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

User:   thorkong@node024.cluster
Date:   Fri Oct 14 12:31:31 2022
Arch:   x86_64
Pid:    109894
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: -3316874.228935

Spin-paired calculation

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

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 66642, 66743
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=2x2, blocksize=64
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 45*42*196 grid
  Fine grid: 90*84*392 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 90*84*392 grid
  Using the BEEF-vdW Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 249.36 MiB
  Calculator: 1152.51 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: 1092.39 MiB
      Arrays psit_nG: 514.30 MiB
      Eigensolver: 558.32 MiB
      Projections: 2.65 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: 78
Number of atomic orbitals: 1158
Number of bands in calculation: 505
Number of valence electrons: 834
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:39:54 -6013.034446
iter:   2 12:41:10 -7172.176457  +1.55  -0.83
iter:   3 12:42:23 -5856.573763  +1.57  -0.58
iter:   4 12:43:37 -5831.075116  -0.25  -1.05
iter:   5 12:44:50 -6104.837653  -0.03  -1.12
iter:   6 12:46:04 -5719.245004  -0.92  -0.88
iter:   7 12:47:17 -5739.025860  -1.67  -1.42
iter:   8 12:48:30 -5744.449044  -1.41  -1.33
iter:   9 12:49:44 -5687.858143  -1.42  -1.36
iter:  10 12:50:58 -5682.349533  -2.11  -1.59
iter:  11 12:52:11 -5678.644347  -2.48  -1.60
iter:  12 12:53:24 -5677.877825  -1.64  -1.63
iter:  13 12:54:56 -5679.961720  -2.04  -1.69
iter:  14 12:56:22 -5675.717085  -1.77  -1.69
iter:  15 12:57:35 -5674.332931  -2.42  -1.75
iter:  16 12:58:48 -5674.800861  -2.64  -1.78
iter:  17 13:00:02 -5675.074000  -2.24  -1.83
iter:  18 13:01:15 -5674.911324c -2.83  -1.99
iter:  19 13:02:28 -5674.461538  -2.43  -2.15
iter:  20 13:03:47 -5674.646651  -3.83  -2.09
iter:  21 13:05:13 -5674.415785c -4.52  -2.08
iter:  22 13:06:39 -5673.344811  -3.06  -2.10
iter:  23 13:07:51 -5673.050474  -3.08  -2.37
iter:  24 13:09:04 -5673.384007c -3.04  -2.44
iter:  25 13:10:17 -5673.279522c -4.47  -2.35
iter:  26 13:11:31 -5673.268108c -4.68  -2.39
iter:  27 13:12:44 -5672.961071c -3.88  -2.39
iter:  28 13:13:57 -5672.931480c -4.21  -2.60
iter:  29 13:15:11 -5672.939404c -4.07  -2.66
iter:  30 13:16:25 -5672.890373c -3.78  -2.68
iter:  31 13:17:51 -5672.884647c -4.56  -2.92
iter:  32 13:19:27 -5672.872216c -4.42  -2.98
iter:  33 13:20:40 -5672.869710c -5.20  -3.20
iter:  34 13:21:55 -5672.874785c -5.33  -3.31
iter:  35 13:23:23 -5672.875986c -5.65  -3.25
iter:  36 13:24:36 -5672.874644c -5.20  -3.28
iter:  37 13:25:49 -5672.873366c -5.50  -3.48
iter:  38 13:27:02 -5672.871108c -5.55  -3.46
iter:  39 13:28:29 -5672.870827c -6.66  -3.88
iter:  40 13:29:52 -5672.870897c -6.09  -3.85
iter:  41 13:31:10 -5672.871027c -6.86  -4.05c
iter:  42 13:32:25 -5672.870945c -7.28  -4.16c
iter:  43 13:33:39 -5672.871135c -6.40  -4.17c
iter:  44 13:34:53 -5672.871164c -7.00  -4.25c
iter:  45 13:36:10 -5672.871138c -7.80c -4.63c

Converged after 45 iterations.

Dipole moment: (-70.555884, 13.701136, 0.103549) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +546.287874
Potential:     -603.815487
External:        +0.000000
XC:            -5614.110325
Entropy (-ST):   -0.766218
Local:           -0.850091
--------------------------
Free energy:   -5673.254247
Extrapolated:  -5672.871138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.27886    1.21212
  0   416      0.28414    1.18676
  0   417      0.38886    0.67737
  0   418      0.45515    0.41762

  1   415     -0.01330    1.93237
  1   416      0.02339    1.90383
  1   417      0.13496    1.73286
  1   418      0.21316    1.49593


Fermi level: 0.32194

No gap

Forces in eV/Ang:
  0 Cu    0.09519    0.00367   -0.77451
  1 Cu    0.01665    0.09477    0.23327
  2 Cu   -0.01704    0.08293    0.18539
  3 Cu    0.14569   -0.01877   -0.78878
  4 Cu   -0.02878   -0.00510   -0.15542
  5 Cu    0.01102   -0.00269    0.01376
  6 Cu   -0.01427   -0.00530    0.04857
  7 Cu    0.00379    0.00115   -0.15333
  8 Cu   -0.00119   -0.00181   -0.02699
  9 Cu   -0.00771   -0.00299    0.02325
 10 Cu    0.00749   -0.00487    0.00903
 11 Cu   -0.00736   -0.00545   -0.06849
 12 Cu    0.00462   -0.00055   -0.04973
 13 Cu    0.00531   -0.00424    0.04521
 14 Cu   -0.00495   -0.00417    0.02149
 15 Cu    0.00017   -0.00736   -0.01987
 16 Cu   -0.00699   -0.00161   -0.03205
 17 Cu   -0.00608   -0.00303    0.02990
 18 Cu    0.00330   -0.00539    0.03994
 19 Cu   -0.00322    0.00772   -0.06215
 20 Cu    0.00807   -0.02820   -0.11252
 21 Cu   -0.11531   -0.00215    0.17006
 22 Cu    0.10628   -0.00303    0.16965
 23 Cu    0.00545    0.09505   -0.18374
 24 Cu    0.12158   -0.02089   -0.19627
 25 Cu    0.01762   -0.10349    0.23519
 26 Cu   -0.00540   -0.10016    0.18455
 27 Cu   -0.00875   -0.01121   -0.02443
 28 Cu    0.00141    0.01245   -0.08515
 29 Cu    0.00917    0.00427    0.03074
 30 Cu   -0.01152    0.00597    0.04916
 31 Cu   -0.00517    0.00914   -0.04465
 32 Cu   -0.00533    0.00390   -0.04608
 33 Cu    0.00627   -0.00200    0.03551
 34 Cu   -0.00079    0.00588    0.01984
 35 Cu   -0.00025    0.00321   -0.04548
 36 Cu   -0.00087    0.00078   -0.03543
 37 Cu    0.00124    0.00139    0.03152
 38 Cu   -0.00753    0.00306    0.05651
 39 Cu   -0.00703    0.00534   -0.00832
 40 Cu   -0.00987    0.00335   -0.01325
 41 Cu   -0.01010    0.00637    0.13129
 42 Cu   -0.00668    0.00139    0.17133
 43 Cu   -0.00181   -0.00896   -0.05662
 44 Cu   -0.00076    0.02155   -0.13116
 45 Cu   -0.11973    0.00022    0.41660
 46 Cu    0.10502   -0.01440    0.77710
 47 Cu    0.00924   -0.09615   -0.21015
 48 Cu    0.00101   -0.02927    0.14056
 49 Cu   -0.09504   -0.00332   -0.76947
 50 Cu    0.02509   -0.00449   -0.13893
 51 Cu    0.00312    0.01205    0.05833
 52 Cu    0.00106   -0.00123    0.03538
 53 Cu    0.00890   -0.00248   -0.06071
 54 Cu   -0.00389    0.00157   -0.03641
 55 Cu    0.00022   -0.00401    0.04271
 56 Cu   -0.00054   -0.01170    0.08147
 57 Cu    0.01085   -0.00325   -0.05561
 58 Cu   -0.01595    0.09713   -0.23509
 59 Cu    0.00900    0.00364    0.01450
 60 Cu   -0.00807    0.01746    0.13588
 61 Cu   -0.10920   -0.01202   -0.19152
 62 Cu    0.00837    0.00416   -0.03027
 63 Cu    0.00243   -0.00767    0.06166
 64 Cu   -0.00531    0.00148    0.05057
 65 Cu    0.00585    0.00408   -0.02448
 66 Cu    0.00799    0.00326   -0.02502
 67 Cu    0.00681    0.00573    0.06504
 68 Cu    0.01773    0.00665    0.14477
 69 Cu    0.01296    0.00485   -0.05099
 70 Cu   -0.00875   -0.10570   -0.25272
 71 Cu   -0.13352    0.00201    0.75535
 72 Cl    0.01746    0.01611   -0.39368
 73 Cl   -0.01991    0.01342    0.44408
 74 Cl    3.40568    0.10548   -0.47598
 75 Cl   -2.28264   -0.02267    0.74658
 76 Cl    2.14184    0.08920    0.84874
 77 Cl   -3.25810   -0.09221   -0.68557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.898783   -0.008799   10.034910    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.592003    1.863121   11.276222    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.200843    1.846630   11.306453    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.286135   -0.010560   10.039143    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276176    0.003322   12.617732    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203309    1.862356   13.924508    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585634    1.852467   13.924016    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889620    0.003612   12.620313    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895397   -0.000376   15.227892    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587799    1.851211   16.547208    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202027    1.852213   16.546252    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277381    0.001417   15.232472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278480    0.000851   17.847938    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205037    1.850528   19.173953    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584170    1.852278   19.172334    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894611    0.001897   17.848628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893830    0.012593   20.466838    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583851    1.855468   21.822247    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205854    1.855129   21.824162    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277133    0.003546   20.465903    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282725    0.006679   23.103579    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.226170    1.841800   24.440446    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.561576    1.843832   24.434504    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895885   -0.002695   23.069154    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.871543    3.709568    9.951348    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.593000    5.535675   11.293855    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201727    5.552388   11.320912    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277313    3.707045   10.091851    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277677    3.696585   12.625272    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204005    5.539960   13.925081    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.584632    5.549677   13.924194    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891678    3.697020   12.568311    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892698    3.701633   15.218160    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587122    5.551478   16.545753    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203027    5.549916   16.543541    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277637    3.700013   15.226083    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278297    3.700916   17.842555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202298    5.552380   19.164499    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586844    5.550689   19.165366    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895685    3.699643   17.845684    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894460    3.689939   20.467877    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580558    5.548154   21.768754    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207975    5.548148   21.772995    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277408    3.698719   20.464988    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282359    3.693632   23.118795    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.197387    5.557412   24.336487    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.591312    5.555334   24.352863    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.896219    3.702386   23.086798    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815961    1.855565   11.275035    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.506767   -0.007820   10.039499    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.518027    0.003595   12.622782    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820408    1.853429   13.927557    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819272    1.851103   16.549711    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510988    0.001269   15.226255    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510580    0.000525   17.846102    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820040    1.852027   19.165998    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820063    1.854987   21.766735    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.513054    0.002493   20.467727    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.505179    0.014310   23.098218    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820045    1.843499   24.300063    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.814135    5.543067   11.289542    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.535239    3.707591    9.957333    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513945    3.696459   12.570607    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820507    5.548395   13.926236    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819189    5.551331   16.544045    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513471    3.699823   15.219876    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509952    3.700813   17.844978    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820224    5.550948   19.159412    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820876    5.547100   21.774121    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511980    3.699456   20.468378    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505135    3.685871   23.116071    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.812149    5.559832   24.350854    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.888833    1.791009   26.278744    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.207704    3.654456    8.116609    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.585800    5.596205   26.273960    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.476166   -0.147642    8.134194    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.433373   -0.041138    8.140133    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.698415    5.484712   26.261776    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:38:36 -5681.813464  -1.85
iter:   2 13:40:03 -5684.340712  -1.57  -1.76
iter:   3 13:41:44 -5676.990484  -1.93  -1.85
iter:   4 13:43:09 -5677.509565  -2.57  -2.11
iter:   5 13:44:22 -5674.586906  -3.28  -2.08
iter:   6 13:45:36 -5674.532529  -4.25  -2.77
iter:   7 13:46:50 -5674.502482c -3.51  -2.84
iter:   8 13:48:08 -5674.473716c -4.29  -3.02
iter:   9 13:49:44 -5674.468483c -4.33  -3.21
iter:  10 13:51:21 -5674.476044c -4.74  -3.32
iter:  11 13:52:59 -5674.469275c -5.15  -3.29
iter:  12 13:54:24 -5674.467261c -5.42  -3.54
iter:  13 13:55:53 -5674.465456c -5.40  -3.63
iter:  14 13:57:16 -5674.465131c -5.39  -3.76
iter:  15 13:58:30 -5674.464900c -6.00  -3.90
iter:  16 13:59:44 -5674.464799c -6.13  -4.01c
iter:  17 14:00:57 -5674.464493c -6.31  -4.02c
iter:  18 14:02:09 -5674.464465c -6.75  -4.21c
iter:  19 14:03:26 -5674.464495c -6.88  -4.31c
iter:  20 14:05:04 -5674.464474c -7.28  -4.42c
iter:  21 14:06:29 -5674.464503c -6.97  -4.47c
iter:  22 14:07:52 -5674.464480c -7.88c -4.73c

Converged after 22 iterations.

Dipole moment: (-70.790356, 13.007207, -0.028192) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +546.313009
Potential:     -604.921628
External:        +0.000000
XC:            -5614.655154
Entropy (-ST):   -0.709673
Local:           -0.845870
--------------------------
Free energy:   -5674.819317
Extrapolated:  -5674.464480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.32595    1.13273
  0   416      0.33117    1.10701
  0   417      0.43261    0.62026
  0   418      0.49064    0.40205

  1   415     -0.09665    1.97787
  1   416      0.02424    1.92776
  1   417      0.10450    1.84567
  1   418      0.24136    1.50536


Fermi level: 0.35265

No gap

Forces in eV/Ang:
  0 Cu    0.06503    0.00153   -0.51372
  1 Cu    0.02290    0.02089    0.15286
  2 Cu   -0.01233    0.00924    0.12540
  3 Cu   -0.14637    0.01621   -0.18612
  4 Cu   -0.02898   -0.00405   -0.19690
  5 Cu    0.00872   -0.01181    0.00761
  6 Cu   -0.01107   -0.01447    0.03432
  7 Cu    0.00157   -0.00099   -0.15982
  8 Cu   -0.00031   -0.00124   -0.02132
  9 Cu   -0.00271   -0.00128    0.01429
 10 Cu    0.00267   -0.00150    0.00014
 11 Cu   -0.00649   -0.00572   -0.05792
 12 Cu    0.00234   -0.00346   -0.03872
 13 Cu    0.00273   -0.00169    0.02765
 14 Cu   -0.00354   -0.00279    0.01184
 15 Cu    0.00183   -0.00359   -0.00598
 16 Cu   -0.00665   -0.01271   -0.02187
 17 Cu   -0.02071   -0.00407    0.01455
 18 Cu    0.00293   -0.00519    0.01474
 19 Cu   -0.00367    0.00329   -0.04880
 20 Cu    0.01236   -0.08029   -0.07869
 21 Cu    0.01224    0.00160    0.02161
 22 Cu   -0.02550    0.00008    0.01559
 23 Cu   -0.00222    0.02537   -0.11050
 24 Cu   -0.02754   -0.01333   -0.00012
 25 Cu    0.02869   -0.03078    0.15366
 26 Cu   -0.00700   -0.02051    0.11598
 27 Cu   -0.01238   -0.01095   -0.00135
 28 Cu   -0.00956    0.00838   -0.04403
 29 Cu    0.00725    0.01453    0.01989
 30 Cu   -0.01234    0.01629    0.04069
 31 Cu   -0.00188    0.00509   -0.01865
 32 Cu   -0.00279    0.00157   -0.02748
 33 Cu    0.00305   -0.00203    0.02536
 34 Cu   -0.00127    0.00359    0.00751
 35 Cu   -0.00038    0.00434   -0.03012
 36 Cu   -0.00042    0.00312   -0.02463
 37 Cu    0.00099    0.00101    0.02353
 38 Cu   -0.00709    0.00220    0.05430
 39 Cu   -0.00191    0.00089    0.00213
 40 Cu   -0.00867    0.01306   -0.00901
 41 Cu   -0.02956    0.00572    0.17674
 42 Cu    0.00055    0.00185    0.12020
 43 Cu   -0.00233   -0.00383   -0.04107
 44 Cu    0.00348    0.07320   -0.09719
 45 Cu   -0.04481   -0.00043    0.61463
 46 Cu   -0.22889    0.00509    0.09443
 47 Cu    0.00291   -0.02827   -0.13618
 48 Cu   -0.00278   -0.07934    0.08817
 49 Cu    0.31739    0.00882    0.08801
 50 Cu    0.02573   -0.00411   -0.17427
 51 Cu    0.00304    0.00582    0.04304
 52 Cu    0.00096   -0.00262    0.02583
 53 Cu    0.00674   -0.00182   -0.05236
 54 Cu   -0.00353    0.00174   -0.02446
 55 Cu    0.00148   -0.00369    0.03146
 56 Cu    0.01172   -0.01037    0.04369
 57 Cu    0.01132   -0.01500   -0.04177
 58 Cu   -0.01925    0.03167   -0.15084
 59 Cu    0.01201    0.00388    0.00497
 60 Cu   -0.01100    0.06531    0.08483
 61 Cu    0.04274   -0.00622    0.00482
 62 Cu    0.01808    0.00163   -0.01923
 63 Cu    0.00499   -0.00209    0.05032
 64 Cu   -0.00144    0.00319    0.04011
 65 Cu    0.00346    0.00328   -0.01001
 66 Cu    0.00238    0.00125   -0.01251
 67 Cu    0.00696    0.00525    0.05996
 68 Cu    0.03218    0.00539    0.19481
 69 Cu    0.01151    0.01596   -0.03524
 70 Cu   -0.01414   -0.03590   -0.16421
 71 Cu    0.05546   -0.00472    0.33800
 72 Cl    0.02350    0.00618   -0.12912
 73 Cl   -0.02565    0.00764    0.08426
 74 Cl    1.37300    0.03636   -0.38078
 75 Cl   -1.08178   -0.01643    0.18740
 76 Cl    0.84702    0.03791    0.01346
 77 Cl   -1.15270   -0.03450   -0.23401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.907581   -0.008618    9.965821    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.595414    1.864754   11.296727    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.199156    1.846591   11.323386    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.259644   -0.007578   10.023553    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272002    0.002758   12.588624    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204521    1.860488   13.925489    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584099    1.850215   13.928689    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889806    0.003430   12.597192    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895369   -0.000544   15.224930    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587502    1.851059   16.549098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202321    1.852059   16.546107    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276463    0.000589   15.224333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278775    0.000299   17.842570    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205381    1.850333   19.177607    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583688    1.851902   19.173858    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894905    0.001450   17.848026    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892878    0.010558   20.463880    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580599    1.854863   21.824057    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.206268    1.854386   21.825815    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276597    0.003936   20.459128    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.284584   -0.005844   23.092882    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.230302    1.842099   24.440797    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.555457    1.843902   24.433885    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895423   -0.000339   23.054611    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.864809    3.707790    9.954975    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.597335    5.532597   11.314454    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200689    5.550917   11.336330    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.275465    3.705474   10.092085    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276098    3.697715   12.619699    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.205012    5.542242   13.927742    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.582840    5.552213   13.929892    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891468    3.697678   12.566109    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892344    3.701816   15.214551    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587501    5.551185   16.549214    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202834    5.550390   16.544393    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277580    3.700659   15.222034    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278245    3.701409   17.839211    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202436    5.552519   19.167738    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585832    5.550990   19.173141    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895506    3.699688   17.846184    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893235    3.691998   20.466659    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.575942    5.548965   21.795036    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208188    5.548423   21.789344    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277062    3.698263   20.459366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282939    3.705126   23.105437    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.192330    5.557338   24.428624    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.552166    5.556429   24.353771    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.896520    3.699578   23.068573    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815490    1.843216   11.286751    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.560109   -0.006325   10.068097    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.521742    0.003011   12.597045    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820845    1.854150   13.933468    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819408    1.850701   16.553251    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511918    0.001019   15.218874    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510079    0.000780   17.842804    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820276    1.851502   19.170316    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.821977    1.853519   21.772321    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.514691    0.000116   20.461973    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.502347    0.017651   23.078075    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.821829    1.844063   24.300601    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.812497    5.553355   11.300802    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.544213    3.706804    9.961675    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.516728    3.696647   12.568045    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821273    5.548198   13.933267    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819054    5.551823   16.549623    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513924    3.700281   15.218704    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510191    3.700955   17.843410    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821228    5.551695   19.167947    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.825776    5.547851   21.803088    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513611    3.701960   20.463599    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.502999    3.682001   23.094082    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.823642    5.559028   24.391745    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.892327    1.791714   26.265077    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.203906    3.655448    8.122050    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.745637    5.600154   26.220927    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.342786   -0.149891    8.150776    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.531219   -0.036635    8.126551    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.571635    5.480819   26.236486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:09:47 -5678.851403  -1.89
iter:   2 14:11:04 -5686.135319  -1.81  -1.99
iter:   3 14:12:23 -5685.900785  -1.89  -1.82
iter:   4 14:13:48 -5675.581962  -2.42  -1.78
iter:   5 14:15:02 -5675.015709  -3.77  -2.46
iter:   6 14:16:15 -5674.988353  -4.10  -2.84
iter:   7 14:17:29 -5674.954753c -3.66  -2.83
iter:   8 14:18:45 -5674.936448c -4.23  -3.05
iter:   9 14:19:59 -5674.929148c -4.70  -3.21
iter:  10 14:21:17 -5674.929809c -4.42  -3.35
iter:  11 14:22:31 -5674.926268c -5.05  -3.54
iter:  12 14:23:56 -5674.925035c -5.31  -3.63
iter:  13 14:25:10 -5674.924639c -6.14  -3.74
iter:  14 14:26:39 -5674.925021c -5.53  -3.84
iter:  15 14:28:25 -5674.924423c -5.80  -3.86
iter:  16 14:29:37 -5674.924271c -6.12  -3.99
iter:  17 14:30:49 -5674.924332c -6.60  -4.22c
iter:  18 14:32:02 -5674.924133c -6.18  -4.30c
iter:  19 14:33:15 -5674.924133c -7.44c -4.58c

Converged after 19 iterations.

Dipole moment: (-70.621631, 13.143719, 0.068311) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +549.860695
Potential:     -608.292708
External:        +0.000000
XC:            -5615.311610
Entropy (-ST):   -0.698375
Local:           -0.831324
--------------------------
Free energy:   -5675.273321
Extrapolated:  -5674.924133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.37425    1.12220
  0   416      0.38804    1.05383
  0   417      0.48432    0.59676
  0   418      0.53803    0.39814

  1   415     -0.05462    1.97876
  1   416      0.06641    1.93049
  1   417      0.14290    1.85637
  1   418      0.28142    1.52772


Fermi level: 0.39882

No gap

Forces in eV/Ang:
  0 Cu    0.10535   -0.00569   -0.39566
  1 Cu    0.01896   -0.03551    0.02456
  2 Cu   -0.02130   -0.01785    0.00098
  3 Cu   -0.17900    0.04384    0.31438
  4 Cu    0.00378   -0.00353   -0.03146
  5 Cu    0.00256   -0.02217    0.00056
  6 Cu   -0.00408   -0.02704    0.00804
  7 Cu   -0.00493   -0.00430   -0.10885
  8 Cu    0.00118    0.00016   -0.02475
  9 Cu    0.00068   -0.00205   -0.00095
 10 Cu   -0.00123   -0.00118   -0.00484
 11 Cu   -0.00291   -0.00190   -0.03697
 12 Cu    0.00161   -0.00442   -0.01803
 13 Cu    0.00015    0.00032    0.00711
 14 Cu    0.00247   -0.00115   -0.00538
 15 Cu    0.00118   -0.00260   -0.00421
 16 Cu   -0.00459   -0.02181   -0.00733
 17 Cu   -0.01963   -0.00565   -0.00975
 18 Cu   -0.00652   -0.00575   -0.03491
 19 Cu   -0.00172   -0.01473   -0.01311
 20 Cu   -0.03116    0.03126   -0.04189
 21 Cu    0.03583    0.00382   -0.06304
 22 Cu   -0.03706    0.00197   -0.05443
 23 Cu    0.03078   -0.03922    0.00804
 24 Cu    0.00967   -0.01063    0.00468
 25 Cu    0.01881    0.03528    0.01457
 26 Cu   -0.02094    0.01657   -0.00841
 27 Cu   -0.00600   -0.00864    0.03398
 28 Cu   -0.01268    0.00247    0.00090
 29 Cu    0.00167    0.02326    0.00613
 30 Cu   -0.00279    0.02833    0.01410
 31 Cu    0.00675   -0.00016    0.03907
 32 Cu    0.00054    0.00056   -0.00831
 33 Cu    0.00364    0.00046    0.01114
 34 Cu   -0.00140    0.00199    0.00167
 35 Cu    0.00239    0.00204   -0.00289
 36 Cu   -0.00076    0.00399   -0.00698
 37 Cu   -0.00162   -0.00000    0.01260
 38 Cu   -0.00129    0.00051    0.04157
 39 Cu    0.00092    0.00160    0.00243
 40 Cu   -0.00604    0.02160   -0.00382
 41 Cu    0.00096    0.00247   -0.00235
 42 Cu    0.00141    0.00318    0.14420
 43 Cu   -0.00308    0.01491   -0.00879
 44 Cu   -0.02991   -0.03074   -0.05352
 45 Cu   -0.12331   -0.00324    0.22359
 46 Cu   -0.27376    0.01853   -0.42283
 47 Cu    0.02893    0.04026   -0.00593
 48 Cu    0.03670    0.08136    0.08058
 49 Cu   -0.05818    0.00243   -0.11745
 50 Cu   -0.00227   -0.00373    0.06269
 51 Cu    0.00241   -0.01347    0.00717
 52 Cu    0.00112   -0.00353    0.00597
 53 Cu    0.00131    0.00007   -0.04008
 54 Cu   -0.00219   -0.00081   -0.01166
 55 Cu   -0.00209   -0.00174    0.00163
 56 Cu    0.01593   -0.00750   -0.00508
 57 Cu    0.00770   -0.02501   -0.01514
 58 Cu   -0.02925   -0.04644   -0.01578
 59 Cu    0.01160    0.00348   -0.04047
 60 Cu    0.03761   -0.08214    0.07254
 61 Cu   -0.01193   -0.00763   -0.00286
 62 Cu    0.01621   -0.00034    0.01149
 63 Cu    0.00111    0.01468    0.01182
 64 Cu   -0.00183    0.00398    0.01723
 65 Cu   -0.00247    0.00192    0.00377
 66 Cu    0.00033    0.00223   -0.00078
 67 Cu    0.00410    0.00275    0.03628
 68 Cu   -0.00100    0.00247    0.07527
 69 Cu    0.00980    0.02434   -0.01097
 70 Cu   -0.02764    0.04402   -0.02833
 71 Cu    0.50618   -0.02658   -0.78106
 72 Cl    0.02163    0.00058   -0.02854
 73 Cl   -0.02318    0.01057    0.12551
 74 Cl    0.11284    0.03283    0.80049
 75 Cl   -0.25811   -0.03177   -0.29918
 76 Cl    0.35890    0.02056    0.16180
 77 Cl   -0.19781   -0.02615    0.36698

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.923375   -0.009178    9.890418    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.599069    1.861492   11.308644    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.196004    1.844575   11.331051    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.227718   -0.001315   10.051929    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270568    0.002109   12.572115    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.205350    1.857159   13.925990    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.582956    1.846166   13.931680    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889333    0.002864   12.574626    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895489   -0.000600   15.220820    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587445    1.850760   16.549835    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202314    1.851857   16.545498    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275726    0.000005   15.216539    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279088   -0.000444   17.838145    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205552    1.850281   19.180038    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583751    1.851604   19.173933    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895170    0.000957   17.847282    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891937    0.007196   20.461734    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576941    1.853958   21.823768    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205718    1.853407   21.822623    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276164    0.002452   20.454630    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.281902   -0.007895   23.083391    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.236160    1.842663   24.433875    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.548576    1.844154   24.427502    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.898686   -0.003696   23.049025    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.862920    3.705800    9.957088    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.601383    5.535188   11.325288    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197868    5.552115   11.342264    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.273965    3.703800   10.096013    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.273967    3.698497   12.617310    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.205649    5.545878   13.929619    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581727    5.556533   13.934021    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892134    3.697953   12.569526    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892247    3.701962   15.212004    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588081    5.551106   16.552013    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202591    5.550826   16.544963    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277823    3.701176   15.219902    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278136    3.702078   17.836933    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202315    5.552581   19.170602    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585235    5.551182   19.181289    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895528    3.699889   17.846679    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892008    3.695347   20.465685    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573996    5.549605   21.806476    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208441    5.548903   21.812883    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276561    3.699738   20.455868    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279828    3.706777   23.093450    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.176174    5.556941   24.494841    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.503932    5.559002   24.306647    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.899914    3.702851   23.059772    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819416    1.846886   11.301059    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.577261   -0.005387   10.067477    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.523142    0.002331   12.592644    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821311    1.852955   13.936912    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819596    1.850124   16.555502    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512480    0.000916   15.211069    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509608    0.000801   17.840019    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820146    1.851072   19.172426    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.824623    1.852020   21.774244    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.516289   -0.003759   20.457700    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.497791    0.013919   23.067307    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.823931    1.844706   24.296283    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.816005    5.548679   11.313999    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.546845    3.705593    9.963257    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.519792    3.696692   12.568196    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821739    5.549762   13.937734    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818787    5.552490   16.554052    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513848    3.700701   15.218605    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510335    3.701270   17.842622    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822138    5.552337   19.175838    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827845    5.548465   21.824468    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.515442    3.705817   20.460231    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.498934    3.685225   23.081078    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.885757    5.555676   24.322041    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.896320    1.792094   26.255731    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.199602    3.657081    8.138670    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.829894    5.605624   26.287459    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.254084   -0.154472    8.124547    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.615456   -0.032304    8.138856    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.492527    5.476129   26.266489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:35:10 -5675.918502  -1.97
iter:   2 14:36:22 -5676.071927  -2.98  -2.47
iter:   3 14:37:33 -5675.999905c -2.98  -2.34
iter:   4 14:38:46 -5675.167544  -3.16  -2.35
iter:   5 14:39:58 -5675.141734  -3.71  -2.84
iter:   6 14:41:15 -5675.089377c -3.97  -2.93
iter:   7 14:42:29 -5675.085118c -4.40  -3.17
iter:   8 14:44:02 -5675.085069c -4.69  -3.23
iter:   9 14:45:15 -5675.086636c -4.69  -3.31
iter:  10 14:46:29 -5675.078415c -5.24  -3.34
iter:  11 14:47:42 -5675.077125c -5.18  -3.69
iter:  12 14:48:55 -5675.076326c -5.63  -3.70
iter:  13 14:50:21 -5675.076550c -5.71  -3.94
iter:  14 14:51:33 -5675.076440c -6.00  -3.91
iter:  15 14:52:46 -5675.076305c -6.23  -3.95
iter:  16 14:54:05 -5675.076126c -5.92  -4.06c
iter:  17 14:55:18 -5675.076019c -6.63  -4.31c
iter:  18 14:56:48 -5675.075926c -6.55  -4.31c
iter:  19 14:58:33 -5675.075903c -6.91  -4.43c
iter:  20 14:59:55 -5675.075911c -7.32  -4.67c
iter:  21 15:01:07 -5675.075909c -7.75c -4.79c

Converged after 21 iterations.

Dipole moment: (-69.941464, 13.459470, -0.047871) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +547.282999
Potential:     -606.269448
External:        +0.000000
XC:            -5614.894647
Entropy (-ST):   -0.695586
Local:           -0.847020
--------------------------
Free energy:   -5675.423702
Extrapolated:  -5675.075909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.34115    1.12447
  0   416      0.36263    1.01775
  0   417      0.45197    0.59555
  0   418      0.50631    0.39522

  1   415     -0.07695    1.97648
  1   416      0.02849    1.93395
  1   417      0.10973    1.85709
  1   418      0.24703    1.53400


Fermi level: 0.36618

No gap

Forces in eV/Ang:
  0 Cu   -0.05212   -0.01314   -0.27015
  1 Cu    0.03070   -0.03927   -0.06179
  2 Cu   -0.00520   -0.03217   -0.06182
  3 Cu    0.15655    0.01697    0.06608
  4 Cu    0.01385   -0.00313    0.13294
  5 Cu   -0.00471   -0.01610   -0.00766
  6 Cu    0.00091   -0.02279   -0.01188
  7 Cu   -0.00502   -0.00531   -0.06395
  8 Cu    0.00169    0.00190   -0.01953
  9 Cu    0.00097   -0.00239   -0.00897
 10 Cu   -0.00093   -0.00205   -0.00663
 11 Cu   -0.00302    0.00082   -0.00325
 12 Cu    0.00135   -0.00468    0.00368
 13 Cu   -0.00135    0.00110   -0.00856
 14 Cu    0.00147   -0.00011   -0.00795
 15 Cu   -0.00058   -0.00163    0.00035
 16 Cu    0.00367   -0.01899    0.01206
 17 Cu    0.00708   -0.00464   -0.02685
 18 Cu   -0.00749   -0.00449   -0.05079
 19 Cu   -0.00064   -0.01044    0.00283
 20 Cu   -0.00821    0.22669   -0.09580
 21 Cu    0.00448    0.00417   -0.05154
 22 Cu    0.01499    0.00234   -0.02749
 23 Cu    0.02386   -0.02896    0.07010
 24 Cu   -0.03205   -0.00521    0.08228
 25 Cu    0.02432    0.04563   -0.07840
 26 Cu   -0.00671    0.03289   -0.06624
 27 Cu    0.01478   -0.00572    0.03233
 28 Cu    0.01735    0.00033    0.04675
 29 Cu   -0.00468    0.01488   -0.00792
 30 Cu    0.00364    0.02242   -0.01121
 31 Cu    0.00515   -0.00054    0.04719
 32 Cu    0.00174   -0.00097    0.00831
 33 Cu    0.00181    0.00256    0.00137
 34 Cu   -0.00020    0.00197   -0.00175
 35 Cu    0.00118    0.00037    0.00852
 36 Cu    0.00055    0.00437    0.01079
 37 Cu   -0.00099   -0.00083    0.01918
 38 Cu   -0.00070   -0.00048    0.00149
 39 Cu    0.00042    0.00203    0.00512
 40 Cu    0.00352    0.01799    0.00988
 41 Cu    0.02232    0.00154   -0.18808
 42 Cu    0.00514    0.00249    0.08377
 43 Cu   -0.00335    0.00966    0.00344
 44 Cu    0.00300   -0.21921   -0.09707
 45 Cu    0.04130   -0.00234    0.34811
 46 Cu    0.35150   -0.01010    0.19200
 47 Cu    0.01837    0.03329    0.06963
 48 Cu   -0.01268    0.12482    0.06216
 49 Cu   -0.04413    0.00486    0.23860
 50 Cu   -0.00697   -0.00378    0.09072
 51 Cu    0.00514   -0.00569    0.00316
 52 Cu    0.00017   -0.00449   -0.00940
 53 Cu    0.00134    0.00137    0.00776
 54 Cu   -0.00000   -0.00199   -0.00153
 55 Cu    0.00044   -0.00036   -0.00945
 56 Cu   -0.00946   -0.00416   -0.03246
 57 Cu   -0.00267   -0.02591    0.01122
 58 Cu   -0.03244   -0.04932    0.07805
 59 Cu   -0.00929    0.00295   -0.03965
 60 Cu   -0.00290   -0.11197    0.04494
 61 Cu    0.00914   -0.00583    0.05062
 62 Cu   -0.01282    0.00037    0.03442
 63 Cu    0.00170    0.00500    0.00286
 64 Cu   -0.00132    0.00491   -0.00244
 65 Cu   -0.00240    0.00016    0.00609
 66 Cu   -0.00017    0.00215    0.00807
 67 Cu    0.00295    0.00039    0.00940
 68 Cu   -0.02965    0.00097   -0.21128
 69 Cu   -0.00041    0.02441    0.01178
 70 Cu   -0.03486    0.04497    0.06610
 71 Cu   -0.43855   -0.00429    0.30470
 72 Cl    0.01503   -0.00064   -0.06660
 73 Cl   -0.01013    0.00967    0.00462
 74 Cl    0.19958    0.00483   -0.27384
 75 Cl   -0.04012   -0.01178   -0.07488
 76 Cl   -0.04167    0.00589   -0.24880
 77 Cl   -0.12789    0.00317   -0.14896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.923824   -0.010587    9.843022    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.602980    1.856562   11.306023    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.194494    1.840847   11.327122    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.231613    0.002358   10.069873    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.271560    0.001625   12.579917    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.205147    1.854593   13.925410    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.582720    1.842755   13.931387    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.888691    0.002186   12.562035    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895689   -0.000438   15.217742    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587537    1.850445   16.549162    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202203    1.851611   16.544674    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275241   -0.000082   15.213922    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279304   -0.001109   17.837212    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205467    1.850378   19.179902    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583939    1.851511   19.173135    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895197    0.000662   17.847094    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891987    0.004363   20.462240    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576437    1.853243   21.821099    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204812    1.852690   21.816725    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275982    0.000935   20.453683    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.280069    0.012634   23.071947    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.238581    1.843232   24.426499    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.547667    1.844458   24.422556    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.902058   -0.007765   23.054327    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.859584    3.704720    9.965304    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.604806    5.540539   11.320760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196294    5.555711   11.337388    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.274870    3.702769   10.100386    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.274850    3.698738   12.621069    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.205392    5.548421   13.929409    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581762    5.559994   13.934146    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892860    3.697960   12.575215    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892394    3.701913   15.212073    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588430    5.551328   16.552932    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202496    5.551131   16.544945    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278023    3.701359   15.220166    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278150    3.702689   17.837300    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202173    5.552520   19.173174    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585018    5.551189   19.183908    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895591    3.700139   17.847304    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.891958    3.698082   20.466306    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.575576    5.549926   21.792008    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208994    5.549288   21.827984    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276096    3.701185   20.455271    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278935    3.686845   23.081147    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.174427    5.556587   24.545021    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.520303    5.558976   24.306099    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.902791    3.707310   23.064091    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819721    1.860253   11.311123    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.576640   -0.004685   10.088031    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.522789    0.001777   12.600826    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821920    1.851952   13.938070    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819671    1.849530   16.555240    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512746    0.001019   15.209396    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509468    0.000614   17.839083    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820125    1.850916   19.172058    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.824624    1.851189   21.771614    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.516527   -0.007385   20.457533    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.493362    0.007810   23.071803    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.823747    1.845173   24.291072    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.817118    5.536236   11.322128    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548238    3.704679    9.968365    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.519585    3.696728   12.571543    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822018    5.550804   13.939172    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818582    5.553150   16.555087    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513572    3.700840   15.219208    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510351    3.701568   17.843178    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822675    5.552559   19.179030    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.825622    5.548728   21.811355    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.515969    3.709291   20.460386    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.494419    3.690792   23.083794    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.868112    5.554109   24.321289    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.898927    1.792121   26.247420    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.197346    3.658485    8.144420    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.866579    5.607734   26.290261    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.227701   -0.157063    8.106572    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.634901   -0.030527    8.120725    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.462243    5.475011   26.265968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:03:04 -5675.354714  -2.67
iter:   2 15:04:37 -5675.356266  -3.41  -2.68
iter:   3 15:06:06 -5675.300349c -3.71  -2.67
iter:   4 15:07:18 -5675.166563c -4.45  -2.74
iter:   5 15:08:31 -5675.154130c -4.02  -3.10
iter:   6 15:09:44 -5675.148034c -4.78  -3.31
iter:   7 15:11:02 -5675.147250c -5.10  -3.53
iter:   8 15:12:19 -5675.147683c -5.10  -3.61
iter:   9 15:13:32 -5675.146931c -5.91  -3.85
iter:  10 15:14:45 -5675.146147c -5.60  -3.97
iter:  11 15:16:02 -5675.146020c -6.13  -4.04c
iter:  12 15:17:15 -5675.146052c -6.30  -4.17c
iter:  13 15:18:28 -5675.146092c -6.65  -4.30c
iter:  14 15:19:40 -5675.145974c -6.79  -4.26c
iter:  15 15:20:53 -5675.145962c -6.70  -4.44c
iter:  16 15:22:07 -5675.145959c -7.70c -4.64c

Converged after 16 iterations.

Dipole moment: (-70.164664, 13.364615, -0.000194) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +546.927367
Potential:     -606.038644
External:        +0.000000
XC:            -5614.838571
Entropy (-ST):   -0.696498
Local:           -0.847862
--------------------------
Free energy:   -5675.494208
Extrapolated:  -5675.145959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.34438    1.11802
  0   416      0.36498    1.01558
  0   417      0.45135    0.60621
  0   418      0.50732    0.39812

  1   415     -0.07439    1.97633
  1   416      0.03018    1.93409
  1   417      0.11015    1.85906
  1   418      0.25167    1.52422


Fermi level: 0.36810

No gap

Forces in eV/Ang:
  0 Cu   -0.04672   -0.01310   -0.22185
  1 Cu    0.02073   -0.02246   -0.05492
  2 Cu   -0.00580   -0.02162   -0.05373
  3 Cu    0.19686    0.00093   -0.07393
  4 Cu   -0.00291   -0.00103    0.10688
  5 Cu   -0.00909   -0.00642   -0.01547
  6 Cu    0.00982   -0.00685   -0.01741
  7 Cu    0.00340   -0.00341   -0.04820
  8 Cu    0.00097    0.00042   -0.01303
  9 Cu    0.00064   -0.00313   -0.00825
 10 Cu   -0.00089   -0.00238   -0.00418
 11 Cu   -0.00097   -0.00013    0.02723
 12 Cu    0.00035   -0.00293    0.00682
 13 Cu    0.00073   -0.00031   -0.00870
 14 Cu    0.00181   -0.00043   -0.00313
 15 Cu    0.00012   -0.00231   -0.00031
 16 Cu    0.01389   -0.00331    0.01416
 17 Cu    0.05951   -0.00147   -0.05048
 18 Cu   -0.00093   -0.00214   -0.02346
 19 Cu    0.00052    0.01454   -0.02236
 20 Cu    0.00373    0.03226   -0.03502
 21 Cu    0.00092    0.00488   -0.04807
 22 Cu    0.03139    0.00213   -0.00880
 23 Cu    0.00890   -0.01893    0.05651
 24 Cu   -0.00780   -0.00342    0.05360
 25 Cu    0.01455    0.02688   -0.06905
 26 Cu   -0.00581    0.01997   -0.05530
 27 Cu    0.02821   -0.00476    0.01667
 28 Cu    0.04839    0.00219    0.04651
 29 Cu   -0.00899    0.00398   -0.01561
 30 Cu    0.01128    0.00521   -0.01902
 31 Cu    0.00014    0.00238    0.01903
 32 Cu   -0.00094    0.00011    0.00950
 33 Cu    0.00029    0.00392   -0.00356
 34 Cu   -0.00049    0.00258    0.00043
 35 Cu    0.00343    0.00075    0.01015
 36 Cu    0.00026    0.00290    0.00952
 37 Cu   -0.00054    0.00004    0.01679
 38 Cu    0.00096   -0.00004   -0.04092
 39 Cu    0.00050    0.00279    0.00467
 40 Cu    0.01412    0.00186    0.01397
 41 Cu   -0.00797    0.00387   -0.06050
 42 Cu   -0.00192    0.00067    0.05091
 43 Cu   -0.00106   -0.01669   -0.02138
 44 Cu    0.00894   -0.03396   -0.03978
 45 Cu    0.05349   -0.00137    0.22442
 46 Cu    0.11012   -0.00174   -0.06673
 47 Cu    0.00701    0.01971    0.05700
 48 Cu   -0.00920    0.05322    0.04299
 49 Cu   -0.12287    0.00169    0.01777
 50 Cu    0.00327   -0.00269    0.06562
 51 Cu    0.00109    0.00880    0.01513
 52 Cu    0.00042   -0.00158   -0.00715
 53 Cu    0.00044    0.00039    0.03246
 54 Cu    0.00026   -0.00337    0.00600
 55 Cu   -0.00177   -0.00091   -0.00781
 56 Cu   -0.06005   -0.00097   -0.05658
 57 Cu   -0.01543   -0.00468    0.01620
 58 Cu   -0.01822   -0.02902    0.06842
 59 Cu   -0.03768    0.00442   -0.00844
 60 Cu   -0.00173   -0.04324    0.02583
 61 Cu   -0.01417   -0.00437    0.02324
 62 Cu   -0.04436    0.00306    0.04178
 63 Cu   -0.00077   -0.00987    0.01349
 64 Cu    0.00056    0.00191   -0.00355
 65 Cu   -0.00217   -0.00007    0.00403
 66 Cu    0.00007    0.00315    0.00836
 67 Cu    0.00040    0.00038   -0.03435
 68 Cu    0.00816    0.00132   -0.09762
 69 Cu   -0.01434    0.00283    0.01523
 70 Cu   -0.02047    0.02566    0.05983
 71 Cu   -0.21558   -0.00556    0.08451
 72 Cl    0.02235   -0.00150   -0.04952
 73 Cl   -0.02288    0.00984    0.04492
 74 Cl    0.04050    0.00667   -0.04021
 75 Cl   -0.06141   -0.00052    0.06810
 76 Cl    0.02541    0.00784   -0.01093
 77 Cl    0.01940   -0.00301    0.11193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.919832   -0.013961    9.754358    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610104    1.848483   11.297522    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.191696    1.834010   11.316933    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.260510    0.006526   10.076346    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.271318    0.000967   12.599641    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203612    1.850944   13.922412    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584023    1.838304   13.928852    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.888758    0.000998   12.539649    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896020   -0.000272   15.212414    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587700    1.849613   16.547442    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201965    1.850983   16.543237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.274571   -0.000309   15.215100    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279582   -0.002249   17.836711    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205583    1.850374   19.178868    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584400    1.851301   19.172071    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895304   -0.000058   17.846747    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894243    0.001087   20.464544    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585719    1.852292   21.810336    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203924    1.851601   21.807927    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275845    0.002154   20.447983    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278868    0.030947   23.056022    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.241955    1.844611   24.411275    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.550730    1.845099   24.415992    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.906631   -0.014688   23.066436    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.855404    3.702923    9.980861    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.610628    5.549502   11.308250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.193530    5.561971   11.325861    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.280068    3.700837   10.107185    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.283442    3.699475   12.631178    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203792    5.551701   13.926969    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.583502    5.564255   13.931891    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893528    3.698451   12.583152    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892301    3.701935   15.213179    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588848    5.552145   16.553590    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202284    5.551893   16.545140    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278822    3.701743   15.221616    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278178    3.703770   17.838659    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201955    5.552503   19.178522    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584898    5.551233   19.180403    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895732    3.700841   17.848672    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894119    3.701034   20.468941    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.574660    5.550982   21.774948    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.209081    5.549776   21.852651    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.275482    3.699539   20.450227    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279152    3.668511   23.063192    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.178745    5.556016   24.634088    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.537582    5.559335   24.280924    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.906744    3.714597   23.074837    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819292    1.879170   11.328791    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.559261   -0.003682   10.105212    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.523498    0.000772   12.616589    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822623    1.852555   13.942350    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819842    1.848720   16.554364    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513135    0.001128   15.212101    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509305   -0.000100   17.838853    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819765    1.850546   19.170955    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.814663    1.850104   21.760326    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.514350   -0.011547   20.459230    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.486120   -0.002303   23.084200    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.817485    1.846421   24.285110    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.818427    5.519426   11.335228    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.547467    3.703016    9.976405    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512376    3.697303   12.581158    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822183    5.550130   13.943608    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818487    5.554084   16.556235    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512986    3.701022   15.220306    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510403    3.702395   17.844832    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.823322    5.552931   19.176987    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826184    5.549285   21.791136    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.514228    3.713021   20.462350    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.486846    3.699838   23.092961    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834753    5.551249   24.317252    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.905591    1.791956   26.231265    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.190733    3.661541    8.159887    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.916069    5.611583   26.302276    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.178861   -0.159982    8.099649    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.671716   -0.026956    8.109315    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.428828    5.472635   26.293833    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:24:05 -5675.738853  -2.28
iter:   2 15:25:19 -5675.563747  -2.93  -2.45
iter:   3 15:26:32 -5675.416757c -3.52  -2.55
iter:   4 15:27:50 -5675.233272c -4.10  -2.64
iter:   5 15:29:15 -5675.206479c -3.64  -2.89
iter:   6 15:30:29 -5675.194736c -4.57  -3.17
iter:   7 15:31:43 -5675.189709c -4.44  -3.35
iter:   8 15:33:07 -5675.191967c -4.94  -3.53
iter:   9 15:34:46 -5675.190189c -5.59  -3.66
iter:  10 15:35:59 -5675.188583c -5.29  -3.80
iter:  11 15:37:13 -5675.189095c -5.79  -3.90
iter:  12 15:38:26 -5675.188343c -6.01  -3.78
iter:  13 15:39:40 -5675.188270c -6.67  -4.08c
iter:  14 15:40:53 -5675.188148c -6.25  -4.10c
iter:  15 15:42:06 -5675.188142c -6.96  -4.22c
iter:  16 15:43:23 -5675.188115c -6.80  -4.26c
iter:  17 15:44:37 -5675.188148c -7.18  -4.35c
iter:  18 15:45:51 -5675.188144c -7.27  -4.36c
iter:  19 15:47:05 -5675.188109c -7.66c -4.38c

Converged after 19 iterations.

Dipole moment: (-71.073249, 13.513644, -0.015615) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +547.105683
Potential:     -606.244975
External:        +0.000000
XC:            -5614.861128
Entropy (-ST):   -0.699062
Local:           -0.838159
--------------------------
Free energy:   -5675.537641
Extrapolated:  -5675.188109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.35859    1.11361
  0   416      0.37763    1.01889
  0   417      0.45985    0.62675
  0   418      0.51884    0.40387

  1   415     -0.06049    1.97619
  1   416      0.04392    1.93382
  1   417      0.12095    1.86231
  1   418      0.27030    1.50467


Fermi level: 0.38141

No gap

Forces in eV/Ang:
  0 Cu   -0.00204   -0.00692   -0.01382
  1 Cu   -0.01205   -0.00086   -0.01566
  2 Cu    0.00542   -0.00531   -0.01932
  3 Cu   -0.07871    0.01194    0.15727
  4 Cu   -0.01829    0.00100   -0.03105
  5 Cu   -0.01328    0.00161   -0.01307
  6 Cu    0.02032    0.00779   -0.01173
  7 Cu    0.01027   -0.00162   -0.00252
  8 Cu    0.00154   -0.00203   -0.00694
  9 Cu    0.00294    0.00054   -0.00067
 10 Cu   -0.00258    0.00158    0.00253
 11 Cu    0.00588   -0.00135    0.05224
 12 Cu   -0.00045    0.01178   -0.00199
 13 Cu    0.00072   -0.00198   -0.00990
 14 Cu    0.01496   -0.00057   -0.01510
 15 Cu    0.00495    0.00260   -0.00428
 16 Cu    0.01412   -0.00089    0.01195
 17 Cu    0.04546    0.00047   -0.01766
 18 Cu    0.00718    0.00037    0.02493
 19 Cu    0.00365    0.01956   -0.02622
 20 Cu   -0.00761   -0.09834    0.02537
 21 Cu   -0.00975    0.00484   -0.02341
 22 Cu   -0.00769    0.00223   -0.02542
 23 Cu   -0.01573    0.00036    0.01725
 24 Cu    0.01079    0.00036    0.02427
 25 Cu   -0.01325    0.00082   -0.02075
 26 Cu    0.00662    0.00330   -0.01889
 27 Cu    0.00664   -0.00430    0.00744
 28 Cu    0.04295    0.00518    0.01372
 29 Cu   -0.01252   -0.00325   -0.01121
 30 Cu    0.01926   -0.00871   -0.01688
 31 Cu   -0.00415    0.00460   -0.02140
 32 Cu   -0.00072    0.00121    0.00486
 33 Cu    0.00259    0.00051   -0.01954
 34 Cu   -0.00277   -0.00139    0.00320
 35 Cu    0.01193    0.00032    0.01812
 36 Cu    0.00075   -0.01121   -0.01406
 37 Cu   -0.00172    0.00049    0.01321
 38 Cu    0.00669   -0.00027   -0.04557
 39 Cu    0.00445   -0.00208   -0.00366
 40 Cu    0.01443    0.00070    0.01481
 41 Cu   -0.01476    0.00172    0.01469
 42 Cu   -0.00974   -0.00154   -0.00705
 43 Cu    0.00460   -0.02035   -0.02774
 44 Cu   -0.00877    0.09520    0.02133
 45 Cu   -0.02058   -0.00216    0.05665
 46 Cu    0.02007   -0.01241    0.11884
 47 Cu   -0.01517    0.00008    0.02064
 48 Cu    0.00638   -0.09234   -0.01853
 49 Cu    0.03943    0.00238    0.03918
 50 Cu    0.01354   -0.00142   -0.02215
 51 Cu   -0.00430    0.02207    0.03054
 52 Cu   -0.00016    0.00974    0.01102
 53 Cu   -0.00566   -0.00147    0.04402
 54 Cu   -0.00379    0.00066    0.01482
 55 Cu   -0.01465   -0.00040   -0.02208
 56 Cu   -0.04555    0.00088   -0.00848
 57 Cu   -0.02037    0.00364    0.01895
 58 Cu    0.02345    0.00414    0.01998
 59 Cu   -0.00752    0.00478   -0.01119
 60 Cu    0.00365    0.08655   -0.02483
 61 Cu    0.00377   -0.00068    0.02044
 62 Cu   -0.04316    0.00632    0.02178
 63 Cu   -0.00353   -0.02198    0.02501
 64 Cu    0.00046   -0.01002   -0.00525
 65 Cu   -0.01130   -0.00024    0.01109
 66 Cu   -0.00445   -0.00121   -0.00098
 67 Cu   -0.00580   -0.00100   -0.05161
 68 Cu    0.02230    0.00016    0.04368
 69 Cu   -0.02122   -0.00459    0.01464
 70 Cu    0.02181   -0.00429    0.01709
 71 Cu    0.08260   -0.00748   -0.14406
 72 Cl    0.01715   -0.00424    0.01760
 73 Cl   -0.01270    0.00868   -0.01416
 74 Cl   -0.05336    0.00921    0.12993
 75 Cl    0.06488   -0.01398   -0.16617
 76 Cl   -0.04059    0.00479   -0.06979
 77 Cl   -0.00488    0.00960   -0.09814

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.918656   -0.015008    9.742878    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.609859    1.847617   11.294956    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.191899    1.832814   11.313903    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.258685    0.007864   10.088734    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.269587    0.000989   12.599671    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202192    1.850739   13.920819    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586061    1.838584   13.927420    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889736    0.000720   12.536982    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896195   -0.000437   15.211202    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587976    1.849555   16.547165    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201714    1.851041   16.543311    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275027   -0.000453   15.220192    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279571   -0.001317   17.836549    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205671    1.850188   19.177826    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585792    1.851225   19.170623    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895757    0.000084   17.846317    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895863    0.000725   20.465957    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591300    1.852242   21.807302    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204496    1.851520   21.809241    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276166    0.004213   20.444847    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278196    0.024015   23.056471    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.241196    1.845210   24.407611    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.550839    1.845373   24.413324    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.905662   -0.015294   23.069464    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.856014    3.702760    9.984795    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.610095    5.550481   11.304742    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.193854    5.562902   11.322753    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.281435    3.700235   10.108540    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.288609    3.700036   12.633722    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202436    5.551700   13.925596    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585500    5.563855   13.929991    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893196    3.698943   12.582016    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892211    3.702049   15.213786    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589119    5.552303   16.551870    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202014    5.551866   16.545466    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279994    3.701813   15.223438    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278251    3.702885   17.837601    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201780    5.552547   19.180371    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585493    5.551214   19.175533    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896139    3.700749   17.848503    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895761    3.701338   20.470649    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573156    5.551273   21.774233    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208185    5.549683   21.854630    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.275833    3.697346   20.447020    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278547    3.675134   23.063052    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.178009    5.555764   24.649497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.542816    5.558179   24.290344    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.905758    3.715280   23.078056    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819646    1.872940   11.329139    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.559972   -0.003369   10.109942    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524841    0.000529   12.616431    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822310    1.854724   13.945679    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819846    1.849511   16.555221    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512673    0.001007   15.216663    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508954   -0.000137   17.840213    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818405    1.850466   19.168834    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.809008    1.850080   21.758045    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512158   -0.011592   20.461230    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487427   -0.002945   23.087626    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.815830    1.847004   24.283587    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.818761    5.525421   11.334431    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.547502    3.702764    9.979020    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.507359    3.697960   12.584362    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821873    5.547954   13.946429    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818525    5.553282   16.555844    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511908    3.701016   15.221408    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510016    3.702393   17.844958    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822863    5.552878   19.171796    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.828342    5.549365   21.792184    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512007    3.712926   20.463972    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487956    3.700332   23.095755    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.835605    5.550324   24.307392    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.907936    1.791560   26.230525    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.188787    3.662689    8.160657    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.919403    5.612860   26.312295    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.177868   -0.161455    8.086283    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.673049   -0.026077    8.102416    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.422699    5.473214   26.287205    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:49:07 -5675.287315  -3.30
iter:   2 15:50:28 -5675.330321  -3.75  -2.87
iter:   3 15:51:59 -5675.260728c -4.00  -2.79
iter:   4 15:53:32 -5675.204910c -4.77  -2.95
iter:   5 15:55:11 -5675.200228c -4.50  -3.30
iter:   6 15:56:26 -5675.197892c -5.21  -3.56
iter:   7 15:57:39 -5675.197413c -5.76  -3.79
iter:   8 15:58:59 -5675.197567c -5.43  -3.87
iter:   9 16:00:32 -5675.197273c -6.35  -4.02c
iter:  10 16:01:53 -5675.197083c -6.09  -4.20c
iter:  11 16:03:06 -5675.197065c -6.77  -4.29c
iter:  12 16:04:29 -5675.197080c -6.80  -4.39c
iter:  13 16:05:45 -5675.197077c -7.50c -4.48c

Converged after 13 iterations.

Dipole moment: (-71.124165, 13.714804, 0.004888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +546.396112
Potential:     -605.642189
External:        +0.000000
XC:            -5614.731184
Entropy (-ST):   -0.699969
Local:           -0.869831
--------------------------
Free energy:   -5675.547061
Extrapolated:  -5675.197077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.35277    1.11623
  0   416      0.37142    1.02350
  0   417      0.45427    0.62801
  0   418      0.51395    0.40259

  1   415     -0.06458    1.97591
  1   416      0.03878    1.93373
  1   417      0.11667    1.86101
  1   418      0.26604    1.50083


Fermi level: 0.37612

No gap

Forces in eV/Ang:
  0 Cu   -0.01272   -0.00731   -0.03794
  1 Cu    0.00176   -0.00007   -0.00581
  2 Cu   -0.00223   -0.00241   -0.01135
  3 Cu    0.03129   -0.00643   -0.07628
  4 Cu    0.00516    0.00035    0.02416
  5 Cu   -0.00234   -0.00436   -0.00481
  6 Cu    0.00499   -0.00280   -0.00343
  7 Cu    0.00274   -0.00102   -0.00641
  8 Cu    0.00062   -0.00067   -0.00586
  9 Cu    0.00446   -0.00026   -0.00324
 10 Cu   -0.00164    0.00043    0.00003
 11 Cu    0.00232    0.00024    0.01482
 12 Cu    0.00026    0.00731   -0.00382
 13 Cu   -0.00083   -0.00063   -0.00151
 14 Cu    0.01117   -0.00010   -0.01146
 15 Cu    0.00327    0.00024   -0.00483
 16 Cu    0.00206   -0.00513    0.00474
 17 Cu   -0.00558   -0.00043    0.00422
 18 Cu    0.00269   -0.00009    0.02071
 19 Cu   -0.00080    0.00951   -0.01536
 20 Cu    0.00550   -0.03325    0.00544
 21 Cu   -0.01066    0.00318   -0.00614
 22 Cu   -0.00997    0.00113   -0.02343
 23 Cu   -0.00506   -0.00594    0.00817
 24 Cu    0.01673    0.00009   -0.00195
 25 Cu   -0.00134    0.00274   -0.01220
 26 Cu   -0.00138    0.00295   -0.01236
 27 Cu   -0.00859   -0.00335    0.01279
 28 Cu   -0.00181    0.00214   -0.00570
 29 Cu   -0.00200    0.00408   -0.00258
 30 Cu    0.00418    0.00335   -0.00771
 31 Cu   -0.00149    0.00167   -0.01643
 32 Cu    0.00135   -0.00012    0.00014
 33 Cu    0.00272    0.00078   -0.01325
 34 Cu   -0.00222   -0.00057    0.00388
 35 Cu    0.00848   -0.00106    0.00888
 36 Cu    0.00269   -0.00725   -0.01166
 37 Cu    0.00008   -0.00029    0.00580
 38 Cu    0.00068   -0.00036   -0.01845
 39 Cu    0.00274   -0.00007   -0.00285
 40 Cu    0.00209    0.00513    0.00620
 41 Cu    0.00214    0.00052    0.01606
 42 Cu   -0.00261   -0.00027    0.00730
 43 Cu    0.00008   -0.00961   -0.01859
 44 Cu    0.00444    0.03105    0.00015
 45 Cu    0.03026   -0.00006    0.02639
 46 Cu   -0.05364   -0.00217   -0.06411
 47 Cu   -0.00385    0.00471    0.00798
 48 Cu    0.00101   -0.01423    0.00966
 49 Cu   -0.02123    0.00097   -0.07392
 50 Cu   -0.00278   -0.00059    0.01529
 51 Cu   -0.00028    0.01034    0.02071
 52 Cu   -0.00254    0.00664    0.00836
 53 Cu   -0.00099   -0.00067    0.01555
 54 Cu   -0.00278   -0.00148    0.01049
 55 Cu   -0.00970    0.00062   -0.01046
 56 Cu    0.00450   -0.00050    0.00630
 57 Cu   -0.00305   -0.00501    0.01034
 58 Cu    0.00155   -0.00149    0.01174
 59 Cu    0.01135    0.00300   -0.01560
 60 Cu    0.00182    0.01410    0.00266
 61 Cu    0.00094   -0.00181    0.01182
 62 Cu    0.00260    0.00193   -0.00070
 63 Cu    0.00061   -0.00921    0.01600
 64 Cu   -0.00025   -0.00692   -0.00066
 65 Cu   -0.00956   -0.00048    0.01011
 66 Cu   -0.00472    0.00087    0.00083
 67 Cu   -0.00201   -0.00144   -0.01429
 68 Cu   -0.00324   -0.00049   -0.01252
 69 Cu   -0.00359    0.00419    0.00563
 70 Cu    0.00013    0.00146    0.00854
 71 Cu    0.00414   -0.00230    0.02247
 72 Cl    0.01111   -0.00243    0.00453
 73 Cl   -0.00898    0.00799    0.01207
 74 Cl   -0.01265    0.00480   -0.00045
 75 Cl   -0.00607    0.00098    0.03791
 76 Cl   -0.00492    0.00632    0.02342
 77 Cl    0.04349    0.00101    0.09536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.917198   -0.015937    9.736406    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610008    1.847283   11.293765    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.191757    1.832232   11.312066    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.260535    0.007735   10.086075    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.269778    0.001013   12.602027    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201661    1.850210   13.920052    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586959    1.838273   13.926803    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890165    0.000544   12.535672    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896301   -0.000530   15.210313    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588464    1.849527   16.546797    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201497    1.851102   16.543319    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275345   -0.000458   15.222584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279601   -0.000408   17.836120    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205597    1.850093   19.177431    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587184    1.851200   19.169147    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896171    0.000153   17.845762    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896361    0.000030   20.466722    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591676    1.852165   21.807194    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204838    1.851476   21.811313    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276164    0.005393   20.442867    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278427    0.020734   23.056654    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.240029    1.845646   24.406151    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.549764    1.845546   24.410320    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.905058   -0.016061   23.071042    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.857560    3.702718    9.985755    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.609887    5.551105   11.302715    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.193809    5.563490   11.320782    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.280828    3.699770   10.110184    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.289425    3.700359   12.633773    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201953    5.552163   13.925091    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586320    5.564200   13.928876    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893015    3.699195   12.580403    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892339    3.702058   15.213932    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589454    5.552399   16.550239    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201741    5.551796   16.545891    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.281060    3.701727   15.224706    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278523    3.701991   17.836243    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201740    5.552524   19.181373    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585694    5.551172   19.172980    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896497    3.700709   17.848189    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896265    3.702023   20.471608    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573244    5.551369   21.774544    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207774    5.549648   21.856003    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.275913    3.696137   20.444715    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278740    3.678210   23.062630    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.180452    5.555688   24.656434    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.541016    5.557616   24.288989    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.905235    3.715982   23.079660    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819822    1.870568   11.330215    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.558907   -0.003177   10.105950    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524827    0.000408   12.617972    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822236    1.856105   13.948329    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819607    1.850310   16.556207    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512468    0.000922   15.219026    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508603   -0.000269   17.841470    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.817175    1.850511   19.167310    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.808501    1.850003   21.758333    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511444   -0.012238   20.462645    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487816   -0.003379   23.089592    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.816761    1.847413   24.281493    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819016    5.527733   11.334589    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.547792    3.702525    9.980962    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506652    3.698280   12.584991    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821872    5.546680   13.948523    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818494    5.552453   16.555691    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510742    3.700970   15.222644    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509475    3.702461   17.845054    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822578    5.552730   19.169548    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.828255    5.549334   21.790453    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511243    3.713466   20.464864    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.488164    3.700722   23.097248    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834727    5.549892   24.308540    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.909471    1.791242   26.230700    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.187598    3.663710    8.161600    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.920195    5.613609   26.313100    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.177435   -0.161833    8.085095    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.672290   -0.025293    8.100972    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.424015    5.473512   26.292141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:07:42 -5675.208842  -4.02
iter:   2 16:08:57 -5675.212587  -4.89  -3.37
iter:   3 16:10:10 -5675.202150c -5.29  -3.28
iter:   4 16:11:24 -5675.200209c -5.04  -3.57
iter:   5 16:12:49 -5675.199910c -6.00  -3.87
iter:   6 16:14:02 -5675.199584c -5.98  -4.02c
iter:   7 16:15:15 -5675.199554c -6.86  -4.21c
iter:   8 16:16:34 -5675.199622c -6.38  -4.28c
iter:   9 16:17:48 -5675.199569c -6.97  -4.27c
iter:  10 16:19:02 -5675.199506c -7.26  -4.32c
iter:  11 16:20:15 -5675.199503c -7.59c -4.67c

Converged after 11 iterations.

Dipole moment: (-71.179753, 13.846513, 0.000545) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +546.378921
Potential:     -605.651083
External:        +0.000000
XC:            -5614.721767
Entropy (-ST):   -0.700246
Local:           -0.855450
--------------------------
Free energy:   -5675.549626
Extrapolated:  -5675.199503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.35297    1.11775
  0   416      0.37146    1.02583
  0   417      0.45464    0.62860
  0   418      0.51434    0.40295

  1   415     -0.06397    1.97588
  1   416      0.03977    1.93342
  1   417      0.11713    1.86107
  1   418      0.26686    1.49966


Fermi level: 0.37663

No gap

Forces in eV/Ang:
  0 Cu   -0.00484   -0.00552   -0.01171
  1 Cu    0.00166   -0.00432   -0.00334
  2 Cu   -0.00089   -0.00693   -0.00641
  3 Cu    0.00611   -0.00187   -0.02481
  4 Cu    0.00409    0.00025    0.00638
  5 Cu   -0.00034   -0.00053   -0.00493
  6 Cu    0.00156    0.00052   -0.00369
  7 Cu    0.00086   -0.00102   -0.01081
  8 Cu    0.00092    0.00006   -0.00353
  9 Cu    0.00405   -0.00078   -0.00499
 10 Cu   -0.00078   -0.00100   -0.00086
 11 Cu    0.00043    0.00125    0.00492
 12 Cu   -0.00019    0.00288   -0.00484
 13 Cu   -0.00084    0.00005    0.00682
 14 Cu    0.00708    0.00014   -0.00443
 15 Cu    0.00154   -0.00139   -0.00349
 16 Cu   -0.00051   -0.00001    0.00275
 17 Cu   -0.00543   -0.00038   -0.00087
 18 Cu    0.00046   -0.00018    0.01032
 19 Cu   -0.00072    0.00422   -0.00972
 20 Cu   -0.00105   -0.01978   -0.00200
 21 Cu   -0.00779    0.00239    0.00206
 22 Cu    0.00592    0.00100    0.00186
 23 Cu    0.00277   -0.00709    0.00824
 24 Cu    0.00244    0.00020    0.00241
 25 Cu    0.00040    0.00471   -0.00674
 26 Cu   -0.00032    0.00736   -0.00714
 27 Cu   -0.00451   -0.00335    0.01056
 28 Cu   -0.00386    0.00099   -0.00183
 29 Cu   -0.00005    0.00046   -0.00374
 30 Cu    0.00133    0.00006   -0.00743
 31 Cu    0.00022    0.00145   -0.01124
 32 Cu    0.00116   -0.00031   -0.00614
 33 Cu    0.00116    0.00088   -0.00756
 34 Cu   -0.00086    0.00066    0.00325
 35 Cu    0.00602   -0.00135    0.00039
 36 Cu    0.00269   -0.00313   -0.00755
 37 Cu   -0.00120   -0.00055    0.00278
 38 Cu   -0.00094   -0.00024   -0.00834
 39 Cu    0.00122    0.00127   -0.00084
 40 Cu   -0.00042   -0.00038    0.00348
 41 Cu    0.00136   -0.00020    0.00112
 42 Cu    0.00111    0.00006    0.01077
 43 Cu   -0.00025   -0.00463   -0.01264
 44 Cu   -0.00134    0.01861   -0.00661
 45 Cu    0.00197   -0.00066    0.01663
 46 Cu   -0.00966   -0.00415    0.01821
 47 Cu    0.00317    0.00623    0.00767
 48 Cu   -0.00022   -0.01500    0.00770
 49 Cu   -0.00262    0.00106   -0.02588
 50 Cu   -0.00109   -0.00074   -0.00119
 51 Cu    0.00076    0.00437    0.01147
 52 Cu   -0.00289    0.00319    0.00582
 53 Cu    0.00054   -0.00005    0.00872
 54 Cu   -0.00084   -0.00189    0.00615
 55 Cu   -0.00604    0.00123    0.00002
 56 Cu    0.00518   -0.00022   -0.00029
 57 Cu   -0.00006   -0.00008    0.00820
 58 Cu   -0.00167   -0.00428    0.00511
 59 Cu    0.00481    0.00246   -0.01455
 60 Cu   -0.00007    0.01512    0.00278
 61 Cu    0.00163   -0.00170    0.00686
 62 Cu    0.00408    0.00096   -0.00274
 63 Cu    0.00112   -0.00373    0.00766
 64 Cu    0.00013   -0.00355    0.00349
 65 Cu   -0.00659   -0.00027    0.00553
 66 Cu   -0.00337    0.00126    0.00298
 67 Cu    0.00100   -0.00161   -0.00566
 68 Cu   -0.00515   -0.00074   -0.00395
 69 Cu   -0.00029   -0.00090    0.00447
 70 Cu   -0.00238    0.00463    0.00206
 71 Cu    0.01312   -0.00270   -0.00013
 72 Cl    0.00046   -0.00195   -0.01645
 73 Cl   -0.00164    0.00804    0.00129
 74 Cl   -0.00428    0.00608    0.03207
 75 Cl   -0.00027   -0.00297   -0.01876
 76 Cl   -0.01040    0.00558   -0.02154
 77 Cl    0.01074    0.00374    0.00766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914902   -0.017925    9.722579    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610770    1.845726   11.291540    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.191372    1.830073   11.308631    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.263933    0.007793   10.082322    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270381    0.001033   12.605914    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200912    1.849440   13.918264    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588270    1.837862   13.925400    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890774    0.000125   12.531147    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896584   -0.000607   15.208528    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589580    1.849326   16.545554    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201145    1.850963   16.543115    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275697   -0.000288   15.225996    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279611    0.000879   17.834882    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205411    1.850001   19.178059    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589710    1.851180   19.166944    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896832   -0.000037   17.844651    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896991   -0.000813   20.468093    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592167    1.851972   21.806075    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205212    1.851333   21.814379    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276077    0.007329   20.438956    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278245    0.015250   23.055502    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.237872    1.846550   24.404015    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.549960    1.845924   24.407415    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.905164   -0.018310   23.074694    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.859018    3.702587    9.988354    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.610047    5.553022   11.298905    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.193618    5.565659   11.317021    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.279991    3.698643   10.113857    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.290514    3.700903   12.634350    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201295    5.552826   13.923781    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587549    5.564713   13.926408    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892905    3.699731   12.577544    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892623    3.702029   15.213153    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589985    5.552681   16.547481    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201328    5.551883   16.546830    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.283126    3.701465   15.226112    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279202    3.700679   17.833787    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201470    5.552418   19.183205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585772    5.551098   19.168824    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897054    3.700907   17.847841    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896910    3.702772   20.473321    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573353    5.551506   21.773757    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207521    5.549648   21.860625    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.275948    3.694073   20.440082    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278571    3.683315   23.060034    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.182761    5.555448   24.672278    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.540090    5.556303   24.291792    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.905431    3.718074   23.083175    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819957    1.866378   11.333424    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.557281   -0.002735   10.100640    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524850    0.000095   12.619764    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822305    1.858250   13.953068    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818944    1.851550   16.558064    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512350    0.000834   15.223063    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508116   -0.000724   17.843653    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.814967    1.850719   19.165728    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.807805    1.849828   21.757737    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510477   -0.013071   20.465478    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487625   -0.005084   23.093067    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.817865    1.848299   24.276764    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819325    5.531963   11.335841    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548357    3.701920    9.984532    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.505785    3.698815   12.585954    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822031    5.544728   13.952125    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818485    5.551134   16.556180    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.508519    3.700901   15.224780    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.508425    3.702764   17.845716    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822490    5.552358   19.166116    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827574    5.549228   21.787348    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510220    3.714008   20.466624    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487666    3.702370   23.099561    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834166    5.548811   24.308495    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.911462    1.790601   26.227067    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.185770    3.666195    8.163428    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.924512    5.615627   26.320376    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.173755   -0.163043    8.078339    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.672434   -0.023404    8.094007    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.423013    5.474328   26.296961    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:22:12 -5675.245374  -3.60
iter:   2 16:23:25 -5675.352157  -3.90  -3.01
iter:   3 16:24:39 -5675.207440c -4.30  -2.76
iter:   4 16:25:56 -5675.202833c -5.39  -3.38
iter:   5 16:27:11 -5675.201879c -5.18  -3.52
iter:   6 16:28:25 -5675.201348c -5.78  -3.83
iter:   7 16:29:44 -5675.201247c -6.34  -4.07c
iter:   8 16:30:59 -5675.201282c -6.81  -4.17c
iter:   9 16:32:14 -5675.201270c -6.68  -4.19c
iter:  10 16:33:28 -5675.201221c -7.25  -4.33c
iter:  11 16:35:03 -5675.201224c -7.17  -4.50c
iter:  12 16:36:20 -5675.201213c -7.43c -4.59c

Converged after 12 iterations.

Dipole moment: (-71.278766, 14.117780, -0.002202) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +546.164292
Potential:     -605.494817
External:        +0.000000
XC:            -5614.661097
Entropy (-ST):   -0.700525
Local:           -0.859329
--------------------------
Free energy:   -5675.551476
Extrapolated:  -5675.201213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.35351    1.11903
  0   416      0.37151    1.02959
  0   417      0.45484    0.63121
  0   418      0.51528    0.40249

  1   415     -0.06287    1.97582
  1   416      0.04109    1.93309
  1   417      0.11804    1.86094
  1   418      0.26850    1.49652


Fermi level: 0.37743

No gap

Forces in eV/Ang:
  0 Cu    0.00458   -0.00285    0.00903
  1 Cu   -0.00277   -0.00468    0.00496
  2 Cu    0.00384   -0.00546    0.00486
  3 Cu   -0.01141    0.00055   -0.00415
  4 Cu    0.00352    0.00062   -0.01216
  5 Cu    0.00526    0.00127   -0.00292
  6 Cu   -0.00362    0.00162   -0.00279
  7 Cu   -0.00109    0.00037   -0.00301
  8 Cu    0.00214   -0.00003   -0.00372
  9 Cu    0.00332   -0.00102   -0.00354
 10 Cu   -0.00002   -0.00199    0.00153
 11 Cu   -0.00234    0.00131   -0.01142
 12 Cu    0.00056   -0.00103   -0.00107
 13 Cu   -0.00043   -0.00020    0.01237
 14 Cu   -0.00083   -0.00047    0.00222
 15 Cu   -0.00020   -0.00163    0.00145
 16 Cu   -0.00498    0.00107    0.00334
 17 Cu   -0.01144   -0.00088    0.00949
 18 Cu   -0.00390   -0.00064    0.00357
 19 Cu    0.00053   -0.00576    0.00294
 20 Cu    0.00181    0.00810   -0.00409
 21 Cu    0.01585    0.00127   -0.00490
 22 Cu   -0.00921    0.00084   -0.00589
 23 Cu   -0.00099   -0.00556   -0.00065
 24 Cu   -0.00359   -0.00039   -0.00552
 25 Cu   -0.00273    0.00231    0.00444
 26 Cu    0.00469    0.00595    0.00423
 27 Cu   -0.00690   -0.00189    0.00833
 28 Cu   -0.01219   -0.00092   -0.00132
 29 Cu    0.00523   -0.00099   -0.00126
 30 Cu   -0.00366   -0.00096   -0.00291
 31 Cu    0.00249   -0.00013   -0.00377
 32 Cu    0.00195    0.00035   -0.01044
 33 Cu    0.00105    0.00050   -0.00063
 34 Cu   -0.00040    0.00143    0.00059
 35 Cu    0.00003   -0.00072   -0.00937
 36 Cu    0.00266    0.00065    0.00099
 37 Cu   -0.00082    0.00002    0.00354
 38 Cu   -0.00254    0.00045    0.00908
 39 Cu   -0.00006    0.00132    0.00110
 40 Cu   -0.00485   -0.00172    0.00352
 41 Cu    0.00332   -0.00062   -0.00328
 42 Cu   -0.00059    0.00058    0.00568
 43 Cu    0.00084    0.00517    0.00100
 44 Cu    0.00199   -0.00823   -0.00765
 45 Cu    0.00110   -0.00053   -0.01416
 46 Cu    0.00039   -0.00199    0.01768
 47 Cu   -0.00063    0.00447   -0.00269
 48 Cu   -0.00030   -0.00533    0.00685
 49 Cu    0.00448    0.00097   -0.01432
 50 Cu   -0.00033    0.00007   -0.00990
 51 Cu   -0.00010   -0.00455   -0.00159
 52 Cu   -0.00265   -0.00109    0.00250
 53 Cu    0.00201   -0.00032   -0.00736
 54 Cu   -0.00021   -0.00099    0.00445
 55 Cu    0.00073    0.00078    0.01018
 56 Cu    0.01430   -0.00034   -0.00030
 57 Cu    0.00348    0.00198    0.00177
 58 Cu   -0.00145   -0.00293    0.00276
 59 Cu    0.00812    0.00088   -0.00185
 60 Cu   -0.00094    0.00410    0.00524
 61 Cu   -0.00149   -0.00183   -0.00344
 62 Cu    0.01095   -0.00087   -0.00734
 63 Cu    0.00036    0.00457   -0.00222
 64 Cu    0.00008    0.00051    0.00472
 65 Cu   -0.00058    0.00086   -0.00194
 66 Cu   -0.00235    0.00058    0.00772
 67 Cu    0.00244   -0.00093    0.01151
 68 Cu   -0.00447   -0.00044   -0.00149
 69 Cu    0.00334   -0.00281    0.00107
 70 Cu   -0.00170    0.00368    0.00038
 71 Cu   -0.00379   -0.00083    0.03036
 72 Cl   -0.01585   -0.00033    0.01060
 73 Cl    0.01430    0.00657    0.01589
 74 Cl    0.02630    0.00326    0.00704
 75 Cl   -0.01290   -0.00416   -0.03997
 76 Cl    0.00110    0.00506   -0.02762
 77 Cl   -0.00624    0.00077    0.02758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914495   -0.019164    9.715948    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610862    1.844481   11.291200    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.191577    1.828481   11.307667    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.264050    0.007941   10.080200    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270988    0.001103   12.606211    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201140    1.849168   13.917120    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588490    1.837790   13.924481    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890949   -0.000031   12.528449    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896949   -0.000653   15.207230    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590449    1.849119   16.544624    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.200978    1.850686   16.543191    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275600   -0.000086   15.226285    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279685    0.001361   17.834164    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205286    1.849929   19.179675    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.590779    1.851112   19.166156    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897123   -0.000300   17.844298    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896755   -0.001145   20.469084    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591203    1.851775   21.806576    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204961    1.851185   21.816173    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276095    0.007612   20.437378    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278387    0.013420   23.054457    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.238751    1.847116   24.402287    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.548842    1.846194   24.405182    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.905073   -0.019976   23.076220    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.859316    3.702453    9.988994    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.609865    5.554170   11.297750    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194012    5.567292   11.315816    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278851    3.697899   10.116495    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.289741    3.701070   12.634466    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201559    5.553081   13.923063    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587723    5.564904   13.925009    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893124    3.699968   12.575851    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892962    3.702060   15.211666    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590358    5.552866   16.546168    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201085    5.552081   16.547329    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284079    3.701281   15.225743    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279799    3.700144   17.832747    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201265    5.552376   19.184507    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585533    5.551118   19.167929    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897310    3.701137   17.847808    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896692    3.702989   20.474510    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573699    5.551521   21.773357    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207306    5.549716   21.863643    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276057    3.693665   20.437982    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278728    3.684938   23.057900    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.183952    5.555279   24.679124    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.538751    5.555539   24.293717    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.905429    3.719545   23.084372    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820034    1.863884   11.335847    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.557166   -0.002413   10.096479    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524862   -0.000048   12.619487    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822320    1.858759   13.955160    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818361    1.852001   16.559220    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512516    0.000752   15.224059    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507854   -0.001036   17.845127    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.814028    1.850886   19.166097    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.808976    1.849690   21.757424    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510393   -0.013298   20.466920    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487345   -0.006211   23.094884    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819262    1.848813   24.274402    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819408    5.534324   11.337161    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548481    3.701426    9.985848    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506540    3.698973   12.585651    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822139    5.544314   13.953646    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818486    5.550586   16.556951    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.507438    3.700971   15.225551    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.507687    3.702967   17.846852    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822710    5.552100   19.165823    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826879    5.549145   21.786065    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510096    3.714011   20.467513    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487221    3.703542   23.100555    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834142    5.548185   24.311103    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.910756    1.790277   26.226623    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.186395    3.668070    8.166325    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.930463    5.616963   26.325016    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.169314   -0.164085    8.070948    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.673834   -0.021924    8.088216    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.421102    5.474698   26.303276    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:38:18 -5675.209540  -4.22
iter:   2 16:39:32 -5675.235080  -4.57  -3.39
iter:   3 16:40:46 -5675.202811c -4.98  -3.08
iter:   4 16:42:00 -5675.202111c -5.97  -3.76
iter:   5 16:43:13 -5675.201690c -5.68  -3.93
iter:   6 16:44:29 -5675.201601c -6.71  -4.22c
iter:   7 16:45:44 -5675.201580c -7.03  -4.36c
iter:   8 16:47:14 -5675.201569c -7.19  -4.47c
iter:   9 16:48:28 -5675.201616c -7.39  -4.62c
iter:  10 16:49:42 -5675.201561c -7.39  -4.40c
iter:  11 16:51:22 -5675.201565c -8.06c -4.85c

Converged after 11 iterations.

Dipole moment: (-71.300041, 14.246139, -0.002008) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +545.718815
Potential:     -605.129521
External:        +0.000000
XC:            -5614.571631
Entropy (-ST):   -0.700416
Local:           -0.869019
--------------------------
Free energy:   -5675.551773
Extrapolated:  -5675.201565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.35129    1.11843
  0   416      0.36900    1.03045
  0   417      0.45195    0.63356
  0   418      0.51330    0.40136

  1   415     -0.06517    1.97581
  1   416      0.03878    1.93306
  1   417      0.11563    1.86103
  1   418      0.26648    1.49531


Fermi level: 0.37509

No gap

Forces in eV/Ang:
  0 Cu   -0.00199   -0.00236    0.00135
  1 Cu   -0.00198   -0.00131   -0.00299
  2 Cu    0.00389   -0.00063   -0.00088
  3 Cu    0.00084   -0.00067   -0.02412
  4 Cu    0.00254   -0.00026   -0.01215
  5 Cu    0.00463    0.00191   -0.00092
  6 Cu   -0.00219    0.00156   -0.00247
  7 Cu   -0.00119   -0.00014    0.00614
  8 Cu    0.00109   -0.00010   -0.00357
  9 Cu    0.00051   -0.00018   -0.00271
 10 Cu    0.00093   -0.00085    0.00189
 11 Cu   -0.00057    0.00039   -0.01209
 12 Cu    0.00041   -0.00129   -0.00138
 13 Cu   -0.00187   -0.00075    0.00821
 14 Cu   -0.00429   -0.00105    0.00289
 15 Cu   -0.00121   -0.00058    0.00291
 16 Cu   -0.00323    0.00279    0.00013
 17 Cu   -0.00265   -0.00117    0.00328
 18 Cu   -0.00249   -0.00098   -0.00116
 19 Cu    0.00101   -0.00602    0.00516
 20 Cu   -0.00169    0.00418   -0.00351
 21 Cu    0.00073   -0.00014    0.01543
 22 Cu    0.00868    0.00057    0.00869
 23 Cu   -0.00209   -0.00010    0.00351
 24 Cu   -0.01265    0.00027    0.00018
 25 Cu   -0.00140   -0.00077   -0.00233
 26 Cu    0.00394    0.00087   -0.00104
 27 Cu   -0.00266   -0.00063    0.00190
 28 Cu   -0.00690   -0.00142   -0.00096
 29 Cu    0.00459   -0.00162   -0.00091
 30 Cu   -0.00263   -0.00113   -0.00049
 31 Cu    0.00234   -0.00067   -0.00242
 32 Cu    0.00148    0.00045   -0.00705
 33 Cu   -0.00043   -0.00027    0.00128
 34 Cu    0.00101    0.00051   -0.00146
 35 Cu   -0.00394    0.00011   -0.00674
 36 Cu    0.00111    0.00086    0.00044
 37 Cu   -0.00136    0.00054    0.00344
 38 Cu    0.00127    0.00082    0.00788
 39 Cu   -0.00097    0.00015   -0.00008
 40 Cu   -0.00322   -0.00342   -0.00078
 41 Cu   -0.00144   -0.00033   -0.00057
 42 Cu    0.00147    0.00083   -0.00670
 43 Cu    0.00163    0.00541    0.00467
 44 Cu   -0.00125   -0.00407   -0.00484
 45 Cu   -0.00759   -0.00059   -0.00296
 46 Cu    0.01989   -0.00211    0.04289
 47 Cu   -0.00200   -0.00042    0.00131
 48 Cu   -0.00214    0.00008   -0.00339
 49 Cu    0.00209    0.00080   -0.01274
 50 Cu   -0.00023   -0.00002   -0.00975
 51 Cu   -0.00122   -0.00707   -0.00623
 52 Cu   -0.00067   -0.00131    0.00023
 53 Cu    0.00099   -0.00032   -0.00910
 54 Cu    0.00069    0.00016    0.00065
 55 Cu    0.00522   -0.00056    0.00657
 56 Cu    0.00455   -0.00070   -0.00047
 57 Cu    0.00150    0.00254    0.00001
 58 Cu    0.00347   -0.00103    0.00071
 59 Cu    0.00063    0.00029   -0.00177
 60 Cu   -0.00228   -0.00083   -0.00265
 61 Cu    0.00446   -0.00151    0.00598
 62 Cu    0.00581   -0.00108   -0.00672
 63 Cu   -0.00040    0.00680   -0.00501
 64 Cu    0.00033    0.00109    0.00280
 65 Cu    0.00434    0.00081   -0.00275
 66 Cu   -0.00012   -0.00049    0.00370
 67 Cu   -0.00040    0.00030    0.00934
 68 Cu   -0.00056    0.00021    0.01126
 69 Cu    0.00114   -0.00298    0.00137
 70 Cu    0.00345    0.00144   -0.00066
 71 Cu   -0.00340   -0.00061    0.01364
 72 Cl   -0.00627   -0.00026   -0.02432
 73 Cl    0.01020    0.00527   -0.00899
 74 Cl   -0.00837    0.00416   -0.00525
 75 Cl   -0.00026    0.00058    0.02646
 76 Cl   -0.01140    0.00623    0.00449
 77 Cl    0.00971    0.00361   -0.03486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914644   -0.018710    9.718376    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610828    1.844937   11.291325    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.191502    1.829064   11.308020    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.264007    0.007886   10.080977    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.270766    0.001078   12.606102    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201056    1.849268   13.917539    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588410    1.837816   13.924818    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890885    0.000026   12.529436    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896816   -0.000636   15.207705    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590131    1.849195   16.544965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201039    1.850787   16.543163    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275635   -0.000160   15.226179    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279657    0.001185   17.834427    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205332    1.849955   19.179083    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.590387    1.851137   19.166445    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897017   -0.000204   17.844427    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896841   -0.001023   20.468721    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591556    1.851847   21.806393    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205053    1.851239   21.815516    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276089    0.007508   20.437956    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278335    0.014090   23.054839    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.238429    1.846908   24.402920    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.549251    1.846095   24.405999    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.905106   -0.019366   23.075661    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.859207    3.702502    9.988760    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.609932    5.553750   11.298173    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.193868    5.566695   11.316257    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.279268    3.698171   10.115529    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.290024    3.701009   12.634423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201462    5.552988   13.923326    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587659    5.564834   13.925521    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893044    3.699881   12.576471    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892838    3.702049   15.212210    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590221    5.552798   16.546648    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201174    5.552008   16.547146    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.283730    3.701349   15.225878    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279580    3.700340   17.833128    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201340    5.552392   19.184030    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585620    5.551110   19.168257    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897216    3.701053   17.847820    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896772    3.702910   20.474075    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573572    5.551515   21.773503    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207385    5.549692   21.862538    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276017    3.693815   20.438751    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278671    3.684344   23.058681    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.183516    5.555341   24.676618    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.539241    5.555819   24.293012    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.905430    3.719006   23.083934    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820006    1.864797   11.334960    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.557208   -0.002531   10.098002    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524858    0.000004   12.619588    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822315    1.858573   13.954394    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818574    1.851836   16.558797    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512456    0.000782   15.223694    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507950   -0.000922   17.844588    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.814372    1.850825   19.165962    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.808547    1.849740   21.757538    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510424   -0.013215   20.466392    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487448   -0.005798   23.094219    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.818750    1.848625   24.275266    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819378    5.533460   11.336678    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548436    3.701607    9.985367    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506263    3.698915   12.585762    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822100    5.544466   13.953089    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818486    5.550787   16.556669    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.507834    3.700945   15.225269    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.507957    3.702893   17.846436    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822629    5.552194   19.165931    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827134    5.549176   21.786535    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510142    3.714010   20.467188    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487384    3.703112   23.100191    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834151    5.548414   24.310148    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.911014    1.790396   26.226786    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.186166    3.667384    8.165264    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.928284    5.616474   26.323318    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.170939   -0.163704    8.073654    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.673322   -0.022466    8.090336    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.421801    5.474563   26.300964    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:53:38 -5675.204814  -4.99
iter:   2 16:54:54 -5675.215578  -4.94  -3.57
iter:   3 16:56:08 -5675.202028c -5.35  -3.27
iter:   4 16:57:22 -5675.201635c -6.59  -4.00
iter:   5 16:58:35 -5675.201557c -6.34  -4.29c
iter:   6 16:59:48 -5675.201556c -7.45c -4.65c

Converged after 6 iterations.

Dipole moment: (-71.291870, 14.198799, -0.001901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +545.759935
Potential:     -605.161847
External:        +0.000000
XC:            -5614.610031
Entropy (-ST):   -0.700468
Local:           -0.839380
--------------------------
Free energy:   -5675.551790
Extrapolated:  -5675.201556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.35237    1.11859
  0   416      0.37014    1.03027
  0   417      0.45322    0.63286
  0   418      0.51441    0.40134

  1   415     -0.06415    1.97583
  1   416      0.03988    1.93307
  1   417      0.11684    1.86090
  1   418      0.26746    1.49578


Fermi level: 0.37620

No gap

Forces in eV/Ang:
  0 Cu   -0.00091   -0.00490   -0.01015
  1 Cu   -0.00174   -0.00467    0.00059
  2 Cu    0.00455   -0.00454   -0.00036
  3 Cu    0.00049   -0.00056   -0.02219
  4 Cu    0.00337    0.00030   -0.01082
  5 Cu    0.00523    0.00108   -0.00295
  6 Cu   -0.00211    0.00144   -0.00298
  7 Cu   -0.00073   -0.00012   -0.00281
  8 Cu    0.00238   -0.00024   -0.00696
  9 Cu    0.00358   -0.00072   -0.00459
 10 Cu    0.00002   -0.00164    0.00198
 11 Cu   -0.00102    0.00111   -0.01077
 12 Cu    0.00067   -0.00009   -0.00289
 13 Cu   -0.00190   -0.00076    0.01338
 14 Cu   -0.00096   -0.00096    0.00057
 15 Cu   -0.00007   -0.00151    0.00132
 16 Cu   -0.00415    0.00153    0.00220
 17 Cu   -0.00717   -0.00111    0.00485
 18 Cu   -0.00335   -0.00080    0.00396
 19 Cu    0.00094   -0.00489    0.00033
 20 Cu   -0.00115   -0.00058   -0.00694
 21 Cu    0.00692    0.00130    0.00429
 22 Cu    0.00199    0.00104   -0.00172
 23 Cu   -0.00244   -0.00459    0.00304
 24 Cu   -0.00827   -0.00049    0.00079
 25 Cu   -0.00163    0.00203   -0.00078
 26 Cu    0.00513    0.00503   -0.00106
 27 Cu   -0.00557   -0.00192    0.01089
 28 Cu   -0.01007   -0.00085    0.00101
 29 Cu    0.00527   -0.00075   -0.00149
 30 Cu   -0.00261   -0.00043   -0.00329
 31 Cu    0.00285    0.00020   -0.00620
 32 Cu    0.00250    0.00049   -0.01162
 33 Cu    0.00117    0.00021   -0.00237
 34 Cu   -0.00018    0.00101    0.00024
 35 Cu   -0.00070   -0.00049   -0.00777
 36 Cu    0.00286   -0.00045   -0.00234
 37 Cu   -0.00184    0.00025    0.00642
 38 Cu    0.00005    0.00067    0.00579
 39 Cu    0.00011    0.00101   -0.00019
 40 Cu   -0.00405   -0.00236    0.00244
 41 Cu   -0.00062   -0.00073   -0.00170
 42 Cu    0.00056    0.00059    0.00417
 43 Cu    0.00172    0.00397   -0.00151
 44 Cu   -0.00085   -0.00001   -0.01064
 45 Cu   -0.00312   -0.00105    0.00918
 46 Cu    0.01188   -0.00362    0.03644
 47 Cu   -0.00214    0.00341    0.00099
 48 Cu   -0.00167   -0.00730    0.00556
 49 Cu   -0.00085    0.00107   -0.02273
 50 Cu    0.00053   -0.00009   -0.00987
 51 Cu   -0.00076   -0.00478    0.00064
 52 Cu   -0.00257   -0.00001    0.00386
 53 Cu    0.00135   -0.00055   -0.00643
 54 Cu   -0.00039   -0.00093    0.00511
 55 Cu    0.00205    0.00022    0.00767
 56 Cu    0.00990   -0.00056   -0.00259
 57 Cu    0.00187    0.00185    0.00276
 58 Cu    0.00231   -0.00369    0.00312
 59 Cu    0.00471    0.00121   -0.00769
 60 Cu   -0.00206    0.00601    0.00386
 61 Cu    0.00188   -0.00249    0.00706
 62 Cu    0.00870   -0.00064   -0.00605
 63 Cu    0.00019    0.00501    0.00028
 64 Cu    0.00019   -0.00055    0.00508
 65 Cu    0.00041    0.00098   -0.00042
 66 Cu   -0.00260    0.00026    0.00663
 67 Cu    0.00059   -0.00075    0.00797
 68 Cu   -0.00231   -0.00047    0.00544
 69 Cu    0.00135   -0.00297    0.00217
 70 Cu    0.00206    0.00465    0.00033
 71 Cu   -0.00631   -0.00164    0.02288
 72 Cl   -0.00421   -0.00114   -0.02472
 73 Cl    0.00830    0.00712   -0.00611
 74 Cl   -0.00244    0.00496   -0.00231
 75 Cl   -0.00319   -0.00030    0.01825
 76 Cl   -0.00573    0.00627   -0.00102
 77 Cl    0.00470    0.00433   -0.02671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.913371   -0.021744    9.705217    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610692    1.842170   11.290396    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192487    1.825663   11.305756    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.264743    0.007924   10.073251    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272311    0.001252   12.605609    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202026    1.848886   13.914993    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588768    1.837905   13.922664    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891211   -0.000297   12.524515    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897792   -0.000777   15.204334    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.592241    1.848751   16.542629    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.200702    1.850117   16.543592    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275457    0.000342   15.225912    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279876    0.002264   17.832686    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204806    1.849694   19.183606    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.592438    1.850878   19.164781    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897612   -0.000834   17.843862    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896011   -0.001458   20.470873    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589120    1.851355   21.807825    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204287    1.850883   21.819796    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276261    0.007673   20.434794    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278411    0.009259   23.052466    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.240309    1.848149   24.400571    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.547650    1.846741   24.401429    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.904381   -0.022962   23.079117    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.858965    3.702231    9.990128    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.609264    5.556048   11.295487    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195272    5.570247   11.313476    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276411    3.696549   10.121906    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.287535    3.701247   12.634744    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202515    5.553369   13.921750    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587836    5.565100   13.922357    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893758    3.700382   12.572129    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893802    3.702174   15.208087    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.591091    5.553156   16.543585    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200673    5.552449   16.548131    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.285521    3.700940   15.224548    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.281066    3.699098   17.830601    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200702    5.552354   19.187352    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585338    5.551228   19.166713    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897762    3.701563   17.847611    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895989    3.703030   20.476636    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573981    5.551448   21.773011    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207015    5.549868   21.868153    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276489    3.693297   20.434348    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278783    3.688665   23.053813    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.185559    5.554884   24.689994    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.537772    5.553847   24.300983    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.904926    3.722079   23.086592    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819948    1.858573   11.339783    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.556306   -0.001809   10.085900    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524955   -0.000272   12.618060    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822188    1.859145   13.958715    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.817162    1.852850   16.561578    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512846    0.000540   15.225198    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507366   -0.001615   17.848176    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.812759    1.851149   19.167200    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.811691    1.849432   21.756702    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510318   -0.013405   20.469647    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487587   -0.008251   23.098213    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.821939    1.849767   24.269608    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819285    5.539246   11.339204    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548994    3.700374    9.989174    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508534    3.699180   12.584515    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822300    5.544117   13.956234    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818517    5.549520   16.558613    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.505767    3.701183   15.226876    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.506193    3.703280   17.849277    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822960    5.551606   19.165755    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.825690    5.548949   21.785175    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.509867    3.713634   20.469274    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487163    3.705787   23.102320    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834109    5.547014   24.316666    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.909799    1.789576   26.222164    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.187998    3.671799    8.168887    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.935151    5.619600   26.332094    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.164703   -0.165475    8.064499    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.673403   -0.018924    8.081061    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.421746    5.476004   26.308535    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:01:50 -5675.226859  -3.54
iter:   2 17:03:03 -5675.240392  -4.14  -3.11
iter:   3 17:04:16 -5675.211253c -4.66  -3.05
iter:   4 17:05:31 -5675.202296c -5.57  -3.30
iter:   5 17:06:59 -5675.201883c -4.94  -3.60
iter:   6 17:08:14 -5675.201403c -6.16  -3.94
iter:   7 17:09:39 -5675.201260c -6.25  -4.04c
iter:   8 17:10:58 -5675.201267c -6.63  -4.16c
iter:   9 17:12:11 -5675.201256c -6.90  -4.29c
iter:  10 17:13:25 -5675.201304c -6.97  -4.50c
iter:  11 17:14:39 -5675.201259c -7.78c -4.43c

Converged after 11 iterations.

Dipole moment: (-71.324285, 14.474269, -0.003605) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +545.639568
Potential:     -605.095865
External:        +0.000000
XC:            -5614.529764
Entropy (-ST):   -0.699973
Local:           -0.865211
--------------------------
Free energy:   -5675.551245
Extrapolated:  -5675.201259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.35304    1.11784
  0   416      0.37010    1.03310
  0   417      0.45312    0.63556
  0   418      0.51573    0.39876

  1   415     -0.06394    1.97590
  1   416      0.04055    1.93297
  1   417      0.11730    1.86097
  1   418      0.26861    1.49340


Fermi level: 0.37672

No gap

Forces in eV/Ang:
  0 Cu   -0.00219    0.00148    0.02341
  1 Cu    0.00141    0.00385   -0.00643
  2 Cu   -0.00088    0.00440   -0.00096
  3 Cu   -0.01064    0.00292    0.01843
  4 Cu   -0.00061   -0.00176   -0.01522
  5 Cu    0.00182    0.00287    0.00185
  6 Cu   -0.00005    0.00096   -0.00278
  7 Cu   -0.00024   -0.00083    0.01534
  8 Cu   -0.00132    0.00032    0.00170
  9 Cu   -0.00565    0.00114   -0.00080
 10 Cu    0.00262    0.00090    0.00221
 11 Cu    0.00230   -0.00103   -0.01129
 12 Cu   -0.00030   -0.00412    0.00041
 13 Cu   -0.00145   -0.00033   -0.00411
 14 Cu   -0.01146   -0.00064    0.00584
 15 Cu   -0.00261    0.00118    0.00457
 16 Cu   -0.00017    0.00413    0.00017
 17 Cu    0.01155   -0.00059   -0.00401
 18 Cu    0.00117   -0.00088   -0.00683
 19 Cu    0.00005   -0.00855    0.01177
 20 Cu   -0.00163    0.00732    0.00667
 21 Cu    0.00105   -0.00100    0.01946
 22 Cu    0.01049    0.00114    0.01314
 23 Cu   -0.00053    0.00601    0.00261
 24 Cu   -0.01520   -0.00051   -0.00353
 25 Cu    0.00210   -0.00517   -0.00077
 26 Cu   -0.00085   -0.00534    0.00056
 27 Cu    0.00234    0.00098   -0.00938
 28 Cu    0.00582   -0.00176    0.00195
 29 Cu    0.00151   -0.00288   -0.00289
 30 Cu   -0.00020   -0.00181    0.00269
 31 Cu    0.00117   -0.00165    0.00477
 32 Cu   -0.00070    0.00009    0.00291
 33 Cu   -0.00289   -0.00136    0.00647
 34 Cu    0.00310   -0.00054   -0.00443
 35 Cu   -0.00953    0.00108   -0.00076
 36 Cu   -0.00325    0.00370    0.00477
 37 Cu    0.00002    0.00010   -0.00003
 38 Cu    0.00331   -0.00007    0.00681
 39 Cu   -0.00227   -0.00167   -0.00100
 40 Cu   -0.00024   -0.00471   -0.00349
 41 Cu   -0.00339   -0.00006    0.01032
 42 Cu    0.00268    0.00046   -0.01785
 43 Cu    0.00023    0.00796    0.01467
 44 Cu   -0.00131   -0.00707    0.00883
 45 Cu   -0.00759   -0.00100   -0.02352
 46 Cu    0.01705    0.00072    0.00460
 47 Cu   -0.00058   -0.00582    0.00016
 48 Cu   -0.00341    0.00902   -0.01886
 49 Cu    0.01796    0.00034    0.04737
 50 Cu   -0.00075   -0.00047   -0.01299
 51 Cu   -0.00140   -0.01121   -0.01657
 52 Cu    0.00401   -0.00365   -0.00601
 53 Cu   -0.00052    0.00031   -0.00987
 54 Cu    0.00234    0.00240   -0.00790
 55 Cu    0.01141   -0.00166    0.00087
 56 Cu   -0.01312   -0.00009    0.00017
 57 Cu    0.00002    0.00181   -0.00116
 58 Cu    0.00392    0.00289   -0.00306
 59 Cu   -0.00640    0.00007    0.01083
 60 Cu   -0.00323   -0.00951   -0.01399
 61 Cu    0.00588   -0.00042    0.00283
 62 Cu   -0.00546   -0.00120   -0.00153
 63 Cu   -0.00077    0.01018   -0.01271
 64 Cu    0.00087    0.00417   -0.00143
 65 Cu    0.01262   -0.00002   -0.00461
 66 Cu    0.00503   -0.00231   -0.00146
 67 Cu   -0.00285    0.00128    0.01011
 68 Cu    0.00261    0.00050    0.02234
 69 Cu   -0.00011   -0.00130    0.00431
 70 Cu    0.00454   -0.00367   -0.00181
 71 Cu   -0.00161   -0.00080   -0.01077
 72 Cl   -0.00934    0.00345   -0.01572
 73 Cl    0.01106    0.00217   -0.00771
 74 Cl   -0.01014    0.00134    0.01384
 75 Cl    0.01084   -0.00179   -0.01513
 76 Cl   -0.02510    0.00507   -0.04999
 77 Cl    0.01223   -0.00199    0.00516

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914207   -0.019753    9.713853    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610781    1.843986   11.291006    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.191841    1.827895   11.307242    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.264260    0.007899   10.078322    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.271297    0.001138   12.605933    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201390    1.849136   13.916664    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588533    1.837847   13.924078    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890997   -0.000085   12.527745    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897151   -0.000685   15.206547    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590856    1.849042   16.544162    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.200923    1.850557   16.543310    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275574    0.000012   15.226087    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279732    0.001556   17.833829    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205151    1.849865   19.180637    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591092    1.851048   19.165873    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897221   -0.000420   17.844233    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896556   -0.001173   20.469461    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.590719    1.851678   21.806885    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204789    1.851117   21.816987    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276148    0.007565   20.436869    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278361    0.012429   23.054024    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.239075    1.847335   24.402112    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.548701    1.846317   24.404429    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.904857   -0.020602   23.076849    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.859124    3.702409    9.989230    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.609702    5.554540   11.297250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194351    5.567915   11.315301    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278286    3.697614   10.117721    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.289169    3.701091   12.634533    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201824    5.553119   13.922784    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587720    5.564925   13.924434    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893289    3.700053   12.574979    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893169    3.702092   15.210793    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590520    5.552921   16.545595    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201002    5.552160   16.547485    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284346    3.701208   15.225421    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280091    3.699913   17.832259    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201121    5.552379   19.185172    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585523    5.551151   19.167726    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897404    3.701228   17.847748    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896503    3.702951   20.474955    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573713    5.551492   21.773334    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207258    5.549752   21.864468    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276180    3.693637   20.437238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278709    3.685829   23.057008    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.184218    5.555184   24.681215    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.538736    5.555141   24.295752    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.905257    3.720062   23.084847    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819986    1.862658   11.336618    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.556898   -0.002283   10.093843    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524891   -0.000091   12.619063    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822271    1.858769   13.955879    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818089    1.852185   16.559753    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512590    0.000699   15.224211    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507749   -0.001160   17.845821    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.813818    1.850936   19.166387    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.809628    1.849634   21.757251    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510388   -0.013280   20.467511    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487496   -0.006641   23.095592    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819846    1.849017   24.273322    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819346    5.535448   11.337546    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548628    3.701183    9.986675    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.507044    3.699006   12.585333    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822169    5.544346   13.954170    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818497    5.550351   16.557337    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.507124    3.701027   15.225821    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.507351    3.703026   17.847412    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822743    5.551992   19.165870    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826637    5.549098   21.786068    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510047    3.713881   20.467904    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487308    3.704032   23.100923    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834137    5.547933   24.312388    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.910597    1.790114   26.225198    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.186796    3.668901    8.166510    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.930644    5.617549   26.326334    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.168796   -0.164313    8.070507    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.673350   -0.021249    8.087148    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.421782    5.475058   26.303566    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:16:36 -5675.205377  -3.91
iter:   2 17:17:49 -5675.203514  -5.06  -3.52
iter:   3 17:19:04 -5675.202875c -5.88  -3.68
iter:   4 17:20:18 -5675.203111c -5.95  -3.71
iter:   5 17:21:48 -5675.202054c -5.22  -3.71
iter:   6 17:23:15 -5675.201841c -6.24  -4.15c
iter:   7 17:24:42 -5675.201891c -6.44  -4.24c
iter:   8 17:26:06 -5675.201874c -6.98  -4.38c
iter:   9 17:27:20 -5675.201851c -7.25  -4.58c
iter:  10 17:28:35 -5675.201846c -7.67c -4.64c

Converged after 10 iterations.

Dipole moment: (-71.303837, 14.293670, -0.004399) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +545.492821
Potential:     -604.927512
External:        +0.000000
XC:            -5614.564007
Entropy (-ST):   -0.700287
Local:           -0.853004
--------------------------
Free energy:   -5675.551989
Extrapolated:  -5675.201846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.35156    1.11850
  0   416      0.36921    1.03081
  0   417      0.45225    0.63345
  0   418      0.51375    0.40079

  1   415     -0.06493    1.97582
  1   416      0.03905    1.93307
  1   417      0.11589    1.86105
  1   418      0.26681    1.49509


Fermi level: 0.37537

No gap

Forces in eV/Ang:
  0 Cu   -0.00078   -0.00383   -0.00404
  1 Cu   -0.00228   -0.00318   -0.00411
  2 Cu    0.00310   -0.00320   -0.00494
  3 Cu   -0.00590    0.00043   -0.01509
  4 Cu    0.00303   -0.00034   -0.01216
  5 Cu    0.00492    0.00120    0.00002
  6 Cu   -0.00229    0.00091   -0.00215
  7 Cu   -0.00127   -0.00040    0.00593
  8 Cu    0.00114   -0.00009   -0.00424
  9 Cu    0.00019   -0.00016   -0.00275
 10 Cu    0.00118   -0.00078    0.00371
 11 Cu    0.00011    0.00061   -0.01023
 12 Cu    0.00036   -0.00164   -0.00005
 13 Cu   -0.00121   -0.00056    0.00925
 14 Cu   -0.00538   -0.00074    0.00391
 15 Cu   -0.00160   -0.00064    0.00414
 16 Cu   -0.00352    0.00154    0.00239
 17 Cu   -0.00423   -0.00097    0.00154
 18 Cu   -0.00082   -0.00064    0.00010
 19 Cu    0.00057   -0.00646    0.00518
 20 Cu   -0.00183    0.00161    0.00085
 21 Cu    0.00791    0.00039    0.01229
 22 Cu    0.00324    0.00117    0.00259
 23 Cu   -0.00221   -0.00188    0.00975
 24 Cu   -0.01129    0.00077   -0.00585
 25 Cu   -0.00127    0.00093   -0.00476
 26 Cu    0.00267    0.00318   -0.00585
 27 Cu   -0.00160   -0.00074    0.00399
 28 Cu   -0.00626   -0.00154    0.00246
 29 Cu    0.00510   -0.00083   -0.00019
 30 Cu   -0.00314   -0.00037   -0.00045
 31 Cu    0.00093   -0.00071   -0.00123
 32 Cu    0.00131    0.00047   -0.00618
 33 Cu   -0.00060   -0.00029    0.00117
 34 Cu    0.00137    0.00043   -0.00014
 35 Cu   -0.00354   -0.00005   -0.00487
 36 Cu    0.00090    0.00104    0.00255
 37 Cu   -0.00062    0.00006    0.00662
 38 Cu    0.00033    0.00021    0.00729
 39 Cu   -0.00092    0.00009    0.00145
 40 Cu   -0.00341   -0.00244    0.00122
 41 Cu   -0.00213   -0.00104    0.00072
 42 Cu    0.00148    0.00028   -0.00553
 43 Cu    0.00130    0.00556    0.00435
 44 Cu   -0.00129   -0.00184   -0.00135
 45 Cu   -0.00339   -0.00052    0.00023
 46 Cu    0.01068   -0.00206    0.03220
 47 Cu   -0.00210    0.00105    0.00688
 48 Cu   -0.00117   -0.00396   -0.00468
 49 Cu    0.00768    0.00099   -0.00966
 50 Cu    0.00047    0.00003   -0.00975
 51 Cu   -0.00060   -0.00679   -0.00376
 52 Cu   -0.00019   -0.00134    0.00214
 53 Cu    0.00102   -0.00049   -0.00683
 54 Cu    0.00120   -0.00006    0.00325
 55 Cu    0.00554   -0.00007    0.00765
 56 Cu    0.00450   -0.00027   -0.00083
 57 Cu    0.00172    0.00162    0.00234
 58 Cu    0.00391   -0.00305    0.00680
 59 Cu    0.00063    0.00065    0.00130
 60 Cu   -0.00113    0.00302   -0.00386
 61 Cu    0.00169   -0.00201    0.00333
 62 Cu    0.00694   -0.00108   -0.00278
 63 Cu    0.00046    0.00662   -0.00270
 64 Cu    0.00066    0.00104    0.00466
 65 Cu    0.00487    0.00089   -0.00070
 66 Cu    0.00017   -0.00047    0.00753
 67 Cu   -0.00042   -0.00058    0.01043
 68 Cu   -0.00066   -0.00030    0.01043
 69 Cu    0.00114   -0.00228    0.00341
 70 Cu    0.00375    0.00330    0.00456
 71 Cu   -0.00208   -0.00142    0.01627
 72 Cl   -0.00552   -0.00329    0.00794
 73 Cl    0.00724    0.00861   -0.01950
 74 Cl   -0.00927    0.00746   -0.01868
 75 Cl    0.00254   -0.00100    0.01707
 76 Cl   -0.01167    0.00742    0.00921
 77 Cl    0.01633    0.00667   -0.02410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914030   -0.020997    9.716228    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.609973    1.843069   11.290810    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192782    1.826669   11.306722    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.262724    0.007561   10.072304    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272399    0.001226   12.603287    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202601    1.849481   13.915961    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588062    1.838352   13.923182    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890861   -0.000128   12.528385    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897632   -0.000732   15.205334    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.591640    1.848882   16.543053    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.200982    1.850197   16.543989    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275441    0.000329   15.224195    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279837    0.001644   17.833372    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204840    1.849735   19.183685    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.590973    1.850893   19.166084    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897170   -0.000738   17.844636    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895518   -0.000793   20.470385    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.588392    1.851456   21.808501    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204327    1.850990   21.818882    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276270    0.006548   20.437093    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278419    0.010539   23.054329    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.241040    1.847706   24.403596    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.548222    1.846630   24.403795    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.904189   -0.021778   23.078350    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.857940    3.702536    9.987554    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.608917    5.554924   11.296692    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195395    5.569262   11.314596    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276684    3.697105   10.119958    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.286543    3.700867   12.634256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203083    5.552849   13.922355    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587081    5.564623   13.923399    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893681    3.700067   12.572952    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893691    3.702185   15.208345    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590702    5.552986   16.544797    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201023    5.552375   16.547778    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284404    3.701007   15.223906    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280756    3.699692   17.831894    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200851    5.552367   19.186614    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585314    5.551221   19.168686    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897426    3.701437   17.847854    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895506    3.702361   20.475824    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573863    5.551254   21.774098    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207332    5.549833   21.864124    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276508    3.694444   20.436855    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278769    3.687533   23.056305    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.184586    5.555019   24.677604    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.538102    5.554289   24.302524    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.904719    3.720905   23.085800    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819803    1.859444   11.336752    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.557631   -0.002008   10.086380    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524814   -0.000093   12.616482    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822145    1.857868   13.956241    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.817506    1.852288   16.560888    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512922    0.000564   15.223381    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507750   -0.001403   17.847462    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.814063    1.851102   19.168267    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.812374    1.849587   21.757416    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510903   -0.012731   20.468749    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.488207   -0.007288   23.097110    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.821509    1.849379   24.272209    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819057    5.538315   11.337295    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548753    3.700621    9.987269    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.509544    3.698862   12.583687    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822304    5.545291   13.954255    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818599    5.550106   16.558569    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.507098    3.701216   15.226026    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.506756    3.703088   17.849419    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822908    5.551672   19.167672    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.825787    5.548931   21.787556    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510420    3.713076   20.468857    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487900    3.704875   23.101750    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.835466    5.547535   24.317914    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.908296    1.789496   26.226426    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.189283    3.671290    8.165424    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.927951    5.619164   26.326864    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.170593   -0.164855    8.069204    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.669055   -0.019396    8.085687    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.427495    5.476397   26.304808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:30:34 -5675.283785  -3.83
iter:   2 17:31:48 -5675.443119  -3.61  -2.91
iter:   3 17:33:03 -5675.216745c -4.06  -2.65
iter:   4 17:34:23 -5675.203091c -5.32  -3.30
iter:   5 17:35:36 -5675.202622c -5.72  -3.74
iter:   6 17:36:50 -5675.202568c -5.98  -3.97
iter:   7 17:38:08 -5675.202440c -6.17  -4.19c
iter:   8 17:39:25 -5675.202460c -6.87  -4.37c
iter:   9 17:40:39 -5675.202435c -6.81  -4.43c
iter:  10 17:41:52 -5675.202448c -7.55c -4.69c

Converged after 10 iterations.

Dipole moment: (-71.247737, 14.351075, -0.001164) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +545.687124
Potential:     -605.133094
External:        +0.000000
XC:            -5614.548901
Entropy (-ST):   -0.699768
Local:           -0.857692
--------------------------
Free energy:   -5675.552331
Extrapolated:  -5675.202448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.35325    1.11665
  0   416      0.37028    1.03202
  0   417      0.45354    0.63357
  0   418      0.51588    0.39821

  1   415     -0.06441    1.97600
  1   416      0.04048    1.93300
  1   417      0.11751    1.86066
  1   418      0.26794    1.49579


Fermi level: 0.37669

No gap

Forces in eV/Ang:
  0 Cu   -0.00471    0.00067    0.00257
  1 Cu    0.00433    0.00222   -0.00896
  2 Cu   -0.00459    0.00514   -0.00562
  3 Cu   -0.00537    0.00387    0.02892
  4 Cu   -0.00214   -0.00166   -0.00598
  5 Cu   -0.00162    0.00138   -0.00129
  6 Cu    0.00349    0.00003   -0.00461
  7 Cu    0.00119   -0.00129    0.00471
  8 Cu   -0.00110   -0.00002    0.00168
  9 Cu   -0.00403    0.00099   -0.00115
 10 Cu    0.00112    0.00135   -0.00075
 11 Cu    0.00340   -0.00151   -0.00231
 12 Cu   -0.00008   -0.00187   -0.00199
 13 Cu   -0.00107   -0.00092   -0.00914
 14 Cu   -0.00571   -0.00103   -0.00082
 15 Cu   -0.00063    0.00161    0.00004
 16 Cu    0.00256    0.00169    0.00133
 17 Cu    0.01467   -0.00085   -0.00421
 18 Cu    0.00142   -0.00138    0.00005
 19 Cu   -0.00050   -0.00326    0.00454
 20 Cu   -0.00007    0.00209    0.00333
 21 Cu   -0.00931   -0.00034    0.01950
 22 Cu    0.01383    0.00097    0.01083
 23 Cu    0.00173    0.00493    0.00219
 24 Cu   -0.00490   -0.00069   -0.00442
 25 Cu    0.00340   -0.00230   -0.00450
 26 Cu   -0.00372   -0.00658   -0.00437
 27 Cu    0.00312    0.00031   -0.00528
 28 Cu    0.01041   -0.00015   -0.00033
 29 Cu   -0.00186   -0.00191   -0.00562
 30 Cu    0.00354   -0.00135   -0.00082
 31 Cu    0.00113   -0.00058    0.00032
 32 Cu   -0.00058    0.00007    0.00506
 33 Cu   -0.00097   -0.00099    0.00189
 34 Cu    0.00165   -0.00093   -0.00414
 35 Cu   -0.00576    0.00111    0.00323
 36 Cu   -0.00299    0.00162   -0.00093
 37 Cu   -0.00040    0.00059   -0.00169
 38 Cu    0.00445    0.00030   -0.00201
 39 Cu   -0.00092   -0.00202   -0.00379
 40 Cu    0.00242   -0.00213   -0.00178
 41 Cu   -0.00266    0.00109    0.01141
 42 Cu    0.00008    0.00075   -0.00571
 43 Cu   -0.00051    0.00267    0.00741
 44 Cu    0.00009   -0.00225    0.00529
 45 Cu   -0.00225   -0.00087    0.00274
 46 Cu    0.00619    0.00049   -0.01742
 47 Cu    0.00183   -0.00454    0.00090
 48 Cu   -0.00150    0.00897   -0.01198
 49 Cu    0.01477    0.00037    0.04973
 50 Cu    0.00010   -0.00089   -0.00415
 51 Cu   -0.00110   -0.00532   -0.01133
 52 Cu    0.00379   -0.00188   -0.00605
 53 Cu   -0.00196    0.00036   -0.00215
 54 Cu    0.00042    0.00212   -0.00751
 55 Cu    0.00574   -0.00231   -0.00640
 56 Cu   -0.01626   -0.00099    0.00197
 57 Cu   -0.00223   -0.00012   -0.00004
 58 Cu    0.00006    0.00258   -0.00165
 59 Cu   -0.00588    0.00075    0.00123
 60 Cu   -0.00105   -0.00877   -0.00959
 61 Cu    0.00108   -0.00037    0.00314
 62 Cu   -0.01004    0.00004    0.00136
 63 Cu   -0.00094    0.00443   -0.00872
 64 Cu    0.00015    0.00247   -0.00437
 65 Cu    0.00802   -0.00049   -0.00242
 66 Cu    0.00362   -0.00199   -0.00608
 67 Cu   -0.00364    0.00194    0.00005
 68 Cu    0.00380    0.00098    0.01427
 69 Cu   -0.00221    0.00052    0.00382
 70 Cu    0.00030   -0.00384   -0.00031
 71 Cu    0.00060   -0.00199   -0.02530
 72 Cl   -0.00065    0.00254   -0.01352
 73 Cl    0.00282    0.00423    0.00105
 74 Cl   -0.01334    0.00436    0.02474
 75 Cl    0.01321   -0.00301   -0.01671
 76 Cl   -0.02558    0.00620   -0.04187
 77 Cl    0.01863   -0.00101    0.02097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.914092   -0.020556    9.715385    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610260    1.843395   11.290879    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192448    1.827104   11.306907    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.263269    0.007681   10.074440    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272008    0.001195   12.604226    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202171    1.849359   13.916210    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588229    1.838173   13.923500    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890910   -0.000113   12.528158    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897462   -0.000715   15.205764    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.591361    1.848939   16.543447    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.200961    1.850325   16.543748    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275488    0.000216   15.224867    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279800    0.001613   17.833534    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204951    1.849781   19.182603    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591015    1.850948   19.166009    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897188   -0.000625   17.844493    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895886   -0.000928   20.470057    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589218    1.851535   21.807927    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204491    1.851035   21.818209    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276227    0.006909   20.437013    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278398    0.011210   23.054221    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.240342    1.847574   24.403069    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.548392    1.846519   24.404020    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.904426   -0.021360   23.077817    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.858360    3.702491    9.988149    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.609196    5.554787   11.296890    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195024    5.568784   11.314846    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277253    3.697286   10.119164    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.287475    3.700946   12.634354    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202636    5.552945   13.922507    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587308    5.564730   13.923766    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893542    3.700062   12.573672    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893506    3.702152   15.209214    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590638    5.552963   16.545081    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201015    5.552299   16.547674    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284383    3.701078   15.224444    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280520    3.699770   17.832023    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200947    5.552371   19.186102    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585388    5.551196   19.168346    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897418    3.701363   17.847816    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895860    3.702571   20.475515    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573810    5.551339   21.773827    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207306    5.549804   21.864246    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276392    3.694158   20.436991    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278748    3.686928   23.056554    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.184456    5.555077   24.678886    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.538327    5.554591   24.300120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.904910    3.720606   23.085462    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819868    1.860585   11.336704    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.557371   -0.002106   10.089029    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524841   -0.000092   12.617398    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822190    1.858188   13.956113    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.817713    1.852252   16.560485    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512804    0.000612   15.223676    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507750   -0.001317   17.846880    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.813976    1.851043   19.167600    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.811399    1.849604   21.757357    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510720   -0.012926   20.468309    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487955   -0.007058   23.096571    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820919    1.849250   24.272604    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819160    5.537297   11.337384    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548709    3.700821    9.987058    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508657    3.698913   12.584272    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822256    5.544955   13.954225    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818562    5.550193   16.558132    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.507107    3.701149   15.225953    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.506967    3.703066   17.848707    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822849    5.551786   19.167033    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826089    5.548990   21.787028    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510287    3.713362   20.468519    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487690    3.704575   23.101456    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834994    5.547676   24.315952    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.909113    1.789715   26.225990    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.188400    3.670442    8.165809    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.928907    5.618591   26.326676    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.169955   -0.164663    8.069667    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.670579   -0.020053    8.086206    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.425467    5.475921   26.304367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:43:49 -5675.285733  -4.29
iter:   2 17:45:02 -5675.634460  -3.51  -2.89
iter:   3 17:46:15 -5675.203171  -3.99  -2.52
iter:   4 17:47:28 -5675.202628  -5.54  -3.98
iter:   5 17:48:41 -5675.202432c -6.38  -4.16c
iter:   6 17:50:12 -5675.202377c -6.45  -4.34c
iter:   7 17:51:30 -5675.202367c -7.36  -4.53c
iter:   8 17:52:43 -5675.202374c -7.33  -4.65c
iter:   9 17:53:59 -5675.202379c -7.50c -4.69c

Converged after 9 iterations.

Dipole moment: (-71.267507, 14.331220, -0.003646) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3316874.228935)

Kinetic:       +545.696250
Potential:     -605.124536
External:        +0.000000
XC:            -5614.565227
Entropy (-ST):   -0.699926
Local:           -0.858903
--------------------------
Free energy:   -5675.552342
Extrapolated:  -5675.202379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.35289    1.11738
  0   416      0.37013    1.03168
  0   417      0.45328    0.63379
  0   418      0.51527    0.39944

  1   415     -0.06448    1.97597
  1   416      0.04028    1.93298
  1   417      0.11711    1.86090
  1   418      0.26786    1.49530


Fermi level: 0.37647

No gap

Forces in eV/Ang:
  0 Cu   -0.00269   -0.00204    0.00595
  1 Cu    0.00075   -0.00058   -0.00636
  2 Cu   -0.00057    0.00054   -0.00559
  3 Cu   -0.00851    0.00194    0.00397
  4 Cu    0.00079   -0.00102   -0.01294
  5 Cu    0.00241    0.00169   -0.00171
  6 Cu    0.00030    0.00091   -0.00475
  7 Cu    0.00016   -0.00085    0.00581
  8 Cu    0.00014   -0.00008   -0.00247
  9 Cu   -0.00220    0.00035   -0.00202
 10 Cu    0.00162    0.00001    0.00268
 11 Cu    0.00154   -0.00043   -0.00794
 12 Cu   -0.00006   -0.00218    0.00069
 13 Cu   -0.00128   -0.00102    0.00359
 14 Cu   -0.00638   -0.00115    0.00513
 15 Cu   -0.00131    0.00024    0.00460
 16 Cu   -0.00104    0.00193    0.00470
 17 Cu    0.00508   -0.00124    0.00036
 18 Cu    0.00039   -0.00130    0.00206
 19 Cu    0.00013   -0.00535    0.00721
 20 Cu   -0.00066    0.00077    0.00511
 21 Cu   -0.00081   -0.00040    0.01782
 22 Cu    0.00840    0.00089    0.00833
 23 Cu   -0.00050    0.00102    0.00663
 24 Cu   -0.00676    0.00000   -0.00708
 25 Cu    0.00100   -0.00121   -0.00449
 26 Cu   -0.00051   -0.00140   -0.00525
 27 Cu   -0.00038   -0.00019   -0.00150
 28 Cu    0.00161   -0.00102    0.00057
 29 Cu    0.00237   -0.00177   -0.00414
 30 Cu   -0.00022   -0.00126   -0.00203
 31 Cu    0.00093   -0.00062   -0.00202
 32 Cu    0.00057    0.00033   -0.00211
 33 Cu   -0.00120   -0.00058    0.00176
 34 Cu    0.00198   -0.00001   -0.00149
 35 Cu   -0.00521    0.00052   -0.00200
 36 Cu   -0.00116    0.00161    0.00277
 37 Cu   -0.00052    0.00042    0.00590
 38 Cu    0.00186    0.00035    0.00548
 39 Cu   -0.00097   -0.00081    0.00090
 40 Cu   -0.00097   -0.00282    0.00239
 41 Cu   -0.00176    0.00012    0.01000
 42 Cu    0.00077    0.00076   -0.00590
 43 Cu    0.00059    0.00442    0.00806
 44 Cu   -0.00032   -0.00120    0.00467
 45 Cu   -0.00299   -0.00045   -0.00865
 46 Cu    0.00655   -0.00070    0.00906
 47 Cu   -0.00040   -0.00155    0.00444
 48 Cu   -0.00164    0.00083   -0.01084
 49 Cu    0.01358    0.00061    0.01851
 50 Cu    0.00013   -0.00036   -0.01113
 51 Cu   -0.00091   -0.00645   -0.00833
 52 Cu    0.00187   -0.00191   -0.00079
 53 Cu    0.00013   -0.00022   -0.00572
 54 Cu    0.00122    0.00100    0.00027
 55 Cu    0.00641   -0.00139    0.00412
 56 Cu   -0.00555   -0.00075    0.00190
 57 Cu    0.00002    0.00101    0.00429
 58 Cu    0.00258   -0.00043    0.00320
 59 Cu   -0.00154    0.00031    0.00368
 60 Cu   -0.00143   -0.00171   -0.00904
 61 Cu    0.00055   -0.00151    0.00139
 62 Cu   -0.00106   -0.00063   -0.00219
 63 Cu   -0.00013    0.00592   -0.00636
 64 Cu    0.00062    0.00204    0.00135
 65 Cu    0.00731    0.00032   -0.00235
 66 Cu    0.00211   -0.00133    0.00374
 67 Cu   -0.00171    0.00068    0.00911
 68 Cu    0.00078    0.00051    0.01573
 69 Cu   -0.00031   -0.00123    0.00676
 70 Cu    0.00260    0.00007    0.00256
 71 Cu    0.00243   -0.00154   -0.00281
 72 Cl   -0.00387   -0.00105   -0.01253
 73 Cl    0.00598    0.00708   -0.00453
 74 Cl   -0.00653    0.00657    0.00319
 75 Cl    0.00333   -0.00252   -0.00452
 76 Cl   -0.01435    0.00671   -0.02192
 77 Cl    0.01173    0.00343   -0.00322

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    89.039    89.038   0.5% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    460.375   460.375   2.4% ||
Hamiltonian:                               144.795     0.288   0.0% |
 Atomic:                                     4.834     1.009   0.0% |
  XC Correction:                             3.825     3.825   0.0% |
 Calculate atomic Hamiltonians:             41.149    41.149   0.2% |
 Communicate:                                2.987     2.987   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.100     0.100   0.0% |
 XC 3D grid:                                95.434    15.605   0.1% |
  VdW-DF integral:                          79.829     3.012   0.0% |
   Convolution:                              4.814     4.814   0.0% |
   FFT:                                      2.454     2.454   0.0% |
   gather:                                  27.649    27.649   0.1% |
   hmm1:                                     1.474     1.474   0.0% |
   hmm2:                                     3.446     3.446   0.0% |
   iFFT:                                     2.666     2.666   0.0% |
   potential:                               28.859     0.397   0.0% |
    collect:                                 4.562     4.562   0.0% |
    p1:                                     13.836    13.836   0.1% |
    p2:                                      5.385     5.385   0.0% |
    sum:                                     4.679     4.679   0.0% |
   splines:                                  5.457     5.457   0.0% |
LCAO initialization:                       383.536     0.543   0.0% |
 LCAO eigensolver:                          15.908     0.003   0.0% |
  Blacs Orbital Layouts:                     1.277     0.002   0.0% |
   General diagonalize:                      1.251     1.251   0.0% |
   Redistribute coefs:                       0.016     0.016   0.0% |
   Send coefs to domains:                    0.008     0.008   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                14.159     0.002   0.0% |
   Scalapack redistribute:                   0.024     0.024   0.0% |
   blocked summation:                       14.133    14.133   0.1% |
  Potential matrix:                          0.249     0.249   0.0% |
  SparseAtomicCorrection:                    0.026     0.026   0.0% |
  Sum over cells:                            0.174     0.174   0.0% |
 LCAO to grid:                             363.650   363.650   1.9% ||
 Set positions (LCAO WFS):                   3.435     0.048   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.042     0.042   0.0% |
  ST tci:                                    0.587     0.587   0.0% |
  Scalapack redistribute:                    0.051     0.051   0.0% |
  blocked summation:                         2.497     2.497   0.0% |
  mktci:                                     0.206     0.206   0.0% |
PWDescriptor:                                0.696     0.696   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                               18149.108   820.311   4.2% |-|
 Davidson:                               13702.823  3672.325  19.0% |-------|
  Apply H:                                1206.151  1180.917   6.1% |-|
   HMM T:                                   25.234    25.234   0.1% |
  Subspace diag:                          2275.299     0.053   0.0% |
   calc_h_matrix:                         1603.994   414.077   2.1% ||
    Apply H:                              1189.917  1162.965   6.0% |-|
     HMM T:                                 26.953    26.953   0.1% |
   diagonalize:                             80.692    80.692   0.4% |
   rotate_psi:                             590.560   590.560   3.0% ||
  calc. matrices:                         4955.916  2612.266  13.5% |----|
   Apply H:                               2343.650  2293.790  11.8% |----|
    HMM T:                                  49.860    49.860   0.3% |
  diagonalize:                             500.912   500.912   2.6% ||
  rotate_psi:                             1092.219  1092.219   5.6% |-|
 Density:                                 1424.223     0.011   0.0% |
  Atomic density matrices:                   6.783     6.783   0.0% |
  Mix:                                     715.569   715.569   3.7% ||
  Multipole moments:                         0.262     0.262   0.0% |
  Pseudo density:                          701.598   701.589   3.6% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                             2108.449     4.027   0.0% |
  Atomic:                                   97.714    43.009   0.2% |
   XC Correction:                           54.705    54.705   0.3% |
  Calculate atomic Hamiltonians:           603.434   603.434   3.1% ||
  Communicate:                              47.046    47.046   0.2% |
  Poisson:                                   1.505     1.505   0.0% |
  XC 3D grid:                             1354.722   201.177   1.0% |
   VdW-DF integral:                       1153.546    47.055   0.2% |
    Convolution:                            74.203    74.203   0.4% |
    FFT:                                    37.272    37.272   0.2% |
    gather:                                455.816   455.816   2.4% ||
    hmm1:                                   23.361    23.361   0.1% |
    hmm2:                                   55.542    55.542   0.3% |
    iFFT:                                   39.150    39.150   0.2% |
    potential:                             421.144     5.464   0.0% |
     collect:                               64.482    64.482   0.3% |
     p1:                                   187.290   187.290   1.0% |
     p2:                                    79.042    79.042   0.4% |
     sum:                                   84.865    84.865   0.4% |
    splines:                                 0.003     0.003   0.0% |
 Orthonormalize:                            93.302     0.006   0.0% |
  calc_s_matrix:                            12.884    12.884   0.1% |
  inverse-cholesky:                          3.409     3.409   0.0% |
  projections:                              57.703    57.703   0.3% |
  rotate_psi_s:                             19.299    19.299   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     149.889   149.889   0.8% |
-------------------------------------------------------------------
Total:                                             19377.464 100.0%

Memory usage: 1.53 GiB
Date: Fri Oct 14 17:54:29 2022
