01856
 77 Cl    0.01190   -0.01115    0.00109
 78 Cl    0.00042   -0.01273    0.00673
 79 Cl   -0.00622   -0.01731    0.00774
 80 Cl    0.01000   -0.03191    0.00444
 81 Cl   -0.02966   -0.02774   -0.04906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.802408    0.193775    9.932316    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.537057    1.909358   11.372842    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.170102    1.900520   11.369527    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.095719    0.199714    9.925040    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.250445    0.041538   12.570906    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.176243    1.886011   13.948253    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.571748    1.874198   13.943198    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.866358    0.027395   12.574832    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.885992    0.013137   15.223976    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582897    1.853619   16.548225    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203933    1.858051   16.558273    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.263320    0.018196   15.219881    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.286481   -0.008769   17.845393    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.225763    1.824972   19.181146    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.601487    1.826560   19.168138    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.903702   -0.006130   17.853963    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923644   -0.023877   20.484455    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.636304    1.811787   21.812831    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.253873    1.784196   21.815739    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.306045   -0.031792   20.464206    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.322883   -0.040811   23.047096    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.207690    1.905643   24.448312    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.504000    1.917960   24.485043    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.941513   -0.045137   23.116414    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895180    3.645518    9.945591    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.548664    5.600795   11.251624    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.161634    5.597593   11.275517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.305108    3.680728   10.011445    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.245512    3.753556   12.591058    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.180069    5.575647   13.908902    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.559172    5.595074   13.894651    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.849716    3.768048   12.576829    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.878466    3.726426   15.213082    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584193    5.558109   16.531488    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200822    5.557404   16.541022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.267666    3.721706   15.214261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.285317    3.695912   17.839039    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.218205    5.538285   19.170601    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.607837    5.532924   19.165968    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.900694    3.693094   17.836564    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.927572    3.665408   20.445295    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.633358    5.524830   21.792694    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.236532    5.523959   21.819035    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.307762    3.672077   20.448135    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.331753    3.650130   23.038987    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.300159    5.359688   24.460285    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.708217    5.443545   24.368785    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.932802    3.651052   23.023708    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.771583    1.901245   11.354076    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.392534    0.109121   10.024406    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.469858    0.026264   12.599702    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.795830    1.879268   13.945554    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819166    1.855171   16.556004    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.496162    0.018487   15.227957    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.520308   -0.006956   17.863405    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.836267    1.829612   19.180340    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.857764    1.798192   21.802341    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.544525   -0.043480   20.498872    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.554669   -0.048683   23.140716    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.799126    1.870398   24.384809    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.780686    5.592804   11.345215    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.597931    3.633226    9.908704    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.466904    3.739775   12.580283    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.797475    5.583568   13.929449    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818028    5.560070   16.549648    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.502603    3.724823   15.226319    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.521671    3.697650   17.846744    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.840768    5.533236   19.174652    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.852763    5.509686   21.821684    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.532098    3.677422   20.450761    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.566302    3.642033   23.020878    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.006630    5.354868   24.465981    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.603946    5.146168   26.289259    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.216020    3.616623   26.018885    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.034955    1.985214   26.322890    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.729043    0.216085   25.576146    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.754196   -0.431232   25.600016    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.496239    0.405136    8.105431    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.887244    1.936958    8.372842    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.351362    5.985308    8.792741    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.373408    5.336437    8.816949    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.069577    3.569382    8.070110    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:48:03 -5821.736100  -3.25
iter:   2 14:49:19 -5821.738053  -4.37  -3.19
iter:   3 14:50:34 -5821.724759c -4.95  -3.18
iter:   4 14:52:03 -5821.722890c -5.07  -3.34
iter:   5 14:53:22 -5821.719555c -4.96  -3.45
iter:   6 14:54:38 -5821.718327c -5.54  -3.72
iter:   7 14:55:52 -5821.718248c -6.24  -3.89
iter:   8 14:57:14 -5821.718574c -5.79  -3.98
iter:   9 14:58:31 -5821.718475c -6.88  -4.28c
iter:  10 14:59:46 -5821.718496c -6.74  -4.32c
iter:  11 15:01:13 -5821.718256c -6.62  -4.20c
iter:  12 15:02:37 -5821.718241c -7.04  -4.57c
iter:  13 15:04:08 -5821.718264c -7.92c -4.70c

Converged after 13 iterations.

Dipole moment: (-72.841663, -24.881192, 0.001187) |e|*Ang

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

Kinetic:       +609.761163
Potential:     -657.924392
External:        +0.000000
XC:            -5772.340375
Entropy (-ST):   -0.668182
Local:           -0.880569
--------------------------
Free energy:   -5822.052355
Extrapolated:  -5821.718264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.43078    1.70807
  0   430      0.71597    0.50498
  0   431      0.77257    0.32185
  0   432      0.81325    0.22647

  1   429      0.17990    1.97257
  1   430      0.30089    1.91089
  1   431      0.39307    1.79016
  1   432      0.43121    1.70698


Fermi level: 0.60744

No gap

Forces in eV/Ang:
  0 Cu   -0.00334   -0.01326    0.00355
  1 Cu   -0.00710   -0.01335   -0.01744
  2 Cu    0.00462   -0.00773   -0.00915
  3 Cu   -0.00148   -0.02666    0.00811
  4 Cu   -0.00777    0.00224   -0.00012
  5 Cu   -0.00149   -0.00852   -0.01198
  6 Cu   -0.01416   -0.00390   -0.00373
  7 Cu    0.01206   -0.01338   -0.00130
  8 Cu   -0.01038   -0.00215   -0.01009
  9 Cu    0.00255    0.00118    0.00330
 10 Cu   -0.00206   -0.00198   -0.01809
 11 Cu    0.00269   -0.01152    0.00245
 12 Cu    0.00163   -0.00233    0.01206
 13 Cu   -0.00779   -0.00014   -0.00445
 14 Cu    0.00871    0.00849    0.00877
 15 Cu    0.00195   -0.00235   -0.00593
 16 Cu   -0.00151   -0.00888    0.01251
 17 Cu   -0.00298   -0.00356    0.01056
 18 Cu   -0.00928    0.01571    0.00682
 19 Cu    0.00658    0.01134    0.00280
 20 Cu   -0.00979   -0.00119   -0.00075
 21 Cu   -0.02049    0.00187   -0.01031
 22 Cu   -0.02391    0.00243   -0.01632
 23 Cu   -0.00058    0.00877    0.01517
 24 Cu    0.02110   -0.00049    0.00652
 25 Cu   -0.01109    0.00113    0.00691
 26 Cu    0.00001   -0.01122   -0.01074
 27 Cu    0.00135   -0.00394   -0.00451
 28 Cu    0.01421    0.00015    0.00169
 29 Cu    0.00138    0.00744   -0.01141
 30 Cu    0.00222   -0.01492    0.00395
 31 Cu    0.00786   -0.01687   -0.00125
 32 Cu    0.00730    0.00050    0.00210
 33 Cu    0.00482    0.00087    0.00751
 34 Cu   -0.00198    0.00271    0.00122
 35 Cu   -0.00367   -0.00232   -0.00169
 36 Cu   -0.00108    0.00324   -0.00607
 37 Cu    0.00954    0.00151    0.00838
 38 Cu   -0.00425    0.00092   -0.00032
 39 Cu    0.00186    0.00284    0.01388
 40 Cu    0.00116    0.00961    0.01276
 41 Cu   -0.01697   -0.00357    0.00133
 42 Cu   -0.00998    0.01424    0.00038
 43 Cu   -0.00956    0.00435    0.00188
 44 Cu    0.00307   -0.00342    0.00182
 45 Cu    0.00154    0.01284   -0.00453
 46 Cu    0.00247    0.01708    0.01588
 47 Cu   -0.00466    0.00874    0.01305
 48 Cu   -0.00699    0.00550    0.00270
 49 Cu    0.00077   -0.01940   -0.00757
 50 Cu    0.01696    0.00534    0.00461
 51 Cu    0.01078   -0.00392   -0.00216
 52 Cu    0.00103   -0.00254    0.00159
 53 Cu    0.00484   -0.00139    0.00035
 54 Cu   -0.00503   -0.00015   -0.01194
 55 Cu    0.00420    0.00276   -0.00126
 56 Cu   -0.01404    0.00003    0.00511
 57 Cu   -0.00282    0.01442   -0.00226
 58 Cu    0.01105    0.00164   -0.00516
 59 Cu   -0.01965    0.00396   -0.02287
 60 Cu    0.00837    0.00114    0.00198
 61 Cu    0.03420    0.00008    0.00569
 62 Cu    0.00366    0.00521   -0.00811
 63 Cu   -0.00536   -0.01220   -0.00327
 64 Cu   -0.00176    0.00292   -0.01684
 65 Cu   -0.00873   -0.00827   -0.01134
 66 Cu   -0.00269   -0.00082   -0.00737
 67 Cu   -0.00245    0.01106   -0.00536
 68 Cu    0.00745   -0.00137    0.00401
 69 Cu    0.01332    0.00441    0.00367
 70 Cu    0.00745    0.01227    0.02131
 71 Cu    0.00645    0.01797   -0.00379
 72 Cl    0.01156    0.01670   -0.01170
 73 Cl    0.00142    0.00063   -0.00403
 74 Cl    0.01987    0.00458    0.01370
 75 Cl    0.00416    0.01268    0.02428
 76 Cl   -0.01933    0.02343    0.01071
 77 Cl   -0.00475   -0.00779   -0.00883
 78 Cl   -0.00126   -0.00253    0.00770
 79 Cl    0.00574   -0.01445   -0.00435
 80 Cl    0.00222   -0.01994   -0.01835
 81 Cl   -0.01300   -0.00946    0.02618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.800943    0.189849    9.931590    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.537282    1.907732   11.371541    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.170453    1.898147   11.367344    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.096116    0.196500    9.928160    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.250147    0.041004   12.571236    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.175515    1.885211   13.946587    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.570553    1.873841   13.943266    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.866618    0.025963   12.575516    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.885316    0.012526   15.223602    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583106    1.853668   16.548962    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203941    1.857615   16.556630    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.263347    0.017089   15.220100    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.286587   -0.008739   17.846000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.225341    1.825441   19.180459    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.601774    1.827883   19.169082    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.903623   -0.006057   17.853306    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923355   -0.023741   20.485035    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.636431    1.812950   21.815579    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.252502    1.786136   21.816557    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.307131   -0.030176   20.464841    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.320913   -0.040385   23.046994    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.204738    1.906927   24.446700    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.499318    1.918239   24.484788    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.940595   -0.045788   23.117464    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.898193    3.644424    9.947077    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.549225    5.599436   11.252701    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.162441    5.597872   11.275052    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.307701    3.680491   10.009339    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.246054    3.752499   12.589997    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.180328    5.575416   13.908228    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.558772    5.593057   13.895241    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.850945    3.766035   12.576487    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.878858    3.726048   15.213392    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584427    5.557948   16.531823    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200908    5.557342   16.541002    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.267254    3.720948   15.213953    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.285280    3.696330   17.838929    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.218781    5.538868   19.170664    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.607649    5.533438   19.166464    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.900662    3.693611   17.837542    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.928260    3.666362   20.446862    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.631658    5.524641   21.793967    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.236486    5.525529   21.818341    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.307352    3.673356   20.449350    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.331097    3.649634   23.040699    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.301240    5.363601   24.461118    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.709218    5.445039   24.372568    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.932320    3.653797   23.026227    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.771908    1.902107   11.352616    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.391392    0.107463   10.022454    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.471665    0.026679   12.599290    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.796354    1.878065   13.944106    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819198    1.854796   16.555483    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.496378    0.017953   15.227350    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.520053   -0.006746   17.862444    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.836686    1.830449   19.180309    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.857271    1.799240   21.804014    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.544877   -0.041479   20.498264    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.554069   -0.047118   23.139946    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.795318    1.870563   24.385323    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.782602    5.592340   11.345192    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.603259    3.633190    9.908413    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.466923    3.738780   12.577661    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.796508    5.581911   13.928567    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817911    5.560074   16.548391    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.502290    3.723541   15.224957    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.521460    3.697640   17.845411    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.840748    5.534323   19.174001    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.853043    5.510337   21.821679    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.533175    3.677907   20.450620    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.566158    3.643626   23.022435    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.006916    5.357491   24.463955    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.601942    5.150238   26.289365    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.216647    3.618232   26.018090    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.036170    1.988855   26.324982    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.729727    0.220718   25.578434    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.754771   -0.427118   25.600855    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.498556    0.401366    8.105007    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.886765    1.935168    8.373922    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.349797    5.981675    8.792455    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.373188    5.331206    8.814971    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.068710    3.565239    8.070914    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:06:29 -5821.736816  -4.04
iter:   2 15:07:56 -5821.746149  -4.31  -3.19
iter:   3 15:09:14 -5821.729669c -4.84  -3.20
iter:   4 15:10:29 -5821.720690c -5.77  -3.38
iter:   5 15:11:52 -5821.720390c -5.76  -3.90
iter:   6 15:13:10 -5821.720522c -6.61  -4.17c
iter:   7 15:14:26 -5821.720381c -7.13  -4.28c
iter:   8 15:15:42 -5821.720419c -6.90  -4.36c
iter:   9 15:17:04 -5821.720376c -7.30  -4.49c
iter:  10 15:18:20 -5821.720369c -7.45c -4.74c

Converged after 10 iterations.

Dipole moment: (-73.044348, -24.825483, -0.002019) |e|*Ang

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

Kinetic:       +609.751315
Potential:     -657.925766
External:        +0.000000
XC:            -5772.325545
Entropy (-ST):   -0.668392
Local:           -0.886177
--------------------------
Free energy:   -5822.054565
Extrapolated:  -5821.720369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.42941    1.71097
  0   430      0.71552    0.50594
  0   431      0.77228    0.32210
  0   432      0.81353    0.22550

  1   429      0.17999    1.97249
  1   430      0.30023    1.91128
  1   431      0.39326    1.78943
  1   432      0.43147    1.70585


Fermi level: 0.60724

No gap

Forces in eV/Ang:
  0 Cu    0.00152   -0.00442    0.00432
  1 Cu   -0.00565   -0.00950   -0.01062
  2 Cu    0.00556   -0.00828   -0.00238
  3 Cu   -0.00884   -0.02137   -0.00637
  4 Cu   -0.00037    0.00417    0.00275
  5 Cu    0.00025   -0.00741   -0.00794
  6 Cu   -0.00633   -0.00473   -0.00411
  7 Cu    0.01111   -0.00872   -0.00497
  8 Cu   -0.00856   -0.00052   -0.00904
  9 Cu    0.00086    0.00097    0.00233
 10 Cu   -0.00326   -0.00002   -0.01032
 11 Cu    0.00251   -0.00860    0.00228
 12 Cu    0.00136   -0.00047    0.01162
 13 Cu   -0.00503   -0.00047    0.00095
 14 Cu    0.00858    0.00488    0.01141
 15 Cu    0.00176   -0.00125    0.00121
 16 Cu    0.00081   -0.00537    0.01464
 17 Cu   -0.00238   -0.00557   -0.00226
 18 Cu   -0.00460    0.01324   -0.00176
 19 Cu    0.00118    0.00831    0.00310
 20 Cu   -0.00027   -0.00135    0.00127
 21 Cu   -0.01953    0.00066   -0.00044
 22 Cu   -0.00843   -0.00104   -0.00907
 23 Cu   -0.00056    0.01118    0.01051
 24 Cu    0.01783   -0.00001   -0.00168
 25 Cu   -0.00862    0.00098    0.00679
 26 Cu    0.00048   -0.01328   -0.00859
 27 Cu    0.01175   -0.00490    0.00634
 28 Cu    0.01460   -0.00037    0.00417
 29 Cu   -0.00013    0.00512   -0.00996
 30 Cu    0.00388   -0.00994    0.00210
 31 Cu    0.00195   -0.01307    0.00216
 32 Cu    0.00492    0.00031    0.00191
 33 Cu    0.00326   -0.00067    0.00908
 34 Cu   -0.00222    0.00186    0.00090
 35 Cu   -0.00255   -0.00099    0.00119
 36 Cu   -0.00228    0.00248   -0.00247
 37 Cu    0.00857    0.00048    0.01032
 38 Cu   -0.00251   -0.00035    0.00229
 39 Cu    0.00328    0.00072    0.01236
 40 Cu   -0.00072    0.00767    0.01315
 41 Cu   -0.00827   -0.00172    0.00246
 42 Cu   -0.00941    0.00815    0.00432
 43 Cu   -0.00604   -0.00129    0.00022
 44 Cu    0.00263    0.00638    0.00115
 45 Cu    0.00030    0.00503   -0.00685
 46 Cu    0.00285    0.01460   -0.00386
 47 Cu   -0.00525    0.00918    0.00481
 48 Cu   -0.00257   -0.00684    0.00233
 49 Cu    0.01110   -0.01466   -0.00784
 50 Cu    0.00734    0.00151   -0.00017
 51 Cu    0.00614    0.00196    0.00454
 52 Cu    0.00215   -0.00151    0.00404
 53 Cu    0.00265    0.00046   -0.00027
 54 Cu   -0.00316    0.00115   -0.00672
 55 Cu    0.00267    0.00081    0.00052
 56 Cu   -0.01360    0.00130   -0.00745
 57 Cu   -0.00434    0.01096    0.00144
 58 Cu    0.00772   -0.00466   -0.00587
 59 Cu   -0.00207    0.00583    0.00665
 60 Cu   -0.00058    0.00094    0.00369
 61 Cu    0.00466    0.00176    0.01123
 62 Cu    0.00268    0.00632    0.00255
 63 Cu   -0.00089   -0.00886   -0.00034
 64 Cu   -0.00138    0.00070   -0.01018
 65 Cu   -0.00836   -0.00472   -0.00914
 66 Cu   -0.00114   -0.00059   -0.00041
 67 Cu   -0.00245    0.00866   -0.00029
 68 Cu    0.00017   -0.00305   -0.00064
 69 Cu    0.00709    0.00366    0.00750
 70 Cu    0.00299    0.01464    0.01272
 71 Cu    0.00037    0.01794    0.00452
 72 Cl    0.00477    0.01520    0.00706
 73 Cl    0.00385    0.00068   -0.01018
 74 Cl   -0.00430    0.00770   -0.02478
 75 Cl   -0.00206    0.02176    0.01724
 76 Cl   -0.00454    0.02815   -0.00104
 77 Cl   -0.00527   -0.01340   -0.00331
 78 Cl   -0.00255   -0.00147    0.00459
 79 Cl    0.00183   -0.02805   -0.00880
 80 Cl    0.00184   -0.02101   -0.02182
 81 Cl   -0.00185   -0.01401   -0.01406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.798874    0.184304    9.930565    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.537600    1.905436   11.369703    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.170949    1.894793   11.364259    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.096677    0.191959    9.932568    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.249726    0.040251   12.571702    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.174486    1.884079   13.944233    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.568865    1.873335   13.943363    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.866986    0.023940   12.576482    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.884362    0.011664   15.223074    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583400    1.853738   16.550003    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203951    1.856998   16.554308    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.263386    0.015525   15.220409    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.286736   -0.008698   17.846857    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224744    1.826104   19.179487    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.602180    1.829752   19.170416    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.903512   -0.005952   17.852378    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.922946   -0.023549   20.485855    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.636611    1.814594   21.819460    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.250566    1.788877   21.817714    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.308665   -0.027893   20.465737    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.318128   -0.039782   23.046849    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.200568    1.908741   24.444422    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.492702    1.918634   24.484428    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.939297   -0.046707   23.118947    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.902450    3.642878    9.949176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.550019    5.597516   11.254223    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.163581    5.598266   11.274394    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.311363    3.680156   10.006362    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.246819    3.751005   12.588499    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.180694    5.575090   13.907277    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.558206    5.590209   13.896074    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.852682    3.763190   12.576003    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.879411    3.725515   15.213832    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584759    5.557721   16.532296    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201031    5.557254   16.540974    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.266671    3.719877   15.213517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.285226    3.696921   17.838773    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.219595    5.539692   19.170753    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.607384    5.534165   19.167165    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.900618    3.694341   17.838925    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.929233    3.667709   20.449075    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.629257    5.524374   21.795764    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.236420    5.527747   21.817359    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.306773    3.675163   20.451067    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.330171    3.648932   23.043117    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.302768    5.369130   24.462295    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.710632    5.447151   24.377911    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.931639    3.657676   23.029787    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.772368    1.903324   11.350553    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.389779    0.105121   10.019697    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.474218    0.027265   12.598707    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.797093    1.876364   13.942060    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819243    1.854266   16.554747    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.496684    0.017200   15.226493    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.519692   -0.006449   17.861085    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.837277    1.831633   19.180264    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.856574    1.800719   21.806378    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.545374   -0.038652   20.497405    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.553221   -0.044907   23.138858    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.789939    1.870796   24.386049    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.785309    5.591685   11.345159    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.610786    3.633138    9.908002    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.466950    3.737375   12.573956    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.795143    5.579571   13.927322    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817745    5.560080   16.546614    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.501848    3.721731   15.223033    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.521162    3.697626   17.843529    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.840719    5.535859   19.173081    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.853440    5.511257   21.821671    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.534698    3.678593   20.450421    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.565955    3.645877   23.024635    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.007320    5.361195   24.461093    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.599111    5.155988   26.289514    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.217532    3.620505   26.016968    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.037886    1.994001   26.327939    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.730694    0.227262   25.581666    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.755584   -0.421306   25.602040    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.501831    0.396039    8.104407    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.886088    1.932639    8.375448    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.347587    5.976542    8.792051    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.372877    5.323814    8.812177    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.067485    3.559387    8.072051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:20:42 -5821.871345  -3.65
iter:   2 15:22:03 -5822.465155  -3.26  -2.77
iter:   3 15:23:19 -5821.734726  -3.73  -2.44
iter:   4 15:24:33 -5821.723133  -5.16  -3.36
iter:   5 15:25:51 -5821.722187c -5.81  -3.72
iter:   6 15:27:15 -5821.722135c -5.88  -3.82
iter:   7 15:28:31 -5821.721882c -6.48  -4.11c
iter:   8 15:29:45 -5821.721964c -6.92  -4.18c
iter:   9 15:31:01 -5821.721933c -6.85  -4.31c
iter:  10 15:32:16 -5821.721901c -7.40c -4.56c

Converged after 10 iterations.

Dipole moment: (-73.327048, -24.728347, -0.001063) |e|*Ang

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

Kinetic:       +609.731142
Potential:     -657.929090
External:        +0.000000
XC:            -5772.302350
Entropy (-ST):   -0.668641
Local:           -0.887282
--------------------------
Free energy:   -5822.056222
Extrapolated:  -5821.721901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.42764    1.71507
  0   430      0.71508    0.50720
  0   431      0.77208    0.32235
  0   432      0.81418    0.22400

  1   429      0.18023    1.97240
  1   430      0.29945    1.91186
  1   431      0.39368    1.78843
  1   432      0.43201    1.70423


Fermi level: 0.60713

No gap

Forces in eV/Ang:
  0 Cu    0.00892    0.00209    0.00690
  1 Cu   -0.00342   -0.00743   -0.00579
  2 Cu    0.00730   -0.00835    0.00164
  3 Cu   -0.01834   -0.01770   -0.01919
  4 Cu    0.00708    0.00238    0.00527
  5 Cu    0.00533   -0.00765   -0.00707
  6 Cu    0.00099   -0.00607   -0.00787
  7 Cu    0.00910   -0.00450   -0.01067
  8 Cu   -0.00563    0.00045   -0.01171
  9 Cu   -0.00164    0.00053   -0.00322
 10 Cu   -0.00489    0.00201   -0.00598
 11 Cu    0.00103   -0.00654   -0.00202
 12 Cu    0.00052    0.00190    0.00655
 13 Cu   -0.00192   -0.00045    0.00322
 14 Cu    0.00756    0.00088    0.01120
 15 Cu    0.00119   -0.00027    0.00501
 16 Cu    0.00130    0.00001    0.01325
 17 Cu   -0.00213   -0.00873   -0.01294
 18 Cu    0.00130    0.00763   -0.00830
 19 Cu   -0.00599    0.00549    0.00096
 20 Cu    0.01251   -0.00040    0.00245
 21 Cu   -0.01999   -0.00114    0.01126
 22 Cu    0.00669   -0.01077    0.00137
 23 Cu   -0.00335    0.01474    0.00823
 24 Cu    0.01383    0.00208   -0.00793
 25 Cu   -0.00468   -0.00002    0.00782
 26 Cu    0.00346   -0.01657   -0.00826
 27 Cu    0.02667   -0.00250    0.02041
 28 Cu    0.01364   -0.00042    0.00645
 29 Cu   -0.00066    0.00150   -0.01196
 30 Cu    0.00520   -0.00536   -0.00371
 31 Cu   -0.00337   -0.00792    0.00349
 32 Cu    0.00195   -0.00032   -0.00206
 33 Cu   -0.00036   -0.00271    0.00657
 34 Cu   -0.00128    0.00043   -0.00553
 35 Cu   -0.00242    0.00079    0.00132
 36 Cu   -0.00379    0.00219   -0.00352
 37 Cu    0.00648    0.00038    0.00863
 38 Cu   -0.00090   -0.00151    0.00326
 39 Cu    0.00432   -0.00124    0.00527
 40 Cu   -0.00461    0.00689    0.00872
 41 Cu    0.00089    0.00470    0.00631
 42 Cu   -0.00939    0.00390    0.01016
 43 Cu   -0.00141   -0.00776   -0.00686
 44 Cu    0.00044    0.02134   -0.00236
 45 Cu   -0.00133   -0.00175   -0.00579
 46 Cu    0.00223    0.01701   -0.02374
 47 Cu   -0.00650    0.01057   -0.00460
 48 Cu    0.00437   -0.02402    0.00240
 49 Cu    0.02114   -0.01442   -0.00773
 50 Cu   -0.00175   -0.00572   -0.00753
 51 Cu    0.00044    0.00869    0.00891
 52 Cu    0.00409   -0.00111    0.00127
 53 Cu    0.00064    0.00179   -0.00467
 54 Cu   -0.00001    0.00334   -0.00607
 55 Cu    0.00177   -0.00099   -0.00019
 56 Cu   -0.01345    0.00117   -0.02012
 57 Cu   -0.00420    0.00769    0.00253
 58 Cu    0.00265   -0.00986   -0.00743
 59 Cu    0.02061    0.00468    0.04443
 60 Cu   -0.01238   -0.00062    0.00122
 61 Cu   -0.02919    0.00737    0.02222
 62 Cu    0.00215    0.00988    0.01177
 63 Cu    0.00497   -0.00542   -0.00135
 64 Cu   -0.00054   -0.00186   -0.00791
 65 Cu   -0.00653   -0.00107   -0.01204
 66 Cu    0.00155   -0.00029    0.00171
 67 Cu   -0.00115    0.00708    0.00078
 68 Cu   -0.00726   -0.00218   -0.00476
 69 Cu   -0.00003    0.00343    0.00714
 70 Cu   -0.00299    0.01776    0.00131
 71 Cu   -0.00354    0.02347    0.01641
 72 Cl   -0.00329    0.01128    0.02296
 73 Cl    0.00521    0.00718   -0.01224
 74 Cl   -0.03068    0.00624   -0.05484
 75 Cl   -0.00908    0.02199    0.00894
 76 Cl    0.00390    0.02703   -0.00644
 77 Cl   -0.00532   -0.01599    0.01381
 78 Cl   -0.00373   -0.00646    0.01122
 79 Cl    0.00317   -0.03361   -0.00641
 80 Cl    0.00247   -0.01468   -0.01119
 81 Cl    0.01279   -0.01487   -0.04639

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    Cl            Cl   |  
 |    |                  |  
 |Cl  |       Clu        |  
 |    |CuCu  Cu    Cu Cu |  
 |    |                  |  
 |  CuCuCl CCu   CuCu    |  
 |    |CuCu  CuCu  CuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|CuCuCuCuCuCuCuCu  |  
 |    |                  |  
 |    Cu    Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    |                  |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |CuCuCuCuCuCuCu CuCu    |  
 |    |        Cl        |  
 |    |                  |  
 Cu   | Cul   Cu     Cl  |  
 |    |                  |  
 |    |          Cl      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.798549    0.176542    9.933860    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.537965    1.902402   11.368763    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.172170    1.889897   11.363114    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.098210    0.186719    9.936023    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.249816    0.039201   12.572632    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.173248    1.882610   13.941690    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.566393    1.872667   13.943402    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.867634    0.020734   12.578110    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.882405    0.010979   15.222066    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583369    1.853755   16.550845    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203547    1.856497   16.551304    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.262905    0.013498   15.220491    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.287033   -0.008539   17.848478    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224409    1.826413   19.178319    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.603650    1.831543   19.173007    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.903681   -0.005952   17.851864    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923139   -0.023293   20.488318    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.636974    1.815072   21.823298    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.248452    1.792285   21.817484    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.310603   -0.025281   20.467502    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.316554   -0.039231   23.048897    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.193770    1.914738   24.443039    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.484588    1.924307   24.485140    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.936679   -0.047508   23.122786    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.908732    3.637363    9.950499    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.550766    5.593851   11.257270    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.166035    5.598430   11.271306    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.317801    3.678137   10.003725    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.248243    3.749969   12.587467    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.180523    5.574851   13.904626    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.557285    5.586519   13.897177    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.854377    3.759721   12.576419    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.879727    3.725310   15.214348    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584825    5.557467   16.533547    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200904    5.557302   16.540251    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.265142    3.718944   15.213026    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.285052    3.697831   17.838391    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.221484    5.540446   19.170833    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.607509    5.534781   19.168237    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.900967    3.695041   17.840693    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.930471    3.669416   20.451509    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.627220    5.524606   21.798623    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.236121    5.531187   21.815500    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.306621    3.676465   20.452211    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.328001    3.650133   23.044497    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.303209    5.376910   24.459178    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.710154    5.446194   24.383452    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.930199    3.663396   23.031185    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.774487    1.902521   11.349680    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.391873    0.106059   10.014838    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.476305    0.027353   12.596997    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.797337    1.875340   13.940679    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819453    1.853514   16.553853    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.496587    0.016607   15.225059    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.519577   -0.006048   17.858814    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.838713    1.832693   19.180251    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.855281    1.801855   21.807117    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.546309   -0.034737   20.496029    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.552296   -0.041801   23.136324    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.785911    1.872979   24.392158    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.786798    5.591059   11.343212    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.617600    3.627713    9.908616    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.466872    3.737375   12.570192    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.793307    5.576907   13.924995    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817444    5.559991   16.543751    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.500466    3.720007   15.219535    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.521202    3.697696   17.841530    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.841199    5.537938   19.172094    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.853361    5.512563   21.821267    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.537080    3.679271   20.450096    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.565203    3.649863   23.025585    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.005187    5.366001   24.459308    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.592858    5.176129   26.296100    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.215072    3.630013   26.015494    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.034479    2.010386   26.327451    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.730315    0.243461   25.585388    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.755731   -0.405215   25.598921    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.508245    0.375728    8.101183    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.889236    1.922940    8.377726    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.346480    5.960263    8.795636    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.373377    5.307618    8.809516    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.069705    3.541133    8.068847    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:34:18 -5821.752516  -3.46
iter:   2 15:35:34 -5821.739056  -4.11  -3.08
iter:   3 15:36:48 -5821.725877c -5.16  -3.34
iter:   4 15:38:02 -5821.727534c -5.62  -3.63
iter:   5 15:39:17 -5821.724391c -5.70  -3.50
iter:   6 15:40:32 -5821.724424c -5.94  -3.84
iter:   7 15:42:00 -5821.724331c -6.39  -4.00
iter:   8 15:43:33 -5821.724489c -6.27  -4.10c
iter:   9 15:45:01 -5821.724303c -6.74  -4.25c
iter:  10 15:46:21 -5821.724379c -6.94  -4.41c
iter:  11 15:47:36 -5821.724310c -7.14  -4.29c
iter:  12 15:49:03 -5821.724185c -6.78  -4.47c
iter:  13 15:50:33 -5821.724211c -7.40c -4.67c

Converged after 13 iterations.

Dipole moment: (-73.248911, -24.878149, -0.001197) |e|*Ang

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

Kinetic:       +609.210519
Potential:     -657.481310
External:        +0.000000
XC:            -5772.231625
Entropy (-ST):   -0.669023
Local:           -0.887283
--------------------------
Free energy:   -5822.058723
Extrapolated:  -5821.724211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.42509    1.71889
  0   430      0.71422    0.50675
  0   431      0.77065    0.32357
  0   432      0.81428    0.22185

  1   429      0.17975    1.97226
  1   430      0.29789    1.91234
  1   431      0.39334    1.78721
  1   432      0.43139    1.70332


Fermi level: 0.60615

No gap

Forces in eV/Ang:
  0 Cu    0.00999   -0.00035   -0.00218
  1 Cu    0.00514   -0.00814   -0.00223
  2 Cu    0.00699   -0.00655    0.00131
  3 Cu   -0.00782   -0.02514   -0.03170
  4 Cu    0.01200   -0.00525    0.00648
  5 Cu    0.00717   -0.00748   -0.00117
  6 Cu    0.01130   -0.00649   -0.00473
  7 Cu    0.00317   -0.00293   -0.01600
  8 Cu    0.00066   -0.00113   -0.00738
  9 Cu   -0.00160    0.00096   -0.00212
 10 Cu   -0.00566    0.00405    0.00267
 11 Cu    0.00028   -0.00424   -0.00157
 12 Cu    0.00153    0.00507    0.00083
 13 Cu    0.00112    0.00335    0.00183
 14 Cu    0.00596   -0.00077    0.00503
 15 Cu    0.00080    0.00172    0.00999
 16 Cu    0.00198    0.00381    0.00570
 17 Cu   -0.00695   -0.00076   -0.01202
 18 Cu    0.00638    0.00566    0.00039
 19 Cu   -0.01180    0.00015    0.00093
 20 Cu    0.01092    0.00623    0.00570
 21 Cu   -0.00971   -0.00387    0.01262
 22 Cu    0.03026   -0.01611   -0.00462
 23 Cu    0.00165    0.02091    0.00897
 24 Cu    0.00969    0.00359   -0.01136
 25 Cu    0.00401    0.00285    0.00575
 26 Cu   -0.00082   -0.01701   -0.00885
 27 Cu    0.00925   -0.00033    0.00164
 28 Cu    0.00701   -0.00497    0.00324
 29 Cu   -0.00209   -0.00287   -0.00372
 30 Cu    0.00800   -0.00007   -0.00285
 31 Cu   -0.00447   -0.00571   -0.00054
 32 Cu   -0.00215   -0.00369   -0.00117
 33 Cu   -0.00074   -0.00454    0.00401
 34 Cu   -0.00141   -0.00120   -0.00805
 35 Cu    0.00236   -0.00038    0.00533
 36 Cu   -0.00254   -0.00045   -0.00063
 37 Cu    0.00059    0.00189    0.00614
 38 Cu    0.00315   -0.00057    0.00672
 39 Cu    0.00547   -0.00385    0.00005
 40 Cu   -0.00725    0.00726    0.00167
 41 Cu    0.00315    0.01140    0.00555
 42 Cu   -0.00472    0.00290    0.01468
 43 Cu    0.00354   -0.00870   -0.00786
 44 Cu   -0.00897    0.02492   -0.00128
 45 Cu   -0.00394   -0.00174    0.00539
 46 Cu   -0.00737    0.01986   -0.00768
 47 Cu   -0.00530    0.00364   -0.00110
 48 Cu    0.01073   -0.02673    0.00287
 49 Cu    0.00891   -0.01978   -0.00047
 50 Cu   -0.00484   -0.01279   -0.01106
 51 Cu   -0.00474    0.00898    0.01112
 52 Cu    0.00259    0.00077    0.00277
 53 Cu   -0.00311    0.00110   -0.00783
 54 Cu    0.00098    0.00535   -0.00206
 55 Cu   -0.00129    0.00050   -0.00629
 56 Cu   -0.00885    0.00659   -0.00487
 57 Cu   -0.00669    0.00110    0.00340
 58 Cu   -0.00261   -0.00189   -0.00452
 59 Cu   -0.01467    0.00222   -0.00896
 60 Cu   -0.01231   -0.00618    0.00101
 61 Cu   -0.02443    0.01197    0.00602
 62 Cu    0.00408   -0.00069    0.01340
 63 Cu    0.01107    0.00104    0.00126
 64 Cu   -0.00176   -0.00437    0.00019
 65 Cu   -0.00559    0.00127   -0.00419
 66 Cu    0.00130   -0.00104    0.00329
 67 Cu   -0.00095    0.00469    0.00246
 68 Cu   -0.01140    0.00517   -0.00684
 69 Cu   -0.00924    0.00514    0.00509
 70 Cu   -0.00489    0.00575    0.00392
 71 Cu    0.00105    0.02859    0.03313
 72 Cl    0.00685    0.00558   -0.00946
 73 Cl    0.00538    0.01777   -0.01824
 74 Cl   -0.00490    0.01480    0.01365
 75 Cl   -0.01069    0.00378    0.00594
 76 Cl   -0.00872    0.00520   -0.01233
 77 Cl   -0.00938   -0.00504    0.00092
 78 Cl   -0.00443   -0.01966    0.01593
 79 Cl    0.01682   -0.01165    0.00706
 80 Cl    0.00285    0.00187   -0.00858
 81 Cl    0.01036   -0.01259    0.00442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.799958    0.169487    9.936506    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.538572    1.898810   11.366711    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.174353    1.885254   11.362339    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.098694    0.178637    9.934702    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.251224    0.037637   12.573699    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.173169    1.880305   13.939230    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.565708    1.871218   13.942359    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.868736    0.017412   12.576797    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.880775    0.010223   15.219881    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583225    1.853913   16.551286    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202430    1.856584   16.548840    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.262680    0.011085   15.220326    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.287544   -0.007801   17.850109    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224191    1.827149   19.177641    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.605758    1.833009   19.175928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.903982   -0.005770   17.852575    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923427   -0.022898   20.491233    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.636079    1.815432   21.825359    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.247173    1.796133   21.817849    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.310630   -0.022968   20.469342    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.316321   -0.037563   23.051620    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.187252    1.918448   24.443122    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.481414    1.926595   24.486084    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.935270   -0.044665   23.127570    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.914907    3.634021    9.950387    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.551591    5.591077   11.260117    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.167413    5.595602   11.267181    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.323350    3.676680    9.999817    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.250661    3.748424   12.586467    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.180210    5.574535   13.901813    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.557727    5.583294   13.897593    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.855577    3.755779   12.576393    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.879776    3.724621   15.214517    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584968    5.556721   16.535089    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200552    5.557238   16.538710    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.264346    3.718114   15.213106    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.284564    3.698534   17.837857    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.223199    5.541329   19.172099    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.607866    5.535211   19.169935    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.902003    3.695145   17.842448    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.930525    3.671897   20.453921    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.625313    5.526272   21.801458    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.235106    5.534706   21.816442    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.306575    3.676409   20.452199    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.325017    3.653581   23.045935    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.302604    5.383684   24.457055    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.709107    5.449180   24.386518    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.928062    3.668246   23.032279    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.777479    1.899226   11.348976    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.394182    0.103013   10.011691    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.478014    0.025812   12.594426    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.797333    1.875648   13.940894    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819966    1.852979   16.553572    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.496272    0.016249   15.222937    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.519416   -0.005068   17.856608    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.839594    1.833650   19.179545    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.852703    1.803690   21.808027    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.546035   -0.031246   20.495500    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.551552   -0.039138   23.134039    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.780444    1.874824   24.396161    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.786725    5.589356   11.341448    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.621123    3.625153    9.908303    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.467612    3.737220   12.568492    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.793301    5.574676   13.922994    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.816888    5.559418   16.541170    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.498464    3.718661   15.215942    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.521306    3.697601   17.840250    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.841337    5.540431   19.171593    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.852058    5.514313   21.820671    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.537935    3.680572   20.450933    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.564426    3.653699   23.027980    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.003752    5.373895   24.462193    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.589678    5.190178   26.298669    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.215939    3.639544   26.011715    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.033142    2.023496   26.331243    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.728105    0.255431   25.590145    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.753519   -0.391729   25.595290    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.511352    0.361844    8.099490    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.888990    1.912966    8.382128    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.348629    5.946060    8.799426    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.374854    5.296125    8.805594    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.071322    3.526865    8.067180    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:52:35 -5821.781078  -3.50
iter:   2 15:53:50 -5821.781930  -3.85  -2.95
iter:   3 15:55:04 -5821.752143c -4.45  -3.05
iter:   4 15:56:20 -5821.727643c -5.25  -3.16
iter:   5 15:57:36 -5821.726740c -5.17  -3.64
iter:   6 15:58:51 -5821.726932c -6.15  -3.88
iter:   7 16:00:20 -5821.726643c -6.46  -3.97
iter:   8 16:01:41 -5821.726792c -6.32  -4.11c
iter:   9 16:02:56 -5821.726666c -6.80  -4.23c
iter:  10 16:04:17 -5821.726669c -6.77  -4.42c
iter:  11 16:05:32 -5821.726593c -7.47c -4.30c

Converged after 11 iterations.

Dipole moment: (-73.284185, -24.723751, -0.002828) |e|*Ang

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

Kinetic:       +609.392757
Potential:     -657.653398
External:        +0.000000
XC:            -5772.249081
Entropy (-ST):   -0.669036
Local:           -0.882353
--------------------------
Free energy:   -5822.061111
Extrapolated:  -5821.726593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.42650    1.72092
  0   430      0.71662    0.50624
  0   431      0.77254    0.32459
  0   432      0.81798    0.21904

  1   429      0.18201    1.97226
  1   430      0.29953    1.91286
  1   431      0.39605    1.78635
  1   432      0.43422    1.70187


Fermi level: 0.60841

No gap

Forces in eV/Ang:
  0 Cu    0.01007   -0.00088   -0.00088
  1 Cu    0.01075   -0.00552    0.00217
  2 Cu    0.00678    0.00017    0.00149
  3 Cu    0.00402   -0.01481   -0.01960
  4 Cu    0.00909   -0.00784    0.00135
  5 Cu    0.00501   -0.00550    0.00287
  6 Cu    0.01517   -0.00533    0.00083
  7 Cu    0.00164    0.00172   -0.01179
  8 Cu    0.00589   -0.00153    0.00217
  9 Cu   -0.00257   -0.00146    0.00002
 10 Cu   -0.00079    0.00168    0.01159
 11 Cu   -0.00089    0.00381    0.00085
 12 Cu    0.00130    0.00305   -0.00402
 13 Cu    0.00485    0.00558    0.00678
 14 Cu   -0.00102   -0.00506   -0.00420
 15 Cu   -0.00014    0.00129    0.01038
 16 Cu    0.00074    0.00567    0.00113
 17 Cu   -0.00624    0.01083   -0.00953
 18 Cu    0.00305    0.00198    0.00121
 19 Cu   -0.01111   -0.00691   -0.00017
 20 Cu    0.00472    0.00992   -0.00584
 21 Cu    0.00324   -0.00002    0.00794
 22 Cu    0.01150   -0.00350   -0.00471
 23 Cu    0.00537    0.01520   -0.00895
 24 Cu   -0.00082   -0.00194   -0.00774
 25 Cu    0.00821    0.00223    0.00560
 26 Cu   -0.00316   -0.01125    0.00547
 27 Cu   -0.00383   -0.00241    0.01529
 28 Cu   -0.00389   -0.00872   -0.00259
 29 Cu   -0.00044   -0.00511    0.00084
 30 Cu    0.00790    0.00662   -0.00125
 31 Cu   -0.00249   -0.00089   -0.00403
 32 Cu   -0.00522   -0.00553   -0.00220
 33 Cu   -0.00238   -0.00208    0.00244
 34 Cu   -0.00022   -0.00079   -0.00195
 35 Cu    0.00542   -0.00103    0.00617
 36 Cu    0.00089   -0.00185    0.00635
 37 Cu   -0.00487    0.00222    0.00292
 38 Cu    0.00268    0.00203    0.00976
 39 Cu    0.00142   -0.00189   -0.00258
 40 Cu   -0.00453    0.00519   -0.00116
 41 Cu    0.00799    0.01345   -0.00210
 42 Cu   -0.00365   -0.00247    0.01005
 43 Cu    0.00405    0.00054   -0.00274
 44 Cu   -0.00671    0.01492    0.00017
 45 Cu   -0.00930   -0.00047    0.00175
 46 Cu   -0.00249    0.01383   -0.01399
 47 Cu   -0.00464   -0.00350   -0.00532
 48 Cu    0.00829   -0.01663    0.00000
 49 Cu   -0.00562   -0.01481    0.01312
 50 Cu   -0.00824   -0.01463   -0.00619
 51 Cu   -0.00438   -0.00051    0.00534
 52 Cu   -0.00149    0.00241    0.00274
 53 Cu   -0.00279   -0.00082   -0.00723
 54 Cu    0.00263    0.00221    0.00502
 55 Cu   -0.00434    0.00113   -0.00419
 56 Cu    0.00387    0.00889    0.00083
 57 Cu   -0.00818   -0.00710    0.00243
 58 Cu   -0.00857   -0.00037   -0.00814
 59 Cu    0.00712    0.00464   -0.00599
 60 Cu   -0.00465   -0.00790    0.00834
 61 Cu   -0.01394    0.00228    0.01064
 62 Cu    0.00395   -0.01391    0.00835
 63 Cu    0.01080    0.00747    0.00426
 64 Cu   -0.00149   -0.00309    0.01243
 65 Cu    0.00068    0.00578    0.01029
 66 Cu    0.00230    0.00158    0.00741
 67 Cu    0.00036   -0.00327    0.00503
 68 Cu   -0.00957    0.00774   -0.00525
 69 Cu   -0.01489    0.00622    0.00064
 70 Cu   -0.00981    0.00308   -0.00461
 71 Cu   -0.00014    0.01331    0.01359
 72 Cl    0.01679    0.00313    0.01841
 73 Cl    0.00279    0.02525   -0.00442
 74 Cl   -0.01153    0.01058   -0.02031
 75 Cl    0.00140   -0.01580    0.02460
 76 Cl   -0.02221    0.01068    0.01371
 77 Cl   -0.01198   -0.00395   -0.03473
 78 Cl   -0.00336   -0.02374   -0.00080
 79 Cl    0.02325   -0.00649   -0.01740
 80 Cl   -0.00201    0.01693   -0.03326
 81 Cl    0.00630   -0.00918   -0.01214

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.803086    0.163806    9.939678    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.540198    1.894470   11.364498    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.177598    1.881540   11.362445    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.099084    0.167846    9.929246    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.253548    0.035479   12.575420    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.174192    1.876888   13.937210    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.566833    1.868821   13.941197    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.870899    0.014228   12.573575    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.879619    0.009429   15.217553    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582746    1.853869   16.551596    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201027    1.856929   16.547627    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.262466    0.008917   15.220441    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.288307   -0.006778   17.851681    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224353    1.828468   19.177992    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.608215    1.833632   19.178381    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.904419   -0.005666   17.854715    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923833   -0.022333   20.494784    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.633997    1.816420   21.824826    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.246482    1.800529   21.817919    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.308831   -0.021552   20.470967    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.317400   -0.034817   23.053237    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.181191    1.921608   24.445169    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.480702    1.927662   24.485311    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.934947   -0.038542   23.131441    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.920851    3.630921    9.948291    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.552392    5.589712   11.263735    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.167988    5.589937   11.263565    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.327772    3.674618   10.000653    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.253247    3.746252   12.586296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.179845    5.574104   13.898809    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.559754    5.580966   13.897979    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.856217    3.751421   12.576268    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.879380    3.723324   15.214425    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584958    5.555777   16.537483    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.199999    5.557340   16.537010    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.264343    3.717417   15.214200    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.284113    3.699044   17.837873    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.224597    5.542335   19.174284    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.608326    5.535715   19.172663    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.903404    3.694988   17.844322    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.929572    3.675412   20.456311    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.624283    5.529767   21.803020    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.232735    5.537933   21.819034    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.306558    3.675941   20.451159    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.321827    3.659584   23.046287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.300547    5.388923   24.454445    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.707318    5.454370   24.386528    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.925224    3.671730   23.031960    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.780930    1.893018   11.349459    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.397388    0.097772   10.009627    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.478792    0.022252   12.592034    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.797261    1.876354   13.942677    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820363    1.852766   16.554056    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.495862    0.015984   15.220185    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.519436   -0.003847   17.854687    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.839868    1.834471   19.178147    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.849952    1.806218   21.807729    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.544135   -0.028712   20.495291    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.550733   -0.037752   23.130599    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.777011    1.877659   24.397242    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.785343    5.586849   11.341318    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.621749    3.623550    9.910701    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.469165    3.736030   12.569275    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.795078    5.573397   13.921936    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.816055    5.558568   16.539890    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.496087    3.718253   15.213780    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.521699    3.697738   17.840201    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.841401    5.542750   19.171706    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.849735    5.516633   21.818951    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.537022    3.682869   20.452170    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.562621    3.658097   23.030158    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.002222    5.384212   24.467855    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.590909    5.205190   26.304045    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.216589    3.651402   26.007930    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.030403    2.036632   26.329295    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.726316    0.263663   25.599361    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.746504   -0.377968   25.594640    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.510554    0.347017    8.092873    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.888833    1.900857    8.385674    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.355507    5.932365    8.799346    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.375908    5.288545    8.795800    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.073399    3.512617    8.065092    ( 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 16:07:34 -5821.738697  -3.50
iter:   2 16:08:51 -5821.737001  -4.59  -3.25
iter:   3 16:10:11 -5821.733703c -5.26  -3.38
iter:   4 16:11:33 -5821.733354c -5.21  -3.43
iter:   5 16:12:52 -5821.728796c -5.24  -3.42
iter:   6 16:14:08 -5821.728450c -5.69  -3.79
iter:   7 16:15:34 -5821.728463c -6.52  -4.00
iter:   8 16:17:10 -5821.728436c -6.39  -4.07c
iter:   9 16:18:33 -5821.728473c -6.77  -4.28c
iter:  10 16:19:59 -5821.728413c -7.10  -4.28c
iter:  11 16:21:18 -5821.728386c -7.02  -4.41c
iter:  12 16:22:33 -5821.728289c -7.07  -4.52c
iter:  13 16:23:49 -5821.728356c -8.16c -4.80c

Converged after 13 iterations.

Dipole moment: (-73.080392, -24.380338, 0.002006) |e|*Ang

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

Kinetic:       +608.694323
Potential:     -657.062704
External:        +0.000000
XC:            -5772.128771
Entropy (-ST):   -0.669653
Local:           -0.896378
--------------------------
Free energy:   -5822.063183
Extrapolated:  -5821.728356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.42292    1.72503
  0   430      0.71506    0.50511
  0   431      0.77031    0.32559
  0   432      0.81732    0.21670

  1   429      0.18017    1.97225
  1   430      0.29715    1.91329
  1   431      0.39418    1.78637
  1   432      0.43266    1.70110


Fermi level: 0.60655

No gap

Forces in eV/Ang:
  0 Cu    0.00459   -0.01700   -0.00349
  1 Cu    0.00807   -0.00398    0.00177
  2 Cu    0.00830    0.00481   -0.00623
  3 Cu    0.00869   -0.00847   -0.01731
  4 Cu    0.00148   -0.00821   -0.00686
  5 Cu    0.00140    0.00170    0.00811
  6 Cu    0.00864   -0.00162    0.00277
  7 Cu   -0.00141    0.00348    0.00196
  8 Cu    0.00930   -0.00360    0.01433
  9 Cu    0.00120   -0.00521   -0.00026
 10 Cu    0.00333   -0.00379    0.01078
 11 Cu    0.00002    0.00832    0.00371
 12 Cu    0.00111   -0.00190   -0.01029
 13 Cu    0.00503    0.00611    0.00634
 14 Cu   -0.00901   -0.00522   -0.01143
 15 Cu    0.00089   -0.00030   -0.00058
 16 Cu   -0.00483    0.01385   -0.01029
 17 Cu   -0.00776    0.02444   -0.00055
 18 Cu   -0.00091    0.00307    0.00599
 19 Cu   -0.00684   -0.00141   -0.00597
 20 Cu   -0.01258    0.01098   -0.00692
 21 Cu    0.01192    0.00478    0.01147
 22 Cu   -0.00158    0.00443   -0.00103
 23 Cu    0.00021    0.01229   -0.00822
 24 Cu   -0.00703   -0.00614   -0.01252
 25 Cu    0.00562   -0.00631   -0.00739
 26 Cu    0.00038   -0.00992    0.00250
 27 Cu   -0.02805   -0.00189   -0.01826
 28 Cu   -0.01192   -0.01666   -0.00180
 29 Cu    0.00415   -0.01298    0.00848
 30 Cu    0.00239    0.00378    0.00482
 31 Cu    0.00242   -0.00267   -0.00779
 32 Cu   -0.00392   -0.00571   -0.00391
 33 Cu   -0.00035    0.00255   -0.00262
 34 Cu   -0.00097    0.00082    0.00386
 35 Cu    0.00489   -0.00223   -0.00175
 36 Cu    0.00748   -0.00090    0.00957
 37 Cu   -0.00968    0.00425   -0.01067
 38 Cu    0.00112    0.00597    0.00119
 39 Cu   -0.00370    0.00335   -0.00792
 40 Cu   -0.00143   -0.00260   -0.01019
 41 Cu    0.00101    0.01159   -0.00126
 42 Cu    0.00026   -0.00298    0.00125
 43 Cu   -0.00171    0.00844    0.00554
 44 Cu   -0.01017    0.00461    0.01078
 45 Cu   -0.00755    0.01637    0.00053
 46 Cu   -0.01297    0.00910    0.00611
 47 Cu   -0.00873   -0.00876    0.00376
 48 Cu    0.01086   -0.00534   -0.01235
 49 Cu   -0.00564   -0.01030    0.00343
 50 Cu   -0.00126   -0.01042   -0.00228
 51 Cu    0.00188   -0.00947   -0.00715
 52 Cu   -0.00725    0.00113   -0.00603
 53 Cu   -0.00189   -0.00503    0.00006
 54 Cu    0.00036   -0.00274    0.00438
 55 Cu   -0.00470    0.00286    0.00419
 56 Cu    0.01212    0.01515    0.00752
 57 Cu   -0.00227   -0.00394   -0.00538
 58 Cu   -0.00406    0.01143    0.00412
 59 Cu    0.00320    0.00206   -0.02013
 60 Cu    0.01303   -0.01069    0.00397
 61 Cu    0.01155    0.00042   -0.01632
 62 Cu    0.00663   -0.02610    0.00221
 63 Cu    0.00628    0.00242    0.00821
 64 Cu   -0.00100    0.00172    0.01503
 65 Cu    0.00773    0.00573    0.01516
 66 Cu   -0.00100    0.00576    0.00358
 67 Cu    0.00111   -0.00762   -0.00055
 68 Cu   -0.00139    0.00779    0.00621
 69 Cu   -0.00927    0.00266   -0.00400
 70 Cu   -0.00360   -0.00138   -0.00380
 71 Cu    0.00437    0.00639    0.01065
 72 Cl    0.00535   -0.00065   -0.01002
 73 Cl    0.00533   -0.00344    0.01266
 74 Cl   -0.00279    0.01836   -0.01483
 75 Cl   -0.00925   -0.00382    0.00529
 76 Cl    0.00648    0.00106    0.00517
 77 Cl    0.00159   -0.00022   -0.00684
 78 Cl   -0.00628    0.00167   -0.00501
 79 Cl   -0.00614    0.00000    0.00412
 80 Cl    0.01508   -0.00401    0.00257
 81 Cl    0.01115   -0.00736    0.07112

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.804789    0.156582    9.940803    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.542561    1.890515   11.364163    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.180646    1.878160   11.361291    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.100198    0.159432    9.924933    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.255325    0.032866   12.576308    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.174606    1.874722   13.936522    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.568022    1.867052   13.941490    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.871898    0.012103   12.572698    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.879700    0.008245   15.218007    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582525    1.853264   16.552146    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.200547    1.856582   16.547722    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.262069    0.008160   15.221056    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.288913   -0.006250   17.851511    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.225049    1.830145   19.178427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.608805    1.833926   19.178993    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.904714   -0.005543   17.855853    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923633   -0.019897   20.495897    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.632232    1.820245   21.825364    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.245659    1.804032   21.818716    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.307504   -0.020216   20.471385    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.316198   -0.032083   23.053331    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.176749    1.925621   24.447690    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.478096    1.930033   24.484182    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.933881   -0.034330   23.133364    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.925631    3.626898    9.945806    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.554523    5.587121   11.266336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.169196    5.586033   11.261448    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.330883    3.672329   10.001214    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.253353    3.742611   12.585933    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.179999    5.571901   13.897734    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.560811    5.579083   13.899364    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.857114    3.748011   12.575185    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.878667    3.721750   15.214265    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584749    5.555342   16.538918    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.199637    5.557403   16.536193    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.264426    3.716384   15.214767    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.284698    3.699445   17.838988    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.224614    5.543761   19.173906    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.608931    5.536976   19.174829    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.903835    3.695447   17.844620    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.929208    3.677600   20.456925    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.623663    5.533303   21.805191    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.231547    5.540203   21.819899    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.306725    3.677147   20.451456    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.317956    3.664969   23.047852    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.299148    5.395829   24.453477    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.704712    5.457817   24.389875    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.922305    3.674871   23.032731    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.785125    1.887547   11.348202    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.399280    0.094276   10.006127    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.479301    0.018890   12.589361    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.797060    1.875238   13.942566    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819787    1.852603   16.553319    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.495196    0.014997   15.218004    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.519652   -0.003236   17.853474    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.839949    1.835696   19.177576    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.849805    1.809929   21.808258    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.543194   -0.026629   20.493837    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.548699   -0.034779   23.127936    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.772818    1.880424   24.395325    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.786459    5.584247   11.341766    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.624855    3.621358    9.911588    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.470550    3.731987   12.569004    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.796336    5.572298   13.921953    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.815430    5.558130   16.540456    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.495413    3.718174   15.213545    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.521903    3.698485   17.839870    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.841832    5.543706   19.171358    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.847960    5.519370   21.818071    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.535879    3.684716   20.451730    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.560545    3.661779   23.030170    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.001564    5.392230   24.472125    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.589036    5.221661   26.309247    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.214979    3.661587   26.006367    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.026917    2.053178   26.326264    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.724520    0.274415   25.604655    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.744585   -0.364835   25.593388    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.513255    0.330161    8.086487    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.890862    1.890238    8.387820    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.357423    5.919102    8.800926    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.377820    5.277500    8.790827    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.076817    3.496269    8.069795    ( 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 16:25:53 -5821.734839  -3.65
iter:   2 16:27:07 -5821.743568  -4.58  -3.40
iter:   3 16:28:22 -5821.732844c -5.18  -3.31
iter:   4 16:29:43 -5821.730248c -6.03  -3.56
iter:   5 16:31:08 -5821.730154c -5.60  -3.78
iter:   6 16:32:29 -5821.730012c -6.39  -3.98
iter:   7 16:33:45 -5821.729872c -6.66  -4.13c
iter:   8 16:35:08 -5821.730018c -6.69  -4.25c
iter:   9 16:36:25 -5821.729915c -6.86  -4.31c
iter:  10 16:37:42 -5821.729882c -7.21  -4.54c
iter:  11 16:38:59 -5821.729908c -7.46c -4.53c

Converged after 11 iterations.

Dipole moment: (-72.810861, -24.128363, 0.000681) |e|*Ang

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

Kinetic:       +608.743843
Potential:     -657.124359
External:        +0.000000
XC:            -5772.123909
Entropy (-ST):   -0.670065
Local:           -0.890450
--------------------------
Free energy:   -5822.064941
Extrapolated:  -5821.729908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.42256    1.72832
  0   430      0.71629    0.50437
  0   431      0.77102    0.32649
  0   432      0.81914    0.21521

  1   429      0.18152    1.97217
  1   430      0.29727    1.91405
  1   431      0.39583    1.78522
  1   432      0.43399    1.70036


Fermi level: 0.60759

No gap

Forces in eV/Ang:
  0 Cu    0.00459   -0.01648    0.00134
  1 Cu    0.00799   -0.00541   -0.00486
  2 Cu    0.00505    0.00166   -0.00668
  3 Cu    0.01011   -0.00088   -0.00525
  4 Cu   -0.00002   -0.00861   -0.01226
  5 Cu    0.00085    0.00191    0.00876
  6 Cu    0.00419   -0.00339    0.00252
  7 Cu    0.00308   -0.00041    0.00813
  8 Cu    0.00836   -0.00279    0.01111
  9 Cu    0.00146   -0.00322    0.00025
 10 Cu    0.00517   -0.00299    0.00951
 11 Cu    0.00199    0.00730    0.00253
 12 Cu   -0.00261   -0.00252   -0.00727
 13 Cu    0.00107    0.00389    0.00462
 14 Cu   -0.01081   -0.00178   -0.01059
 15 Cu    0.00098    0.00129   -0.00281
 16 Cu   -0.00628    0.01278   -0.00692
 17 Cu   -0.00442    0.01708    0.00086
 18 Cu   -0.00351    0.00111    0.00579
 19 Cu   -0.00311    0.00233   -0.00544
 20 Cu   -0.01087    0.00955   -0.00629
 21 Cu    0.01793    0.00847    0.00754
 22 Cu   -0.00852    0.00711   -0.00165
 23 Cu   -0.00597    0.00844   -0.00986
 24 Cu   -0.01617   -0.00966   -0.00707
 25 Cu    0.00243   -0.01017   -0.00899
 26 Cu    0.00587   -0.00706    0.00704
 27 Cu   -0.01455    0.00256    0.00264
 28 Cu   -0.00662   -0.00958    0.00224
 29 Cu    0.00599   -0.01132    0.00530
 30 Cu    0.00031    0.00367    0.00129
 31 Cu    0.00411   -0.00056   -0.00751
 32 Cu    0.00062   -0.00345   -0.00198
 33 Cu   -0.00099    0.00260   -0.00446
 34 Cu   -0.00114   -0.00059    0.00630
 35 Cu    0.00272   -0.00219   -0.00136
 36 Cu    0.00637   -0.00265    0.00620
 37 Cu   -0.00930    0.00302   -0.00710
 38 Cu   -0.00114    0.00606   -0.00238
 39 Cu   -0.00523    0.00269   -0.00683
 40 Cu   -0.00158   -0.00330   -0.00962
 41 Cu    0.00080    0.00832   -0.00146
 42 Cu   -0.00271    0.00018   -0.00335
 43 Cu   -0.00409    0.01252    0.00738
 44 Cu   -0.00278    0.00202    0.01138
 45 Cu   -0.00834    0.01569   -0.00393
 46 Cu   -0.00353    0.01036   -0.00201
 47 Cu   -0.00512   -0.00437    0.00644
 48 Cu    0.00284   -0.00258   -0.01547
 49 Cu   -0.00303   -0.00918    0.00202
 50 Cu   -0.00129   -0.00774    0.00070
 51 Cu    0.00389   -0.01379   -0.00763
 52 Cu   -0.00614    0.00268   -0.00297
 53 Cu    0.00054   -0.00557    0.00427
 54 Cu    0.00111   -0.00276    0.00666
 55 Cu   -0.00356    0.00264    0.00640
 56 Cu    0.00716    0.00858   -0.00124
 57 Cu   -0.00053   -0.00292   -0.00067
 58 Cu   -0.00212    0.01147    0.00710
 59 Cu    0.00973   -0.00229   -0.01197
 60 Cu    0.01183   -0.01013    0.00343
 61 Cu    0.00924   -0.00382   -0.00386
 62 Cu    0.00555   -0.01738   -0.00107
 63 Cu    0.00225   -0.00124    0.00709
 64 Cu    0.00292    0.00262    0.01212
 65 Cu    0.00978    0.00165    0.01480
 66 Cu   -0.00146    0.00379    0.00389
 67 Cu   -0.00069   -0.00695    0.00105
 68 Cu    0.00036    0.00774    0.01216
 69 Cu   -0.00421    0.00343   -0.00218
 70 Cu   -0.00658    0.00440    0.00246
 71 Cu   -0.00524    0.00217   -0.00128
 72 Cl    0.00228   -0.00714    0.00056
 73 Cl    0.00796    0.00234    0.01124
 74 Cl   -0.00826    0.01259   -0.02644
 75 Cl   -0.01578   -0.00399   -0.00384
 76 Cl    0.01110    0.00017    0.00460
 77 Cl   -0.00321    0.00507   -0.00128
 78 Cl   -0.00909   -0.00187   -0.01465
 79 Cl   -0.00530   -0.00449   -0.00965
 80 Cl    0.01837    0.00116   -0.00285
 81 Cl    0.00677   -0.00606    0.01517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.811599    0.127683    9.945304    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.552015    1.874694   11.362822    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192836    1.864642   11.356675    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.104654    0.125772    9.907681    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.262431    0.022413   12.579860    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.176261    1.866060   13.933768    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.572779    1.859976   13.942663    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.875896    0.003604   12.569188    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.880024    0.003509   15.219823    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.581641    1.850842   16.554346    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.198626    1.855192   16.548102    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.260479    0.005134   15.223516    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.291339   -0.004138   17.850833    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.227835    1.836853   19.180167    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.611166    1.835105   19.181445    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.905893   -0.005050   17.860402    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.922833   -0.010156   20.500347    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.625173    1.835542   21.827516    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.242367    1.818042   21.821905    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.302197   -0.014869   20.473057    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.311388   -0.021149   23.053703    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.158978    1.941673   24.457777    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.467673    1.939518   24.479664    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.929615   -0.017483   23.141053    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.944752    3.610803    9.935864    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.563047    5.576759   11.276742    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.174026    5.570417   11.252981    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.343324    3.663175   10.003462    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.253781    3.728047   12.584481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.180616    5.563086   13.893438    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.565039    5.571550   13.904906    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.860702    3.734372   12.570851    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.875816    3.715454   15.213625    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.583912    5.553598   16.544655    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.198186    5.557653   16.532925    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.264760    3.712251   15.217036    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.287037    3.701051   17.843450    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.224681    5.549463   19.172394    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.611352    5.542021   19.183495    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.905557    3.697285   17.845809    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.927753    3.686354   20.459381    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.621182    5.547448   21.813873    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.226793    5.549282   21.823360    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.307396    3.681972   20.452641    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.302475    3.686510   23.054111    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.293550    5.423452   24.449606    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.694288    5.471603   24.403265    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.910627    3.687435   23.035814    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.801903    1.865664   11.343173    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.406850    0.080293    9.992127    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.481335    0.005438   12.578668    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.796254    1.870774   13.942122    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.817482    1.851955   16.550370    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.492533    0.011048   15.209281    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.520517   -0.000792   17.848624    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.840270    1.840593   19.175289    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.849215    1.824774   21.810373    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.539428   -0.018301   20.488021    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.540567   -0.022888   23.117284    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.756043    1.891484   24.387658    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.790922    5.573840   11.343556    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.637275    3.612588    9.915137    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.476089    3.715811   12.567921    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.801370    5.567902   13.922022    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.812931    5.556377   16.542722    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.492717    3.717861   15.212606    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.522717    3.701470   17.838547    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.843555    5.547529   19.169967    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.840858    5.530317   21.814552    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.531309    3.692105   20.449970    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.552244    3.676505   23.030217    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.998933    5.424302   24.489206    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.581545    5.287546   26.330058    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.208536    3.702328   26.000115    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.012974    2.119362   26.314137    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.717333    0.317425   25.625829    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.736908   -0.312304   25.588381    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.524060    0.262736    8.060943    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.898977    1.847760    8.396406    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.365089    5.866051    8.807246    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.385468    5.233318    8.770934    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.090488    3.430881    8.088605    ( 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 16:41:11 -5821.808114  -2.46
iter:   2 16:42:39 -5821.770069  -3.47  -2.81
iter:   3 16:44:02 -5821.737537c -4.44  -2.98
iter:   4 16:45:21 -5821.741963c -4.81  -3.11
iter:   5 16:46:36 -5821.728961c -4.64  -3.11
iter:   6 16:47:55 -5821.726379c -5.24  -3.36
iter:   7 16:49:11 -5821.725530c -5.56  -3.52
iter:   8 16:50:26 -5821.726110c -5.80  -3.65
iter:   9 16:51:47 -5821.725650c -5.70  -3.75
iter:  10 16:53:02 -5821.725808c -6.08  -3.97
iter:  11 16:54:18 -5821.725503c -6.55  -3.94
iter:  12 16:55:33 -5821.725249c -6.38  -4.07c
iter:  13 16:56:49 -5821.725433c -6.23  -4.23c
iter:  14 16:58:04 -5821.725233c -7.08  -4.36c
iter:  15 16:59:20 -5821.725288c -7.60c -4.45c

Converged after 15 iterations.

Dipole moment: (-71.672333, -22.259625, -0.007799) |e|*Ang

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

Kinetic:       +608.463349
Potential:     -656.914168
External:        +0.000000
XC:            -5772.046806
Entropy (-ST):   -0.671810
Local:           -0.891758
--------------------------
Free energy:   -5822.061194
Extrapolated:  -5821.725288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.41965    1.74126
  0   430      0.71980    0.50135
  0   431      0.77335    0.32753
  0   432      0.82472    0.20976

  1   429      0.18553    1.97181
  1   430      0.29630    1.91703
  1   431      0.40101    1.78044
  1   432      0.43757    1.69814


Fermi level: 0.61030

No gap

Forces in eV/Ang:
  0 Cu    0.00321   -0.02294    0.01806
  1 Cu    0.00093    0.00374   -0.02459
  2 Cu   -0.00547    0.00265   -0.01075
  3 Cu    0.01552    0.01780    0.02967
  4 Cu   -0.01251   -0.00358   -0.02803
  5 Cu   -0.00020    0.01346    0.01371
  6 Cu   -0.02096    0.00013   -0.00204
  7 Cu    0.01686   -0.01363    0.03601
  8 Cu    0.00453    0.00062    0.00593
  9 Cu    0.00425    0.00453   -0.00041
 10 Cu    0.01263   -0.00104    0.00392
 11 Cu    0.00657    0.00386   -0.00272
 12 Cu   -0.01572   -0.00588    0.00666
 13 Cu   -0.01512   -0.00668   -0.00610
 14 Cu   -0.01808    0.01191   -0.00924
 15 Cu    0.00248    0.00637   -0.01332
 16 Cu   -0.01149    0.01023   -0.00363
 17 Cu    0.00284   -0.00411    0.00117
 18 Cu   -0.00914   -0.00045    0.00402
 19 Cu    0.01202    0.01791   -0.01049
 20 Cu   -0.01346    0.00043   -0.00175
 21 Cu    0.04244    0.02188   -0.00088
 22 Cu   -0.03659    0.03071    0.00242
 23 Cu   -0.02419   -0.00634   -0.01329
 24 Cu   -0.05021   -0.02373    0.00642
 25 Cu   -0.01491   -0.02416   -0.02086
 26 Cu    0.02174   -0.00049    0.02026
 27 Cu    0.02740    0.01142    0.07088
 28 Cu    0.01521    0.00734    0.02612
 29 Cu    0.01290   -0.01315    0.00302
 30 Cu   -0.01102   -0.00669   -0.00827
 31 Cu    0.00574   -0.00010    0.00027
 32 Cu    0.01767    0.00684    0.00329
 33 Cu   -0.00017    0.00346   -0.01353
 34 Cu   -0.00201   -0.00529    0.01435
 35 Cu   -0.00449   -0.00352   -0.00709
 36 Cu    0.00375   -0.00822   -0.00649
 37 Cu   -0.00802   -0.00164    0.00154
 38 Cu   -0.01199    0.00850   -0.02101
 39 Cu   -0.01191    0.00150   -0.00509
 40 Cu   -0.00270   -0.01028   -0.01121
 41 Cu   -0.00806   -0.01151   -0.00858
 42 Cu   -0.01123    0.01207   -0.02932
 43 Cu   -0.01527    0.02770    0.01871
 44 Cu    0.02504   -0.01771    0.01667
 45 Cu   -0.01298    0.02248   -0.01801
 46 Cu    0.02605    0.01311   -0.01960
 47 Cu    0.00618    0.00361    0.01992
 48 Cu   -0.02781    0.02028   -0.02855
 49 Cu    0.01414   -0.00722   -0.02003
 50 Cu    0.01122    0.01140    0.01978
 51 Cu    0.01664   -0.02665   -0.01771
 52 Cu   -0.00289    0.00711    0.00530
 53 Cu    0.01359   -0.01017    0.02689
 54 Cu    0.00021   -0.00438    0.01335
 55 Cu    0.00094    0.00233    0.01456
 56 Cu   -0.01130   -0.00872   -0.03636
 57 Cu    0.00720    0.00295    0.01241
 58 Cu    0.00812    0.01167    0.02216
 59 Cu    0.03376   -0.01092    0.01755
 60 Cu    0.01724   -0.00429   -0.00127
 61 Cu    0.01204   -0.03311    0.02841
 62 Cu    0.00625    0.00855   -0.00502
 63 Cu   -0.01221   -0.02046    0.00811
 64 Cu    0.01642    0.00753   -0.00462
 65 Cu    0.01809   -0.01460    0.00930
 66 Cu   -0.00523   -0.00306    0.00478
 67 Cu   -0.00600   -0.00420    0.00632
 68 Cu    0.01080    0.00250    0.03116
 69 Cu    0.01936    0.00427    0.00588
 70 Cu   -0.01227    0.01472    0.02362
 71 Cu   -0.03809   -0.00862   -0.03899
 72 Cl   -0.00801   -0.01205   -0.00489
 73 Cl    0.01208   -0.02902    0.03421
 74 Cl    0.00266    0.00908   -0.02762
 75 Cl   -0.00263   -0.01409   -0.00970
 76 Cl    0.03678   -0.03468    0.01036
 77 Cl   -0.00681    0.00793    0.04929
 78 Cl   -0.01391    0.03572   -0.04461
 79 Cl   -0.02888    0.02740   -0.01725
 80 Cl    0.00160    0.02139   -0.00284
 81 Cl   -0.02154   -0.01998   -0.05701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.806940    0.147454    9.942225    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.545547    1.885518   11.363740    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.184496    1.873891   11.359833    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.101606    0.148800    9.919484    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.257569    0.029564   12.577430    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.175129    1.871986   13.935652    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.569525    1.864817   13.941861    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.873161    0.009419   12.571589    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.879802    0.006749   15.218581    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582246    1.852499   16.552841    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.199940    1.856143   16.547842    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.261566    0.007204   15.221833    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.289679   -0.005583   17.851297    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.225929    1.832264   19.178977    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.609551    1.834298   19.179768    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.905086   -0.005387   17.857289    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923380   -0.016820   20.497302    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.630003    1.825076   21.826044    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.244619    1.808457   21.819723    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.305828   -0.018527   20.471913    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.314678   -0.028630   23.053448    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.171136    1.930691   24.450876    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.474804    1.933029   24.482755    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.932534   -0.029009   23.135793    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.931670    3.621814    9.942666    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.557215    5.583848   11.269623    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.170722    5.581101   11.258774    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.334812    3.669438   10.001924    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.253488    3.738011   12.585474    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.180194    5.569116   13.896377    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.562146    5.576704   13.901114    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.858247    3.743703   12.573816    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.877766    3.719762   15.214063    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584484    5.554791   16.540730    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.199178    5.557482   16.535161    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.264532    3.715079   15.215484    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.285437    3.699952   17.840397    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.224635    5.545562   19.173428    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.609696    5.538569   19.177566    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.904379    3.696028   17.844995    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.928749    3.680365   20.457701    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.622879    5.537771   21.807933    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.230045    5.543071   21.820992    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.306937    3.678671   20.451830    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.313067    3.671773   23.049829    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.297380    5.404554   24.452255    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.701419    5.462171   24.394105    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.918616    3.678840   23.033704    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.790424    1.880635   11.346613    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.401671    0.089859   10.001705    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.479943    0.014641   12.585984    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.796805    1.873828   13.942426    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819059    1.852399   16.552387    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.494355    0.013750   15.215249    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.519925   -0.002464   17.851942    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.840050    1.837243   19.176853    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.849618    1.814618   21.808926    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.542004   -0.023999   20.492000    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.546131   -0.031023   23.124571    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.767520    1.883917   24.392903    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.787868    5.580960   11.342331    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.628778    3.618588    9.912709    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.472299    3.726878   12.568662    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.797926    5.570909   13.921975    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.814641    5.557576   16.541172    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.494562    3.718075   15.213248    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.522160    3.699428   17.839452    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.842376    5.544914   19.170919    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.845717    5.522828   21.816960    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.534436    3.687050   20.451174    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.557923    3.666430   23.030185    ( 0.0000,  0.0000,  0.0000)
  71 Cu     7.000733    5.402360   24.477520    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.586670    5.242471   26.315820    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.212944    3.674455   26.004393    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.022513    2.074082   26.322433    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.722250    0.288000   25.611343    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.742160   -0.348243   25.591807    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.516668    0.308865    8.078419    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.893425    1.876821    8.390532    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.359844    5.902346    8.802922    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.380236    5.263545    8.784544    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.081134    3.475617    8.075736    ( 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 17:01:21 -5821.772316  -2.80
iter:   2 17:02:35 -5821.918458  -3.69  -2.99
iter:   3 17:03:50 -5821.733400c -4.30  -2.72
iter:   4 17:05:06 -5821.732106c -5.24  -3.30
iter:   5 17:06:21 -5821.730516c -5.04  -3.41
iter:   6 17:07:36 -5821.730889c -5.59  -3.57
iter:   7 17:08:55 -5821.730495c -6.03  -3.69
iter:   8 17:10:12 -5821.732052c -5.91  -3.82
iter:   9 17:11:29 -5821.731319c -5.82  -3.68
iter:  10 17:12:44 -5821.730371c -6.43  -3.89
iter:  11 17:14:07 -5821.730308c -6.87  -4.24c
iter:  12 17:15:37 -5821.730172c -6.80  -4.36c
iter:  13 17:16:53 -5821.730291c -7.02  -4.46c
iter:  14 17:18:08 -5821.730306c -7.46c -4.55c

Converged after 14 iterations.

Dipole moment: (-72.460889, -23.689503, 0.000633) |e|*Ang

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

Kinetic:       +608.630754
Potential:     -657.024374
External:        +0.000000
XC:            -5772.106787
Entropy (-ST):   -0.670623
Local:           -0.894587
--------------------------
Free energy:   -5822.065617
Extrapolated:  -5821.730306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.42170    1.73250
  0   430      0.71750    0.50330
  0   431      0.77163    0.32735
  0   432      0.82106    0.21330

  1   429      0.18286    1.97205
  1   430      0.29706    1.91498
  1   431      0.39761    1.78357
  1   432      0.43521    1.69960


Fermi level: 0.60851

No gap

Forces in eV/Ang:
  0 Cu    0.00776   -0.02635    0.00477
  1 Cu    0.00966   -0.00704   -0.01302
  2 Cu    0.00296   -0.00129   -0.01140
  3 Cu    0.01543   -0.00243    0.00331
  4 Cu   -0.00112   -0.01106   -0.01610
  5 Cu    0.00034    0.00160    0.00801
  6 Cu   -0.00174   -0.00545   -0.00082
  7 Cu    0.00879   -0.00790    0.01742
  8 Cu    0.00818   -0.00345    0.00821
  9 Cu    0.00335   -0.00220   -0.00091
 10 Cu    0.00666   -0.00345    0.00566
 11 Cu    0.00382    0.00475    0.00018
 12 Cu   -0.00591   -0.00343   -0.00465
 13 Cu   -0.00390    0.00137   -0.00096
 14 Cu   -0.01189    0.00263   -0.01186
 15 Cu    0.00232    0.00290   -0.00719
 16 Cu   -0.00758    0.01378   -0.00766
 17 Cu   -0.00367    0.01357    0.00174
 18 Cu   -0.00614    0.00279    0.00508
 19 Cu    0.00080    0.00869   -0.00862
 20 Cu   -0.01250    0.00821   -0.00654
 21 Cu    0.02162    0.01725    0.00776
 22 Cu   -0.01927    0.01800    0.00111
 23 Cu   -0.01140    0.00613   -0.00862
 24 Cu   -0.02301   -0.01793   -0.00383
 25 Cu    0.00094   -0.01625   -0.01147
 26 Cu    0.01006   -0.00722    0.00800
 27 Cu    0.00306    0.00059    0.02311
 28 Cu    0.00172   -0.00721    0.00992
 29 Cu    0.00710   -0.01259    0.00304
 30 Cu   -0.00093   -0.00065   -0.00269
 31 Cu    0.00687   -0.00317   -0.00635
 32 Cu    0.00626   -0.00099   -0.00074
 33 Cu    0.00033    0.00325   -0.00847
 34 Cu   -0.00178   -0.00162    0.00567
 35 Cu    0.00142   -0.00293   -0.00275
 36 Cu    0.00607   -0.00385    0.00063
 37 Cu   -0.00945    0.00364   -0.00597
 38 Cu   -0.00368    0.00851   -0.00775
 39 Cu   -0.00683    0.00308   -0.00777
 40 Cu   -0.00122   -0.00237   -0.01156
 41 Cu   -0.00165    0.00602   -0.00327
 42 Cu   -0.00685    0.00787   -0.01287
 43 Cu   -0.00724    0.01990    0.00908
 44 Cu    0.00219   -0.00128    0.01269
 45 Cu   -0.01168    0.02441   -0.00504
 46 Cu    0.00440    0.01707   -0.00272
 47 Cu   -0.00322    0.00204    0.01035
 48 Cu   -0.00326    0.00102   -0.02085
 49 Cu   -0.00009   -0.01469   -0.00740
 50 Cu    0.00229   -0.00509    0.00586
 51 Cu    0.00708   -0.02105   -0.01237
 52 Cu   -0.00576    0.00302   -0.00182
 53 Cu    0.00312   -0.00873    0.00938
 54 Cu   -0.00041   -0.00259    0.00643
 55 Cu   -0.00306    0.00337    0.00706
 56 Cu   -0.00024    0.00582   -0.01270
 57 Cu    0.00083    0.00048    0.00089
 58 Cu   -0.00222    0.01390    0.00964
 59 Cu    0.01429   -0.00043   -0.00389
 60 Cu    0.01372   -0.00915    0.00033
 61 Cu    0.01113   -0.01795    0.00500
 62 Cu    0.00645   -0.01159   -0.00352
 63 Cu   -0.00208   -0.00780    0.00612
 64 Cu    0.00587    0.00487    0.00539
 65 Cu    0.01080   -0.00348    0.01212
 66 Cu   -0.00321    0.00251    0.00175
 67 Cu   -0.00259   -0.00438    0.00075
 68 Cu    0.00087    0.00953    0.01627
 69 Cu    0.00099    0.00660   -0.00149
 70 Cu   -0.01132    0.01106    0.00767
 71 Cu   -0.01724    0.00691   -0.00756
 72 Cl    0.00296    0.00236   -0.00651
 73 Cl    0.00800   -0.02560    0.02075
 74 Cl    0.00248    0.02139   -0.02064
 75 Cl    0.00069   -0.01661   -0.00442
 76 Cl    0.02621   -0.03036    0.00685
 77 Cl   -0.00811   -0.00602    0.01868
 78 Cl   -0.00777    0.02689   -0.01894
 79 Cl   -0.02036    0.02671   -0.00503
 80 Cl   -0.00010    0.01803    0.00370
 81 Cl   -0.00752   -0.01945    0.00189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.807485    0.138282    9.940153    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.549306    1.881080   11.361100    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.187819    1.869990   11.355060    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.102915    0.138485    9.917561    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.259680    0.025896   12.576703    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.176190    1.869479   13.935670    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.571458    1.861951   13.941885    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.875230    0.007277   12.571906    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.881433    0.004775   15.220080    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582393    1.851568   16.553146    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.200412    1.855297   16.549073    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.261847    0.006994   15.222168    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.289373   -0.005155   17.850085    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.225888    1.834852   19.179398    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.608054    1.835368   19.178836    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.905231   -0.004718   17.857478    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.921857   -0.011989   20.496164    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.627995    1.831892   21.826859    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.243419    1.812716   21.821131    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.303839   -0.015628   20.470842    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.311727   -0.024228   23.051263    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.167532    1.932711   24.454126    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.470726    1.931062   24.483053    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.930549   -0.023360   23.133791    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.935547    3.619649    9.940124    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.560267    5.580043   11.270798    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.172763    5.575686   11.260492    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.340180    3.668490   10.004954    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.253619    3.732241   12.585212    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.181603    5.564671   13.897077    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.563548    5.574645   13.901957    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.859608    3.739482   12.571904    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.878039    3.717294   15.213815    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.584170    5.554373   16.540892    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.198993    5.557098   16.535214    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.265308    3.713147   15.215484    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.286497    3.699812   17.841969    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.222959    5.547797   19.172295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.609437    5.541046   19.178997    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.903804    3.696912   17.843987    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.927644    3.682764   20.457202    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.621935    5.542270   21.810094    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.227939    5.545328   21.821309    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.306312    3.682311   20.454199    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.310313    3.677319   23.055680    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.296688    5.413216   24.454645    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.701017    5.471710   24.396984    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.915449    3.682503   23.037869    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.793484    1.874932   11.340035    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.401006    0.080337    9.998305    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.480872    0.010347   12.583460    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.797344    1.870111   13.939824    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818026    1.852665   16.551115    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.494448    0.011513   15.213966    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.520220   -0.001842   17.851837    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.839249    1.839396   19.177375    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.849582    1.820257   21.808875    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.540723   -0.021751   20.490857    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.542994   -0.027166   23.123136    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.763513    1.885228   24.391369    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.790899    5.576527   11.344301    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.632292    3.620632    9.913054    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.474203    3.719956   12.567836    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.799671    5.568364   13.923215    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.814912    5.557346   16.542935    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.495828    3.717117   15.214658    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.521993    3.700513   17.839496    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.842254    5.545350   19.170998    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.843563    5.526420   21.817596    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.532465    3.690094   20.450759    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.554244    3.671042   23.031843    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.999756    5.412966   24.479096    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.585454    5.248187   26.316125    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.217550    3.676747   26.005082    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.019917    2.083656   26.316997    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.723308    0.290954   25.617811    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.746344   -0.344965   25.596966    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.517891    0.302431    8.078140    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.889034    1.874221    8.390402    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.356709    5.898499    8.797765    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.379141    5.260294    8.777848    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.083036    3.466800    8.079267    ( 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 17:20:09 -5821.825139  -3.47
iter:   2 17:21:24 -5822.230422  -3.45  -2.88
iter:   3 17:22:44 -5821.736891  -3.94  -2.52
iter:   4 17:23:59 -5821.732841  -5.31  -3.45
iter:   5 17:25:19 -5821.732145c -5.43  -3.59
iter:   6 17:26:42 -5821.732674c -5.65  -3.78
iter:   7 17:28:09 -5821.731822c -6.08  -3.92
iter:   8 17:29:29 -5821.731844c -6.69  -4.10c
iter:   9 17:30:43 -5821.731859c -6.59  -4.19c
iter:  10 17:32:02 -5821.731875c -7.22  -4.41c
iter:  11 17:33:17 -5821.731860c -6.98  -4.36c
iter:  12 17:34:33 -5821.731809c -7.47c -4.64c

Converged after 12 iterations.

Dipole moment: (-72.289728, -23.240058, -0.000121) |e|*Ang

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

Kinetic:       +608.421084
Potential:     -656.879507
External:        +0.000000
XC:            -5772.041082
Entropy (-ST):   -0.671320
Local:           -0.896644
--------------------------
Free energy:   -5822.067469
Extrapolated:  -5821.731809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.41910    1.73878
  0   430      0.71766    0.50327
  0   431      0.77097    0.32957
  0   432      0.82126    0.21319

  1   429      0.18374    1.97185
  1   430      0.29555    1.91632
  1   431      0.39844    1.78223
  1   432      0.43621    1.69744


Fermi level: 0.60866

No gap

Forces in eV/Ang:
  0 Cu    0.00745   -0.00362    0.00341
  1 Cu    0.00045   -0.00885   -0.00748
  2 Cu   -0.00131   -0.00506   -0.00076
  3 Cu    0.00790    0.02003    0.02088
  4 Cu   -0.00465    0.00112   -0.01767
  5 Cu    0.00163    0.00583    0.00157
  6 Cu   -0.00826   -0.00131   -0.00670
  7 Cu    0.00961   -0.00623    0.01260
  8 Cu    0.00231   -0.00019   -0.00052
  9 Cu    0.00206    0.00172   -0.00269
 10 Cu    0.00598   -0.00044    0.00107
 11 Cu    0.00438    0.00058   -0.00431
 12 Cu   -0.00752   -0.00163    0.00349
 13 Cu   -0.00731   -0.00294    0.00088
 14 Cu   -0.00861    0.00785   -0.00235
 15 Cu    0.00000    0.00322   -0.00596
 16 Cu   -0.00563    0.00431    0.00238
 17 Cu   -0.00085    0.00019   -0.00078
 18 Cu   -0.00476    0.00246    0.00235
 19 Cu    0.00507    0.00576   -0.00218
 20 Cu   -0.00654    0.00681   -0.00546
 21 Cu    0.02519    0.00982   -0.00029
 22 Cu    0.00088    0.01546   -0.01001
 23 Cu   -0.01142    0.00349   -0.00396
 24 Cu   -0.02493   -0.00990   -0.00181
 25 Cu   -0.00403   -0.01254   -0.01129
 26 Cu    0.01000   -0.00496    0.00476
 27 Cu   -0.01310    0.00407    0.00291
 28 Cu    0.01001   -0.00091    0.01570
 29 Cu    0.00665   -0.00649   -0.00179
 30 Cu   -0.00385   -0.00333   -0.00676
 31 Cu    0.00406   -0.00269    0.00091
 32 Cu    0.00792    0.00321   -0.00238
 33 Cu    0.00059    0.00155   -0.00693
 34 Cu    0.00004   -0.00295    0.00766
 35 Cu   -0.00038   -0.00296   -0.00407
 36 Cu   -0.00023   -0.00216   -0.00268
 37 Cu   -0.00408   -0.00015    0.00428
 38 Cu   -0.00588    0.00378   -0.00945
 39 Cu   -0.00517    0.00106   -0.00086
 40 Cu   -0.00300   -0.00398    0.00023
 41 Cu   -0.00409   -0.00760   -0.00683
 42 Cu   -0.00821    0.00652   -0.01184
 43 Cu   -0.00744    0.01494    0.01150
 44 Cu    0.00787   -0.00222    0.00242
 45 Cu   -0.01287    0.00298   -0.00552
 46 Cu    0.00970    0.00433   -0.02189
 47 Cu    0.00086    0.00553    0.00521
 48 Cu   -0.01083    0.00328   -0.00771
 49 Cu    0.00383   -0.00247    0.00864
 50 Cu    0.00590    0.00745    0.00985
 51 Cu    0.00836   -0.01411   -0.01078
 52 Cu    0.00023    0.00171    0.00372
 53 Cu    0.00700   -0.00430    0.01196
 54 Cu   -0.00028   -0.00202    0.00824
 55 Cu   -0.00139    0.00239    0.00576
 56 Cu   -0.00972    0.00080   -0.01257
 57 Cu    0.00117    0.00070    0.00952
 58 Cu    0.00403    0.01272    0.01219
 59 Cu    0.00554   -0.00583   -0.01643
 60 Cu    0.00722   -0.00720    0.00247
 61 Cu    0.00404   -0.01483    0.00486
 62 Cu    0.00527    0.00166   -0.00004
 63 Cu   -0.00450   -0.00763    0.00161
 64 Cu    0.00782    0.00253   -0.00176
 65 Cu    0.00915   -0.00886    0.00209
 66 Cu   -0.00251   -0.00084    0.00537
 67 Cu   -0.00451   -0.00066    0.00605
 68 Cu    0.00464   -0.00079    0.01793
 69 Cu    0.00734    0.00368    0.00883
 70 Cu   -0.00156    0.00920    0.01063
 71 Cu   -0.01356   -0.01881   -0.02945
 72 Cl    0.00439   -0.01100    0.02181
 73 Cl    0.00273    0.01172    0.01003
 74 Cl   -0.00080    0.01079    0.01689
 75 Cl   -0.01140    0.00675   -0.01240
 76 Cl   -0.00314    0.01833    0.00991
 77 Cl   -0.00825    0.00993   -0.00752
 78 Cl   -0.00386   -0.00955   -0.01091
 79 Cl    0.00333   -0.02162   -0.01075
 80 Cl    0.01262   -0.00663    0.01011
 81 Cl    0.00737   -0.00813    0.00620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.810858    0.127960    9.943140    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.552625    1.876609   11.358890    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.190671    1.865739   11.353224    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.107581    0.133241    9.917289    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.260866    0.022236   12.574119    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.176534    1.868575   13.936006    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.571549    1.859916   13.941298    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.877145    0.003817   12.574526    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.882529    0.003354   15.221205    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582588    1.851124   16.553300    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201240    1.854801   16.549967    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.262070    0.006867   15.221927    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.288577   -0.004975   17.849787    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.225685    1.836192   19.179611    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.606475    1.836687   19.178384    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.905606   -0.003836   17.857475    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.920572   -0.007885   20.496684    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.626207    1.836609   21.828297    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.241584    1.816004   21.822343    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.303528   -0.013135   20.470993    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.308821   -0.019789   23.051638    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.168295    1.940200   24.456448    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.466474    1.937897   24.483525    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.927019   -0.019286   23.134602    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.935041    3.612122    9.938036    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.562301    5.573579   11.271020    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.176236    5.571785   11.259575    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.342105    3.667008   10.004597    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.254529    3.728296   12.586280    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.182897    5.560658   13.896168    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.563572    5.572624   13.901929    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.861529    3.736242   12.570689    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.878481    3.716126   15.213420    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.583848    5.554374   16.540284    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.198611    5.556494   16.535428    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.265280    3.711612   15.215096    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.287528    3.699449   17.842927    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.221649    5.549411   19.171739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.609311    5.543374   19.179517    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.903018    3.697530   17.843167    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.927099    3.683854   20.456591    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.620932    5.545175   21.811331    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.226189    5.548970   21.819117    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.305581    3.686623   20.456981    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.307080    3.681243   23.059049    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.292619    5.423021   24.451676    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.698937    5.474849   24.398698    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.912676    3.686653   23.039734    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.796571    1.871119   11.335684    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.403124    0.077452    9.996104    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.482031    0.007674   12.582208    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.798121    1.865876   13.936921    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.817019    1.853087   16.550449    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.494580    0.009346   15.213775    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.520583   -0.001695   17.852502    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.839097    1.841084   19.178236    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.848789    1.824124   21.808090    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.540508   -0.019856   20.490913    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.540915   -0.020463   23.122908    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.761123    1.886911   24.390845    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.793910    5.572124   11.343515    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.636798    3.614003    9.912537    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.476365    3.715381   12.566338    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.799882    5.565996   13.923085    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.815716    5.557456   16.543735    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.497275    3.715825   15.215358    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.521748    3.701186   17.839789    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.842137    5.545669   19.171680    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.842351    5.530117   21.820141    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.532264    3.692606   20.451232    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.550932    3.675580   23.033688    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.995440    5.418433   24.478783    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.583219    5.263809   26.320593    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.218876    3.687497   26.005734    ( 0.0000,  0.0000,  0.0000)
  74 Cl     0.016857    2.102954   26.317973    ( 0.0000,  0.0000,  0.0000)
  75 Cl     2.719574    0.301259   25.621244    ( 0.0000,  0.0000,  0.0000)
  76 Cl     5.746770   -0.332244   25.596469    ( 0.0000,  0.0000,  0.0000)
  77 Cl     6.520387    0.286207    8.073690    ( 0.0000,  0.0000,  0.0000)
  78 Cl     2.888123    1.863408    8.390019    ( 0.0000,  0.0000,  0.0000)
  79 Cl     1.356846    5.884904    8.798638    ( 0.0000,  0.0000,  0.0000)
  80 Cl     4.383138    5.249911    8.774127    ( 0.0000,  0.0000,  0.0000)
  81 Cl     7.086204    3.448015    8.080934    ( 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 17:36:49 -5821.736292  -3.54
iter:   2 17:38:14 -5821.736136  -4.70  -3.41
iter:   3 17:39:30 -5821.733620c -5.65  -3.55
iter:   4 17:40:45 -5821.735740c -5.69  -3.66
iter:   5 17:42:00 -5821.733002c -5.48  -3.53
iter:   6 17:43:14 -5821.732643c -6.18  -3.90
iter:   7 17:44:30 -5821.732502c -6.42  -4.05c
iter:   8 17:45:56 -5821.732697c -6.25  -4.18c
iter:   9 17:47:10 -5821.732549c -7.10  -4.40c
iter:  10 17:48:26 -5821.732611c -6.95  -4.49c
iter:  11 17:49:41 -5821.732569c -7.34  -4.60c
iter:  12 17:50:55 -5821.732573c -7.36  -4.66c
iter:  13 17:52:11 -5821.732592c -7.91c -4.72c

Converged after 13 iterations.

Dipole moment: (-72.188157, -22.962845, -0.001373) |e|*Ang

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

Kinetic:       +607.670553
Potential:     -656.248834
External:        +0.000000
XC:            -5771.915156
Entropy (-ST):   -0.672139
Local:           -0.903086
--------------------------
Free energy:   -5822.068661
Extrapolated:  -5821.732592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   429      0.41533    1.74170
  0   430      0.71524    0.50302
  0   431      0.76703    0.33358
  0   432      0.81957    0.21169

  1   429      0.18183    1.97169
  1   430      0.29250    1.91677
  1   431      0.39727    1.77967
  1   432      0.43427    1.69603


Fermi level: 0.60618

No gap

Forces in eV/Ang:
  0 Cu    0.00566    0.00109   -0.00531
  1 Cu   -0.00241   -0.00794   -0.00365
  2 Cu   -0.00715   -0.00479    0.00222
  3 Cu   -0.00209    0.00965    0.00062
  4 Cu    0.00059    0.00065   -0.01084
  5 Cu    0.00495    0.00015   -0.00010
  6 Cu   -0.00408   -0.00364   -0.00677
  7 Cu    0.00747   -0.00876    0.00219
  8 Cu    0.00015    0.00095   -0.00621
  9 Cu    0.00130    0.00099   -0.00737
 10 Cu    0.00271    0.00059   -0.00415
 11 Cu    0.00460   -0.00408   -0.00693
 12 Cu   -0.00480    0.00205    0.00347
 13 Cu   -0.00748   -0.00075   -0.00026
 14 Cu   -0.00503    0.01136    0.00100
 15 Cu   -0.00385    0.00263   -0.00575
 16 Cu   -0.00471    0.00147    0.00001
 17 Cu   -0.00222   -0.00239   -0.00416
 18 Cu   -0.00412    0.00814    0.00108
 19 Cu    0.00242    0.00416   -0.00220
 20 Cu    0.00090    0.00335   -0.00316
 21 Cu    0.00517    0.00105    0.00695
 22 Cu    0.01064    0.00509    0.00414
 23 Cu   -0.00556    0.00808    0.00409
 24 Cu   -0.00610   -0.00060   -0.00741
 25 Cu    0.00403   -0.00317   -0.00487
 26 Cu    0.00544   -0.00949   -0.00250
 27 Cu   -0.00339   -0.00117    0.01281
 28 Cu    0.01384   -0.00417    0.00893
 29 Cu    0.00546   -0.00255    0.00145
 30 Cu   -0.00004   -0.00469   -0.00571
 31 Cu    0.00347   -0.00825    0.00051
 32 Cu    0.00678    0.00117   -0.00132
 33 Cu    0.00112    0.00025   -0.00450
 34 Cu    0.00421   -0.00329    0.00443
 35 Cu    0.00097   -0.00612   -0.00092
 36 Cu   -0.00654    0.00295   -0.00563
 37 Cu   -0.00097   -0.00134    0.00539
 38 Cu   -0.00690    0.00089   -0.01130
 39 Cu   -0.00240    0.00053    0.00131
 40 Cu   -0.00445    0.00059    0.00235
 41 Cu   -0.00610   -0.00372   -0.00647
 42 Cu   -0.00784    0.00889   -0.00251
 43 Cu   -0.00521    0.00760    0.00079
 44 Cu    0.00561    0.00204   -0.00468
 45 Cu   -0.00734    0.00086    0.00571
 46 Cu   -0.00331    0.01213   -0.00525
 47 Cu    0.00668    0.00552    0.00040
 48 Cu   -0.00626   -0.00193    0.00342
 49 Cu    0.01355   -0.01143   -0.00279
 50 Cu    0.00802    0.00330    0.00889
 51 Cu    0.00561   -0.00708   -0.00171
 52 Cu    0.00633   -0.00256    0.00355
 53 Cu    0.00752   -0.00154    0.01033
 54 Cu   -0.00142   -0.00102    0.00448
 55 Cu   -0.00240    0.00567    0.00073
 56 Cu   -0.01419    0.00424   -0.00983
 57 Cu   -0.00150    0.00375    0.00730
 58 Cu   -0.00449    0.00103    0.00845
 59 Cu    0.01355    0.00060    0.00275
 60 Cu   -0.00015   -0.00284    0.00116
 61 Cu   -0.01607   -0.00413    0.00218
 62 Cu    0.00530    0.00383    0.00312
 63 Cu   -0.00153   -0.00566    0.00084
 64 Cu    0.00514   -0.00207   -0.00534
 65 Cu    0.00635   -0.01166   -0.00360
 66 Cu   -0.00117    0.00017    0.00571
 67 Cu   -0.00515    0.00389    0.00479
 68 Cu   -0.00022    0.00062    0.01077
 69 Cu    0.00282    0.00379    0.00861
 70 Cu   -0.00001    0.00873    0.00673
 71 Cu   -0.00367   -0.00840   -0.00500
 72 Cl    0.00047   -0.00617   -0.01460
 73 Cl    0.00490    0.00579   -0.00003
 74 Cl    0.00029    0.00175   -0.01375
 75 Cl    0.00606    0.00444   -0.02839
 76 Cl   -0.01155   -0.00509    0.00396
 77 Cl   -0.00067    0.00832    0.02439
 78 Cl   -0.00673   -0.00387   -0.00099
 79 Cl    0.00806    0.00358   -0.00758
 80 Cl   -0.00296   -0.00393    0.02625
 81 Cl   -0.00341   -0.00630   -0.01168

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   253.960   253.958   0.4% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                   1227.585  1227.585   2.0% ||
Hamiltonian:                               384.505     0.650   0.0% |
 Atomic:                                    19.421    10.490   0.0% |
  XC Correction:                             8.931     8.931   0.0% |
 Calculate atomic Hamiltonians:            113.927   113.927   0.2% |
 Communicate:                                5.160     5.160   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.262     0.262   0.0% |
 XC 3D grid:                               245.083    33.229   0.1% |
  VdW-DF integral:                         211.854     8.405   0.0% |
   Convolution:                             13.092    13.092   0.0% |
   FFT:                                      6.317     6.317   0.0% |
   gather:                                  84.902    84.902   0.1% |
   hmm1:                                     4.197     4.197   0.0% |
   hmm2:                                     9.442     9.442   0.0% |
   iFFT:                                     6.555     6.555   0.0% |
   potential:                               73.548     0.942   0.0% |
    collect:                                11.511    11.511   0.0% |
    p1:                                     31.482    31.482   0.1% |
    p2:                                     13.855    13.855   0.0% |
    sum:                                    15.758    15.758   0.0% |
   splines:                                  5.396     5.396   0.0% |
LCAO initialization:                       395.869     0.510   0.0% |
 LCAO eigensolver:                          13.282     0.004   0.0% |
  Blacs Orbital Layouts:                     1.317     0.004   0.0% |
   General diagonalize:                      1.287     1.287   0.0% |
   Redistribute coefs:                       0.016     0.016   0.0% |
   Send coefs to domains:                    0.009     0.009   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                11.292     0.005   0.0% |
   Scalapack redistribute:                   0.037     0.037   0.0% |
   blocked summation:                       11.251    11.251   0.0% |
  Potential matrix:                          0.331     0.331   0.0% |
  SparseAtomicCorrection:                    0.041     0.041   0.0% |
  Sum over cells:                            0.270     0.270   0.0% |
 LCAO to grid:                             379.188   379.188   0.6% |
 Set positions (LCAO WFS):                   2.888     0.070   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:                                    0.573     0.573   0.0% |
  Scalapack redistribute:                    0.060     0.060   0.0% |
  blocked summation:                         1.898     1.898   0.0% |
  mktci:                                     0.207     0.207   0.0% |
PWDescriptor:                                0.810     0.810   0.0% |
Redistribute:                                0.664     0.664   0.0% |
SCF-cycle:                               58778.674  2232.957   3.6% ||
 Davidson:                               44597.985 11841.196  19.3% |-------|
  Apply H:                                3992.475  3916.871   6.4% |--|
   HMM T:                                   75.604    75.604   0.1% |
  Subspace diag:                          7353.299     0.178   0.0% |
   calc_h_matrix:                         5220.986  1295.914   2.1% ||
    Apply H:                              3925.072  3849.023   6.3% |--|
     HMM T:                                 76.049    76.049   0.1% |
   diagonalize:                            255.750   255.750   0.4% |
   rotate_psi:                            1876.386  1876.386   3.1% ||
  calc. matrices:                        16202.020  8434.892  13.7% |----|
   Apply H:                               7767.128  7617.418  12.4% |----|
    HMM T:                                 149.710   149.710   0.2% |
  diagonalize:                            1678.612  1678.612   2.7% ||
  rotate_psi:                             3530.382  3530.382   5.8% |-|
 Density:                                 4772.229     0.039   0.0% |
  Atomic density matrices:                  21.307    21.307   0.0% |
  Mix:                                    2474.135  2474.135   4.0% |-|
  Multipole moments:                         0.776     0.776   0.0% |
  Pseudo density:                         2275.972  2275.939   3.7% ||
   Symmetrize density:                       0.033     0.033   0.0% |
 Hamiltonian:                             6934.098    12.682   0.0% |
  Atomic:                                  335.492   166.387   0.3% |
   XC Correction:                          169.105   169.105   0.3% |
  Calculate atomic Hamiltonians:          2070.859  2070.859   3.4% ||
  Communicate:                              91.292    91.292   0.1% |
  Poisson:                                   4.478     4.478   0.0% |
  XC 3D grid:                             4419.296   619.002   1.0% |
   VdW-DF integral:                       3800.294   152.503   0.2% |
    Convolution:                           241.184   241.184   0.4% |
    FFT:                                   116.161   116.161   0.2% |
    gather:                               1564.844  1564.844   2.5% ||
    hmm1:                                   77.709    77.709   0.1% |
    hmm2:                                  175.589   175.589   0.3% |
    iFFT:                                  122.382   122.382   0.2% |
    potential:                            1349.914    16.429   0.0% |
     collect:                              209.690   209.690   0.3% |
     p1:                                   583.805   583.805   1.0% |
     p2:                                   251.062   251.062   0.4% |
     sum:                                  288.928   288.928   0.5% |
    splines:                                 0.008     0.008   0.0% |
 Orthonormalize:                           241.405     0.017   0.0% |
  calc_s_matrix:                            32.285    32.285   0.1% |
  inverse-cholesky:                          8.626     8.626   0.0% |
  projections:                             150.151   150.151   0.2% |
  rotate_psi_s:                             50.326    50.326   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     344.971   344.971   0.6% |
-------------------------------------------------------------------
Total:                                             61387.040 100.0%

Memory usage: 1.57 GiB
Date: Sun Oct  9 17:52:42 2022
