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

User:   thorkong@node025.cluster
Date:   Sun Oct  9 00:45:21 2022
Arch:   x86_64
Pid:    48787
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: -3341984.127726

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: 250.98 MiB
  Calculator: 1170.14 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: 1110.02 MiB
      Arrays psit_nG: 522.45 MiB
      Eigensolver: 567.71 MiB
      Projections: 2.74 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: 80
Number of atomic orbitals: 1184
Number of bands in calculation: 513
Number of valence electrons: 848
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     2.913748   -0.069588   10.000862    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.613236    1.849881   11.279846    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.178314    1.849789   11.267697    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.258722    0.067379   10.004240    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.279283    0.000170   12.626462    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.205338    1.848811   13.916119    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.578475    1.850439   13.921608    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892119   -0.000719   12.624575    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892991    0.007967   15.243967    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.580970    1.850768   16.541798    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.205187    1.850418   16.540209    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276598   -0.007949   15.240176    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279755    0.000112   17.852277    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202062    1.858533   19.152343    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587124    1.850693   19.155111    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895569    0.000187   17.861121    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898523   -0.001766   20.466146    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586572    1.850618   21.755777    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204718    1.850302   21.766198    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279889    0.001674   20.476482    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.252764    0.000704   23.125049    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.184291    1.783167   24.388675    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.584600    1.851792   24.315511    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.886335    0.000582   23.071068    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.912729    3.768382   10.004204    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.558233    5.550878   11.279806    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210607    5.550929   11.321785    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.257704    3.631420   10.000891    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.279456    3.700286   12.624586    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.198429    5.553280   13.926409    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.592956    5.551437   13.921618    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892297    3.701175   12.626451    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894824    3.693051   15.240184    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590345    5.551770   16.541807    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201317    5.551281   16.531449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278436    3.708965   15.243965    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275806    3.701188   17.861116    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203907    5.543450   19.148651    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584229    5.551695   19.155116    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.891616    3.701113   17.852287    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.891571    3.702676   20.476492    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584921    5.551630   21.755777    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204880    5.552243   21.768117    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.272958    3.699234   20.466151    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.285128    3.701582   23.071064    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.183268    5.621040   24.392048    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586763    5.552758   24.315508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.918701    3.701703   23.125043    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.811844    1.849929   11.321787    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.510178   -0.001281   10.077458    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512131   -0.000121   12.636937    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824004    1.852279   13.926416    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821005    1.850281   16.531443    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512651   -0.000193   15.237443    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.506425   -0.000267   17.850739    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818465    1.842449   19.148647    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.817620    1.851252   21.768124    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.503983    0.000062   20.470998    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.538801    0.000619   23.112945    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.839066    1.920045   24.392079    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.844155    5.550791   11.267727    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.512337    3.699754   10.077462    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510449    3.700872   12.636936    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.817081    5.549810   13.916117    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817131    5.551417   16.540200    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.509770    3.700806   15.237438    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.515956    3.700731   17.850729    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820303    5.559532   19.152333    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.817785    5.551294   21.766205    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.518502    3.701062   20.470984    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.483682    3.701620   23.112975    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.838040    5.484166   24.388713    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.638542    3.705582   26.193231    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.147626    3.703296   26.221537    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.532585    0.004580   26.193229    ( 0.0000,  0.0000,  0.0000)
  75 Cl     5.874487    0.002299   26.221531    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.457725    1.845951    8.199725    ( 0.0000,  0.0000,  0.0000)
  77 Cl     1.949505    1.848204    8.171758    ( 0.0000,  0.0000,  0.0000)
  78 Cl     1.221828    5.549207    8.171758    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.564639    5.546949    8.199720    ( 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 00:54:13 -6293.265461
iter:   2 00:55:26 -9034.416656  +1.94  -0.71
iter:   3 00:56:39 -5891.354247  +2.08  -0.42
iter:   4 00:57:52 -6031.702628  +0.60  -0.98
iter:   5 00:59:05 -6880.706607  +0.49  -0.94
iter:   6 01:00:18 -6046.132578  -0.44  -0.67
iter:   7 01:01:31 -6139.001591  +0.23  -1.04
iter:   8 01:02:49 -6146.242773  -0.22  -0.91
iter:   9 01:04:02 -5968.089311  -1.17  -1.01
iter:  10 01:05:15 -5872.119011  -1.69  -1.17
iter:  11 01:06:28 -5822.206210  -1.82  -1.28
iter:  12 01:07:41 -5846.006652  -0.85  -1.38
iter:  13 01:08:54 -5770.665004  -1.38  -1.27
iter:  14 01:10:37 -5760.670866  -2.16  -1.48
iter:  15 01:11:56 -5762.818336  -2.39  -1.56
iter:  16 01:13:10 -5769.472745  -1.49  -1.57
iter:  17 01:14:25 -5756.983794  -2.06  -1.63
iter:  18 01:15:40 -5752.246782  -2.23  -1.72
iter:  19 01:16:54 -5747.772845  -1.93  -1.77
iter:  20 01:18:12 -5754.532755  -1.51  -1.83
iter:  21 01:19:25 -5750.223254  -2.78  -1.83
iter:  22 01:20:43 -5749.558386  -3.16  -1.94
iter:  23 01:21:56 -5748.529802  -1.94  -1.97
iter:  24 01:23:09 -5747.347292  -3.05  -2.04
iter:  25 01:24:45 -5746.710193  -2.80  -2.21
iter:  26 01:26:00 -5746.291482  -3.15  -2.39
iter:  27 01:27:13 -5746.229736  -2.89  -2.47
iter:  28 01:28:27 -5746.272083c -3.76  -2.61
iter:  29 01:29:56 -5746.333253c -3.39  -2.61
iter:  30 01:31:17 -5746.319382c -3.37  -2.53
iter:  31 01:32:31 -5746.187574c -3.66  -2.67
iter:  32 01:33:45 -5746.174907c -4.71  -2.92
iter:  33 01:34:57 -5746.149628c -4.43  -2.98
iter:  34 01:36:10 -5746.139490c -4.12  -3.06
iter:  35 01:37:25 -5746.147012c -4.63  -3.11
iter:  36 01:38:39 -5746.143883c -4.11  -3.16
iter:  37 01:39:53 -5746.141458c -5.53  -3.42
iter:  38 01:41:07 -5746.140818c -5.53  -3.58
iter:  39 01:42:27 -5746.140423c -5.31  -3.77
iter:  40 01:44:11 -5746.139892c -6.08  -3.85
iter:  41 01:45:43 -5746.139895c -6.47  -4.14c
iter:  42 01:46:57 -5746.139889c -6.72  -4.24c
iter:  43 01:48:34 -5746.139865c -6.44  -4.41c
iter:  44 01:49:51 -5746.139863c -7.56c -4.40c

Converged after 44 iterations.

Dipole moment: (-76.931262, -0.504173, -0.001384) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +540.976886
Potential:     -601.805715
External:        +0.000000
XC:            -5683.896765
Entropy (-ST):   -0.712489
Local:           -1.058025
--------------------------
Free energy:   -5746.496108
Extrapolated:  -5746.139863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.14866    0.75059
  0   423      0.19143    0.56290
  0   424      0.22861    0.42526
  0   425      0.27119    0.29993

  1   422     -0.36078    1.97979
  1   423     -0.22073    1.92048
  1   424     -0.15106    1.84654
  1   425     -0.11892    1.79435


Fermi level: 0.09770

No gap

Forces in eV/Ang:
  0 Cu   -0.21765    0.18923   -0.77831
  1 Cu   -0.01972    0.00123    0.02202
  2 Cu    0.01189    0.00055    0.21262
  3 Cu    0.20681   -0.18647   -0.78323
  4 Cu   -0.01007    0.01727   -0.26272
  5 Cu   -0.02182    0.00208    0.09559
  6 Cu    0.05067   -0.00040    0.05949
  7 Cu    0.00748   -0.01799   -0.25020
  8 Cu    0.00289   -0.01857   -0.10033
  9 Cu    0.00460   -0.00093    0.05995
 10 Cu   -0.00553    0.00613    0.06220
 11 Cu    0.00838    0.01830   -0.09838
 12 Cu   -0.00558   -0.00607   -0.06106
 13 Cu    0.00856   -0.01819    0.09948
 14 Cu   -0.00924   -0.00089    0.07625
 15 Cu    0.00394    0.00497   -0.10181
 16 Cu   -0.02439    0.00441   -0.11243
 17 Cu    0.00177    0.00136    0.19564
 18 Cu   -0.00888   -0.01647    0.25822
 19 Cu   -0.02402   -0.00202   -0.09521
 20 Cu    0.01267   -0.00076   -0.21647
 21 Cu    0.20330    0.18798    0.77727
 22 Cu    0.00999   -0.00364    0.91912
 23 Cu    0.01408    0.00032   -0.00607
 24 Cu   -0.20684   -0.18632   -0.78312
 25 Cu    0.02015    0.00122    0.02215
 26 Cu   -0.01607   -0.00018    0.00437
 27 Cu    0.21761    0.18936   -0.77846
 28 Cu   -0.00705   -0.01799   -0.25018
 29 Cu    0.02685   -0.00444    0.11159
 30 Cu   -0.05028   -0.00039    0.05948
 31 Cu    0.01051    0.01727   -0.26273
 32 Cu   -0.00799    0.01832   -0.09841
 33 Cu   -0.00427   -0.00093    0.05993
 34 Cu   -0.00372   -0.00502    0.10278
 35 Cu   -0.00250   -0.01856   -0.10030
 36 Cu   -0.00360    0.00497   -0.10180
 37 Cu   -0.00233    0.01843    0.10133
 38 Cu    0.00963   -0.00089    0.07625
 39 Cu    0.00590   -0.00608   -0.06107
 40 Cu    0.02444   -0.00202   -0.09525
 41 Cu   -0.00134    0.00135    0.19564
 42 Cu   -0.00582    0.01721    0.24558
 43 Cu    0.02482    0.00441   -0.11241
 44 Cu   -0.01375    0.00033   -0.00593
 45 Cu    0.21442   -0.19094    0.77186
 46 Cu   -0.01019   -0.00340    0.91911
 47 Cu   -0.01238   -0.00076   -0.21643
 48 Cu    0.01648   -0.00018    0.00446
 49 Cu    0.00970    0.00355   -0.91844
 50 Cu    0.00171   -0.00136   -0.19943
 51 Cu   -0.02640   -0.00444    0.11160
 52 Cu    0.00405   -0.00503    0.10279
 53 Cu   -0.00922    0.00087   -0.07636
 54 Cu    0.00479    0.00095   -0.05992
 55 Cu    0.00271    0.01844    0.10136
 56 Cu    0.00621    0.01721    0.24560
 57 Cu    0.05076    0.00038   -0.05646
 58 Cu   -0.01772   -0.00120   -0.02829
 59 Cu   -0.21461   -0.19075    0.77166
 60 Cu   -0.01152    0.00055    0.21258
 61 Cu   -0.00978    0.00341   -0.91844
 62 Cu   -0.00124   -0.00134   -0.19943
 63 Cu    0.02223    0.00208    0.09562
 64 Cu    0.00586    0.00614    0.06221
 65 Cu    0.00963    0.00087   -0.07637
 66 Cu   -0.00446    0.00094   -0.05990
 67 Cu   -0.00817   -0.01819    0.09951
 68 Cu    0.00928   -0.01647    0.25824
 69 Cu   -0.05036    0.00039   -0.05645
 70 Cu    0.01802   -0.00120   -0.02847
 71 Cu   -0.20348    0.18779    0.77710
 72 Cl    0.39361   -0.00000   -1.30186
 73 Cl   -0.52754    0.00198   -1.39448
 74 Cl   -0.39367   -0.00000   -1.30187
 75 Cl    0.52757    0.00197   -1.39450
 76 Cl   -0.38892    0.00026    1.30469
 77 Cl    0.52904   -0.00218    1.39636
 78 Cl   -0.52899   -0.00220    1.39633
 79 Cl    0.38885    0.00026    1.30470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.891983   -0.050665    9.923031    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.611264    1.850004   11.282048    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.179503    1.849844   11.288959    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.279403    0.048732    9.925917    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278276    0.001897   12.600190    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203156    1.849019   13.925678    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.583542    1.850399   13.927557    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892867   -0.002518   12.599555    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893280    0.006110   15.233934    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.581430    1.850675   16.547793    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.204634    1.851031   16.546429    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277436   -0.006119   15.230338    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279197   -0.000495   17.846171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202918    1.856714   19.162291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586200    1.850604   19.162736    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895963    0.000684   17.850940    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896084   -0.001325   20.454903    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586749    1.850754   21.775341    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203830    1.848655   21.792020    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277487    0.001472   20.466961    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.254031    0.000628   23.103402    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.204621    1.801965   24.466402    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585599    1.851428   24.407423    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.887743    0.000614   23.070461    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.892045    3.749750    9.925892    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.560248    5.551000   11.282021    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209000    5.550911   11.322222    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.279465    3.650356    9.923045    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278751    3.698487   12.599568    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201114    5.552836   13.937568    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587928    5.551398   13.927566    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893348    3.702902   12.600178    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894025    3.694883   15.230343    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589918    5.551677   16.547800    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200945    5.550779   16.541727    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278186    3.707109   15.233935    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275446    3.701685   17.850936    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203674    5.545293   19.158784    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585192    5.551606   19.162741    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.892206    3.700505   17.846180    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894015    3.702474   20.466967    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584787    5.551765   21.775341    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204298    5.553964   21.792675    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.275440    3.699675   20.454910    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.283753    3.701615   23.070471    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.204710    5.601946   24.469234    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585744    5.552418   24.407419    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.917463    3.701627   23.103400    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.813492    1.849911   11.322233    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511148   -0.000926    9.985614    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512302   -0.000257   12.616994    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821364    1.851835   13.937576    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821410    1.849778   16.541722    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511729   -0.000106   15.229807    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.506904   -0.000172   17.844747    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818736    1.844293   19.158783    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818241    1.852973   21.792684    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.509059    0.000100   20.465352    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.537029    0.000499   23.110116    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.817605    1.900970   24.469245    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.843003    5.550846   11.288985    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511359    3.700095    9.985618    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510325    3.700738   12.616993    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819304    5.550018   13.925679    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817717    5.552031   16.546421    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510733    3.700893   15.229801    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.515510    3.700825   17.844739    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819486    5.557713   19.162284    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.818713    5.549647   21.792029    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513466    3.701101   20.465339    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.485484    3.701500   23.110128    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.817692    5.502945   24.466423    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.677903    3.705582   26.063045    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.094872    3.703494   26.082089    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.493218    0.004580   26.063042    ( 0.0000,  0.0000,  0.0000)
  75 Cl     5.927244    0.002496   26.082081    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.418833    1.845977    8.330194    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.002409    1.847986    8.311394    ( 0.0000,  0.0000,  0.0000)
  78 Cl     1.168929    5.548987    8.311391    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.603524    5.546975    8.330190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:51:56 -5799.447119  -1.30
iter:   2 01:53:10 -5863.460641  -0.20  -1.27
iter:   3 01:54:23 -5807.537877  -0.19  -1.19
iter:   4 01:55:52 -5875.757114  -0.90  -1.43
iter:   5 01:57:18 -5759.436294  -1.77  -1.20
iter:   6 01:58:31 -5754.423369  -2.33  -1.97
iter:   7 01:59:44 -5751.878534  -2.38  -2.08
iter:   8 02:00:57 -5748.951123  -2.13  -2.19
iter:   9 02:02:09 -5748.951328  -3.42  -2.25
iter:  10 02:03:21 -5748.769517c -3.19  -2.26
iter:  11 02:04:33 -5748.510829  -4.24  -2.34
iter:  12 02:05:46 -5748.393895c -3.70  -2.42
iter:  13 02:06:58 -5748.277338c -3.35  -2.56
iter:  14 02:08:20 -5748.271626c -3.41  -2.70
iter:  15 02:09:33 -5748.232901c -4.42  -2.76
iter:  16 02:10:49 -5748.211932c -4.35  -2.90
iter:  17 02:12:03 -5748.223144c -4.34  -3.15
iter:  18 02:13:15 -5748.213444c -5.72  -3.10
iter:  19 02:14:29 -5748.214234c -5.68  -3.22
iter:  20 02:15:57 -5748.209577c -5.20  -3.23
iter:  21 02:17:17 -5748.210055c -5.46  -3.39
iter:  22 02:18:30 -5748.212534c -4.94  -3.45
iter:  23 02:19:43 -5748.210890c -6.34  -3.44
iter:  24 02:20:56 -5748.208849c -5.50  -3.56
iter:  25 02:22:10 -5748.208874c -5.99  -4.05c
iter:  26 02:23:22 -5748.208732c -7.25  -4.03c
iter:  27 02:24:49 -5748.208765c -6.77  -4.12c
iter:  28 02:26:04 -5748.208778c -6.93  -4.11c
iter:  29 02:27:26 -5748.208738c -7.03  -4.20c
iter:  30 02:28:57 -5748.208745c -6.96  -4.39c
iter:  31 02:30:10 -5748.208762c -7.30  -4.43c
iter:  32 02:31:22 -5748.208771c -7.44c -4.48c

Converged after 32 iterations.

Dipole moment: (-76.997851, -0.538434, -0.001789) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +550.630848
Potential:     -610.023682
External:        +0.000000
XC:            -5687.432552
Entropy (-ST):   -0.677805
Local:           -1.044483
--------------------------
Free energy:   -5748.547673
Extrapolated:  -5748.208771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.50109    0.69749
  0   423      0.54968    0.49558
  0   424      0.58214    0.38461
  0   425      0.62012    0.28010

  1   422     -0.09533    1.99045
  1   423      0.11151    1.92685
  1   424      0.19082    1.84519
  1   425      0.21809    1.80147


Fermi level: 0.43863

No gap

Forces in eV/Ang:
  0 Cu   -0.05886    0.17046   -0.28408
  1 Cu   -0.09061    0.00076    0.02904
  2 Cu    0.05947   -0.00051    0.07848
  3 Cu    0.05378   -0.16808   -0.29037
  4 Cu   -0.00236    0.03065   -0.20561
  5 Cu   -0.01414    0.00257    0.02356
  6 Cu    0.02316   -0.00029   -0.02688
  7 Cu    0.00157   -0.03133   -0.19778
  8 Cu   -0.00089   -0.01880   -0.06908
  9 Cu    0.00503   -0.00071    0.01621
 10 Cu   -0.00288    0.00630    0.02481
 11 Cu    0.00657    0.01820   -0.06509
 12 Cu   -0.00309   -0.00635   -0.02285
 13 Cu    0.00695   -0.01841    0.06582
 14 Cu   -0.00402   -0.00027    0.03994
 15 Cu    0.00030    0.00567   -0.04946
 16 Cu   -0.00859    0.00392   -0.00752
 17 Cu   -0.00014    0.00116    0.20905
 18 Cu   -0.00381   -0.03179    0.20781
 19 Cu   -0.01225   -0.00258   -0.02250
 20 Cu    0.05989    0.00066   -0.07716
 21 Cu    0.05492    0.16702    0.28903
 22 Cu    0.00298   -0.00152    0.40792
 23 Cu    0.04925   -0.00322    0.09898
 24 Cu   -0.05430   -0.16816   -0.29036
 25 Cu    0.09095    0.00076    0.02914
 26 Cu   -0.04775    0.00308   -0.09958
 27 Cu    0.05834    0.17037   -0.28407
 28 Cu   -0.00140   -0.03133   -0.19780
 29 Cu    0.00795   -0.00392    0.01014
 30 Cu   -0.02272   -0.00028   -0.02692
 31 Cu    0.00252    0.03064   -0.20558
 32 Cu   -0.00626    0.01820   -0.06511
 33 Cu   -0.00468   -0.00071    0.01622
 34 Cu    0.00007   -0.00562    0.05126
 35 Cu    0.00119   -0.01879   -0.06907
 36 Cu    0.00002    0.00567   -0.04944
 37 Cu    0.00154    0.01902    0.06950
 38 Cu    0.00434   -0.00026    0.03992
 39 Cu    0.00344   -0.00635   -0.02286
 40 Cu    0.01278   -0.00259   -0.02255
 41 Cu    0.00043    0.00113    0.20906
 42 Cu   -0.00289    0.03247    0.19993
 43 Cu    0.00912    0.00392   -0.00751
 44 Cu   -0.04878   -0.00322    0.09902
 45 Cu    0.05930   -0.16931    0.28275
 46 Cu   -0.00372   -0.00136    0.40793
 47 Cu   -0.05962    0.00065   -0.07730
 48 Cu    0.04822    0.00307   -0.09955
 49 Cu    0.00332    0.00148   -0.41079
 50 Cu   -0.00009   -0.00113   -0.20712
 51 Cu   -0.00742   -0.00392    0.01013
 52 Cu    0.00024   -0.00562    0.05129
 53 Cu   -0.00400    0.00027   -0.03824
 54 Cu    0.00519    0.00069   -0.01342
 55 Cu   -0.00126    0.01903    0.06952
 56 Cu    0.00301    0.03246    0.19991
 57 Cu    0.02247    0.00029    0.02567
 58 Cu   -0.09244   -0.00078   -0.02669
 59 Cu   -0.06016   -0.16937    0.28275
 60 Cu   -0.05913   -0.00051    0.07860
 61 Cu   -0.00380    0.00137   -0.41080
 62 Cu    0.00041   -0.00112   -0.20713
 63 Cu    0.01464    0.00257    0.02360
 64 Cu    0.00322    0.00630    0.02482
 65 Cu    0.00432    0.00026   -0.03823
 66 Cu   -0.00483    0.00069   -0.01343
 67 Cu   -0.00665   -0.01841    0.06586
 68 Cu    0.00393   -0.03178    0.20779
 69 Cu   -0.02200    0.00029    0.02570
 70 Cu    0.09274   -0.00077   -0.02681
 71 Cu   -0.05579    0.16707    0.28899
 72 Cl    0.29774   -0.00017   -0.76443
 73 Cl   -0.43343    0.00166   -0.83299
 74 Cl   -0.29770   -0.00017   -0.76444
 75 Cl    0.43350    0.00165   -0.83302
 76 Cl   -0.29687    0.00023    0.75831
 77 Cl    0.43259   -0.00167    0.82654
 78 Cl   -0.43248   -0.00168    0.82651
 79 Cl    0.29696    0.00023    0.75829

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.865730   -0.027839    9.829148    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.608885    1.850151   11.284705    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.180936    1.849909   11.314607    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.304349    0.026238    9.831442    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277061    0.003981   12.568500    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200524    1.849270   13.937207    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.589655    1.850351   13.934733    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893770   -0.004689   12.569375    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893628    0.003871   15.221832    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.581984    1.850564   16.555024    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203968    1.851771   16.553931    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278446   -0.003911   15.218471    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278523   -0.001228   17.838806    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203950    1.854521   19.174291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585086    1.850497   19.171933    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896438    0.001284   17.838659    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893141   -0.000793   20.441342    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586963    1.850919   21.798939    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202759    1.846668   21.823167    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.274590    0.001229   20.455477    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.255560    0.000535   23.077290    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.229143    1.824640   24.560159    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586804    1.850990   24.518290    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.889440    0.000653   23.069728    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.867095    3.727275    9.831429    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.562678    5.551147   11.284694    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207062    5.550890   11.322750    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.305714    3.673198    9.829143    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277901    3.696316   12.569389    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204352    5.552299   13.951028    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581863    5.551350   13.934740    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894615    3.704985   12.568487    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893060    3.697092   15.218473    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589404    5.551565   16.555029    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200496    5.550173   16.554124    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277885    3.704871   15.221835    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275012    3.702284   17.838657    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203393    5.547516   19.171007    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586355    5.551499   19.171938    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.892918    3.699772   17.838813    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896963    3.702230   20.455478    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584625    5.551927   21.798940    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203596    5.556040   21.822297    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278434    3.700207   20.441350    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282095    3.701654   23.069755    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.230574    5.578915   24.562340    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584515    5.552008   24.518286    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.915970    3.701535   23.077292    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815480    1.849890   11.322771    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512319   -0.000497    9.874828    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512507   -0.000421   12.592937    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818179    1.851298   13.951038    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821899    1.849172   16.554122    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510616   -0.000001   15.220595    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507481   -0.000058   17.837519    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819064    1.846516   19.171009    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818990    1.855048   21.822310    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.515183    0.000146   20.458542    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.534892    0.000354   23.106703    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.791718    1.877960   24.562325    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.841614    5.550912   11.314627    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510180    3.700505    9.874833    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510175    3.700576   12.592937    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821985    5.550270   13.937214    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818423    5.552771   16.553924    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511894    3.700998   15.220590    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514973    3.700939   17.837513    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818500    5.555518   19.174288    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819831    5.547660   21.823179    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.507392    3.701147   20.458531    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487657    3.701356   23.106693    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.793148    5.525596   24.560160    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.725381    3.705581   25.906010    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.031239    3.703733   25.913881    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.445732    0.004579   25.906004    ( 0.0000,  0.0000,  0.0000)
  75 Cl     5.990882    0.002734   25.913871    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.371919    1.846007    8.487572    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.066223    1.847723    8.479829    ( 0.0000,  0.0000,  0.0000)
  78 Cl     1.105120    5.548723    8.479822    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.650429    5.547006    8.487567    ( 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 02:33:19 -5797.454010  -1.19
iter:   2 02:34:31 -5848.626403  -0.32  -1.32
iter:   3 02:35:41 -5781.096787  -0.46  -1.23
iter:   4 02:36:53 -5829.072103  -1.45  -1.57
iter:   5 02:38:06 -5755.184074  -1.80  -1.32
iter:   6 02:39:32 -5752.516269  -2.68  -2.10
iter:   7 02:40:46 -5750.863287  -2.53  -2.16
iter:   8 02:41:58 -5750.758339  -2.18  -2.24
iter:   9 02:43:12 -5750.571956c -3.32  -2.17
iter:  10 02:44:25 -5749.752781  -2.68  -2.20
iter:  11 02:45:40 -5749.199984  -2.78  -2.27
iter:  12 02:47:11 -5749.235457  -3.50  -2.57
iter:  13 02:48:28 -5748.936139c -3.53  -2.45
iter:  14 02:49:42 -5748.915106c -3.83  -2.73
iter:  15 02:50:55 -5749.011906c -3.36  -2.88
iter:  16 02:52:09 -5748.947539c -3.97  -2.67
iter:  17 02:53:23 -5748.888220c -3.71  -2.77
iter:  18 02:54:37 -5748.887501c -4.48  -3.15
iter:  19 02:55:50 -5748.877682c -4.22  -3.06
iter:  20 02:57:01 -5748.875000c -5.09  -3.37
iter:  21 02:58:15 -5748.871802c -5.18  -3.63
iter:  22 02:59:29 -5748.871465c -5.70  -3.86
iter:  23 03:00:42 -5748.871511c -5.99  -3.95
iter:  24 03:01:55 -5748.871673c -5.90  -4.02c
iter:  25 03:03:08 -5748.871602c -6.74  -4.15c
iter:  26 03:04:21 -5748.871344c -5.70  -4.12c
iter:  27 03:05:34 -5748.871336c -6.68  -4.24c
iter:  28 03:06:47 -5748.871325c -7.30  -4.48c
iter:  29 03:08:01 -5748.871332c -7.54c -4.63c

Converged after 29 iterations.

Dipole moment: (-77.053629, -0.581570, -0.003162) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +575.473632
Potential:     -629.443037
External:        +0.000000
XC:            -5693.442572
Entropy (-ST):   -0.651949
Local:           -1.133380
--------------------------
Free energy:   -5749.197306
Extrapolated:  -5748.871332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.94568    0.67640
  0   423      1.00608    0.43670
  0   424      1.03002    0.36050
  0   425      1.06390    0.27092

  1   422      0.32546    1.99211
  1   423      0.56133    1.91955
  1   424      0.62700    1.85044
  1   425      0.65053    1.81444


Fermi level: 0.87855

No gap

Forces in eV/Ang:
  0 Cu    0.19696    0.06432    0.37874
  1 Cu   -0.17945    0.00065    0.09461
  2 Cu    0.10640   -0.00196   -0.04855
  3 Cu   -0.19418   -0.06673    0.36968
  4 Cu    0.00752    0.04562   -0.11394
  5 Cu   -0.00117    0.00354   -0.06150
  6 Cu   -0.00880   -0.00014   -0.12559
  7 Cu   -0.00612   -0.04611   -0.11169
  8 Cu   -0.00533   -0.02029   -0.02680
  9 Cu    0.00501   -0.00043   -0.04338
 10 Cu    0.00096    0.00655   -0.02788
 11 Cu    0.00412    0.01917   -0.01971
 12 Cu    0.00077   -0.00661    0.02879
 13 Cu    0.00486   -0.01960    0.01936
 14 Cu    0.00271    0.00048   -0.00896
 15 Cu   -0.00423    0.00648    0.01832
 16 Cu    0.00805    0.00359    0.10997
 17 Cu   -0.00212    0.00080    0.16648
 18 Cu    0.00442   -0.04775    0.11939
 19 Cu    0.00278   -0.00359    0.06065
 20 Cu    0.10508    0.00223    0.05261
 21 Cu   -0.19030    0.06793   -0.37325
 22 Cu   -0.00496    0.00464   -0.29382
 23 Cu    0.08684   -0.00653    0.14288
 24 Cu    0.19391   -0.06668    0.36958
 25 Cu    0.17972    0.00065    0.09465
 26 Cu   -0.08279    0.00627   -0.14228
 27 Cu   -0.19723    0.06434    0.37890
 28 Cu    0.00640   -0.04612   -0.11175
 29 Cu   -0.01045   -0.00358   -0.10804
 30 Cu    0.00932   -0.00014   -0.12566
 31 Cu   -0.00724    0.04561   -0.11389
 32 Cu   -0.00382    0.01917   -0.01972
 33 Cu   -0.00458   -0.00042   -0.04335
 34 Cu    0.00476   -0.00642   -0.01748
 35 Cu    0.00559   -0.02028   -0.02679
 36 Cu    0.00463    0.00649    0.01836
 37 Cu    0.00632    0.02074    0.02607
 38 Cu   -0.00242    0.00050   -0.00898
 39 Cu   -0.00033   -0.00661    0.02877
 40 Cu   -0.00213   -0.00360    0.06061
 41 Cu    0.00213    0.00075    0.16648
 42 Cu    0.00315    0.04821    0.11720
 43 Cu   -0.00748    0.00359    0.10998
 44 Cu   -0.08622   -0.00655    0.14280
 45 Cu   -0.19364   -0.06565   -0.38226
 46 Cu    0.00395    0.00465   -0.29380
 47 Cu   -0.10478    0.00222    0.05262
 48 Cu    0.08334    0.00627   -0.14233
 49 Cu   -0.00434   -0.00453    0.28819
 50 Cu   -0.00193   -0.00075   -0.16337
 51 Cu    0.01101   -0.00358   -0.10805
 52 Cu   -0.00435   -0.00641   -0.01743
 53 Cu    0.00272   -0.00046    0.01040
 54 Cu    0.00509    0.00040    0.04625
 55 Cu   -0.00607    0.02075    0.02608
 56 Cu   -0.00295    0.04820    0.11715
 57 Cu   -0.00977    0.00017    0.11989
 58 Cu   -0.18186   -0.00069   -0.08742
 59 Cu    0.19321   -0.06563   -0.38209
 60 Cu   -0.10604   -0.00196   -0.04856
 61 Cu    0.00365   -0.00457    0.28818
 62 Cu    0.00201   -0.00075   -0.16338
 63 Cu    0.00181    0.00354   -0.06146
 64 Cu   -0.00055    0.00654   -0.02785
 65 Cu   -0.00243   -0.00048    0.01042
 66 Cu   -0.00465    0.00041    0.04621
 67 Cu   -0.00457   -0.01960    0.01937
 68 Cu   -0.00423   -0.04773    0.11934
 69 Cu    0.01031    0.00017    0.11995
 70 Cu    0.18218   -0.00068   -0.08741
 71 Cu    0.18985    0.06788   -0.37314
 72 Cl    0.13020   -0.00493    0.10966
 73 Cl   -0.26336   -0.00240    0.15400
 74 Cl   -0.13016   -0.00493    0.10975
 75 Cl    0.26344   -0.00239    0.15382
 76 Cl   -0.12928    0.00490   -0.12209
 77 Cl    0.25972    0.00248   -0.17258
 78 Cl   -0.25968    0.00249   -0.17272
 79 Cl    0.12934    0.00489   -0.12205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884862   -0.024122    9.869433    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.593574    1.850196   11.292664    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.190012    1.849735   11.308346    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.285563    0.022286    9.870992    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277809    0.007754   12.561210    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200635    1.849556   13.930965    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588402    1.850343   13.923306    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893169   -0.008498   12.562158    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893139    0.002298   15.220492    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582372    1.850536   16.550693    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.204104    1.852277   16.550918    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278721   -0.002433   15.217725    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278644   -0.001740   17.841887    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204287    1.853004   19.174996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585410    1.850547   19.170418    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896034    0.001796   17.841231    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894074   -0.000525   20.451935    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586762    1.850974   21.811420    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203227    1.842703   21.830971    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275064    0.000939   20.461642    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.264515    0.000735   23.083939    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.210727    1.828682   24.520358    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586279    1.851426   24.483973    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.896806    0.000085   23.082131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.885858    3.723325    9.870971    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.578008    5.551191   11.292656    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200066    5.551434   11.310416    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.286559    3.676916    9.869443    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278522    3.692507   12.562167    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203189    5.552033   13.940610    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.583157    5.551342   13.923306    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893888    3.708758   12.561201    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892808    3.698570   15.217726    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589049    5.551538   16.550702    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200943    5.549667   16.551615    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278392    3.703299   15.220496    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275447    3.702796   17.841233    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203961    5.549128   19.172274    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586052    5.551551   19.170421    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.892832    3.699261   17.841893    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896541    3.701939   20.461640    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584823    5.551979   21.811422    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203925    5.560038   21.830036    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277547    3.700474   20.451944    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.274780    3.701085   23.082149    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.211760    5.575099   24.521813    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584955    5.552443   24.483969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.907038    3.701734   23.083942    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.822519    1.850434   11.310432    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511850   -0.000923    9.908652    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512324   -0.000473   12.580762    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819387    1.851032   13.940619    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821484    1.848667   16.551616    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510941   -0.000049   15.222236    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507874   -0.000033   17.842097    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818513    1.848129   19.172277    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818675    1.859045   21.830044    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.513846    0.000157   20.469449    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.519353    0.000306   23.099425    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.810496    1.874144   24.521814    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.832565    5.550737   11.308365    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510590    3.700077    9.908657    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510361    3.700525   12.580761    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821925    5.550556   13.930974    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818319    5.553277   16.550914    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511590    3.700948   15.222232    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514615    3.700964   17.842088    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818185    5.554002   19.174994    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819376    5.543697   21.830980    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.508772    3.701158   20.469442    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.503221    3.701309   23.099418    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.811527    5.529635   24.520370    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.732803    3.705155   25.928138    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.013615    3.703507   25.940740    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.438313    0.004153   25.928140    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.008513    0.002509   25.940715    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.364531    1.846428    8.464342    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.083519    1.847958    8.451346    ( 0.0000,  0.0000,  0.0000)
  78 Cl     1.087828    5.548959    8.451327    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.657824    5.547426    8.464341    ( 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 03:09:58 -5751.343940  -2.02
iter:   2 03:11:11 -5749.784641  -2.46  -2.13
iter:   3 03:12:24 -5749.272375  -3.50  -2.43
iter:   4 03:13:45 -5749.679378  -3.03  -2.59
iter:   5 03:15:16 -5749.125343  -3.55  -2.45
iter:   6 03:16:42 -5749.088748  -4.02  -2.85
iter:   7 03:18:05 -5749.087999c -3.97  -3.07
iter:   8 03:19:19 -5749.084723c -4.95  -3.29
iter:   9 03:20:33 -5749.079188c -4.53  -3.37
iter:  10 03:21:48 -5749.079433c -5.12  -3.56
iter:  11 03:23:14 -5749.080638c -5.48  -3.60
iter:  12 03:25:02 -5749.077409c -5.40  -3.50
iter:  13 03:26:21 -5749.077550c -5.36  -3.85
iter:  14 03:27:36 -5749.077195c -6.13  -3.88
iter:  15 03:28:49 -5749.077094c -6.45  -4.09c
iter:  16 03:30:02 -5749.077025c -6.93  -4.09c
iter:  17 03:31:15 -5749.077154c -6.00  -4.16c
iter:  18 03:32:28 -5749.076978c -6.62  -4.14c
iter:  19 03:34:03 -5749.076911c -7.46c -4.34c

Converged after 19 iterations.

Dipole moment: (-76.653797, -0.480535, -0.000086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +569.281268
Potential:     -624.630982
External:        +0.000000
XC:            -5692.248710
Entropy (-ST):   -0.657921
Local:           -1.149526
--------------------------
Free energy:   -5749.405872
Extrapolated:  -5749.076911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.83506    0.70158
  0   423      0.89841    0.44573
  0   424      0.92172    0.37019
  0   425      0.96606    0.25448

  1   422      0.22385    1.99183
  1   423      0.44930    1.92477
  1   424      0.52861    1.84097
  1   425      0.55022    1.80632


Fermi level: 0.77350

No gap

Forces in eV/Ang:
  0 Cu    0.04671    0.12312    0.17519
  1 Cu   -0.05924   -0.00014    0.01223
  2 Cu    0.03771   -0.00136   -0.00535
  3 Cu   -0.04674   -0.12254    0.16865
  4 Cu   -0.01445   -0.00234   -0.06802
  5 Cu   -0.00224    0.00193   -0.04843
  6 Cu    0.01107   -0.00027   -0.06329
  7 Cu    0.01467    0.00289   -0.06554
  8 Cu   -0.00200   -0.01208   -0.03900
  9 Cu    0.00461   -0.00040   -0.03133
 10 Cu   -0.00198    0.00243   -0.01264
 11 Cu    0.00430    0.01142   -0.03498
 12 Cu   -0.00206   -0.00253    0.01043
 13 Cu    0.00376   -0.01165    0.03310
 14 Cu   -0.00087    0.00022    0.02123
 15 Cu   -0.00129    0.00258    0.00449
 16 Cu   -0.00941    0.00244    0.07237
 17 Cu   -0.00047   -0.00033    0.09880
 18 Cu   -0.01481    0.00172    0.06862
 19 Cu   -0.00148   -0.00192    0.04657
 20 Cu    0.03880    0.00147    0.00419
 21 Cu   -0.04493    0.12207   -0.16582
 22 Cu   -0.00177    0.00120   -0.08864
 23 Cu    0.02792   -0.00208    0.11239
 24 Cu    0.04597   -0.12252    0.16865
 25 Cu    0.05946   -0.00014    0.01228
 26 Cu   -0.02652    0.00201   -0.11363
 27 Cu   -0.04748    0.12314    0.17519
 28 Cu   -0.01432    0.00289   -0.06555
 29 Cu    0.00853   -0.00245   -0.07353
 30 Cu   -0.01071   -0.00027   -0.06331
 31 Cu    0.01480   -0.00234   -0.06800
 32 Cu   -0.00395    0.01143   -0.03499
 33 Cu   -0.00425   -0.00040   -0.03133
 34 Cu    0.00177   -0.00249   -0.00708
 35 Cu    0.00234   -0.01207   -0.03900
 36 Cu    0.00167    0.00258    0.00452
 37 Cu    0.00186    0.01231    0.03706
 38 Cu    0.00121    0.00022    0.02123
 39 Cu    0.00244   -0.00253    0.01042
 40 Cu    0.00196   -0.00192    0.04656
 41 Cu    0.00069   -0.00032    0.09879
 42 Cu   -0.01467   -0.00229    0.06615
 43 Cu    0.00989    0.00244    0.07235
 44 Cu   -0.02752   -0.00209    0.11234
 45 Cu   -0.04586   -0.12272   -0.17225
 46 Cu    0.00127    0.00131   -0.08862
 47 Cu   -0.03835    0.00147    0.00414
 48 Cu    0.02693    0.00201   -0.11364
 49 Cu   -0.00139   -0.00118    0.08934
 50 Cu   -0.00044    0.00032   -0.09740
 51 Cu   -0.00806   -0.00245   -0.07356
 52 Cu   -0.00139   -0.00249   -0.00706
 53 Cu   -0.00093   -0.00020   -0.02242
 54 Cu    0.00459    0.00038    0.02924
 55 Cu   -0.00154    0.01232    0.03707
 56 Cu    0.01497   -0.00229    0.06613
 57 Cu    0.01171    0.00027    0.06079
 58 Cu   -0.06151    0.00012   -0.01197
 59 Cu    0.04471   -0.12270   -0.17220
 60 Cu   -0.03730   -0.00135   -0.00531
 61 Cu    0.00112   -0.00128    0.08932
 62 Cu    0.00072    0.00031   -0.09739
 63 Cu    0.00271    0.00193   -0.04841
 64 Cu    0.00235    0.00244   -0.01262
 65 Cu    0.00128   -0.00021   -0.02242
 66 Cu   -0.00422    0.00039    0.02924
 67 Cu   -0.00342   -0.01165    0.03312
 68 Cu    0.01512    0.00172    0.06861
 69 Cu   -0.01134    0.00027    0.06081
 70 Cu    0.06185    0.00012   -0.01200
 71 Cu    0.04379    0.12206   -0.16579
 72 Cl    0.14251   -0.00281   -0.05663
 73 Cl   -0.28201   -0.00081   -0.08883
 74 Cl   -0.14251   -0.00281   -0.05665
 75 Cl    0.28204   -0.00081   -0.08891
 76 Cl   -0.14266    0.00280    0.05725
 77 Cl    0.28196    0.00085    0.08799
 78 Cl   -0.28197    0.00085    0.08793
 79 Cl    0.14269    0.00280    0.05722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.901849    0.000344    9.913939    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.574187    1.850215   11.299872    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201928    1.849412   11.306037    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.268659   -0.002199    9.913923    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.275818    0.009932   12.542589    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200088    1.850071   13.920331    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.590002    1.850289   13.906606    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895257   -0.010617   12.544129    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892543   -0.000856   15.212171    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583414    1.850443   16.543610    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203805    1.853058   16.547710    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.279686    0.000554   15.210450    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278320   -0.002540   17.844793    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205206    1.849959   19.181954    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585365    1.850603   19.173797    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895619    0.002591   17.842384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892849    0.000088   20.468971    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586582    1.850972   21.837492    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.201017    1.840314   21.849959    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.274842    0.000423   20.471932    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276540    0.001089   23.086257    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.194307    1.853165   24.477660    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585780    1.851851   24.458851    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.906092   -0.000603   23.108014    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.902622    3.698846    9.913897    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.597449    5.551211   11.299875    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.191214    5.552097   11.284356    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.269431    3.701386    9.913958    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276508    3.690387   12.544132    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204156    5.551418   13.923486    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581647    5.551288   13.906598    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895954    3.710935   12.542585    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891918    3.701557   15.210448    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588091    5.551445   16.543619    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201466    5.548889   16.550094    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279058    3.700146   15.212176    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275948    3.703592   17.842392    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204591    5.552344   19.180245    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586170    5.551609   19.173799    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893243    3.698460   17.844795    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896879    3.701423   20.471925    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585042    5.551975   21.837492    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.201686    5.562364   21.848435    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278882    3.701088   20.468976    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.265594    3.700396   23.108020    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.195070    5.550618   24.477558    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585317    5.552888   24.458850    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895103    3.702087   23.086253    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.831469    1.851096   11.284366    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511445   -0.001339    9.933588    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512157   -0.000469   12.555064    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818529    1.850418   13.923490    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821046    1.847890   16.550102    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510887   -0.000101   15.218741    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508918    0.000055   17.848998    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.817951    1.851347   19.180250    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820976    1.861370   21.848438    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.515497    0.000212   20.485452    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.499479    0.000281   23.092614    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.826975    1.849668   24.477574    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820737    5.550414   11.306062    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510915    3.699642    9.933590    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510579    3.700527   12.555063    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822585    5.551071   13.920344    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818703    5.554058   16.547711    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511719    3.700893   15.218739    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513655    3.701055   17.848986    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.817339    5.550956   19.181956    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.821649    5.541309   21.849963    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.507213    3.701213   20.485453    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.523169    3.701285   23.092600    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.827737    5.554112   24.477682    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.765096    3.704434   25.917672    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.950796    3.703257   25.926935    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.406022    0.003431   25.917675    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.071341    0.002259   25.926888    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.332290    1.847147    8.474253    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.146141    1.848218    8.464022    ( 0.0000,  0.0000,  0.0000)
  78 Cl     1.025206    5.549219    8.463986    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.690072    5.548145    8.474251    ( 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 03:36:15 -5766.454452  -1.52
iter:   2 03:37:27 -5759.916422  -1.33  -1.69
iter:   3 03:38:37 -5750.191423  -2.31  -1.89
iter:   4 03:39:48 -5749.760118  -3.15  -2.40
iter:   5 03:41:05 -5749.417660  -3.64  -2.52
iter:   6 03:42:17 -5749.285937  -3.34  -2.64
iter:   7 03:43:30 -5749.256704c -3.83  -2.81
iter:   8 03:44:41 -5749.251568c -4.66  -3.12
iter:   9 03:45:54 -5749.250984c -4.68  -3.25
iter:  10 03:47:12 -5749.251377c -4.91  -3.36
iter:  11 03:48:34 -5749.256069c -5.02  -3.50
iter:  12 03:49:46 -5749.249103c -5.48  -3.36
iter:  13 03:50:59 -5749.247700c -5.40  -3.63
iter:  14 03:52:10 -5749.248049c -5.10  -3.71
iter:  15 03:53:23 -5749.247282c -5.77  -4.03c
iter:  16 03:54:37 -5749.247241c -6.71  -4.19c
iter:  17 03:55:49 -5749.247185c -6.64  -4.35c
iter:  18 03:57:02 -5749.247190c -6.66  -4.44c
iter:  19 03:58:13 -5749.247198c -7.67c -4.66c

Converged after 19 iterations.

Dipole moment: (-76.077134, -0.372481, -0.000475) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +570.708429
Potential:     -625.886948
External:        +0.000000
XC:            -5692.653066
Entropy (-ST):   -0.663877
Local:           -1.083674
--------------------------
Free energy:   -5749.579137
Extrapolated:  -5749.247198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.78963    0.74615
  0   423      0.86010    0.45458
  0   424      0.88251    0.38069
  0   425      0.94460    0.22436

  1   422      0.20441    1.99039
  1   423      0.40435    1.93114
  1   424      0.50172    1.82746
  1   425      0.51960    1.79711


Fermi level: 0.73773

No gap

Forces in eV/Ang:
  0 Cu   -0.06302    0.13239    0.02410
  1 Cu    0.03309   -0.00052   -0.04572
  2 Cu   -0.00979    0.00052    0.05032
  3 Cu    0.06192   -0.13000    0.02090
  4 Cu   -0.02546   -0.03761    0.04757
  5 Cu    0.00612    0.00052   -0.02619
  6 Cu    0.01574   -0.00011   -0.00091
  7 Cu    0.02461    0.03824    0.04923
  8 Cu    0.00641   -0.00363   -0.04337
  9 Cu    0.00218   -0.00013   -0.01417
 10 Cu   -0.00136   -0.00296   -0.00513
 11 Cu   -0.00299    0.00331   -0.04353
 12 Cu   -0.00140    0.00290    0.00892
 13 Cu   -0.00371   -0.00321    0.04670
 14 Cu   -0.00264    0.00001    0.05391
 15 Cu   -0.00027   -0.00267    0.01237
 16 Cu   -0.01973    0.00073    0.04459
 17 Cu    0.00135   -0.00081   -0.03447
 18 Cu   -0.02340    0.03962   -0.05055
 19 Cu    0.00452   -0.00053    0.03012
 20 Cu   -0.01027   -0.00062   -0.05058
 21 Cu    0.05928    0.12785   -0.02306
 22 Cu    0.00118   -0.00124    0.05516
 23 Cu   -0.02634    0.00351    0.05280
 24 Cu   -0.06181   -0.13001    0.02105
 25 Cu   -0.03284   -0.00052   -0.04552
 26 Cu    0.02456   -0.00339   -0.05176
 27 Cu    0.06313    0.13237    0.02396
 28 Cu   -0.02418    0.03821    0.04928
 29 Cu    0.02144   -0.00071   -0.04199
 30 Cu   -0.01544   -0.00012   -0.00084
 31 Cu    0.02588   -0.03764    0.04753
 32 Cu    0.00344    0.00332   -0.04353
 33 Cu   -0.00186   -0.00014   -0.01422
 34 Cu    0.00051    0.00274   -0.00753
 35 Cu   -0.00594   -0.00362   -0.04337
 36 Cu    0.00064   -0.00268    0.01237
 37 Cu   -0.00684    0.00350    0.04651
 38 Cu    0.00307    0.00000    0.05391
 39 Cu    0.00175    0.00289    0.00890
 40 Cu   -0.00430   -0.00053    0.03014
 41 Cu   -0.00060   -0.00079   -0.03447
 42 Cu   -0.02197   -0.04022   -0.05254
 43 Cu    0.01992    0.00072    0.04455
 44 Cu    0.02596    0.00351    0.05298
 45 Cu    0.06063   -0.13018   -0.02595
 46 Cu   -0.00160   -0.00122    0.05515
 47 Cu    0.01033   -0.00061   -0.05064
 48 Cu   -0.02478   -0.00339   -0.05161
 49 Cu    0.00116    0.00124   -0.05853
 50 Cu    0.00123    0.00080    0.03351
 51 Cu   -0.02126   -0.00071   -0.04202
 52 Cu   -0.00014    0.00273   -0.00754
 53 Cu   -0.00245   -0.00002   -0.05147
 54 Cu    0.00234    0.00014    0.01730
 55 Cu    0.00730    0.00350    0.04652
 56 Cu    0.02244   -0.04025   -0.05250
 57 Cu    0.01582    0.00011    0.00613
 58 Cu    0.03457    0.00050    0.04302
 59 Cu   -0.06078   -0.13017   -0.02607
 60 Cu    0.00987    0.00051    0.05034
 61 Cu   -0.00138    0.00123   -0.05852
 62 Cu   -0.00047    0.00078    0.03351
 63 Cu   -0.00591    0.00052   -0.02620
 64 Cu    0.00171   -0.00295   -0.00511
 65 Cu    0.00290   -0.00003   -0.05148
 66 Cu   -0.00202    0.00015    0.01733
 67 Cu    0.00415   -0.00321    0.04671
 68 Cu    0.02386    0.03965   -0.05052
 69 Cu   -0.01555    0.00012    0.00607
 70 Cu   -0.03443    0.00049    0.04284
 71 Cu   -0.05941    0.12784   -0.02320
 72 Cl    0.09536   -0.00131   -0.07520
 73 Cl   -0.23583   -0.00054   -0.13994
 74 Cl   -0.09539   -0.00131   -0.07517
 75 Cl    0.23577   -0.00055   -0.13985
 76 Cl   -0.09682    0.00135    0.07020
 77 Cl    0.23569    0.00055    0.13691
 78 Cl   -0.23573    0.00054    0.13696
 79 Cl    0.09679    0.00135    0.07024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.908035    0.036855    9.950152    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.560912    1.850191   11.301285    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.211570    1.849263   11.312570    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.262391   -0.038452    9.948416    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.271320    0.007665   12.533781    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200609    1.850589   13.909279    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593097    1.850239   13.893031    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.899715   -0.008266   12.536077    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893075   -0.004076   15.199325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584512    1.850353   16.536590    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203483    1.853335   16.544564    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.279882    0.003587   15.198426    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277970   -0.002836   17.848535    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205319    1.846895   19.194383    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584996    1.850645   19.184071    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895193    0.002903   17.844977    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889445    0.000702   20.488297    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586621    1.850904   21.853802    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196591    1.842708   21.858715    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275447   -0.000101   20.483464    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.286062    0.001248   23.079913    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.187989    1.889159   24.442589    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585580    1.852060   24.449485    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.910824   -0.000688   23.135020    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.908843    3.662598    9.948408    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.610807    5.551188   11.301329    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.186586    5.552178   11.257483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.263197    3.737899    9.950160    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.272172    3.692733   12.536084    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.207621    5.550806   13.904680    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.578671    5.551237   13.893026    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900571    3.708662   12.533774    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891847    3.704591   15.198422    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587106    5.551352   16.536595    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202005    5.548598   16.548243    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278648    3.696929   15.199332    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276496    3.703903   17.844989    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204070    5.555592   19.193454    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586658    5.551653   19.184072    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893713    3.698163   17.848532    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896398    3.700898   20.483454    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585145    5.551908   21.853802    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.197433    5.559888   21.856384    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.282397    3.701702   20.488295    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.260879    3.700310   23.135047    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.188777    5.514360   24.440824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585332    5.553111   24.449485    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.885645    3.702247   23.079898    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.836135    1.851176   11.257514    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511312   -0.001539    9.941967    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512193   -0.000399   12.538889    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815174    1.849806   13.904676    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820626    1.847598   16.548255    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510547   -0.000143   15.208925    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510050    0.000145   17.856662    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818590    1.854596   19.193463    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.825344    1.858887   21.856389    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.518561    0.000264   20.499307    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.486142    0.000297   23.091300    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.833142    1.813417   24.440833    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.811164    5.550264   11.312598    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510938    3.699429    9.941968    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510696    3.700593   12.538888    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822186    5.551591   13.909294    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819142    5.554336   16.544571    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512181    3.700847   15.208924    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512639    3.701147   17.856654    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.817348    5.547892   19.194389    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826189    5.543711   21.858721    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504266    3.701266   20.499306    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.536579    3.701300   23.091254    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.833930    5.590096   24.442598    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.804669    3.703644   25.895328    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.867310    3.702942   25.894717    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.366447    0.002641   25.895343    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.154827    0.001945   25.894665    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.292603    1.847944    8.494784    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.229310    1.848539    8.494140    ( 0.0000,  0.0000,  0.0000)
  78 Cl     0.942034    5.549540    8.494096    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.729759    5.548941    8.494792    ( 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 04:00:10 -5765.302606  -1.56
iter:   2 04:01:22 -5759.173405  -1.36  -1.71
iter:   3 04:02:35 -5750.485515  -2.30  -1.90
iter:   4 04:03:48 -5749.745713  -3.14  -2.35
iter:   5 04:05:14 -5749.470519  -3.80  -2.56
iter:   6 04:06:49 -5749.380646c -3.44  -2.67
iter:   7 04:08:02 -5749.356194c -3.87  -2.86
iter:   8 04:09:16 -5749.351123c -4.82  -3.18
iter:   9 04:10:30 -5749.350369c -4.69  -3.30
iter:  10 04:11:45 -5749.350463c -5.01  -3.38
iter:  11 04:13:25 -5749.353997c -4.99  -3.53
iter:  12 04:14:38 -5749.349056c -5.68  -3.41
iter:  13 04:15:51 -5749.347706c -5.45  -3.59
iter:  14 04:17:03 -5749.347588c -5.63  -3.77
iter:  15 04:18:15 -5749.347407c -6.04  -4.07c
iter:  16 04:19:27 -5749.347372c -6.83  -4.24c
iter:  17 04:20:39 -5749.347346c -7.06  -4.44c
iter:  18 04:21:52 -5749.347342c -7.20  -4.54c
iter:  19 04:23:05 -5749.347328c -8.02c -4.56c

Converged after 19 iterations.

Dipole moment: (-75.959773, -0.291098, 0.004692) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +576.284797
Potential:     -630.358740
External:        +0.000000
XC:            -5693.906591
Entropy (-ST):   -0.669653
Local:           -1.031967
--------------------------
Free energy:   -5749.682154
Extrapolated:  -5749.347328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.79679    0.77342
  0   423      0.86738    0.47478
  0   424      0.89465    0.38317
  0   425      0.96990    0.20090

  1   422      0.23908    1.98807
  1   423      0.40776    1.93720
  1   424      0.51881    1.82081
  1   425      0.53583    1.79104


Fermi level: 0.75067

No gap

Forces in eV/Ang:
  0 Cu   -0.09026    0.06264   -0.03710
  1 Cu    0.02905   -0.00003   -0.02998
  2 Cu   -0.00394    0.00197    0.07890
  3 Cu    0.08867   -0.06097   -0.03644
  4 Cu   -0.00814   -0.02385    0.11495
  5 Cu    0.00982   -0.00036    0.02220
  6 Cu    0.00125    0.00009    0.04392
  7 Cu    0.00801    0.02348    0.11516
  8 Cu    0.00944    0.00174   -0.00894
  9 Cu    0.00043    0.00013    0.00621
 10 Cu    0.00048   -0.00505    0.00004
 11 Cu   -0.00825   -0.00164   -0.01224
 12 Cu    0.00082    0.00502   -0.00291
 13 Cu   -0.00866    0.00171    0.01158
 14 Cu   -0.00062   -0.00017    0.02816
 15 Cu   -0.00091   -0.00477    0.00788
 16 Cu   -0.00941   -0.00076    0.00112
 17 Cu    0.00082   -0.00009   -0.10180
 18 Cu   -0.00669    0.02502   -0.11754
 19 Cu    0.00746    0.00040   -0.02255
 20 Cu   -0.00281   -0.00211   -0.07993
 21 Cu    0.08502    0.05859    0.03799
 22 Cu    0.00218   -0.00251    0.11390
 23 Cu   -0.02864    0.00504   -0.00023
 24 Cu   -0.08878   -0.06093   -0.03649
 25 Cu   -0.02907   -0.00002   -0.02997
 26 Cu    0.02717   -0.00491   -0.00013
 27 Cu    0.09013    0.06271   -0.03707
 28 Cu   -0.00762    0.02340    0.11513
 29 Cu    0.01082    0.00074   -0.00303
 30 Cu   -0.00087    0.00009    0.04410
 31 Cu    0.00851   -0.02392    0.11501
 32 Cu    0.00881   -0.00165   -0.01222
 33 Cu   -0.00008    0.00013    0.00618
 34 Cu    0.00093    0.00480   -0.01134
 35 Cu   -0.00884    0.00172   -0.00894
 36 Cu    0.00126   -0.00477    0.00785
 37 Cu   -0.00915   -0.00180    0.00855
 38 Cu    0.00114   -0.00018    0.02818
 39 Cu   -0.00048    0.00502   -0.00292
 40 Cu   -0.00735    0.00040   -0.02255
 41 Cu   -0.00031   -0.00014   -0.10179
 42 Cu   -0.00613   -0.02455   -0.11763
 43 Cu    0.00955   -0.00076    0.00121
 44 Cu    0.02826    0.00504   -0.00046
 45 Cu    0.08672   -0.06030    0.03864
 46 Cu   -0.00219   -0.00245    0.11390
 47 Cu    0.00245   -0.00210   -0.07999
 48 Cu   -0.02730   -0.00491   -0.00037
 49 Cu    0.00198    0.00246   -0.11191
 50 Cu    0.00076    0.00009    0.10071
 51 Cu   -0.01064    0.00073   -0.00293
 52 Cu   -0.00058    0.00480   -0.01136
 53 Cu   -0.00071    0.00016   -0.02977
 54 Cu    0.00042   -0.00012   -0.01016
 55 Cu    0.00973   -0.00182    0.00854
 56 Cu    0.00657   -0.02464   -0.11767
 57 Cu    0.00233   -0.00011   -0.04191
 58 Cu    0.02890    0.00004    0.02579
 59 Cu   -0.08696   -0.06022    0.03861
 60 Cu    0.00379    0.00197    0.07887
 61 Cu   -0.00186    0.00242   -0.11191
 62 Cu   -0.00028    0.00013    0.10070
 63 Cu   -0.00968   -0.00036    0.02218
 64 Cu   -0.00013   -0.00505    0.00003
 65 Cu    0.00123    0.00018   -0.02978
 66 Cu   -0.00007   -0.00013   -0.01013
 67 Cu    0.00922    0.00172    0.01156
 68 Cu    0.00712    0.02510   -0.11760
 69 Cu   -0.00200   -0.00011   -0.04208
 70 Cu   -0.02926    0.00003    0.02583
 71 Cu   -0.08522    0.05854    0.03799
 72 Cl    0.03054   -0.00074   -0.00540
 73 Cl   -0.14444   -0.00056    0.00727
 74 Cl   -0.03051   -0.00074   -0.00556
 75 Cl    0.14441   -0.00058    0.00750
 76 Cl   -0.03025    0.00079    0.01331
 77 Cl    0.14656    0.00055    0.00790
 78 Cl   -0.14652    0.00054    0.00805
 79 Cl    0.03026    0.00079    0.01321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.902220    0.055067    9.960642    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.557109    1.850202   11.300226    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.215871    1.849426   11.323275    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.268020   -0.056448    9.958368    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.269453    0.005351   12.542425    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201825    1.850752   13.908386    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593897    1.850233   13.892606    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.901587   -0.005992   12.545009    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894229   -0.005128   15.194446    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584957    1.850335   16.534893    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203466    1.852947   16.543384    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.279045    0.004584   15.193500    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277986   -0.002459   17.849442    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204426    1.845889   19.199261    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584876    1.850643   19.189777    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894896    0.002555   17.846598    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887637    0.000846   20.495058    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586681    1.850900   21.849616    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.194846    1.845136   21.849856    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276475   -0.000260   20.484347    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.290474    0.001077   23.069178    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.193248    1.906832   24.432672    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585714    1.851891   24.457202    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.910509   -0.000242   23.144641    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.903175    3.644611    9.958355    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.614634    5.551200   11.300280    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.186842    5.551742   11.247829    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.268970    3.756123    9.960655    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.270383    3.694997   12.545011    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209557    5.550660   13.897790    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.577959    5.551230   13.892622    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902519    3.706338   12.542426    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892791    3.705586   15.193498    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586742    5.551334   16.534895    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202345    5.548956   16.546291    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277603    3.695875   15.194454    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276875    3.703555   17.846608    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202979    5.556656   19.198302    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586878    5.551649   19.189779    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893777    3.698540   17.849436    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895431    3.700738   20.484336    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585179    5.551897   21.849617    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.195771    5.557512   21.847245    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.284264    3.701845   20.495066    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.261171    3.700755   23.144641    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.194202    5.496459   24.430378    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585134    5.552954   24.457201    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.881213    3.702077   23.069152    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.835890    1.850740   11.247831    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511451   -0.001373    9.934213    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512249   -0.000395   12.543042    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.813302    1.849659   13.897797    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820368    1.847957   16.546301    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510419   -0.000141   15.203109    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510501    0.000163   17.858001    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819789    1.855658   19.198311    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.827093    1.856499   21.847244    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.519482    0.000268   20.499873    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.482224    0.000285   23.091996    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.827638    1.795529   24.430386    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.806872    5.550426   11.323300    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510774    3.699586    9.934214    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510734    3.700603   12.543040    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821032    5.551754   13.908401    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819239    5.553948   16.543393    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512410    3.700851   15.203106    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512269    3.701164   17.857996    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818346    5.546888   19.199266    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.828020    5.546150   21.849853    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.503428    3.701270   20.499852    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.540476    3.701287   23.091948    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.828595    5.607758   24.432680    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.821846    3.703254   25.888320    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.822354    3.702753   25.887967    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.349275    0.002251   25.888317    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.199782    0.001755   25.887937    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.275481    1.848341    8.502216    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.274400    1.848730    8.502025    ( 0.0000,  0.0000,  0.0000)
  78 Cl     0.896950    5.549730    8.501994    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.746884    5.549338    8.502214    ( 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 04:25:07 -5749.585391  -2.71
iter:   2 04:26:21 -5749.451680  -3.50  -2.66
iter:   3 04:27:44 -5749.418778c -4.25  -2.87
iter:   4 04:28:57 -5749.451157c -4.13  -2.93
iter:   5 04:30:10 -5749.396498c -4.07  -2.89
iter:   6 04:31:28 -5749.388674c -4.64  -3.34
iter:   7 04:32:41 -5749.388503c -5.47  -3.60
iter:   8 04:33:53 -5749.388382c -5.18  -3.67
iter:   9 04:35:07 -5749.388545c -6.04  -3.93
iter:  10 04:36:19 -5749.388352c -5.39  -4.01c
iter:  11 04:37:33 -5749.387938c -6.37  -3.91
iter:  12 04:39:16 -5749.387877c -6.34  -4.12c
iter:  13 04:40:29 -5749.387826c -7.41c -4.31c

Converged after 13 iterations.

Dipole moment: (-76.384883, -0.263658, 0.003305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +577.384871
Potential:     -631.156177
External:        +0.000000
XC:            -5694.291189
Entropy (-ST):   -0.672451
Local:           -0.989106
--------------------------
Free energy:   -5749.724052
Extrapolated:  -5749.387826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.80924    0.76794
  0   423      0.87326    0.49465
  0   424      0.90692    0.38015
  0   425      0.98102    0.20121

  1   422      0.25822    1.98710
  1   423      0.41500    1.93962
  1   424      0.52776    1.82460
  1   425      0.54647    1.79227


Fermi level: 0.76197

No gap

Forces in eV/Ang:
  0 Cu   -0.04585    0.00959   -0.00971
  1 Cu   -0.00189    0.00023    0.02323
  2 Cu    0.00426    0.00124    0.05734
  3 Cu    0.04561   -0.00888   -0.00838
  4 Cu    0.00574   -0.00276    0.07205
  5 Cu    0.00295   -0.00077    0.04739
  6 Cu   -0.00376    0.00006    0.05082
  7 Cu   -0.00476    0.00227    0.07052
  8 Cu    0.00426    0.00291    0.02144
  9 Cu    0.00044    0.00016    0.01648
 10 Cu    0.00078   -0.00344    0.00503
 11 Cu   -0.00528   -0.00258    0.01799
 12 Cu    0.00093    0.00352   -0.00583
 13 Cu   -0.00499    0.00248   -0.01907
 14 Cu    0.00128   -0.00017   -0.00275
 15 Cu   -0.00118   -0.00338    0.00772
 16 Cu    0.00163   -0.00107   -0.02262
 17 Cu   -0.00035    0.00027   -0.05906
 18 Cu    0.00600    0.00314   -0.07327
 19 Cu    0.00213    0.00080   -0.04870
 20 Cu    0.00367   -0.00129   -0.06016
 21 Cu    0.04580    0.00909    0.01089
 22 Cu    0.00078   -0.00162    0.06683
 23 Cu   -0.01169    0.00221   -0.02297
 24 Cu   -0.04583   -0.00894   -0.00832
 25 Cu    0.00184    0.00023    0.02320
 26 Cu    0.01079   -0.00217    0.02067
 27 Cu    0.04564    0.00955   -0.00978
 28 Cu    0.00505    0.00226    0.07056
 29 Cu   -0.00063    0.00106    0.02068
 30 Cu    0.00405    0.00007    0.05088
 31 Cu   -0.00545   -0.00276    0.07202
 32 Cu    0.00579   -0.00260    0.01801
 33 Cu   -0.00009    0.00017    0.01650
 34 Cu    0.00136    0.00330   -0.00893
 35 Cu   -0.00374    0.00288    0.02142
 36 Cu    0.00152   -0.00338    0.00771
 37 Cu   -0.00342   -0.00279   -0.02244
 38 Cu   -0.00080   -0.00020   -0.00274
 39 Cu   -0.00059    0.00352   -0.00582
 40 Cu   -0.00190    0.00081   -0.04871
 41 Cu    0.00062    0.00037   -0.05906
 42 Cu    0.00532   -0.00263   -0.07163
 43 Cu   -0.00136   -0.00107   -0.02257
 44 Cu    0.01144    0.00221   -0.02309
 45 Cu    0.04595   -0.00973    0.01228
 46 Cu   -0.00079   -0.00162    0.06683
 47 Cu   -0.00402   -0.00129   -0.06033
 48 Cu   -0.01084   -0.00217    0.02055
 49 Cu    0.00068    0.00160   -0.06517
 50 Cu   -0.00037   -0.00029    0.05732
 51 Cu    0.00093    0.00106    0.02073
 52 Cu   -0.00102    0.00330   -0.00895
 53 Cu    0.00125    0.00017    0.00135
 54 Cu    0.00045   -0.00015   -0.01765
 55 Cu    0.00393   -0.00282   -0.02246
 56 Cu   -0.00504   -0.00263   -0.07157
 57 Cu   -0.00365   -0.00007   -0.05132
 58 Cu   -0.00056   -0.00022   -0.02562
 59 Cu   -0.04626   -0.00977    0.01217
 60 Cu   -0.00439    0.00124    0.05746
 61 Cu   -0.00061    0.00161   -0.06517
 62 Cu    0.00065   -0.00036    0.05732
 63 Cu   -0.00268   -0.00077    0.04737
 64 Cu   -0.00043   -0.00344    0.00501
 65 Cu   -0.00076    0.00020    0.00134
 66 Cu   -0.00009   -0.00016   -0.01766
 67 Cu    0.00549    0.00250   -0.01910
 68 Cu   -0.00572    0.00313   -0.07323
 69 Cu    0.00392   -0.00008   -0.05135
 70 Cu    0.00022   -0.00021   -0.02556
 71 Cu   -0.04612    0.00915    0.01079
 72 Cl   -0.00436   -0.00136    0.04707
 73 Cl   -0.09505   -0.00042    0.12019
 74 Cl    0.00433   -0.00135    0.04700
 75 Cl    0.09495   -0.00043    0.12033
 76 Cl    0.00469    0.00136   -0.03972
 77 Cl    0.09500    0.00042   -0.11355
 78 Cl   -0.09508    0.00042   -0.11345
 79 Cl   -0.00472    0.00137   -0.03973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892063    0.070476    9.970161    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.553897    1.850234   11.303209    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.219589    1.849700   11.338828    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.278044   -0.071584    9.967644    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.268790    0.003085   12.558833    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203059    1.850757   13.914278    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.594040    1.850234   13.899383    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.902413   -0.003809   12.561367    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895609   -0.005486   15.194157    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585386    1.850344   16.535780    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203543    1.852165   16.543130    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277737    0.004948   15.192689    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278103   -0.001672   17.849447    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203118    1.845499   19.199887    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584989    1.850619   19.193457    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894497    0.001811   17.849245    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886523    0.000798   20.497287    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586660    1.850924   21.838724    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.194309    1.847542   21.833112    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277472   -0.000257   20.478263    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.294157    0.000792   23.053129    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203110    1.921789   24.423843    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585876    1.851547   24.469667    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.908618    0.000369   23.149049    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.893082    3.629470    9.967640    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.617858    5.551233   11.303269    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.188559    5.551142   11.243019    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.279057    3.771531    9.970161    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.269663    3.697171   12.561374    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.210911    5.550704   13.895201    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.577924    5.551232   13.899421    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.903286    3.704066   12.558832    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894253    3.705946   15.192690    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586427    5.551345   16.535782    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202809    5.549693   16.543308    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276381    3.695511   15.194162    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277387    3.702812   17.849253    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201767    5.557043   19.198425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586910    5.551619   19.193462    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893773    3.699328   17.849441    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894518    3.700742   20.478251    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585311    5.551934   21.838726    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.195183    5.555198   21.830567    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.285466    3.701797   20.497306    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.263010    3.701367   23.149016    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.204156    5.481234   24.421331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584917    5.552620   24.469665    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.877469    3.701793   23.053069    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.834173    1.850139   11.242990    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511607   -0.001033    9.921944    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512222   -0.000421   12.553644    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.812044    1.849703   13.895221    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820017    1.848694   16.543316    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510526   -0.000117   15.199163    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510937    0.000156   17.856757    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.821157    1.856039   19.198431    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.827786    1.854178   21.830572    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.519714    0.000264   20.493114    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.479153    0.000253   23.088409    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.817566    1.780304   24.421318    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.803144    5.550699   11.338874    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510607    3.699920    9.921945    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510874    3.700567   12.553642    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819888    5.551757   13.914290    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819276    5.553166   16.543138    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512452    3.700879   15.199157    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511948    3.701155   17.856753    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819807    5.546503   19.199887    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.828661    5.548562   21.833112    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.503296    3.701266   20.493077    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.543488    3.701255   23.088366    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.818619    5.622720   24.423832    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.833922    3.702737   25.892638    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.774085    3.702550   25.903297    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.337198    0.001736   25.892614    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.248033    0.001550   25.903303    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.263458    1.848861    8.499237    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.322715    1.848935    8.488283    ( 0.0000,  0.0000,  0.0000)
  78 Cl     0.848623    5.549934    8.488276    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.758905    5.549860    8.499228    ( 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 04:42:25 -5751.494012  -2.28
iter:   2 04:43:37 -5749.817932  -2.43  -2.18
iter:   3 04:44:49 -5749.457579  -3.72  -2.61
iter:   4 04:46:00 -5749.442373c -3.81  -2.90
iter:   5 04:47:12 -5749.444899c -4.43  -3.08
iter:   6 04:48:24 -5749.426167c -4.87  -3.12
iter:   7 04:49:36 -5749.422439c -4.86  -3.40
iter:   8 04:50:49 -5749.422934c -5.00  -3.60
iter:   9 04:52:01 -5749.422349c -5.86  -3.84
iter:  10 04:53:14 -5749.422511c -6.28  -3.91
iter:  11 04:54:26 -5749.422161c -5.36  -4.02c
iter:  12 04:55:56 -5749.421986c -6.12  -3.99
iter:  13 04:57:22 -5749.422033c -6.50  -4.19c
iter:  14 04:59:03 -5749.421738c -6.16  -4.36c
iter:  15 05:00:17 -5749.421744c -7.49c -4.47c

Converged after 15 iterations.

Dipole moment: (-77.139124, -0.231712, -0.000712) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +576.595200
Potential:     -630.572058
External:        +0.000000
XC:            -5694.091961
Entropy (-ST):   -0.675275
Local:           -1.015287
--------------------------
Free energy:   -5749.759381
Extrapolated:  -5749.421744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.79585    0.75840
  0   423      0.85183    0.51742
  0   424      0.89436    0.37145
  0   425      0.96005    0.21151

  1   422      0.24820    1.98640
  1   423      0.39739    1.94090
  1   424      0.50839    1.83084
  1   425      0.52830    1.79735


Fermi level: 0.74656

No gap

Forces in eV/Ang:
  0 Cu    0.00411   -0.01511   -0.00149
  1 Cu   -0.03629    0.00029    0.06514
  2 Cu    0.00565    0.00033    0.01308
  3 Cu   -0.00264    0.01470    0.00005
  4 Cu    0.01628    0.01802   -0.00672
  5 Cu   -0.00310   -0.00105    0.05488
  6 Cu   -0.00851    0.00001    0.04440
  7 Cu   -0.01522   -0.01814   -0.00844
  8 Cu   -0.00375   -0.00070    0.05541
  9 Cu   -0.00031    0.00012    0.03018
 10 Cu    0.00036   -0.00144    0.01890
 11 Cu    0.00148    0.00105    0.05296
 12 Cu    0.00017    0.00147   -0.01754
 13 Cu    0.00212   -0.00103   -0.05333
 14 Cu    0.00236   -0.00004   -0.04014
 15 Cu    0.00042   -0.00161   -0.00493
 16 Cu    0.01165   -0.00101   -0.03509
 17 Cu   -0.00087    0.00031    0.01129
 18 Cu    0.01551   -0.01868    0.00674
 19 Cu   -0.00188    0.00106   -0.05633
 20 Cu    0.00452   -0.00025   -0.01215
 21 Cu   -0.00117   -0.01338    0.00166
 22 Cu   -0.00071   -0.00010    0.02326
 23 Cu    0.01337   -0.00105   -0.02084
 24 Cu    0.00268    0.01478    0.00004
 25 Cu    0.03616    0.00027    0.06503
 26 Cu   -0.01317    0.00097    0.02019
 27 Cu   -0.00403   -0.01502   -0.00145
 28 Cu    0.01528   -0.01807   -0.00835
 29 Cu   -0.01128    0.00100    0.03460
 30 Cu    0.00880    0.00002    0.04432
 31 Cu   -0.01619    0.01808   -0.00683
 32 Cu   -0.00110    0.00104    0.05295
 33 Cu    0.00071    0.00013    0.03021
 34 Cu    0.00018    0.00157    0.00650
 35 Cu    0.00412   -0.00071    0.05541
 36 Cu   -0.00004   -0.00161   -0.00494
 37 Cu    0.00470    0.00069   -0.05587
 38 Cu   -0.00194   -0.00005   -0.04014
 39 Cu    0.00025    0.00148   -0.01751
 40 Cu    0.00231    0.00106   -0.05638
 41 Cu    0.00081    0.00052    0.01128
 42 Cu    0.01448    0.01872    0.00844
 43 Cu   -0.01124   -0.00101   -0.03509
 44 Cu   -0.01339   -0.00104   -0.02077
 45 Cu   -0.00260    0.01373    0.00313
 46 Cu    0.00053   -0.00019    0.02326
 47 Cu   -0.00471   -0.00026   -0.01232
 48 Cu    0.01325    0.00099    0.02027
 49 Cu   -0.00061    0.00012   -0.02174
 50 Cu   -0.00077   -0.00033   -0.01318
 51 Cu    0.01172    0.00100    0.03460
 52 Cu    0.00020    0.00157    0.00649
 53 Cu    0.00242    0.00003    0.04035
 54 Cu   -0.00033   -0.00012   -0.02849
 55 Cu   -0.00434    0.00068   -0.05586
 56 Cu   -0.01453    0.01880    0.00854
 57 Cu   -0.00970   -0.00001   -0.04664
 58 Cu   -0.03517   -0.00027   -0.06277
 59 Cu    0.00258    0.01379    0.00319
 60 Cu   -0.00568    0.00033    0.01325
 61 Cu    0.00055    0.00019   -0.02175
 62 Cu    0.00082   -0.00050   -0.01318
 63 Cu    0.00356   -0.00105    0.05491
 64 Cu    0.00005   -0.00144    0.01887
 65 Cu   -0.00198    0.00004    0.04035
 66 Cu    0.00073   -0.00013   -0.02851
 67 Cu   -0.00175   -0.00102   -0.05332
 68 Cu   -0.01554   -0.01877    0.00685
 69 Cu    0.00999   -0.00001   -0.04654
 70 Cu    0.03488   -0.00026   -0.06264
 71 Cu    0.00109   -0.01344    0.00170
 72 Cl   -0.02058   -0.00190    0.00061
 73 Cl   -0.08156   -0.00034    0.08167
 74 Cl    0.02051   -0.00189    0.00070
 75 Cl    0.08145   -0.00034    0.08169
 76 Cl    0.02004    0.00186   -0.00173
 77 Cl    0.08136    0.00034   -0.08458
 78 Cl   -0.08144    0.00034   -0.08456
 79 Cl   -0.02012    0.00187   -0.00161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884269    0.085772    9.980034    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.544864    1.850297   11.314583    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.224279    1.849967   11.354324    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.285916   -0.086680    9.977358    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.269980    0.003421   12.570271    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203756    1.850666   13.925625    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593302    1.850231   13.909912    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.901478   -0.004217   12.572645    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896272   -0.006309   15.200407    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585794    1.850357   16.540239    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203609    1.851328   16.545518    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276922    0.005804   15.198250    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278173   -0.000832   17.847075    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202375    1.844629   19.194174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585351    1.850599   19.191921    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894223    0.000987   17.850661    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886819    0.000685   20.496234    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586545    1.850977   21.833067    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.195514    1.847241   21.821373    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278149   -0.000161   20.466611    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.298684    0.000527   23.037489    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.210966    1.936851   24.414655    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585912    1.851266   24.483895    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.909448    0.000739   23.152947    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.885162    3.614389    9.977357    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.626892    5.551293   11.314633    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187626    5.550770   11.238785    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.286808    3.786845    9.980036    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.270706    3.696766   12.572667    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.210873    5.550814   13.895952    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.578807    5.551231   13.909957    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902208    3.704406   12.570254    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895263    3.706797   15.198253    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586185    5.551360   16.540244    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203238    5.550513   16.541882    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.275915    3.694683   15.200411    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277824    3.701988   17.850665    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201370    5.557885   19.192025    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586742    5.551595   19.191927    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893871    3.700169   17.847073    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893987    3.700839   20.466590    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585523    5.552025   21.833069    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.196242    5.555566   21.818995    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.285312    3.701683   20.496263    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.262134    3.701739   23.152898    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.211910    5.465963   24.411991    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584790    5.552335   24.483893    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.872872    3.701527   23.037376    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.835123    1.849770   11.238742    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511658   -0.000751    9.908020    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512116   -0.000477   12.558812    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.812235    1.849812   13.895984    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819750    1.849514   16.541887    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510892   -0.000099   15.200568    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511350    0.000144   17.852268    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.821747    1.856875   19.192031    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826816    1.854551   21.819017    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.518882    0.000265   20.482337    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.470345    0.000192   23.076914    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.809706    1.765047   24.411973    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.798451    5.550966   11.354408    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510526    3.700206    9.908020    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511097    3.700479   12.558811    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819345    5.551666   13.925639    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819376    5.552328   16.545521    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512284    3.700903   15.200561    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511701    3.701140   17.852262    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820742    5.545637   19.194173    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827550    5.548255   21.821391    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504268    3.701267   20.482300    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.552213    3.701196   23.076892    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.810651    5.637770   24.414637    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.845809    3.701964   25.890772    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.712487    3.702300   25.919855    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.325300    0.000965   25.890745    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.309604    0.001298   25.919893    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.251517    1.849634    8.501766    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.384355    1.849187    8.472520    ( 0.0000,  0.0000,  0.0000)
  78 Cl     0.786965    5.550184    8.472536    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.770832    5.550634    8.501769    ( 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 05:02:15 -5752.276617  -2.22
iter:   2 05:03:29 -5750.075961  -2.25  -2.11
iter:   3 05:04:42 -5749.573508  -3.47  -2.51
iter:   4 05:05:56 -5749.464264  -4.31  -2.77
iter:   5 05:07:20 -5749.448448c -4.48  -2.98
iter:   6 05:08:52 -5749.447557c -4.31  -3.20
iter:   7 05:10:19 -5749.443852c -5.02  -3.43
iter:   8 05:11:34 -5749.444702c -4.90  -3.55
iter:   9 05:12:57 -5749.444107c -5.74  -3.78
iter:  10 05:14:10 -5749.443721c -6.05  -3.97
iter:  11 05:15:24 -5749.443669c -6.43  -3.98
iter:  12 05:16:37 -5749.443468c -5.70  -3.99
iter:  13 05:17:51 -5749.443455c -6.81  -4.20c
iter:  14 05:19:04 -5749.443359c -6.54  -4.35c
iter:  15 05:20:16 -5749.443324c -7.28  -4.53c
iter:  16 05:21:29 -5749.443326c -8.10c -4.68c

Converged after 16 iterations.

Dipole moment: (-78.090565, -0.160569, -0.001901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +576.059279
Potential:     -630.166672
External:        +0.000000
XC:            -5693.994502
Entropy (-ST):   -0.677454
Local:           -1.002705
--------------------------
Free energy:   -5749.782054
Extrapolated:  -5749.443326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.78118    0.75724
  0   423      0.83329    0.53141
  0   424      0.88266    0.36181
  0   425      0.93834    0.22469

  1   422      0.23699    1.98588
  1   423      0.38569    1.93903
  1   424      0.48989    1.83630
  1   425      0.51159    1.80058


Fermi level: 0.73164

No gap

Forces in eV/Ang:
  0 Cu    0.02723   -0.02786   -0.00136
  1 Cu   -0.02068    0.00007    0.05771
  2 Cu   -0.00228   -0.00034   -0.01307
  3 Cu   -0.02514    0.02737    0.00098
  4 Cu    0.00483    0.00629   -0.02692
  5 Cu   -0.01120   -0.00126    0.03187
  6 Cu    0.00128    0.00002    0.04194
  7 Cu   -0.00475   -0.00578   -0.02787
  8 Cu   -0.00820    0.00015    0.05296
  9 Cu    0.00120    0.00008    0.02712
 10 Cu   -0.00128    0.00006    0.01696
 11 Cu    0.00594    0.00014    0.05122
 12 Cu   -0.00153   -0.00006   -0.01637
 13 Cu    0.00619    0.00008   -0.05157
 14 Cu    0.00225    0.00006   -0.04368
 15 Cu    0.00077   -0.00014   -0.00761
 16 Cu    0.00975   -0.00093   -0.03595
 17 Cu   -0.00020   -0.00018    0.03784
 18 Cu    0.00404   -0.00716    0.02922
 19 Cu   -0.01006    0.00122   -0.03212
 20 Cu   -0.00267    0.00042    0.01485
 21 Cu   -0.02385   -0.02591   -0.00128
 22 Cu   -0.00089    0.00044   -0.03316
 23 Cu    0.00458   -0.00229   -0.01834
 24 Cu    0.02552    0.02739    0.00079
 25 Cu    0.02058    0.00007    0.05753
 26 Cu   -0.00378    0.00220    0.01918
 27 Cu   -0.02680   -0.02786   -0.00114
 28 Cu    0.00465   -0.00568   -0.02783
 29 Cu   -0.00976    0.00094    0.03643
 30 Cu   -0.00090    0.00001    0.04177
 31 Cu   -0.00491    0.00637   -0.02696
 32 Cu   -0.00569    0.00015    0.05117
 33 Cu   -0.00073    0.00007    0.02714
 34 Cu   -0.00003    0.00014    0.00857
 35 Cu    0.00844    0.00016    0.05300
 36 Cu   -0.00032   -0.00014   -0.00759
 37 Cu    0.00866   -0.00038   -0.05337
 38 Cu   -0.00195    0.00007   -0.04369
 39 Cu    0.00201   -0.00006   -0.01637
 40 Cu    0.01061    0.00122   -0.03218
 41 Cu   -0.00011    0.00006    0.03784
 42 Cu    0.00382    0.00656    0.03008
 43 Cu   -0.00928   -0.00093   -0.03597
 44 Cu   -0.00460   -0.00229   -0.01825
 45 Cu   -0.02562    0.02643    0.00078
 46 Cu    0.00075    0.00041   -0.03315
 47 Cu    0.00261    0.00041    0.01487
 48 Cu    0.00385    0.00221    0.01928
 49 Cu   -0.00072   -0.00040    0.03342
 50 Cu   -0.00008    0.00016   -0.03704
 51 Cu    0.01024    0.00094    0.03640
 52 Cu    0.00050    0.00014    0.00859
 53 Cu    0.00229   -0.00006    0.04370
 54 Cu    0.00117   -0.00008   -0.02601
 55 Cu   -0.00844   -0.00037   -0.05333
 56 Cu   -0.00413    0.00668    0.03012
 57 Cu    0.00057   -0.00001   -0.04299
 58 Cu   -0.02083   -0.00007   -0.05451
 59 Cu    0.02595    0.02640    0.00103
 60 Cu    0.00233   -0.00033   -0.01304
 61 Cu    0.00071   -0.00039    0.03341
 62 Cu   -0.00005   -0.00003   -0.03704
 63 Cu    0.01179   -0.00125    0.03192
 64 Cu    0.00176    0.00006    0.01695
 65 Cu   -0.00198   -0.00006    0.04371
 66 Cu   -0.00071   -0.00007   -0.02602
 67 Cu   -0.00595    0.00007   -0.05153
 68 Cu   -0.00434   -0.00728    0.02928
 69 Cu   -0.00019   -0.00000   -0.04282
 70 Cu    0.02061   -0.00006   -0.05434
 71 Cu    0.02414   -0.02590   -0.00105
 72 Cl   -0.06002   -0.00176    0.00963
 73 Cl   -0.03885    0.00029    0.06005
 74 Cl    0.06000   -0.00176    0.00960
 75 Cl    0.03888    0.00029    0.05993
 76 Cl    0.05955    0.00170   -0.01400
 77 Cl    0.03879   -0.00031   -0.06567
 78 Cl   -0.03867   -0.00030   -0.06576
 79 Cl   -0.05953    0.00170   -0.01401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881725    0.087610    9.979827    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.541479    1.850319   11.324509    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.224436    1.850075   11.359729    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.288719   -0.088462    9.977522    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270781    0.003369   12.574661    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202755    1.850423   13.934642    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593264    1.850237   13.921176    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.900761   -0.004123   12.576820    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895661   -0.006298   15.209776    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586046    1.850380   16.545831    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203472    1.850870   16.548748    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277199    0.005857   15.207010    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278013   -0.000372   17.843860    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202694    1.844607   19.185309    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585748    1.850593   19.186188    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894246    0.000515   17.850292    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.887971    0.000464   20.490198    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586516    1.850959   21.831982    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196275    1.847235   21.817090    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277205    0.000082   20.457465    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.298769    0.000424   23.032219    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.213819    1.938749   24.414692    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585889    1.851136   24.488218    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.908820    0.000734   23.150380    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.882396    3.612616    9.977495    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.630260    5.551315   11.324531    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.188258    5.550768   11.241342    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.289394    3.788691    9.979857    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.271451    3.696870   12.576851    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209858    5.551034   13.901896    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.578948    5.551236   13.921205    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901438    3.704365   12.574635    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895095    3.706849   15.207007    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586054    5.551384   16.545838    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203361    5.550984   16.542298    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276633    3.694692   15.209786    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277919    3.701516   17.850295    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202128    5.557843   19.182552    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586458    5.551589   19.186194    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894154    3.700629   17.843858    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895048    3.701081   20.457433    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585553    5.552051   21.831983    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.196945    5.555520   21.814919    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.284267    3.701462   20.490229    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.262729    3.701734   23.150333    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.214547    5.464008   24.412365    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584774    5.552200   24.488218    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.872743    3.701424   23.032091    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.834497    1.849769   11.241304    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511651   -0.000617    9.903920    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512103   -0.000464   12.559795    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.813362    1.850032   13.901930    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819747    1.849984   16.542302    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511294   -0.000094   15.206213    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511599    0.000120   17.846704    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.821094    1.856833   19.182562    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826109    1.854520   21.814953    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.518750    0.000260   20.470951    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.467035    0.000172   23.067223    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.807077    1.763096   24.412378    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.798292    5.551074   11.359829    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510531    3.700343    9.903918    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511141    3.700458   12.559793    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820472    5.551423   13.934664    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819637    5.551869   16.548748    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511998    3.700909   15.206207    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511572    3.701117   17.846699    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820529    5.545615   19.185313    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826788    5.548233   21.817121    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504500    3.701261   20.470932    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.555455    3.701177   23.067232    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.807800    5.639665   24.414703    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.840523    3.701500   25.892330    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.686818    3.702261   25.934368    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.330581    0.000501   25.892293    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.335267    0.001260   25.934408    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.256714    1.850091    8.500128    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.410107    1.849223    8.458024    ( 0.0000,  0.0000,  0.0000)
  78 Cl     0.761225    5.550220    8.458039    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.765633    5.551092    8.500130    ( 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 05:23:27 -5752.172801  -2.38
iter:   2 05:24:40 -5750.076728  -2.28  -2.13
iter:   3 05:25:53 -5749.547457  -3.49  -2.52
iter:   4 05:27:07 -5749.477615  -4.32  -2.82
iter:   5 05:28:20 -5749.461343c -4.97  -3.05
iter:   6 05:29:33 -5749.457203c -4.74  -3.29
iter:   7 05:30:57 -5749.456665c -5.41  -3.70
iter:   8 05:32:26 -5749.456888c -5.77  -3.76
iter:   9 05:33:41 -5749.456893c -5.68  -3.77
iter:  10 05:34:55 -5749.456516c -6.30  -3.93
iter:  11 05:36:09 -5749.456481c -6.97  -4.21c
iter:  12 05:37:22 -5749.456443c -7.21  -4.27c
iter:  13 05:38:36 -5749.456404c -6.68  -4.34c
iter:  14 05:39:49 -5749.456442c -7.14  -4.53c
iter:  15 05:41:03 -5749.456403c -7.31  -4.59c
iter:  16 05:42:16 -5749.456406c -7.60c -4.83c

Converged after 16 iterations.

Dipole moment: (-78.620930, -0.123711, -0.001045) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +574.806370
Potential:     -629.202592
External:        +0.000000
XC:            -5693.711313
Entropy (-ST):   -0.677213
Local:           -1.010264
--------------------------
Free energy:   -5749.795013
Extrapolated:  -5749.456406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.76610    0.75899
  0   423      0.81981    0.52666
  0   424      0.86968    0.35674
  0   425      0.91787    0.23645

  1   422      0.22166    1.98597
  1   423      0.37399    1.93722
  1   424      0.47314    1.83935
  1   425      0.49704    1.80031


Fermi level: 0.71694

No gap

Forces in eV/Ang:
  0 Cu    0.02819   -0.01077    0.00005
  1 Cu   -0.00039   -0.00015    0.02792
  2 Cu   -0.00956   -0.00059   -0.02615
  3 Cu   -0.02673    0.01026    0.00151
  4 Cu   -0.00139    0.00175   -0.02226
  5 Cu   -0.00493   -0.00090    0.00121
  6 Cu    0.00141    0.00017    0.02092
  7 Cu    0.00067   -0.00116   -0.02226
  8 Cu   -0.00497   -0.00001    0.02427
  9 Cu    0.00104    0.00001    0.01446
 10 Cu   -0.00161    0.00024    0.00338
 11 Cu    0.00404    0.00008    0.02253
 12 Cu   -0.00166   -0.00024   -0.00507
 13 Cu    0.00391    0.00007   -0.02302
 14 Cu    0.00097    0.00014   -0.01742
 15 Cu    0.00119    0.00014   -0.00529
 16 Cu    0.00332   -0.00078   -0.01759
 17 Cu    0.00052   -0.00037    0.02397
 18 Cu   -0.00192   -0.00228    0.02477
 19 Cu   -0.00449    0.00086   -0.00066
 20 Cu   -0.00930    0.00063    0.02738
 21 Cu   -0.02600   -0.00951   -0.00201
 22 Cu   -0.00022    0.00036   -0.04167
 23 Cu    0.00259   -0.00220   -0.01047
 24 Cu    0.02704    0.01020    0.00136
 25 Cu    0.00054   -0.00014    0.02786
 26 Cu   -0.00185    0.00217    0.01197
 27 Cu   -0.02789   -0.01085    0.00020
 28 Cu   -0.00077   -0.00110   -0.02222
 29 Cu   -0.00356    0.00081    0.01804
 30 Cu   -0.00098    0.00016    0.02076
 31 Cu    0.00129    0.00180   -0.02230
 32 Cu   -0.00386    0.00010    0.02248
 33 Cu   -0.00056    0.00000    0.01444
 34 Cu   -0.00063   -0.00012    0.00378
 35 Cu    0.00513    0.00002    0.02430
 36 Cu   -0.00075    0.00013   -0.00525
 37 Cu    0.00500   -0.00016   -0.02497
 38 Cu   -0.00078    0.00015   -0.01743
 39 Cu    0.00211   -0.00024   -0.00511
 40 Cu    0.00492    0.00085   -0.00067
 41 Cu   -0.00081   -0.00034    0.02396
 42 Cu   -0.00131    0.00164    0.02467
 43 Cu   -0.00295   -0.00078   -0.01761
 44 Cu   -0.00260   -0.00220   -0.01047
 45 Cu   -0.02727    0.01008   -0.00073
 46 Cu    0.00019    0.00037   -0.04166
 47 Cu    0.00924    0.00063    0.02747
 48 Cu    0.00192    0.00217    0.01197
 49 Cu   -0.00006   -0.00034    0.04127
 50 Cu    0.00062    0.00037   -0.02189
 51 Cu    0.00394    0.00081    0.01800
 52 Cu    0.00108   -0.00013    0.00381
 53 Cu    0.00097   -0.00014    0.01673
 54 Cu    0.00097   -0.00003   -0.01570
 55 Cu   -0.00485   -0.00013   -0.02493
 56 Cu    0.00101    0.00171    0.02472
 57 Cu    0.00155   -0.00016   -0.02089
 58 Cu   -0.00138    0.00015   -0.02558
 59 Cu    0.02748    0.00998   -0.00056
 60 Cu    0.00960   -0.00059   -0.02621
 61 Cu    0.00016   -0.00037    0.04127
 62 Cu   -0.00072    0.00035   -0.02189
 63 Cu    0.00540   -0.00090    0.00124
 64 Cu    0.00207    0.00024    0.00342
 65 Cu   -0.00075   -0.00014    0.01675
 66 Cu   -0.00050   -0.00001   -0.01567
 67 Cu   -0.00374    0.00005   -0.02298
 68 Cu    0.00161   -0.00235    0.02483
 69 Cu   -0.00114   -0.00015   -0.02076
 70 Cu    0.00147    0.00014   -0.02552
 71 Cu    0.02621   -0.00942   -0.00185
 72 Cl   -0.06014   -0.00158   -0.02012
 73 Cl   -0.03561   -0.00015    0.00456
 74 Cl    0.06013   -0.00158   -0.02023
 75 Cl    0.03568   -0.00014    0.00452
 76 Cl    0.05963    0.00154    0.01825
 77 Cl    0.03575    0.00017   -0.00747
 78 Cl   -0.03564    0.00018   -0.00750
 79 Cl   -0.05961    0.00155    0.01815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.883169    0.088978    9.980090    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.539784    1.850309   11.333571    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.223264    1.850074   11.360264    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.287596   -0.089844    9.978162    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270852    0.003290   12.575594    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201780    1.850165   13.939797    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593441    1.850268   13.930695    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.900628   -0.003944   12.577652    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894828   -0.006331   15.217801    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586361    1.850395   16.550882    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203167    1.850571   16.550752    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277755    0.005931   15.214391    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277697   -0.000074   17.841551    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203246    1.844568   19.177783    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586085    1.850609   19.181473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894409    0.000200   17.849578    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888833    0.000226   20.484851    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586591    1.850895   21.833329    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196268    1.847228   21.816538    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276285    0.000333   20.452321    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.297604    0.000432   23.031883    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.212791    1.940268   24.414128    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585881    1.851077   24.486260    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.908602    0.000483   23.147940    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.883575    3.611227    9.978102    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.631974    5.551306   11.333573    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.188561    5.551013   11.243975    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.288008    3.790051    9.980156    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.271595    3.697063   12.577694    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209060    5.551277   13.907225    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.578901    5.551266   13.930695    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901378    3.704298   12.575556    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894638    3.706925   15.214378    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585885    5.551397   16.550887    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203361    5.551300   16.542740    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277563    3.694663   15.217818    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277895    3.701200   17.849587    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203054    5.557839   19.174353    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586224    5.551606   19.181478    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894613    3.700927   17.841544    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896099    3.701332   20.452281    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585449    5.552012   21.833330    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.197010    5.555415   21.814449    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.283524    3.701223   20.484881    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.262923    3.701484   23.147889    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.213243    5.462513   24.412136    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584753    5.552140   24.486262    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.873870    3.701430   23.031758    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.834206    1.850015   11.243934    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511674   -0.000554    9.905952    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512200   -0.000401   12.558679    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.814284    1.850274   13.907255    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819889    1.850300   16.542750    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511631   -0.000110   15.210746    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511901    0.000104   17.841407    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820261    1.856832   19.174371    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826010    1.854432   21.814499    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.518918    0.000229   20.461401    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.465239    0.000184   23.058548    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.808403    1.761588   24.412186    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.799468    5.551074   11.360365    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510523    3.700403    9.905948    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511058    3.700501   12.558678    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821590    5.551166   13.939826    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820087    5.551571   16.550758    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511768    3.700894   15.210741    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511415    3.701103   17.841407    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820072    5.545573   19.177796    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826759    5.548210   21.816584    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504455    3.701232   20.461408    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.557227    3.701187   23.058580    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.808848    5.641195   24.414172    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.830192    3.700975   25.889422    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.662922    3.702189   25.942602    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.340908   -0.000023   25.889361    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.359168    0.001188   25.942643    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.266924    1.850608    8.502901    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.434082    1.849298    8.449603    ( 0.0000,  0.0000,  0.0000)
  78 Cl     0.737270    5.550297    8.449618    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.755422    5.551610    8.502886    ( 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 05:44:14 -5750.509766  -2.73
iter:   2 05:45:27 -5749.685901  -2.71  -2.34
iter:   3 05:46:40 -5749.482872  -3.96  -2.73
iter:   4 05:47:53 -5749.501379c -4.48  -3.10
iter:   5 05:49:06 -5749.467008c -4.64  -3.01
iter:   6 05:50:19 -5749.465119c -5.16  -3.48
iter:   7 05:51:32 -5749.464565c -5.27  -3.74
iter:   8 05:52:45 -5749.464546c -6.16  -3.83
iter:   9 05:53:58 -5749.464565c -5.68  -3.90
iter:  10 05:55:11 -5749.464382c -6.90  -4.18c
iter:  11 05:56:24 -5749.464400c -6.04  -4.34c
iter:  12 05:57:37 -5749.464423c -6.81  -4.48c
iter:  13 05:58:50 -5749.464405c -7.51c -4.59c

Converged after 13 iterations.

Dipole moment: (-79.070908, -0.071582, 0.001661) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +574.281719
Potential:     -628.780420
External:        +0.000000
XC:            -5693.618865
Entropy (-ST):   -0.676980
Local:           -1.008348
--------------------------
Free energy:   -5749.802894
Extrapolated:  -5749.464405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.75626    0.76395
  0   423      0.81282    0.51970
  0   424      0.86207    0.35328
  0   425      0.90530    0.24444

  1   422      0.21296    1.98596
  1   423      0.36714    1.93603
  1   424      0.46293    1.84143
  1   425      0.48968    1.79771


Fermi level: 0.70814

No gap

Forces in eV/Ang:
  0 Cu    0.00696   -0.00516   -0.00441
  1 Cu    0.01273   -0.00021   -0.00623
  2 Cu   -0.00707   -0.00052   -0.01608
  3 Cu   -0.00662    0.00495   -0.00359
  4 Cu   -0.00332   -0.00166    0.00107
  5 Cu    0.00175   -0.00044   -0.02213
  6 Cu    0.00041    0.00022   -0.00456
  7 Cu    0.00243    0.00212    0.00189
  8 Cu    0.00199    0.00117   -0.01084
  9 Cu    0.00021   -0.00004   -0.00139
 10 Cu   -0.00024    0.00045   -0.01347
 11 Cu   -0.00152   -0.00117   -0.01147
 12 Cu   -0.00016   -0.00040    0.00908
 13 Cu   -0.00177    0.00092    0.00925
 14 Cu   -0.00012    0.00007    0.01268
 15 Cu    0.00042    0.00046    0.00094
 16 Cu   -0.00179   -0.00074    0.00051
 17 Cu    0.00081   -0.00043   -0.00358
 18 Cu   -0.00339    0.00136   -0.00029
 19 Cu    0.00115    0.00048    0.02014
 20 Cu   -0.00647    0.00049    0.01456
 21 Cu   -0.00639   -0.00347    0.00467
 22 Cu    0.00075   -0.00024   -0.03028
 23 Cu    0.00250   -0.00110   -0.00855
 24 Cu    0.00677    0.00489   -0.00361
 25 Cu   -0.01249   -0.00021   -0.00625
 26 Cu   -0.00221    0.00114    0.00891
 27 Cu   -0.00682   -0.00522   -0.00440
 28 Cu   -0.00240    0.00211    0.00191
 29 Cu    0.00157    0.00070   -0.00321
 30 Cu   -0.00006    0.00022   -0.00458
 31 Cu    0.00335   -0.00167    0.00104
 32 Cu    0.00173   -0.00115   -0.01150
 33 Cu    0.00020   -0.00005   -0.00142
 34 Cu   -0.00005   -0.00050   -0.00621
 35 Cu   -0.00178    0.00119   -0.01082
 36 Cu   -0.00004    0.00046    0.00097
 37 Cu   -0.00193   -0.00095    0.00858
 38 Cu    0.00031    0.00007    0.01267
 39 Cu    0.00054   -0.00040    0.00903
 40 Cu   -0.00100    0.00048    0.02015
 41 Cu   -0.00092   -0.00054   -0.00357
 42 Cu   -0.00246   -0.00180   -0.00115
 43 Cu    0.00200   -0.00073    0.00049
 44 Cu   -0.00247   -0.00110   -0.00857
 45 Cu   -0.00666    0.00373    0.00548
 46 Cu   -0.00068   -0.00028   -0.03028
 47 Cu    0.00642    0.00050    0.01463
 48 Cu    0.00233    0.00113    0.00889
 49 Cu    0.00085    0.00023    0.03183
 50 Cu    0.00087    0.00043    0.00472
 51 Cu   -0.00132    0.00070   -0.00324
 52 Cu    0.00045   -0.00050   -0.00618
 53 Cu   -0.00021   -0.00006   -0.01531
 54 Cu    0.00017    0.00003   -0.00329
 55 Cu    0.00214   -0.00093    0.00859
 56 Cu    0.00236   -0.00181   -0.00113
 57 Cu    0.00141   -0.00022    0.00296
 58 Cu    0.01159    0.00022    0.00555
 59 Cu    0.00670    0.00367    0.00549
 60 Cu    0.00711   -0.00053   -0.01613
 61 Cu   -0.00067    0.00026    0.03183
 62 Cu   -0.00085    0.00053    0.00472
 63 Cu   -0.00154   -0.00044   -0.02214
 64 Cu    0.00063    0.00045   -0.01342
 65 Cu    0.00040   -0.00005   -0.01530
 66 Cu    0.00024    0.00004   -0.00326
 67 Cu    0.00197    0.00091    0.00928
 68 Cu    0.00327    0.00137   -0.00026
 69 Cu   -0.00112   -0.00022    0.00296
 70 Cu   -0.01141    0.00021    0.00558
 71 Cu    0.00644   -0.00341    0.00469
 72 Cl   -0.05888   -0.00109   -0.02249
 73 Cl   -0.02367   -0.00022   -0.02196
 74 Cl    0.05872   -0.00109   -0.02250
 75 Cl    0.02350   -0.00023   -0.02187
 76 Cl    0.05891    0.00109    0.02815
 77 Cl    0.02359    0.00026    0.02774
 78 Cl   -0.02375    0.00026    0.02781
 79 Cl   -0.05903    0.00109    0.02815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885135    0.086975    9.978566    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.540912    1.850280   11.336163    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.221719    1.849994   11.357531    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.285803   -0.087894    9.976925    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270671    0.003331   12.575143    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201511    1.850008   13.938972    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593478    1.850306   13.933441    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.900677   -0.003890   12.577247    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894673   -0.006111   15.219736    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586457    1.850396   16.552650    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203039    1.850570   16.549908    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277839    0.005731   15.216039    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277571   -0.000066   17.841762    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203305    1.844748   19.175803    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586204    1.850624   19.180781    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894540    0.000190   17.849257    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889114    0.000040   20.482389    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586710    1.850821   21.833915    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196038    1.847104   21.817240    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275980    0.000493   20.452883    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.296129    0.000510   23.034508    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.211088    1.938587   24.415519    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585959    1.851044   24.481135    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.908952    0.000214   23.145151    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.885414    3.613168    9.976850    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.630878    5.551278   11.336153    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.188287    5.551283   11.246879    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.286086    3.788037    9.978646    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.271546    3.697121   12.577295    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.208759    5.551459   13.909343    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.578944    5.551304   13.933427    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901558    3.704341   12.575097    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894605    3.706729   15.216020    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585885    5.551397   16.552649    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203330    5.551305   16.542329    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277769    3.694886   15.219757    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277854    3.701189   17.849271    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203247    5.557634   19.172071    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586155    5.551619   19.180784    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894828    3.700935   17.841746    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896463    3.701492   20.452842    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585297    5.551935   21.833917    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.196910    5.555441   21.815094    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.283304    3.701038   20.482414    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.262570    3.701215   23.145099    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.211396    5.464258   24.413795    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584679    5.552101   24.481138    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.875327    3.701509   23.034392    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.834500    1.850284   11.246838    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511776   -0.000521    9.911311    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512335   -0.000328   12.558315    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.814653    1.850457   13.909368    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820011    1.850304   16.542345    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511739   -0.000124   15.211050    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511987    0.000101   17.838997    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820118    1.856630   19.172094    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826076    1.854464   21.815151    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.519066    0.000192   20.458413    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.466195    0.000214   23.056043    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.810271    1.763320   24.413861    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.801018    5.550995   11.357626    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510451    3.700440    9.911307    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510922    3.700579   12.558314    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821930    5.551009   13.939004    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820306    5.551569   16.549922    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511713    3.700882   15.211048    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511423    3.701101   17.839001    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820062    5.545751   19.175823    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826955    5.548081   21.817295    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504379    3.701195   20.458430    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.556286    3.701216   23.056088    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.810573    5.639526   24.415579    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.817670    3.700693   25.886173    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.655839    3.702156   25.943281    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.353407   -0.000305   25.886105    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.366230    0.001155   25.943331    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.279409    1.850888    8.506767    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.441172    1.849336    8.449498    ( 0.0000,  0.0000,  0.0000)
  78 Cl     0.730167    5.550335    8.449519    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.742921    5.551890    8.506748    ( 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 06:01:06 -5749.532817  -3.66
iter:   2 06:02:24 -5749.607574  -3.84  -3.01
iter:   3 06:03:38 -5749.478042c -4.29  -2.79
iter:   4 06:04:51 -5749.470841c -5.40  -3.43
iter:   5 06:06:05 -5749.469485c -5.14  -3.68
iter:   6 06:07:19 -5749.469492c -5.84  -3.95
iter:   7 06:08:33 -5749.469296c -6.45  -4.10c
iter:   8 06:09:46 -5749.469272c -7.00  -4.26c
iter:   9 06:11:00 -5749.469253c -6.30  -4.29c
iter:  10 06:12:30 -5749.469208c -7.39  -4.58c
iter:  11 06:13:49 -5749.469225c -6.99  -4.59c
iter:  12 06:15:02 -5749.469218c -7.55c -4.85c

Converged after 12 iterations.

Dipole moment: (-79.257096, -0.042323, -0.001380) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +574.512099
Potential:     -628.979064
External:        +0.000000
XC:            -5693.659069
Entropy (-ST):   -0.676553
Local:           -1.004908
--------------------------
Free energy:   -5749.807495
Extrapolated:  -5749.469218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.75723    0.76525
  0   423      0.81514    0.51558
  0   424      0.86333    0.35325
  0   425      0.90570    0.24627

  1   422      0.21393    1.98600
  1   423      0.36788    1.93634
  1   424      0.46410    1.84155
  1   425      0.49144    1.79678


Fermi level: 0.70939

No gap

Forces in eV/Ang:
  0 Cu   -0.00595   -0.00220    0.00321
  1 Cu    0.01286   -0.00012   -0.01617
  2 Cu   -0.00075   -0.00032    0.00020
  3 Cu    0.00584    0.00216    0.00368
  4 Cu   -0.00093   -0.00137    0.00804
  5 Cu    0.00270    0.00009   -0.02065
  6 Cu    0.00009    0.00017   -0.01027
  7 Cu    0.00040    0.00158    0.00854
  8 Cu    0.00232    0.00143   -0.01679
  9 Cu   -0.00078   -0.00001   -0.00455
 10 Cu    0.00017    0.00081   -0.01133
 11 Cu   -0.00147   -0.00140   -0.01570
 12 Cu    0.00009   -0.00076    0.01181
 13 Cu   -0.00146    0.00131    0.01597
 14 Cu   -0.00050   -0.00004    0.01967
 15 Cu    0.00101    0.00082    0.00364
 16 Cu   -0.00175   -0.00035    0.01098
 17 Cu    0.00063   -0.00031   -0.01337
 18 Cu   -0.00068    0.00182   -0.00932
 19 Cu    0.00269   -0.00007    0.02188
 20 Cu   -0.00077    0.00031    0.00127
 21 Cu    0.00503   -0.00243   -0.00320
 22 Cu    0.00105   -0.00060   -0.01465
 23 Cu    0.00134   -0.00027   -0.00583
 24 Cu   -0.00579    0.00213    0.00369
 25 Cu   -0.01269   -0.00012   -0.01618
 26 Cu   -0.00204    0.00031    0.00780
 27 Cu    0.00599   -0.00223    0.00319
 28 Cu   -0.00025    0.00156    0.00853
 29 Cu    0.00222    0.00034   -0.00952
 30 Cu    0.00010    0.00017   -0.01024
 31 Cu    0.00108   -0.00139    0.00804
 32 Cu    0.00176   -0.00140   -0.01571
 33 Cu    0.00112   -0.00001   -0.00458
 34 Cu   -0.00066   -0.00087   -0.00291
 35 Cu   -0.00203    0.00143   -0.01678
 36 Cu   -0.00066    0.00083    0.00364
 37 Cu   -0.00211   -0.00134    0.01700
 38 Cu    0.00076   -0.00003    0.01967
 39 Cu    0.00024   -0.00076    0.01179
 40 Cu   -0.00264   -0.00007    0.02188
 41 Cu   -0.00058   -0.00039   -0.01337
 42 Cu    0.00002   -0.00200   -0.00989
 43 Cu    0.00183   -0.00034    0.01098
 44 Cu   -0.00135   -0.00028   -0.00583
 45 Cu    0.00520    0.00249   -0.00269
 46 Cu   -0.00096   -0.00062   -0.01465
 47 Cu    0.00077    0.00031    0.00126
 48 Cu    0.00214    0.00030    0.00779
 49 Cu    0.00108    0.00058    0.01512
 50 Cu    0.00066    0.00031    0.01287
 51 Cu   -0.00208    0.00034   -0.00952
 52 Cu    0.00101   -0.00086   -0.00292
 53 Cu   -0.00040    0.00003   -0.01967
 54 Cu   -0.00070    0.00001    0.00509
 55 Cu    0.00239   -0.00134    0.01700
 56 Cu    0.00005   -0.00203   -0.00991
 57 Cu   -0.00035   -0.00016    0.01182
 58 Cu    0.01327    0.00012    0.01654
 59 Cu   -0.00528    0.00246   -0.00273
 60 Cu    0.00084   -0.00033    0.00021
 61 Cu   -0.00088    0.00060    0.01512
 62 Cu   -0.00052    0.00038    0.01287
 63 Cu   -0.00259    0.00009   -0.02065
 64 Cu    0.00016    0.00080   -0.01130
 65 Cu    0.00068    0.00002   -0.01967
 66 Cu    0.00104    0.00001    0.00510
 67 Cu    0.00174    0.00131    0.01598
 68 Cu    0.00075    0.00185   -0.00932
 69 Cu    0.00046   -0.00017    0.01179
 70 Cu   -0.01318    0.00012    0.01657
 71 Cu   -0.00509   -0.00240   -0.00322
 72 Cl   -0.04550   -0.00117   -0.03478
 73 Cl   -0.02563   -0.00031   -0.01939
 74 Cl    0.04535   -0.00117   -0.03473
 75 Cl    0.02547   -0.00031   -0.01934
 76 Cl    0.04528    0.00118    0.03043
 77 Cl    0.02550    0.00033    0.01668
 78 Cl   -0.02565    0.00032    0.01670
 79 Cl   -0.04541    0.00118    0.03050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888377    0.083671    9.976052    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.542772    1.850232   11.340436    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.219171    1.849862   11.353024    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.282845   -0.084678    9.974884    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270373    0.003398   12.574398    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201067    1.849748   13.937611    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593541    1.850369   13.937969    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.900759   -0.003799   12.576580    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894418   -0.005749   15.222927    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586615    1.850399   16.555564    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202828    1.850567   16.548517    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277977    0.005403   15.218756    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277364   -0.000052   17.842108    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203403    1.845047   19.172537    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586399    1.850648   19.179640    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894756    0.000173   17.848727    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889578   -0.000266   20.478327    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586905    1.850700   21.834882    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.195658    1.846899   21.818399    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275477    0.000758   20.453810    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.293697    0.000640   23.038836    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.208280    1.935816   24.417813    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586088    1.850991   24.472685    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.909529   -0.000228   23.140552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.888445    3.616368    9.974785    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.629071    5.551232   11.340408    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187835    5.551728   11.251667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.282916    3.784717    9.976156    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.271465    3.697217   12.576638    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.208263    5.551759   13.912837    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.579015    5.551366   13.937933    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901856    3.704413   12.574340    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894551    3.706406   15.218726    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585883    5.551397   16.555555    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203278    5.551312   16.541652    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278108    3.695254   15.222955    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277785    3.701172   17.848752    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203564    5.557295   19.168309    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586042    5.551642   19.179640    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895183    3.700948   17.842079    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.897064    3.701756   20.453767    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585046    5.551808   21.834884    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.196744    5.555483   21.816157    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.282942    3.700733   20.478347    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.261990    3.700772   23.140499    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.208350    5.467135   24.416531    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584557    5.552037   24.472689    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.877731    3.701639   23.038737    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.834984    1.850728   11.251626    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511942   -0.000467    9.920149    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512558   -0.000207   12.557716    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815263    1.850758   13.912852    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820212    1.850312   16.541677    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511918   -0.000146   15.211552    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.512128    0.000097   17.835023    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819883    1.856299   19.168340    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826186    1.854517   21.816226    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.519310    0.000131   20.453485    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.467771    0.000264   23.051913    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.813352    1.766175   24.416623    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.803574    5.550864   11.353110    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510333    3.700500    9.920144    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510697    3.700707   12.557715    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822491    5.550750   13.937647    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820668    5.551567   16.548544    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511621    3.700862   15.211554    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511436    3.701100   17.835035    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820046    5.546044   19.172568    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827277    5.547867   21.818468    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504253    3.701134   20.453519    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.554733    3.701263   23.051979    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.813418    5.636775   24.417900    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.797021    3.700228   25.880816    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.644159    3.702102   25.944400    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.374019   -0.000771   25.880735    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.377876    0.001102   25.944464    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.299996    1.851349    8.513141    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.452864    1.849398    8.449324    ( 0.0000,  0.0000,  0.0000)
  78 Cl     0.718453    5.550397    8.449357    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.722306    5.552351    8.513116    ( 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 06:17:00 -5749.568498  -3.37
iter:   2 06:18:13 -5749.582515  -3.71  -2.89
iter:   3 06:19:26 -5749.504621c -4.18  -2.87
iter:   4 06:20:56 -5749.476258c -5.09  -3.10
iter:   5 06:22:09 -5749.474480c -4.93  -3.47
iter:   6 06:23:21 -5749.474160c -5.69  -3.75
iter:   7 06:25:11 -5749.474000c -5.80  -3.95
iter:   8 06:26:27 -5749.473956c -7.12  -4.06c
iter:   9 06:27:41 -5749.473874c -6.21  -4.13c
iter:  10 06:28:54 -5749.473936c -6.78  -4.35c
iter:  11 06:30:08 -5749.473903c -7.45c -4.47c

Converged after 11 iterations.

Dipole moment: (-79.578087, 0.005978, -0.000113) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +574.748221
Potential:     -629.159598
External:        +0.000000
XC:            -5693.716566
Entropy (-ST):   -0.675853
Local:           -1.008034
--------------------------
Free energy:   -5749.811830
Extrapolated:  -5749.473903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.75821    0.76744
  0   423      0.81840    0.50863
  0   424      0.86480    0.35315
  0   425      0.90574    0.24930

  1   422      0.21495    1.98606
  1   423      0.36871    1.93672
  1   424      0.46536    1.84181
  1   425      0.49370    1.79529


Fermi level: 0.71083

No gap

Forces in eV/Ang:
  0 Cu   -0.02556   -0.00003    0.01075
  1 Cu    0.01417    0.00005   -0.03832
  2 Cu    0.01165    0.00004    0.02147
  3 Cu    0.02455    0.00028    0.01046
  4 Cu    0.00122   -0.00194    0.02136
  5 Cu    0.00656    0.00101   -0.02308
  6 Cu   -0.00148    0.00005   -0.02542
  7 Cu   -0.00109    0.00166    0.02151
  8 Cu    0.00416    0.00216   -0.03218
  9 Cu   -0.00266    0.00004   -0.01535
 10 Cu    0.00111    0.00143   -0.01187
 11 Cu   -0.00230   -0.00212   -0.02808
 12 Cu    0.00112   -0.00123    0.01163
 13 Cu   -0.00219    0.00156    0.02610
 14 Cu   -0.00123   -0.00022    0.02991
 15 Cu    0.00156    0.00128    0.00260
 16 Cu   -0.00377    0.00026    0.02540
 17 Cu    0.00027   -0.00007   -0.03056
 18 Cu    0.00173    0.00270   -0.02609
 19 Cu    0.00621   -0.00092    0.02133
 20 Cu    0.01102   -0.00012   -0.02281
 21 Cu    0.02380    0.00136   -0.00704
 22 Cu    0.00159   -0.00114    0.01466
 23 Cu   -0.00325    0.00136    0.00010
 24 Cu   -0.02467    0.00030    0.01056
 25 Cu   -0.01411    0.00005   -0.03833
 26 Cu    0.00172   -0.00128    0.00013
 27 Cu    0.02543   -0.00000    0.01063
 28 Cu    0.00144    0.00161    0.02146
 29 Cu    0.00445   -0.00032   -0.02686
 30 Cu    0.00138    0.00007   -0.02530
 31 Cu   -0.00087   -0.00198    0.02140
 32 Cu    0.00268   -0.00214   -0.02806
 33 Cu    0.00281    0.00006   -0.01535
 34 Cu   -0.00161   -0.00152   -0.00296
 35 Cu   -0.00377    0.00214   -0.03218
 36 Cu   -0.00135    0.00130    0.00256
 37 Cu   -0.00374   -0.00159    0.02988
 38 Cu    0.00155   -0.00020    0.02991
 39 Cu   -0.00095   -0.00122    0.01164
 40 Cu   -0.00640   -0.00092    0.02130
 41 Cu    0.00004   -0.00013   -0.03058
 42 Cu    0.00200   -0.00237   -0.02614
 43 Cu    0.00358    0.00027    0.02544
 44 Cu    0.00319    0.00136    0.00011
 45 Cu    0.02480   -0.00163   -0.00719
 46 Cu   -0.00150   -0.00115    0.01465
 47 Cu   -0.01095   -0.00012   -0.02290
 48 Cu   -0.00166   -0.00129    0.00012
 49 Cu    0.00152    0.00111   -0.01078
 50 Cu    0.00021    0.00006    0.02652
 51 Cu   -0.00453   -0.00032   -0.02679
 52 Cu    0.00181   -0.00150   -0.00301
 53 Cu   -0.00113    0.00021   -0.03215
 54 Cu   -0.00238   -0.00002    0.01503
 55 Cu    0.00411   -0.00161    0.02987
 56 Cu   -0.00161   -0.00244   -0.02621
 57 Cu   -0.00202   -0.00006    0.02478
 58 Cu    0.01573   -0.00006    0.03556
 59 Cu   -0.02505   -0.00160   -0.00733
 60 Cu   -0.01151    0.00004    0.02152
 61 Cu   -0.00135    0.00113   -0.01076
 62 Cu    0.00009    0.00010    0.02653
 63 Cu   -0.00670    0.00100   -0.02306
 64 Cu   -0.00096    0.00142   -0.01188
 65 Cu    0.00148    0.00018   -0.03215
 66 Cu    0.00255   -0.00004    0.01501
 67 Cu    0.00254    0.00157    0.02609
 68 Cu   -0.00133    0.00277   -0.02615
 69 Cu    0.00183   -0.00007    0.02468
 70 Cu   -0.01578   -0.00005    0.03559
 71 Cu   -0.02404    0.00133   -0.00716
 72 Cl   -0.02170   -0.00103   -0.04174
 73 Cl   -0.02696   -0.00063   -0.01722
 74 Cl    0.02170   -0.00102   -0.04166
 75 Cl    0.02698   -0.00063   -0.01711
 76 Cl    0.02186    0.00104    0.04385
 77 Cl    0.02696    0.00065    0.02035
 78 Cl   -0.02693    0.00065    0.02041
 79 Cl   -0.02181    0.00104    0.04395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.887725    0.085828    9.980197    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.542524    1.850222   11.341709    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.220415    1.849815   11.355085    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.283592   -0.086825    9.979159    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270223    0.003225   12.576925    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201390    1.849710   13.935809    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593579    1.850406   13.939090    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.900838   -0.003566   12.579182    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894699   -0.005660   15.222229    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586620    1.850401   16.556103    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202788    1.850619   16.546797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277798    0.005332   15.218130    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277324   -0.000078   17.843218    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203219    1.845045   19.172635    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586459    1.850641   19.181776    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894945    0.000203   17.849036    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889429   -0.000396   20.479264    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587020    1.850629   21.833322    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.195499    1.847063   21.815662    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275747    0.000807   20.455161    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.294921    0.000681   23.036534    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.209059    1.938372   24.414053    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586289    1.850833   24.469576    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.910053   -0.000334   23.140202    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.887721    3.614215    9.979054    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.629359    5.551222   11.341667    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187248    5.551841   11.252100    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.283590    3.786868    9.980307    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.271441    3.697450   12.579242    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.208492    5.551880   13.911412    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.579076    5.551403   13.939053    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902063    3.704239   12.576862    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894854    3.706335   15.218095    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586018    5.551400   16.556090    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203214    5.551254   16.540629    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277951    3.695345   15.222261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277737    3.701204   17.849062    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203405    5.557277   19.168432    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586100    5.551637   19.181774    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895360    3.700924   17.843182    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896867    3.701805   20.455112    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584947    5.551735   21.833322    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.196716    5.555261   21.813343    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.283165    3.700604   20.479286    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.261453    3.700664   23.140146    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.209055    5.464576   24.412896    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584343    5.551874   24.469580    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.876490    3.701680   23.036429    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.835602    1.850840   11.252056    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512168   -0.000310    9.923839    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512686   -0.000137   12.559070    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815127    1.850880   13.911430    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820416    1.850255   16.540655    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511979   -0.000139   15.208820    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.512152    0.000095   17.833862    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820162    1.856282   19.168468    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.826236    1.854295   21.813414    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.519388    0.000094   20.452025    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.467519    0.000274   23.050470    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.812621    1.763609   24.412993    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.802353    5.550817   11.355176    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510142    3.700661    9.923835    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510620    3.700779   12.559070    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822258    5.550712   13.935851    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820846    5.551617   16.546831    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511683    3.700869   15.208824    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511554    3.701097   17.833877    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820349    5.546041   19.172671    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827459    5.548031   21.815735    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504258    3.701096   20.452060    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.554983    3.701274   23.050556    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.812613    5.639338   24.414145    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.786736    3.699678   25.873288    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.620357    3.701960   25.945787    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.384283   -0.001320   25.873206    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.401658    0.000959   25.945872    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.310260    1.851898    8.521440    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.476656    1.849548    8.448742    ( 0.0000,  0.0000,  0.0000)
  78 Cl     0.694653    5.550547    8.448788    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.712031    5.552900    8.521421    ( 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 06:32:06 -5749.533303  -3.63
iter:   2 06:33:19 -5749.681227  -3.80  -2.99
iter:   3 06:34:32 -5749.483304c -4.27  -2.70
iter:   4 06:35:52 -5749.480243c -4.80  -3.40
iter:   5 06:37:04 -5749.479895c -5.61  -3.59
iter:   6 06:38:18 -5749.479574c -5.73  -3.76
iter:   7 06:39:31 -5749.479496c -6.27  -4.01c
iter:   8 06:40:45 -5749.479543c -7.04  -4.13c
iter:   9 06:41:58 -5749.479559c -6.73  -4.13c
iter:  10 06:43:12 -5749.479453c -6.44  -4.17c
iter:  11 06:44:25 -5749.479450c -7.81c -4.54c

Converged after 11 iterations.

Dipole moment: (-80.156236, 0.059447, -0.003458) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +574.882509
Potential:     -629.192303
External:        +0.000000
XC:            -5693.844214
Entropy (-ST):   -0.676705
Local:           -0.987091
--------------------------
Free energy:   -5749.817802
Extrapolated:  -5749.479450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.75827    0.76669
  0   423      0.81714    0.51307
  0   424      0.86466    0.35330
  0   425      0.90492    0.25090

  1   422      0.21693    1.98576
  1   423      0.36861    1.93673
  1   424      0.46480    1.84248
  1   425      0.49275    1.79686


Fermi level: 0.71074

No gap

Forces in eV/Ang:
  0 Cu   -0.02544   -0.00805   -0.00205
  1 Cu    0.01046    0.00008   -0.03698
  2 Cu    0.00801    0.00011    0.01594
  3 Cu    0.02498    0.00841   -0.00223
  4 Cu    0.00393   -0.00019    0.01331
  5 Cu    0.00096    0.00140   -0.00654
  6 Cu   -0.00082    0.00002   -0.01938
  7 Cu   -0.00354   -0.00008    0.01270
  8 Cu    0.00327    0.00154   -0.02062
  9 Cu   -0.00183    0.00005   -0.00809
 10 Cu    0.00218    0.00191   -0.00502
 11 Cu   -0.00210   -0.00138   -0.01644
 12 Cu    0.00181   -0.00196    0.01001
 13 Cu   -0.00177    0.00144    0.01780
 14 Cu   -0.00067   -0.00028    0.01587
 15 Cu   -0.00002    0.00194    0.00553
 16 Cu    0.00077    0.00078    0.01581
 17 Cu   -0.00004    0.00001   -0.02130
 18 Cu    0.00421    0.00083   -0.01758
 19 Cu    0.00141   -0.00137    0.00758
 20 Cu    0.00779   -0.00010   -0.01405
 21 Cu    0.02307   -0.00961    0.00208
 22 Cu    0.00115   -0.00108    0.01110
 23 Cu   -0.00000    0.00101   -0.00240
 24 Cu   -0.02500    0.00842   -0.00215
 25 Cu   -0.01042    0.00008   -0.03696
 26 Cu   -0.00103   -0.00101    0.00390
 27 Cu    0.02541   -0.00803   -0.00215
 28 Cu    0.00384   -0.00009    0.01265
 29 Cu    0.00014   -0.00079   -0.01319
 30 Cu    0.00069    0.00002   -0.01929
 31 Cu   -0.00363   -0.00019    0.01335
 32 Cu    0.00246   -0.00140   -0.01641
 33 Cu    0.00199    0.00008   -0.00807
 34 Cu    0.00031   -0.00190    0.00023
 35 Cu   -0.00291    0.00151   -0.02065
 36 Cu    0.00023    0.00195    0.00549
 37 Cu   -0.00269   -0.00158    0.02194
 38 Cu    0.00099   -0.00025    0.01587
 39 Cu   -0.00163   -0.00196    0.01004
 40 Cu   -0.00156   -0.00137    0.00757
 41 Cu    0.00038   -0.00001   -0.02131
 42 Cu    0.00412   -0.00055   -0.01698
 43 Cu   -0.00093    0.00078    0.01584
 44 Cu   -0.00003    0.00101   -0.00237
 45 Cu    0.02362    0.00925    0.00194
 46 Cu   -0.00105   -0.00109    0.01109
 47 Cu   -0.00766   -0.00010   -0.01409
 48 Cu    0.00111   -0.00101    0.00391
 49 Cu    0.00108    0.00106   -0.01062
 50 Cu   -0.00004   -0.00001    0.01762
 51 Cu   -0.00020   -0.00079   -0.01314
 52 Cu   -0.00010   -0.00189    0.00019
 53 Cu   -0.00053    0.00026   -0.01433
 54 Cu   -0.00155   -0.00003    0.01316
 55 Cu    0.00302   -0.00161    0.02190
 56 Cu   -0.00381   -0.00058   -0.01705
 57 Cu   -0.00240   -0.00002    0.02069
 58 Cu    0.01137   -0.00009    0.03605
 59 Cu   -0.02377    0.00926    0.00184
 60 Cu   -0.00779    0.00011    0.01595
 61 Cu   -0.00090    0.00108   -0.01061
 62 Cu    0.00037   -0.00001    0.01763
 63 Cu   -0.00105    0.00139   -0.00654
 64 Cu   -0.00201    0.00191   -0.00504
 65 Cu    0.00090    0.00023   -0.01434
 66 Cu    0.00175   -0.00006    0.01314
 67 Cu    0.00208    0.00147    0.01776
 68 Cu   -0.00389    0.00085   -0.01764
 69 Cu    0.00217   -0.00002    0.02063
 70 Cu   -0.01145   -0.00009    0.03604
 71 Cu   -0.02321   -0.00962    0.00199
 72 Cl   -0.03802   -0.00119   -0.02564
 73 Cl   -0.00074   -0.00038   -0.01375
 74 Cl    0.03815   -0.00120   -0.02564
 75 Cl    0.00081   -0.00038   -0.01361
 76 Cl    0.03838    0.00119    0.01914
 77 Cl    0.00109    0.00036    0.01207
 78 Cl   -0.00098    0.00036    0.01219
 79 Cl   -0.03820    0.00119    0.01916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885262    0.081605    9.981393    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.545865    1.850202   11.337507    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.221599    1.849683   11.355897    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.286208   -0.082620    9.980753    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270940    0.003562   12.579692    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201647    1.849807   13.931003    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593321    1.850481   13.937641    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.899999   -0.003814   12.581942    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895322   -0.004933   15.218967    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586227    1.850416   16.556275    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203055    1.851168   16.543187    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277438    0.004674   15.215609    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277525   -0.000598   17.846580    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202904    1.845611   19.174536    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586471    1.850592   19.186168    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895346    0.000717   17.849733    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889836   -0.000542   20.480884    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587228    1.850500   21.829058    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196199    1.846755   21.812070    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276030    0.000729   20.459440    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.296078    0.000808   23.035724    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.211483    1.934690   24.413132    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586779    1.850475   24.462583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.911105   -0.000554   23.135800    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.885165    3.618407    9.980645    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.626092    5.551202   11.337445    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.185996    5.552071   11.256987    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.286110    3.782634    9.981502    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.272383    3.697201   12.582000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.208290    5.552011   13.909474    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.579458    5.551480   13.937608    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901448    3.704578   12.579627    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895431    3.705676   15.215570    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586646    5.551419   16.556256    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203060    5.550707   16.539638    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277547    3.696070   15.219000    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277578    3.701721   17.849757    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203032    5.556642   19.170999    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586291    5.551595   19.186162    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895391    3.700405   17.846537    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896662    3.701728   20.459383    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584776    5.551594   21.829055    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.197645    5.555483   21.809748    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.282837    3.700460   20.480909    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.260386    3.700442   23.135751    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.211387    5.468292   24.412359    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.583874    5.551501   24.462585    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.875334    3.701808   23.035617    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.836917    1.851067   11.256946    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512686    0.000043    9.931792    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512919   -0.000010   12.562588    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815451    1.851013   13.909498    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820811    1.849711   16.539661    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512011   -0.000094   15.203732    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511825    0.000083   17.833457    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820740    1.855646   19.171035    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.825352    1.854517   21.809811    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.518953    0.000019   20.453117    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.470910    0.000293   23.054422    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.810263    1.767307   24.412453    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.801240    5.550683   11.355990    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.509722    3.701026    9.931790    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510483    3.700915   12.562591    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822118    5.550808   13.931054    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820809    5.552164   16.543231    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511871    3.700907   15.203738    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512123    3.701081   17.833473    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820868    5.546608   19.174578    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826803    5.547721   21.812141    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504773    3.701021   20.453151    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.551595    3.701292   23.054534    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.810167    5.635674   24.413225    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.755954    3.698729   25.857581    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.598297    3.701735   25.944478    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.415048   -0.002269   25.857496    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.423696    0.000734   25.944613    ( 0.0000,  0.0000,  0.0000)
  76 Cl     6.341061    1.852842    8.537222    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.498751    1.849782    8.450894    ( 0.0000,  0.0000,  0.0000)
  78 Cl     0.672560    5.550782    8.450977    ( 0.0000,  0.0000,  0.0000)
  79 Cl     4.681240    5.553844    8.537213    ( 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 06:46:54 -5749.630451  -3.12
iter:   2 06:48:08 -5749.577184  -3.59  -2.78
iter:   3 06:49:22 -5749.549990c -4.10  -2.93
iter:   4 06:50:35 -5749.493785c -4.66  -2.94
iter:   5 06:51:49 -5749.489588c -4.56  -3.27
iter:   6 06:53:02 -5749.488510c -5.15  -3.56
iter:   7 06:54:16 -5749.488238c -5.96  -3.78
iter:   8 06:55:30 -5749.488206c -6.52  -3.87
iter:   9 06:56:56 -5749.488160c -5.80  -3.96
iter:  10 06:58:13 -5749.488021c -6.56  -4.20c
iter:  11 06:59:26 -5749.488099c -6.95  -4.32c
iter:  12 07:00:38 -5749.488004c -6.60  -4.26c
iter:  13 07:01:52 -5749.487971c -7.24  -4.59c
iter:  14 07:03:05 -5749.487970c -8.10c -4.82c

Converged after 14 iterations.

Dipole moment: (-81.082314, 0.149916, -0.002481) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3341984.127726)

Kinetic:       +576.585905
Potential:     -630.582985
External:        +0.000000
XC:            -5694.163425
Entropy (-ST):   -0.677078
Local:           -0.988926
--------------------------
Free energy:   -5749.826509
Extrapolated:  -5749.487970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.77162    0.76177
  0   423      0.82806    0.51835
  0   424      0.87535    0.35802
  0   425      0.91674    0.25196

  1   422      0.23065    1.98556
  1   423      0.37898    1.93790
  1   424      0.47703    1.84259
  1   425      0.50315    1.80029


Fermi level: 0.72304

No gap

Forces in eV/Ang:
  0 Cu   -0.00626   -0.00054    0.00811
  1 Cu    0.00307   -0.00002   -0.00521
  2 Cu   -0.00360    0.00060    0.01782
  3 Cu    0.00669    0.00105    0.00797
  4 Cu    0.00918   -0.00010   -0.00673
  5 Cu   -0.00366    0.00141    0.01261
  6 Cu    0.00001   -0.00014   -0.01559
  7 Cu   -0.00785   -0.00009   -0.00807
  8 Cu   -0.00048   -0.00109   -0.00195
  9 Cu   -0.00197    0.00007   -0.00648
 10 Cu    0.00250    0.00067    0.00684
 11 Cu    0.00264    0.00136    0.00048
 12 Cu    0.00245   -0.00102   -0.00449
 13 Cu    0.00259   -0.00077    0.00122
 14 Cu   -0.00139   -0.00032   -0.00671
 15 Cu    0.00009    0.00080    0.00049
 16 Cu    0.00275    0.00127    0.00463
 17 Cu   -0.00091    0.00031   -0.00318
 18 Cu    0.00894    0.00049    0.00712
 19 Cu   -0.00365   -0.00147   -0.01140
 20 Cu   -0.00376   -0.00057   -0.01755
 21 Cu    0.00606   -0.00243   -0.01180
 22 Cu    0.00002   -0.00054    0.00238
 23 Cu    0.00360    0.00087   -0.01112
 24 Cu   -0.00661    0.00103    0.00795
 25 Cu   -0.00302   -0.00003   -0.00512
 26 Cu   -0.00272   -0.00092    0.01046
 27 Cu    0.00633   -0.00055    0.00812
 28 Cu    0.00812   -0.00008   -0.00812
 29 Cu   -0.00260   -0.00123   -0.00266
 30 Cu   -0.00002   -0.00014   -0.01556
 31 Cu   -0.00891   -0.00009   -0.00667
 32 Cu   -0.00230    0.00135    0.00051
 33 Cu    0.00221    0.00009   -0.00644
 34 Cu    0.00026   -0.00045    0.00261
 35 Cu    0.00083   -0.00110   -0.00198
 36 Cu    0.00016    0.00080    0.00048
 37 Cu    0.00088    0.00053    0.00397
 38 Cu    0.00170   -0.00032   -0.00670
 39 Cu   -0.00221   -0.00102   -0.00444
 40 Cu    0.00363   -0.00147   -0.01139
 41 Cu    0.00122    0.00034   -0.00318
 42 Cu    0.00789   -0.00033    0.00846
 43 Cu   -0.00275    0.00126    0.00463
 44 Cu   -0.00355    0.00087   -0.01105
 45 Cu    0.00577    0.00196   -0.01196
 46 Cu   -0.00011   -0.00056    0.00235
 47 Cu    0.00394   -0.00056   -0.01756
 48 Cu    0.00290   -0.00092    0.01052
 49 Cu    0.00002    0.00054   -0.00627
 50 Cu   -0.00089   -0.00029    0.00343
 51 Cu    0.00268   -0.00124   -0.00266
 52 Cu   -0.00000   -0.00045    0.00260
 53 Cu   -0.00144    0.00033    0.00911
 54 Cu   -0.00205   -0.00007    0.00873
 55 Cu   -0.00061    0.00052    0.00392
 56 Cu   -0.00762   -0.00033    0.00841
 57 Cu   -0.00015    0.00013    0.01562
 58 Cu    0.00254    0.00001    0.00482
 59 Cu   -0.00580    0.00193   -0.01195
 60 Cu    0.00390    0.00060    0.01782
 61 Cu   -0.00000    0.00055   -0.00624
 62 Cu    0.00122   -0.00034    0.00342
 63 Cu    0.00371    0.00141    0.01258
 64 Cu   -0.00226    0.00067    0.00678
 65 Cu    0.00181    0.00032    0.00909
 66 Cu    0.00228   -0.00009    0.00871
 67 Cu   -0.00233   -0.00076    0.00118
 68 Cu   -0.00867    0.00049    0.00706
 69 Cu    0.00008    0.00013    0.01560
 70 Cu   -0.00259    0.00002    0.00474
 71 Cu   -0.00609   -0.00239   -0.01178
 72 Cl   -0.02374   -0.00187    0.01007
 73 Cl   -0.01462   -0.00032    0.01185
 74 Cl    0.02379   -0.00188    0.01011
 75 Cl    0.01471   -0.00032    0.01174
 76 Cl    0.02430    0.00186   -0.01284
 77 Cl    0.01411    0.00031   -0.01400
 78 Cl   -0.01395    0.00032   -0.01411
 79 Cl   -0.02421    0.00185   -0.01280

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    87.791    87.791   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    465.196   465.196   2.0% ||
Hamiltonian:                               162.971     0.236   0.0% |
 Atomic:                                     7.156     3.673   0.0% |
  XC Correction:                             3.482     3.482   0.0% |
 Calculate atomic Hamiltonians:             42.075    42.075   0.2% |
 Communicate:                                0.950     0.950   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                               112.465    13.595   0.1% |
  VdW-DF integral:                          98.871     3.297   0.0% |
   Convolution:                              5.270     5.270   0.0% |
   FFT:                                      2.529     2.529   0.0% |
   gather:                                  47.001    47.001   0.2% |
   hmm1:                                     1.652     1.652   0.0% |
   hmm2:                                     3.819     3.819   0.0% |
   iFFT:                                     2.648     2.648   0.0% |
   potential:                               27.651     0.368   0.0% |
    collect:                                 4.094     4.094   0.0% |
    p1:                                     12.426    12.426   0.1% |
    p2:                                      5.245     5.245   0.0% |
    sum:                                     5.518     5.518   0.0% |
   splines:                                  5.004     5.004   0.0% |
LCAO initialization:                       413.132     0.501   0.0% |
 LCAO eigensolver:                          16.810     0.003   0.0% |
  Blacs Orbital Layouts:                     1.625     0.002   0.0% |
   General diagonalize:                      1.593     1.593   0.0% |
   Redistribute coefs:                       0.025     0.025   0.0% |
   Send coefs to domains:                    0.005     0.005   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                14.624     0.002   0.0% |
   Scalapack redistribute:                   0.021     0.021   0.0% |
   blocked summation:                       14.601    14.601   0.1% |
  Potential matrix:                          0.290     0.290   0.0% |
  SparseAtomicCorrection:                    0.043     0.043   0.0% |
  Sum over cells:                            0.206     0.206   0.0% |
 LCAO to grid:                             392.510   392.510   1.7% ||
 Set positions (LCAO WFS):                   3.311     0.059   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.062     0.062   0.0% |
  ST tci:                                    0.586     0.586   0.0% |
  Scalapack redistribute:                    0.078     0.078   0.0% |
  blocked summation:                         2.326     2.326   0.0% |
  mktci:                                     0.196     0.196   0.0% |
PWDescriptor:                                0.576     0.576   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                               21415.141   697.871   3.1% ||
 Davidson:                               16482.740  4354.121  19.2% |-------|
  Apply H:                                1453.818  1423.437   6.3% |--|
   HMM T:                                   30.381    30.381   0.1% |
  Subspace diag:                          2734.710     0.200   0.0% |
   calc_h_matrix:                         1935.829   505.616   2.2% ||
    Apply H:                              1430.213  1396.455   6.2% |-|
     HMM T:                                 33.757    33.757   0.1% |
   diagonalize:                             87.778    87.778   0.4% |
   rotate_psi:                             710.904   710.904   3.1% ||
  calc. matrices:                         5998.146  3186.875  14.0% |-----|
   Apply H:                               2811.270  2751.895  12.1% |----|
    HMM T:                                  59.375    59.375   0.3% |
  diagonalize:                             634.900   634.900   2.8% ||
  rotate_psi:                             1307.046  1307.046   5.8% |-|
 Density:                                 1707.945     0.015   0.0% |
  Atomic density matrices:                   7.480     7.480   0.0% |
  Mix:                                     882.660   882.660   3.9% |-|
  Multipole moments:                         0.306     0.306   0.0% |
  Pseudo density:                          817.483   817.470   3.6% ||
   Symmetrize density:                       0.013     0.013   0.0% |
 Hamiltonian:                             2433.721     4.368   0.0% |
  Atomic:                                  119.742    54.900   0.2% |
   XC Correction:                           64.842    64.842   0.3% |
  Calculate atomic Hamiltonians:           747.888   747.888   3.3% ||
  Communicate:                              27.220    27.220   0.1% |
  Poisson:                                   1.709     1.709   0.0% |
  XC 3D grid:                             1532.794   218.280   1.0% |
   VdW-DF integral:                       1314.514    59.507   0.3% |
    Convolution:                            93.293    93.293   0.4% |
    FFT:                                    44.880    44.880   0.2% |
    gather:                                482.783   482.783   2.1% ||
    hmm1:                                   29.224    29.224   0.1% |
    hmm2:                                   67.683    67.683   0.3% |
    iFFT:                                   48.116    48.116   0.2% |
    potential:                             489.024     6.833   0.0% |
     collect:                               70.751    70.751   0.3% |
     p1:                                   223.635   223.635   1.0% |
     p2:                                    97.611    97.611   0.4% |
     sum:                                   90.195    90.195   0.4% |
    splines:                                 0.003     0.003   0.0% |
 Orthonormalize:                            92.865     0.007   0.0% |
  calc_s_matrix:                            12.552    12.552   0.1% |
  inverse-cholesky:                          4.211     4.211   0.0% |
  projections:                              57.208    57.208   0.3% |
  rotate_psi_s:                             18.887    18.887   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     149.847   149.847   0.7% |
-------------------------------------------------------------------
Total:                                             22694.690 100.0%

Memory usage: 1.54 GiB
Date: Sun Oct  9 07:03:36 2022
