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

User:   thorkong@node026.cluster
Date:   Fri Oct 14 15:30:36 2022
Arch:   x86_64
Pid:    19916
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  basis: dzp
  kpts: [4 4 1]
  mode: {ecut: 600.0,
         name: pw}
  xc: BEEF-vdW

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29.0
  valence: 11
  core: 18
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cu.PBE.gz
  compensation charges: gauss, rc=0.33, lmax=2
  cutoffs: 2.06(filt), 2.43(core),
  valence states:
                energy  radius
    4s(1.00)    -4.609   1.164
    4p(0.00)    -0.698   1.164
    3d(10.00)    -5.039   1.058
    *s          22.603   1.164
    *p          26.513   1.164
    *d          22.172   1.058

  LCAO basis set for Cu:
    Name: dzp
    File: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cu.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 15
      l=0, rc=8.9688 Bohr: 4s-sz confined orbital
      l=2, rc=5.1719 Bohr: 3d-sz confined orbital
      l=0, rc=5.3281 Bohr: 4s-dz split-valence wave
      l=2, rc=3.1406 Bohr: 3d-dz split-valence wave
      l=1, rc=8.9688 Bohr: p-type Gaussian polarization

Cl-setup:
  name: Chlorine
  id: 726897f06f34e53cf8e33b5885a02604
  Z: 17.0
  valence: 7
  core: 10
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.PBE.gz
  compensation charges: gauss, rc=0.25, lmax=2
  cutoffs: 1.40(filt), 1.49(core),
  valence states:
                energy  radius
    3s(2.00)   -20.689   0.794
    3p(5.00)    -8.594   0.794
    *s           6.523   0.794
    *p          18.617   0.794
    *d           0.000   0.794

  LCAO basis set for Cl:
    Name: dzp
    File: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 13
      l=0, rc=5.1719 Bohr: 3s-sz confined orbital
      l=1, rc=6.2656 Bohr: 3p-sz confined orbital
      l=0, rc=2.8281 Bohr: 3s-dz split-valence wave
      l=1, rc=3.5156 Bohr: 3p-dz split-valence wave
      l=2, rc=6.2656 Bohr: d-type Gaussian polarization

Reference energy: -3341984.127726

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 249.45 MiB
  Calculator: 1170.14 MiB
    Density: 47.57 MiB
      Arrays: 18.37 MiB
      Localized functions: 22.13 MiB
      Mixer: 7.07 MiB
    Hamiltonian: 12.55 MiB
      Arrays: 12.01 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.54 MiB
    Wavefunctions: 1110.02 MiB
      Arrays psit_nG: 522.45 MiB
      Eigensolver: 567.71 MiB
      Projections: 2.74 MiB
      Projectors: 2.55 MiB
      PW-descriptor: 14.58 MiB

Total number of cores used: 32
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 4
                      2 x 2 x 8 (xc only)

Number of atoms: 80
Number of atomic orbitals: 1184
Number of bands in calculation: 513
Number of valence electrons: 848
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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 15:40:25 -6308.470718
iter:   2 15:41:47 -8821.231300  +1.91  -0.72
iter:   3 15:43:15 -5892.494882  +2.05  -0.43
iter:   4 15:44:40 -6020.393617  +0.51  -1.01
iter:   5 15:46:00 -6537.486885  +0.61  -0.99
iter:   6 15:47:20 -5837.564159  -0.71  -0.72
iter:   7 15:48:41 -6090.107719  -1.09  -1.26
iter:   8 15:50:01 -5839.852652  -0.14  -0.96
iter:   9 15:51:27 -5776.682193  -1.31  -1.35
iter:  10 15:52:51 -5762.530540  -2.00  -1.49
iter:  11 15:54:13 -5768.797457  -2.17  -1.53
iter:  12 15:55:35 -5776.977051  -2.15  -1.52
iter:  13 15:56:58 -5751.120409  -1.74  -1.49
iter:  14 15:58:36 -5752.715131  -1.66  -1.64
iter:  15 16:00:00 -5750.092761  -2.35  -1.67
iter:  16 16:01:33 -5746.834614  -2.30  -1.71
iter:  17 16:02:56 -5747.672348  -2.13  -1.80
iter:  18 16:04:28 -5748.157205  -2.34  -1.90
iter:  19 16:06:02 -5747.881482  -2.90  -2.03
iter:  20 16:07:30 -5747.179100  -2.88  -2.10
iter:  21 16:08:53 -5746.751399  -3.28  -2.20
iter:  22 16:10:33 -5746.185187  -2.52  -2.23
iter:  23 16:11:55 -5746.390234  -3.02  -2.49
iter:  24 16:13:19 -5746.128522c -3.54  -2.63
iter:  25 16:14:47 -5746.063341c -3.34  -2.75
iter:  26 16:16:20 -5746.007767c -3.81  -2.72
iter:  27 16:17:41 -5746.024445c -3.78  -2.82
iter:  28 16:19:26 -5746.016086c -4.50  -3.08
iter:  29 16:20:51 -5745.995374c -4.48  -3.06
iter:  30 16:22:13 -5745.992115c -5.39  -3.25
iter:  31 16:23:34 -5745.995471c -4.97  -3.42
iter:  32 16:24:56 -5745.995922c -5.63  -3.34
iter:  33 16:26:17 -5745.992217c -4.98  -3.29
iter:  34 16:27:40 -5745.989603c -5.68  -3.56
iter:  35 16:29:04 -5745.989084c -6.63  -3.78
iter:  36 16:30:26 -5745.988794c -6.08  -3.86
iter:  37 16:31:51 -5745.988900c -5.90  -3.85
iter:  38 16:33:14 -5745.989022c -6.96  -4.28c
iter:  39 16:34:34 -5745.988769c -6.48  -4.35c
iter:  40 16:35:57 -5745.988908c -6.74  -4.42c
iter:  41 16:37:19 -5745.988827c -7.44c -4.64c

Converged after 41 iterations.

Dipole moment: (-71.416572, 14.000535, 0.129183) |e|*Ang

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

Kinetic:       +563.240648
Potential:     -619.350604
External:        +0.000000
XC:            -5688.587098
Entropy (-ST):   -0.799351
Local:           -0.892097
--------------------------
Free energy:   -5746.388503
Extrapolated:  -5745.988827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.25916    1.03120
  0   423      0.28554    0.89968
  0   424      0.37840    0.48832
  0   425      0.41338    0.37091

  1   422     -0.06212    1.92714
  1   423      0.00835    1.85788
  1   424      0.05984    1.77304
  1   425      0.12785    1.59655


Fermi level: 0.26540

No gap

Forces in eV/Ang:
  0 Cu    0.07059    0.00404   -0.87959
  1 Cu    0.02015    0.09436    0.31660
  2 Cu    0.00264    0.13145    0.17084
  3 Cu    0.17426   -0.01773   -0.87038
  4 Cu   -0.03542   -0.00453   -0.16756
  5 Cu    0.00042   -0.00386    0.03478
  6 Cu    0.00133   -0.00970    0.06495
  7 Cu    0.02123    0.00081   -0.15969
  8 Cu    0.00325    0.00254   -0.02063
  9 Cu   -0.00991    0.00186    0.03280
 10 Cu    0.00523   -0.00524    0.02878
 11 Cu   -0.00578   -0.00518   -0.07954
 12 Cu    0.00431   -0.00047   -0.04605
 13 Cu    0.01138    0.00140    0.08286
 14 Cu   -0.00476   -0.00148    0.02321
 15 Cu    0.00066   -0.00456   -0.02673
 16 Cu    0.00348   -0.00388   -0.04405
 17 Cu    0.00366   -0.00209    0.04536
 18 Cu    0.02923   -0.00432    0.06239
 19 Cu    0.00115    0.01919   -0.06077
 20 Cu    0.01745   -0.15192   -0.29058
 21 Cu   -0.23760   -0.00388    0.37534
 22 Cu    0.05586    0.00314    0.28664
 23 Cu   -0.01123    0.14322   -0.17342
 24 Cu    0.25692   -0.02908   -0.38663
 25 Cu    0.02121   -0.09720    0.31101
 26 Cu    0.01193   -0.14290    0.17054
 27 Cu    0.16435   -0.01812   -0.34158
 28 Cu    0.03517    0.00882   -0.16079
 29 Cu   -0.00111    0.00433    0.03919
 30 Cu    0.00199    0.01114    0.05533
 31 Cu   -0.03753    0.00871   -0.06846
 32 Cu   -0.01172   -0.00238   -0.07970
 33 Cu    0.00598   -0.00573    0.03806
 34 Cu   -0.00057    0.00454    0.02663
 35 Cu    0.00583    0.00544   -0.03241
 36 Cu   -0.00525    0.00118   -0.02528
 37 Cu   -0.00215   -0.00310    0.02622
 38 Cu   -0.00286   -0.00053    0.06632
 39 Cu   -0.00447    0.00495   -0.02614
 40 Cu    0.00036    0.00615   -0.03822
 41 Cu   -0.00597    0.00631    0.15655
 42 Cu   -0.02132    0.00175    0.18056
 43 Cu    0.00431   -0.01814   -0.05668
 44 Cu    0.00650    0.14320   -0.29910
 45 Cu   -0.10226   -0.00233    0.50117
 46 Cu    0.11154   -0.01645    0.80343
 47 Cu   -0.00778   -0.14633   -0.20614
 48 Cu   -0.01305   -0.14639    0.30417
 49 Cu   -0.10628   -0.00036   -0.82209
 50 Cu    0.01858   -0.00581   -0.16417
 51 Cu   -0.00234    0.01976    0.05880
 52 Cu    0.00537   -0.00204    0.02660
 53 Cu    0.00353    0.00152   -0.06767
 54 Cu   -0.00373    0.00477   -0.03956
 55 Cu   -0.00631   -0.00501    0.03270
 56 Cu   -0.03137   -0.00855    0.16248
 57 Cu   -0.00449   -0.00730   -0.06120
 58 Cu   -0.01440    0.09689   -0.30270
 59 Cu   -0.00388    0.00245    0.67588
 60 Cu   -0.02171    0.13526    0.30256
 61 Cu    0.02452   -0.00218   -0.47950
 62 Cu    0.00579    0.00251   -0.03931
 63 Cu   -0.00076   -0.01673    0.05844
 64 Cu   -0.00558    0.00102    0.04556
 65 Cu    0.00622    0.00073   -0.02282
 66 Cu    0.00998   -0.00132   -0.03475
 67 Cu    0.00517    0.00470    0.07696
 68 Cu    0.02513    0.00640    0.16252
 69 Cu   -0.00292    0.00905   -0.06680
 70 Cu   -0.00455   -0.11101   -0.32315
 71 Cu   -0.15453   -0.00392    0.80235
 72 Cl    1.91983    0.01116   -0.46376
 73 Cl   -1.24370   -0.02056    0.54461
 74 Cl    3.23503    0.09021   -0.56867
 75 Cl   -2.19761    0.01392    0.88818
 76 Cl    2.08485    0.08501    0.92457
 77 Cl   -3.10200   -0.08388   -0.73237
 78 Cl    0.74842   -0.00301    0.34605
 79 Cl   -1.70492    0.02235   -0.56134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897546   -0.008767   10.026397    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.592261    1.863354   11.281932    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201995    1.849810   11.306075    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.288272   -0.010548   10.032020    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.275693    0.003343   12.616568    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202693    1.862278   13.925825    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586544    1.852184   13.925145    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890692    0.003595   12.619507    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895664   -0.000116   15.228205    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587644    1.851498   16.547852    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201909    1.852177   16.547479    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277457    0.001419   15.231613    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278473    0.000854   17.848026    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205421    1.850860   19.176369    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584168    1.852431   19.172498    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894641    0.002047   17.848156    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894448    0.012451   20.466020    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584427    1.855517   21.823270    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.207441    1.855179   21.825638    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277390    0.004265   20.465817    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.283318   -0.000929   23.092433    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.218411    1.841689   24.453405    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.558798    1.844199   24.442089    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894884    0.000496   23.069280    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.880113    3.709012    9.939225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.593267    5.535775   11.299112    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202767    5.549513   11.320564    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.287825    3.706594   10.072480    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.279736    3.696398   12.620435    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203404    5.539976   13.925679    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585423    5.550008   13.924704    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889695    3.697019   12.566739    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892294    3.701261   15.215988    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587121    5.551245   16.546005    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203038    5.549851   16.544009    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278007    3.700157   15.226754    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278028    3.700943   17.843077    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202095    5.552110   19.164263    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587108    5.550479   19.166117    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895822    3.699633   17.844576    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895056    3.690118   20.466321    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580782    5.548168   21.770651    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207065    5.548173   21.774025    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277776    3.698136   20.464829    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282798    3.701095   23.108214    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.198123    5.557257   24.342774    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.591996    5.555170   24.356590    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895209    3.699068   23.086468    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815108    1.848356   11.285378    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.505823   -0.007649   10.034193    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.517699    0.003503   12.620866    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820084    1.853931   13.927745    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819537    1.851051   16.549273    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510686    0.001506   15.225665    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510579    0.000724   17.845811    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819643    1.851955   19.165505    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818185    1.855146   21.771889    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512150    0.002238   20.467235    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.505230    0.014560   23.093460    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819286    1.843437   24.340359    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.813282    5.550285   11.300059    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.543079    3.708156    9.939281    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513812    3.696370   12.569974    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820320    5.547822   13.926208    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819158    5.551307   16.543878    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513510    3.699631   15.219910    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510096    3.700542   17.844317    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820143    5.550901   19.160315    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.821375    5.547103   21.775597    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511049    3.699725   20.467276    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505367    3.685259   23.111093    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.810505    5.559476   24.355780    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.004672    1.790752   26.273403    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.133162    3.652425    8.123941    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.584724    5.595564   26.267017    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.475101   -0.145477    8.144854    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.435760   -0.041150    8.147068    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.699010    5.484968   26.257053    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.254416    3.753493    8.111856    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.015954    1.791434   26.267463    ( 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 16:39:36 -5765.346216  -1.64
iter:   2 16:41:04 -5783.871364  -1.06  -1.53
iter:   3 16:42:37 -5766.027000  -1.26  -1.58
iter:   4 16:44:02 -5770.363658  -1.77  -1.67
iter:   5 16:45:23 -5751.509964  -2.47  -1.63
iter:   6 16:46:50 -5749.212701  -3.12  -2.11
iter:   7 16:48:23 -5748.409385  -3.23  -2.33
iter:   8 16:49:54 -5748.155515  -3.68  -2.57
iter:   9 16:51:34 -5748.117019c -4.02  -2.79
iter:  10 16:52:57 -5748.101950c -4.06  -2.97
iter:  11 16:54:41 -5748.098233c -4.47  -3.20
iter:  12 16:56:08 -5748.100790c -4.83  -3.31
iter:  13 16:57:35 -5748.094607c -5.16  -3.35
iter:  14 16:59:14 -5748.095182c -5.39  -3.46
iter:  15 17:00:35 -5748.096291c -5.40  -3.52
iter:  16 17:01:55 -5748.093113c -5.32  -3.50
iter:  17 17:03:26 -5748.092508c -6.36  -3.82
iter:  18 17:05:06 -5748.092202c -5.61  -3.93
iter:  19 17:06:51 -5748.092474c -6.86  -4.13c
iter:  20 17:08:45 -5748.092114c -6.69  -4.08c
iter:  21 17:10:19 -5748.092263c -6.52  -4.36c
iter:  22 17:11:59 -5748.092269c -7.00  -4.48c
iter:  23 17:13:19 -5748.092310c -7.73c -4.52c

Converged after 23 iterations.

Dipole moment: (-61.880683, 13.253354, -0.010217) |e|*Ang

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

Kinetic:       +562.308612
Potential:     -619.782242
External:        +0.000000
XC:            -5689.468645
Entropy (-ST):   -0.717074
Local:           -0.791497
--------------------------
Free energy:   -5748.450847
Extrapolated:  -5748.092310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.31718    0.89714
  0   423      0.32507    0.85832
  0   424      0.44175    0.37935
  0   425      0.45463    0.34133

  1   422     -0.11146    1.96675
  1   423      0.01214    1.89002
  1   424      0.05629    1.83403
  1   425      0.08902    1.77694


Fermi level: 0.29654

No gap

Forces in eV/Ang:
  0 Cu    0.06154    0.00722   -0.52121
  1 Cu    0.02610    0.02226    0.20180
  2 Cu    0.00681    0.04744    0.09772
  3 Cu   -0.17667    0.02151   -0.17079
  4 Cu   -0.02116   -0.00289   -0.19366
  5 Cu    0.00219   -0.01152    0.01565
  6 Cu   -0.00491   -0.01871    0.04583
  7 Cu    0.01875   -0.00081   -0.17168
  8 Cu    0.00260    0.00173   -0.01454
  9 Cu   -0.00538    0.00291    0.01776
 10 Cu    0.00143   -0.00071    0.01307
 11 Cu   -0.00558   -0.00563   -0.06785
 12 Cu    0.00235   -0.00555   -0.03679
 13 Cu    0.00597    0.00201    0.05256
 14 Cu   -0.00118   -0.00151    0.00930
 15 Cu    0.00117   -0.00116   -0.00964
 16 Cu    0.00177   -0.01381   -0.02079
 17 Cu   -0.01508   -0.00386    0.01999
 18 Cu    0.02498   -0.00398    0.04653
 19 Cu   -0.00509    0.01766   -0.05091
 20 Cu    0.00186   -0.14117   -0.18267
 21 Cu    0.17024    0.01127   -0.22287
 22 Cu    0.02265   -0.00131    0.29589
 23 Cu   -0.01576    0.05700   -0.08818
 24 Cu   -0.10384   -0.01088    0.14577
 25 Cu    0.03276   -0.02991    0.19377
 26 Cu    0.01015   -0.05515    0.08486
 27 Cu    0.29251   -0.02623    0.17668
 28 Cu    0.00999    0.00441   -0.12616
 29 Cu   -0.00017    0.01297    0.01871
 30 Cu   -0.00558    0.02116    0.04571
 31 Cu   -0.02322    0.00432   -0.04880
 32 Cu   -0.00590   -0.00218   -0.05184
 33 Cu    0.00305   -0.00513    0.02427
 34 Cu   -0.00098    0.00099    0.00828
 35 Cu    0.00421    0.00546   -0.03194
 36 Cu   -0.00352    0.00523   -0.01698
 37 Cu   -0.00114   -0.00229    0.01568
 38 Cu   -0.00471    0.00056    0.06137
 39 Cu   -0.00058    0.00029   -0.01340
 40 Cu   -0.00124    0.01488   -0.01803
 41 Cu   -0.00778    0.00545    0.18786
 42 Cu   -0.01548    0.00163    0.13125
 43 Cu   -0.00281   -0.01638   -0.04235
 44 Cu   -0.00962    0.13262   -0.19872
 45 Cu   -0.03659   -0.00409    0.63491
 46 Cu   -0.24021    0.00366    0.09722
 47 Cu   -0.00891   -0.06131   -0.12072
 48 Cu    0.00207   -0.13863    0.18568
 49 Cu    0.35559    0.01243    0.12972
 50 Cu    0.00518   -0.00453   -0.18635
 51 Cu    0.00268    0.01692    0.04704
 52 Cu    0.00453   -0.00468    0.01603
 53 Cu    0.00327    0.00018   -0.06086
 54 Cu   -0.00256    0.00495   -0.02569
 55 Cu   -0.00418   -0.00472    0.03236
 56 Cu   -0.01273   -0.00749    0.16435
 57 Cu    0.00450   -0.01932   -0.04481
 58 Cu   -0.00745    0.05724   -0.18259
 59 Cu   -0.29033    0.01799   -0.06349
 60 Cu   -0.00592    0.12611    0.18098
 61 Cu    0.13021    0.00146   -0.27433
 62 Cu    0.01758    0.00075   -0.04031
 63 Cu    0.00552   -0.01429    0.05284
 64 Cu   -0.00188    0.00483    0.03479
 65 Cu    0.00201    0.00147   -0.01020
 66 Cu    0.00437   -0.00319   -0.02007
 67 Cu    0.00625    0.00530    0.06942
 68 Cu    0.02312    0.00417    0.18960
 69 Cu    0.00533    0.02064   -0.04545
 70 Cu   -0.00103   -0.06637   -0.20005
 71 Cu    0.05515   -0.00756    0.36589
 72 Cl    0.82391   -0.00435    0.04119
 73 Cl   -0.70982   -0.02183   -0.03432
 74 Cl    1.35733    0.02201   -0.46438
 75 Cl   -1.02380    0.01578    0.23198
 76 Cl    0.81379    0.03123    0.00191
 77 Cl   -1.15530   -0.03299   -0.26399
 78 Cl    0.29785   -0.00740   -0.14896
 79 Cl   -0.66919    0.01254    0.04449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.906674   -0.007647    9.952385    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.596247    1.865851   11.310867    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203066    1.855945   11.319882    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.257656   -0.006861   10.014581    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272686    0.002928   12.587203    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203043    1.860459   13.927950    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585734    1.849271   13.931798    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893476    0.003454   12.593606    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896047    0.000134   15.226095    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586890    1.851948   16.550341    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202080    1.852123   16.549256    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276623    0.000568   15.221569    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278803   -0.000038   17.842614    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206254    1.851169   19.183901    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584034    1.852204   19.173730    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894822    0.001914   17.846909    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894694    0.010263   20.463172    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581944    1.854917   21.825972    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.211140    1.854586   21.832434    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276553    0.006897   20.458294    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.283414   -0.021985   23.066287    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.248729    1.843557   24.412963    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.561808    1.843950   24.486594    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892467    0.008039   23.057046    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.860310    3.707593    9.967329    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.598317    5.532075   11.326815    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204269    5.542266   11.332294    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.333216    3.702564   10.105056    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.280940    3.697008   12.601910    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203391    5.542023   13.928247    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.584498    5.553301   13.931449    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886378    3.697615   12.559647    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891477    3.700936   15.208536    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587545    5.550482   16.549485    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202887    5.549958   16.545037    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278620    3.700976   15.221968    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277519    3.701774   17.840626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201936    5.551777   19.166493    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586380    5.550576   19.175268    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895780    3.699621   17.842714    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894850    3.692453   20.463852    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.579593    5.548976   21.799204    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204811    5.548416   21.793143    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277270    3.695698   20.458642    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.281166    3.720871   23.079571    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.193401    5.556623   24.439606    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.551836    5.555955   24.362912    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893858    3.690864   23.069354    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815596    1.827646   11.311852    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.564585   -0.005634   10.064796    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.518319    0.002838   12.592644    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820546    1.856436   13.934667    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820207    1.850317   16.551555    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511174    0.001517   15.216612    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510209    0.001470   17.842119    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819040    1.851250   19.170356    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.816492    1.854035   21.796570    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512931   -0.000802   20.460702    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.504193    0.022685   23.067469    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.772370    1.846318   24.322178    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.812580    5.569101   11.325792    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.563853    3.708417    9.900521    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.516588    3.696461   12.563914    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821221    5.545707   13.934070    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818919    5.552076   16.548972    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513762    3.699860   15.218527    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510686    3.700043   17.841477    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821093    5.551704   19.170644    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.824820    5.547703   21.804362    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511946    3.702957   20.460706    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505254    3.675823   23.082516    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.821235    5.558299   24.405573    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.115472    1.789918   26.285493    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.032903    3.649134    8.112016    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.766412    5.598069   26.198558    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.335220   -0.143087    8.171981    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.542990   -0.037093    8.136557    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.548443    5.480614   26.222924    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.293835    3.752331    8.083712    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.104243    1.793200   26.281230    ( 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 17:15:34 -5756.363301  -1.65
iter:   2 17:16:56 -5798.284109  -1.25  -1.82
iter:   3 17:18:29 -5788.771243  -1.26  -1.50
iter:   4 17:19:54 -5750.726866  -1.86  -1.53
iter:   5 17:21:21 -5749.381708  -2.96  -2.23
iter:   6 17:22:43 -5748.941348  -3.82  -2.44
iter:   7 17:24:04 -5748.950899  -3.63  -2.60
iter:   8 17:25:26 -5748.783684c -3.56  -2.63
iter:   9 17:26:52 -5748.768405c -3.98  -2.97
iter:  10 17:28:14 -5748.751930c -4.77  -3.04
iter:  11 17:29:35 -5748.748347c -4.52  -3.17
iter:  12 17:30:56 -5748.746599c -4.92  -3.24
iter:  13 17:32:23 -5748.747820c -5.16  -3.41
iter:  14 17:34:11 -5748.744345c -5.03  -3.38
iter:  15 17:35:33 -5748.743326c -5.57  -3.61
iter:  16 17:36:58 -5748.743526c -5.59  -3.72
iter:  17 17:38:19 -5748.742854c -5.77  -3.72
iter:  18 17:39:41 -5748.742228c -5.72  -3.90
iter:  19 17:41:01 -5748.742403c -6.56  -4.07c
iter:  20 17:42:27 -5748.742456c -6.26  -4.17c
iter:  21 17:43:52 -5748.742384c -7.08  -4.28c
iter:  22 17:45:15 -5748.742407c -6.95  -4.42c
iter:  23 17:46:44 -5748.742324c -6.68  -4.39c
iter:  24 17:48:12 -5748.742348c -7.13  -4.60c
iter:  25 17:49:45 -5748.742260c -7.65c -4.73c

Converged after 25 iterations.

Dipole moment: (-53.973076, 13.029413, 0.077999) |e|*Ang

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

Kinetic:       +564.752447
Potential:     -622.473772
External:        +0.000000
XC:            -5689.882723
Entropy (-ST):   -0.701948
Local:           -0.787238
--------------------------
Free energy:   -5749.093234
Extrapolated:  -5748.742260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.33514    0.88577
  0   423      0.34301    0.84709
  0   424      0.46698    0.35079
  0   425      0.47456    0.32938

  1   422     -0.10019    1.96815
  1   423      0.02513    1.89275
  1   424      0.07299    1.83243
  1   425      0.09920    1.78755


Fermi level: 0.31219

No gap

Forces in eV/Ang:
  0 Cu    0.11329    0.00013   -0.38676
  1 Cu    0.04926   -0.13883    0.07514
  2 Cu    0.01106    0.00848   -0.04053
  3 Cu   -0.26167    0.05715    0.48130
  4 Cu    0.02805   -0.00419    0.00752
  5 Cu    0.00184   -0.01986   -0.00831
  6 Cu   -0.00611   -0.03195    0.01549
  7 Cu    0.01271   -0.00336   -0.10751
  8 Cu    0.00244    0.00131   -0.01871
  9 Cu   -0.00170    0.00074    0.00028
 10 Cu   -0.00124   -0.00051   -0.00143
 11 Cu   -0.00504   -0.00309   -0.03425
 12 Cu    0.00120   -0.00684   -0.01359
 13 Cu   -0.00079    0.00141    0.01411
 14 Cu    0.00565   -0.00045   -0.00777
 15 Cu    0.00034   -0.00097    0.00332
 16 Cu   -0.00129   -0.01974    0.00516
 17 Cu   -0.02778   -0.00679    0.04318
 18 Cu   -0.01625   -0.00576   -0.10367
 19 Cu   -0.00617    0.00322   -0.01918
 20 Cu   -0.01662    0.05236   -0.02546
 21 Cu   -0.08314    0.00950   -0.10911
 22 Cu   -0.04283   -0.00689    0.32757
 23 Cu   -0.00036   -0.01866    0.04911
 24 Cu    0.07485   -0.00817    0.09927
 25 Cu    0.04416    0.13773    0.05634
 26 Cu    0.00991   -0.00709   -0.05445
 27 Cu   -0.18511   -0.00484   -0.34173
 28 Cu   -0.02784    0.00070    0.08800
 29 Cu    0.00074    0.02024   -0.00672
 30 Cu   -0.00472    0.03324    0.01777
 31 Cu    0.01292   -0.00086    0.07972
 32 Cu    0.00132   -0.00074   -0.01340
 33 Cu    0.00173   -0.00164    0.00906
 34 Cu   -0.00029    0.00071   -0.00423
 35 Cu    0.00380    0.00343   -0.01361
 36 Cu   -0.00303    0.00636    0.00101
 37 Cu   -0.00195   -0.00098    0.00474
 38 Cu   -0.00249    0.00035    0.04199
 39 Cu    0.00151    0.00033    0.00020
 40 Cu   -0.00333    0.02009    0.00347
 41 Cu    0.02912    0.00156   -0.01635
 42 Cu   -0.00421    0.00237    0.14475
 43 Cu   -0.00738   -0.00274   -0.01217
 44 Cu   -0.01272   -0.04973   -0.04101
 45 Cu   -0.12646   -0.00817    0.21622
 46 Cu   -0.40002    0.02813   -0.68053
 47 Cu   -0.00279    0.02054    0.02985
 48 Cu    0.03102    0.10458    0.08379
 49 Cu   -0.05791    0.00420   -0.08238
 50 Cu   -0.03615   -0.00333    0.09181
 51 Cu    0.00410   -0.00017    0.01609
 52 Cu    0.00340   -0.00623    0.00111
 53 Cu    0.00189    0.00007   -0.04170
 54 Cu   -0.00111    0.00141   -0.00784
 55 Cu   -0.00395   -0.00240    0.02168
 56 Cu    0.03491   -0.00678   -0.05694
 57 Cu    0.00920   -0.02547   -0.01191
 58 Cu   -0.03483   -0.16048   -0.06484
 59 Cu    0.10904    0.00758    0.06235
 60 Cu    0.03573   -0.10560    0.06911
 61 Cu    0.07368   -0.00248   -0.37172
 62 Cu    0.02191    0.00025   -0.04066
 63 Cu    0.00341    0.00070    0.02163
 64 Cu   -0.00081    0.00671    0.01464
 65 Cu   -0.00488    0.00135    0.00394
 66 Cu    0.00201   -0.00081    0.00030
 67 Cu    0.00574    0.00357    0.03265
 68 Cu   -0.02798    0.00240    0.04907
 69 Cu    0.01206    0.02518   -0.01171
 70 Cu   -0.03666    0.16213   -0.08234
 71 Cu    0.73566   -0.03692   -1.19155
 72 Cl    0.36466   -0.00275   -0.07585
 73 Cl   -0.33866   -0.00483    0.10993
 74 Cl   -0.22186    0.01968    1.14139
 75 Cl   -0.08141   -0.00379   -0.41197
 76 Cl    0.28906    0.01008    0.13195
 77 Cl    0.01260   -0.03392    0.60358
 78 Cl    0.20007   -0.03345    0.37721
 79 Cl   -0.23769    0.02224   -0.11553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.922412   -0.007092    9.877521    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.603090    1.853293   11.332527    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.204685    1.859852   11.322620    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.217029    0.000591   10.053419    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.274007    0.002308   12.573710    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203394    1.857603   13.928172    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584738    1.844679   13.936593    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.896098    0.003052   12.570315    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896477    0.000387   15.223198    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586349    1.852239   16.551593    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202044    1.852042   16.549991    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275715   -0.000153   15.213264    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279085   -0.001149   17.838621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206585    1.851458   19.188996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584528    1.852049   19.173567    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894943    0.001749   17.846618    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894687    0.007242   20.462280    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577987    1.853949   21.831614    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.211321    1.853724   21.825417    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275537    0.008499   20.452717    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.281819   -0.027006   23.050941    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.254778    1.845397   24.383010    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.559032    1.843146   24.540867    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.891261    0.009927   23.055917    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.858497    3.706070    9.990370    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.605163    5.543943   11.346004    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.205988    5.537953   11.332647    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.336693    3.700132   10.086317    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278773    3.697378   12.601649    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203456    5.545027   13.928845    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.583585    5.558205   13.936508    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886042    3.697823   12.564131    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891206    3.700704   15.203553    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587926    5.549947   16.552092    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202785    5.550085   16.545132    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279298    3.701715   15.218285    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276969    3.702809   17.839528    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201662    5.551516   19.168060    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585780    5.550657   19.183905    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895906    3.699653   17.841816    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894421    3.695581   20.462978    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581921    5.549526   21.811418    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203291    5.548771   21.816910    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276296    3.694238   20.454409    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279121    3.725532   23.061470    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.178436    5.555502   24.508082    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.492781    5.559122   24.298816    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.892925    3.688843   23.063933    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.818911    1.828003   11.333182    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.586919   -0.004249   10.070538    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.515030    0.002182   12.588106    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821174    1.857639   13.939644    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820872    1.849342   16.552785    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511599    0.001532   15.208050    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509917    0.001972   17.839531    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818351    1.850668   19.174875    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819132    1.852818   21.802884    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.514219   -0.004807   20.456325    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.500211    0.010672   23.048261    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.760721    1.848459   24.320271    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.815785    5.567724   11.345301    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.581191    3.708293    9.844432    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.520110    3.696532   12.556916    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821993    5.544747   13.940052    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818718    5.553115   16.552916    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513402    3.700106   15.218235    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511178    3.699721   17.840113    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822126    5.552449   19.178924    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.823707    5.548236   21.823205    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513577    3.707027   20.456325    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.501541    3.687359   23.060305    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.899588    5.554049   24.311394    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.206715    1.789254   26.283320    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.949914    3.647055    8.117738    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.834377    5.601313   26.278986    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.258011   -0.142306    8.144721    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.625130   -0.034065    8.145491    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.474672    5.475067   26.266066    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.333367    3.748435    8.108120    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.171832    1.796285   26.275819    ( 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 17:51:56 -5750.628422  -1.72
iter:   2 17:53:24 -5751.735560  -2.59  -2.34
iter:   3 17:54:52 -5750.402413  -2.71  -2.11
iter:   4 17:56:14 -5749.259553  -3.09  -2.28
iter:   5 17:57:36 -5749.187441  -3.20  -2.62
iter:   6 17:59:04 -5749.017289c -3.64  -2.70
iter:   7 18:00:28 -5749.002572c -4.05  -2.97
iter:   8 18:02:15 -5749.004160c -4.47  -3.02
iter:   9 18:03:38 -5749.030502c -4.14  -3.06
iter:  10 18:05:00 -5748.984744c -4.81  -3.00
iter:  11 18:06:27 -5748.982435c -4.88  -3.48
iter:  12 18:07:58 -5748.980095c -5.22  -3.47
iter:  13 18:09:20 -5748.980403c -5.25  -3.71
iter:  14 18:10:50 -5748.979902c -6.04  -3.76
iter:  15 18:12:12 -5748.979661c -5.80  -3.78
iter:  16 18:13:40 -5748.979196c -6.11  -3.99
iter:  17 18:15:02 -5748.979047c -6.02  -4.24c
iter:  18 18:16:22 -5748.979260c -6.39  -4.19c
iter:  19 18:17:43 -5748.979085c -6.41  -4.09c
iter:  20 18:19:12 -5748.979061c -6.76  -4.35c
iter:  21 18:20:35 -5748.978977c -7.50c -4.66c

Converged after 21 iterations.

Dipole moment: (-48.309481, 13.107785, -0.057410) |e|*Ang

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

Kinetic:       +561.346944
Potential:     -619.876557
External:        +0.000000
XC:            -5689.310293
Entropy (-ST):   -0.700382
Local:           -0.788880
--------------------------
Free energy:   -5749.329168
Extrapolated:  -5748.978977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.30532    0.90470
  0   423      0.31675    0.84845
  0   424      0.44280    0.34558
  0   425      0.45085    0.32317

  1   422     -0.12492    1.96775
  1   423      0.00832    1.88304
  1   424      0.03809    1.84562
  1   425      0.07143    1.79090


Fermi level: 0.28620

No gap

Forces in eV/Ang:
  0 Cu   -0.04640   -0.00742   -0.28422
  1 Cu    0.02501   -0.07678   -0.05043
  2 Cu    0.02972   -0.01064   -0.09789
  3 Cu    0.22382    0.01529    0.03886
  4 Cu    0.01389   -0.00543    0.19790
  5 Cu   -0.00147   -0.01074   -0.02598
  6 Cu    0.00270   -0.02597    0.00244
  7 Cu    0.03353   -0.00507   -0.05083
  8 Cu    0.00353    0.00136   -0.01840
  9 Cu   -0.00038   -0.00183   -0.00873
 10 Cu   -0.00111   -0.00187   -0.00956
 11 Cu   -0.00544   -0.00042    0.00736
 12 Cu    0.00083   -0.00448    0.00371
 13 Cu   -0.00316    0.00082   -0.01878
 14 Cu    0.00710    0.00023   -0.00669
 15 Cu   -0.00071   -0.00234    0.00583
 16 Cu   -0.00193   -0.01745    0.02062
 17 Cu   -0.00017   -0.00607    0.04958
 18 Cu   -0.01483   -0.00571   -0.13147
 19 Cu    0.00291   -0.00455   -0.00233
 20 Cu    0.00662    0.33584   -0.05143
 21 Cu   -0.09090    0.01192   -0.18018
 22 Cu   -0.02439   -0.00686    0.27195
 23 Cu    0.00368   -0.01572    0.11115
 24 Cu    0.00683   -0.00058    0.27478
 25 Cu    0.01440    0.08343   -0.07185
 26 Cu    0.02757    0.01307   -0.10599
 27 Cu    0.01559   -0.01275    0.21999
 28 Cu    0.01808    0.00136    0.05870
 29 Cu   -0.00130    0.01016   -0.02640
 30 Cu    0.00605    0.02515    0.00167
 31 Cu    0.01129    0.00047    0.10537
 32 Cu    0.00408   -0.00043    0.01254
 33 Cu    0.00149    0.00218    0.00106
 34 Cu    0.00051    0.00234   -0.00729
 35 Cu    0.00524    0.00109    0.01817
 36 Cu   -0.00186    0.00412    0.00978
 37 Cu   -0.00173   -0.00009    0.01581
 38 Cu   -0.00190    0.00047    0.00426
 39 Cu    0.00027    0.00188    0.00746
 40 Cu   -0.00274    0.01611    0.01700
 41 Cu    0.04146    0.00129   -0.25418
 42 Cu   -0.02221    0.00252    0.08463
 43 Cu    0.00021    0.00333   -0.00014
 44 Cu    0.02496   -0.32521   -0.05521
 45 Cu    0.04951   -0.00760    0.40344
 46 Cu    0.50341   -0.01556    0.33682
 47 Cu   -0.00508    0.02280    0.10838
 48 Cu   -0.00595    0.20656    0.02500
 49 Cu   -0.12911    0.00490    0.17599
 50 Cu   -0.02234   -0.00433    0.13652
 51 Cu   -0.00170   -0.00392    0.00382
 52 Cu    0.00169   -0.00427   -0.00512
 53 Cu    0.00113    0.00041    0.00642
 54 Cu    0.00047   -0.00106    0.00102
 55 Cu   -0.00320   -0.00069   -0.00812
 56 Cu    0.00116   -0.00558   -0.10683
 57 Cu    0.00029   -0.02657   -0.00487
 58 Cu   -0.04383   -0.13033    0.05728
 59 Cu    0.09337    0.00970   -0.16077
 60 Cu    0.00798   -0.19109    0.00285
 61 Cu   -0.03125   -0.00479   -0.22858
 62 Cu   -0.01178    0.00169   -0.03226
 63 Cu   -0.00555    0.00311    0.00476
 64 Cu   -0.00153    0.00474   -0.00028
 65 Cu   -0.00894    0.00005    0.00205
 66 Cu    0.00226    0.00075    0.00998
 67 Cu    0.00542    0.00157    0.00052
 68 Cu   -0.03197    0.00187   -0.29836
 69 Cu    0.00334    0.02557   -0.00569
 70 Cu   -0.05002    0.13288    0.03791
 71 Cu   -0.60903   -0.00059    0.48659
 72 Cl    0.04624   -0.00789    0.00917
 73 Cl   -0.04531   -0.00278   -0.09406
 74 Cl    0.16228   -0.02206   -0.47236
 75 Cl    0.01592    0.03430   -0.01644
 76 Cl   -0.03037   -0.00298   -0.18741
 77 Cl   -0.12942    0.00645   -0.27965
 78 Cl   -0.11378   -0.03177   -0.13728
 79 Cl    0.09293    0.02150    0.06998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.922925   -0.007632    9.835649    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.607099    1.842424   11.332819    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.207617    1.859684   11.314033    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.225048    0.004021   10.071342    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.275895    0.001684   12.588532    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203356    1.855918   13.925868    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584707    1.841240   13.937775    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.899524    0.002505   12.560696    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896881    0.000562   15.220886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586208    1.852141   16.551045    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201922    1.851864   16.549268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275034   -0.000349   15.212046    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279218   -0.001812   17.838104    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206352    1.851595   19.188417    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585301    1.852038   19.172836    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894907    0.001511   17.847128    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894500    0.004974   20.463978    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576881    1.853173   21.837399    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.209793    1.853013   21.811418    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275519    0.008407   20.451363    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.281830    0.001434   23.043959    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.246389    1.846838   24.361623    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.555777    1.842326   24.577628    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.891392    0.008527   23.066006    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.860276    3.705648   10.018523    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.608185    5.555250   11.343790    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208733    5.538294   11.322778    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.334936    3.698626   10.095509    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.279451    3.697559   12.608215    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203371    5.546692   13.926590    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.583874    5.561644   13.937707    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887187    3.697876   12.575123    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891534    3.700621   15.203639    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588138    5.550022   16.552725    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202808    5.550313   16.544454    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279906    3.701977   15.219026    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276677    3.703422   17.840211    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201442    5.551453   19.169699    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585488    5.550714   19.186291    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895976    3.699821   17.842317    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894067    3.697759   20.464344    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586284    5.549742   21.791528    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.201132    5.549078   21.830148    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276035    3.694257   20.453563    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.280680    3.697983   23.053483    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.178037    5.554549   24.555733    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.518973    5.558804   24.304987    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.892313    3.690854   23.072813    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819475    1.847369   11.339916    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.578114   -0.003562   10.084445    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512000    0.001662   12.600666    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821198    1.857478   13.940980    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821173    1.848727   16.552552    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511791    0.001570   15.206575    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509894    0.001981   17.839098    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.817910    1.850482   19.175250    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820271    1.852048   21.793734    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.514601   -0.008088   20.455067    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.495305   -0.005025   23.049088    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.769009    1.849718   24.307782    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.817591    5.549490   11.349639    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.582432    3.707827    9.810186    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.520041    3.696689   12.552442    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821702    5.544885   13.941714    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818546    5.553787   16.553734    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512509    3.700171   15.218440    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511476    3.699723   17.840761    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822837    5.552754   19.180768    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820334    5.548515   21.801805    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.514318    3.710228   20.455001    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.496120    3.703233   23.058747    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.873721    5.552691   24.316042    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.230600    1.788447   26.282285    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.927822    3.646435    8.112819    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.853520    5.600307   26.272649    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.246744   -0.139393    8.131643    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.639871   -0.033688    8.133654    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.453446    5.474167   26.260263    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.333304    3.744579    8.107340    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.178263    1.798951   26.278654    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:22:43 -5749.624436  -2.43
iter:   2 18:24:22 -5749.592818  -3.02  -2.48
iter:   3 18:25:54 -5749.391991c -3.43  -2.50
iter:   4 18:27:25 -5749.153319  -4.32  -2.61
iter:   5 18:28:50 -5749.124006c -3.79  -2.93
iter:   6 18:30:12 -5749.116926c -4.44  -3.14
iter:   7 18:31:32 -5749.110929c -4.66  -3.31
iter:   8 18:32:55 -5749.110805c -4.97  -3.51
iter:   9 18:34:21 -5749.110860c -5.51  -3.71
iter:  10 18:35:45 -5749.109860c -5.76  -3.66
iter:  11 18:37:13 -5749.109193c -5.34  -3.73
iter:  12 18:38:40 -5749.108919c -6.41  -3.98
iter:  13 18:40:03 -5749.108971c -6.17  -4.14c
iter:  14 18:41:25 -5749.108746c -6.54  -4.24c
iter:  15 18:42:47 -5749.108882c -6.33  -4.29c
iter:  16 18:44:08 -5749.108776c -6.72  -4.13c
iter:  17 18:45:28 -5749.108670c -6.76  -4.32c
iter:  18 18:47:14 -5749.108678c -6.94  -4.55c
iter:  19 18:48:58 -5749.108663c -7.83c -4.73c

Converged after 19 iterations.

Dipole moment: (-48.333904, 12.724776, -0.009955) |e|*Ang

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

Kinetic:       +560.726725
Potential:     -619.444705
External:        +0.000000
XC:            -5689.246722
Entropy (-ST):   -0.703338
Local:           -0.792294
--------------------------
Free energy:   -5749.460332
Extrapolated:  -5749.108663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.31812    0.90785
  0   423      0.33288    0.83533
  0   424      0.45126    0.36004
  0   425      0.46161    0.33050

  1   422     -0.10463    1.96551
  1   423      0.02424    1.88028
  1   424      0.05027    1.84740
  1   425      0.08232    1.79562


Fermi level: 0.29964

No gap

Forces in eV/Ang:
  0 Cu   -0.04274   -0.00637   -0.21115
  1 Cu    0.01609   -0.03295   -0.03775
  2 Cu    0.02288   -0.01378   -0.07061
  3 Cu    0.21319    0.00012   -0.08069
  4 Cu   -0.03295   -0.00231    0.12404
  5 Cu   -0.00397    0.00090   -0.02242
  6 Cu    0.01265   -0.01038    0.00461
  7 Cu    0.04189   -0.00423   -0.04079
  8 Cu    0.00559    0.00001   -0.00980
  9 Cu    0.00275   -0.00287   -0.00142
 10 Cu   -0.00147   -0.00184   -0.00812
 11 Cu   -0.00436   -0.00043    0.04245
 12 Cu    0.00187   -0.00000    0.00402
 13 Cu   -0.00255   -0.00047   -0.03108
 14 Cu    0.00901    0.00003    0.00460
 15 Cu    0.00127   -0.00250    0.00087
 16 Cu    0.00502   -0.00077    0.02166
 17 Cu    0.06471   -0.00277    0.01563
 18 Cu    0.00554   -0.00250   -0.06593
 19 Cu    0.01193    0.00917   -0.01590
 20 Cu    0.01396    0.06597    0.01841
 21 Cu   -0.04139    0.01125   -0.15487
 22 Cu   -0.00076   -0.00548    0.18775
 23 Cu   -0.01122   -0.01410    0.07632
 24 Cu    0.07051   -0.00404    0.10137
 25 Cu    0.00817    0.03804   -0.05572
 26 Cu    0.02272    0.01408   -0.07440
 27 Cu    0.02143   -0.00850    0.15061
 28 Cu    0.06364    0.00397    0.05190
 29 Cu   -0.00364   -0.00218   -0.02213
 30 Cu    0.01483    0.00835    0.00087
 31 Cu   -0.00149    0.00454    0.07130
 32 Cu    0.00240    0.00063    0.02335
 33 Cu    0.00328    0.00325    0.00158
 34 Cu   -0.00095    0.00218   -0.00325
 35 Cu    0.00651    0.00072    0.02649
 36 Cu    0.00068    0.00014    0.00432
 37 Cu   -0.00399    0.00033    0.01558
 38 Cu    0.00033    0.00016   -0.04013
 39 Cu    0.00155    0.00243    0.00561
 40 Cu    0.00542   -0.00113    0.02122
 41 Cu   -0.03218    0.00612   -0.05672
 42 Cu   -0.04233    0.00222    0.04494
 43 Cu    0.00974   -0.01186   -0.01519
 44 Cu    0.02154   -0.06622    0.01154
 45 Cu    0.04130   -0.00637    0.23553
 46 Cu    0.12313   -0.00174   -0.05178
 47 Cu   -0.01508    0.01606    0.07471
 48 Cu   -0.01286    0.08107    0.00079
 49 Cu   -0.09307    0.00359    0.09708
 50 Cu    0.02490   -0.00406    0.05142
 51 Cu   -0.00718    0.01020    0.01562
 52 Cu   -0.00125    0.00054    0.00031
 53 Cu   -0.00187    0.00002    0.03674
 54 Cu   -0.00249   -0.00196    0.00068
 55 Cu   -0.00567   -0.00080   -0.02455
 56 Cu   -0.07673   -0.00154   -0.08944
 57 Cu   -0.01741   -0.01028   -0.00400
 58 Cu   -0.01852   -0.04647    0.05229
 59 Cu    0.02426    0.00788   -0.11059
 60 Cu   -0.00343   -0.07197   -0.01919
 61 Cu   -0.05307   -0.00412   -0.16820
 62 Cu   -0.04684    0.00491   -0.01328
 63 Cu   -0.00982   -0.01102    0.01296
 64 Cu   -0.00197   -0.00030   -0.00081
 65 Cu   -0.00875   -0.00025   -0.00250
 66 Cu   -0.00141    0.00198    0.00204
 67 Cu    0.00519    0.00085   -0.04433
 68 Cu    0.05488    0.00297   -0.11465
 69 Cu   -0.01581    0.00898   -0.00691
 70 Cu   -0.02163    0.04733    0.03586
 71 Cu   -0.25151   -0.00331    0.16061
 72 Cl    0.03279   -0.00885    0.03349
 73 Cl   -0.09665    0.00223    0.01819
 74 Cl    0.05844   -0.01791   -0.19676
 75 Cl   -0.03139    0.04200    0.09651
 76 Cl    0.00534   -0.00296   -0.09380
 77 Cl   -0.00887   -0.00379    0.03380
 78 Cl   -0.09323   -0.03133   -0.09691
 79 Cl    0.08021    0.02117    0.06173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.920195   -0.008879    9.758459    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.613733    1.827822   11.332068    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.213446    1.858217   11.298074    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.255328    0.007694   10.076892    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.271219    0.000823   12.613970    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202716    1.854546   13.920855    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586709    1.836582   13.940399    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.909275    0.001390   12.542855    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.898187    0.000709   15.217298    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586502    1.851654   16.550883    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201590    1.851429   16.547678    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.273702   -0.000706   15.216973    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279694   -0.002402   17.837540    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205871    1.851645   19.183905    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587421    1.851998   19.173283    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895155    0.000908   17.847434    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895327    0.003029   20.468415    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587039    1.852065   21.844353    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.210078    1.852011   21.791144    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277390    0.010453   20.446402    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.283856    0.024149   23.040499    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.235618    1.849975   24.317403    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.553299    1.840747   24.642606    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.889117    0.005766   23.084059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.874571    3.704280   10.054053    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.612924    5.570786   11.337996    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214477    5.539798   11.304927    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.336993    3.695862   10.118214    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.290558    3.698455   12.621056    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202696    5.547861   13.921758    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586437    5.566018   13.939730    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887403    3.698770   12.594332    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892044    3.700641   15.206580    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588930    5.550502   16.553990    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202618    5.550843   16.543595    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.281536    3.702421   15.223140    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276521    3.703996   17.841011    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200542    5.551417   19.173624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585266    5.550788   19.182400    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896326    3.700348   17.843313    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894780    3.699353   20.468559    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583008    5.551090   21.775927    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.192149    5.549713   21.850746    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277410    3.691730   20.449318    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.284639    3.675518   23.047573    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.180536    5.552663   24.635902    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.534405    5.559361   24.277027    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.889075    3.694203   23.088882    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.818428    1.870991   11.348774    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.561804   -0.002280   10.107102    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.514205    0.000525   12.614913    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820083    1.859559   13.945710    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821257    1.848290   16.552830    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511647    0.001595   15.210232    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509350    0.001759   17.838341    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.816496    1.850100   19.172212    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.807694    1.851103   21.774715    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511968   -0.012458   20.452661    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.488673   -0.024146   23.053611    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.775400    1.852221   24.283688    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.818780    5.527730   11.353328    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.577964    3.706832    9.748654    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512516    3.697667   12.546176    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820006    5.542708   13.946376    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818059    5.554309   16.555004    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510429    3.700223   15.218022    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511482    3.700002   17.841054    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.824366    5.553243   19.175723    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.828444    5.549320   21.777265    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512230    3.714343   20.452032    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.488765    3.722479   23.058437    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.843065    5.550180   24.313704    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.272655    1.786346   26.286103    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.877741    3.646053    8.117293    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.888034    5.597685   26.264377    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.216000   -0.130430    8.134286    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.670578   -0.033195    8.116350    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.423619    5.471408   26.279662    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.328167    3.736082    8.099449    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.185823    1.804836   26.287888    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:51:15 -5750.183029  -2.12
iter:   2 18:53:05 -5749.627561  -2.70  -2.32
iter:   3 18:54:28 -5749.380350  -3.52  -2.52
iter:   4 18:55:54 -5749.300030c -3.88  -2.66
iter:   5 18:57:24 -5749.197304c -3.84  -2.74
iter:   6 18:58:46 -5749.190972c -4.26  -3.08
iter:   7 19:00:08 -5749.183093c -4.51  -3.24
iter:   8 19:01:30 -5749.184247c -4.68  -3.42
iter:   9 19:02:56 -5749.182698c -5.43  -3.60
iter:  10 19:04:18 -5749.181542c -5.17  -3.74
iter:  11 19:05:40 -5749.181692c -5.98  -3.93
iter:  12 19:07:01 -5749.181619c -6.50  -3.92
iter:  13 19:08:43 -5749.181061c -6.00  -3.94
iter:  14 19:10:05 -5749.181348c -6.64  -4.19c
iter:  15 19:11:28 -5749.181156c -6.72  -4.27c
iter:  16 19:13:02 -5749.181178c -7.13  -4.35c
iter:  17 19:14:25 -5749.181176c -7.35  -4.44c
iter:  18 19:15:47 -5749.181236c -7.05  -4.47c
iter:  19 19:17:08 -5749.181201c -7.80c -4.47c

Converged after 19 iterations.

Dipole moment: (-49.023867, 12.371436, -0.015117) |e|*Ang

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

Kinetic:       +560.419536
Potential:     -619.252476
External:        +0.000000
XC:            -5689.197766
Entropy (-ST):   -0.709128
Local:           -0.795931
--------------------------
Free energy:   -5749.535765
Extrapolated:  -5749.181201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.33458    0.91129
  0   423      0.35275    0.82214
  0   424      0.45658    0.39631
  0   425      0.47519    0.34048

  1   422     -0.07502    1.96102
  1   423      0.04235    1.87920
  1   424      0.06772    1.84698
  1   425      0.09831    1.79777


Fermi level: 0.31680

No gap

Forces in eV/Ang:
  0 Cu    0.05079    0.00088   -0.02194
  1 Cu    0.00734    0.01183   -0.00080
  2 Cu    0.00383   -0.01202   -0.01289
  3 Cu   -0.08758    0.01299    0.20397
  4 Cu   -0.03278    0.00141   -0.03684
  5 Cu    0.00005    0.00031   -0.01662
  6 Cu    0.01432   -0.00625    0.00282
  7 Cu    0.02909   -0.00274   -0.01245
  8 Cu    0.00676   -0.00194   -0.00829
  9 Cu    0.00464   -0.00459    0.01149
 10 Cu   -0.00110   -0.00010   -0.00873
 11 Cu   -0.00081   -0.00109    0.05662
 12 Cu    0.00162    0.01247    0.00364
 13 Cu   -0.00231   -0.00216   -0.03197
 14 Cu    0.00825   -0.00055    0.00933
 15 Cu    0.00243   -0.00099   -0.00269
 16 Cu    0.00242    0.00101    0.01127
 17 Cu    0.04841   -0.00053    0.00045
 18 Cu    0.00612    0.00045    0.00287
 19 Cu    0.01149    0.02616   -0.01301
 20 Cu   -0.01302   -0.06437    0.03442
 21 Cu   -0.05735    0.00361    0.04838
 22 Cu    0.02707   -0.00365    0.06637
 23 Cu   -0.00788   -0.00068    0.01900
 24 Cu    0.00228   -0.00187    0.08156
 25 Cu    0.00649   -0.01091   -0.01121
 26 Cu    0.00487    0.01155   -0.01462
 27 Cu   -0.04141    0.00025   -0.09852
 28 Cu    0.04637    0.00495    0.04007
 29 Cu    0.00080   -0.00116   -0.01287
 30 Cu    0.01401    0.00548   -0.00230
 31 Cu   -0.00213    0.00575   -0.00913
 32 Cu    0.00043    0.00139    0.02837
 33 Cu    0.00279    0.00507   -0.00383
 34 Cu   -0.00116    0.00028    0.00347
 35 Cu    0.00518    0.00024    0.02391
 36 Cu    0.00470   -0.01194   -0.00565
 37 Cu   -0.00712    0.00077    0.01154
 38 Cu    0.00766   -0.00075   -0.03988
 39 Cu    0.00173    0.00142    0.00645
 40 Cu    0.00244   -0.00069    0.01616
 41 Cu   -0.03767    0.00353    0.00952
 42 Cu   -0.03461    0.00211   -0.00746
 43 Cu    0.01226   -0.02679   -0.01598
 44 Cu   -0.01228    0.06489    0.02898
 45 Cu   -0.06787   -0.00789    0.04769
 46 Cu    0.04751   -0.01164    0.12874
 47 Cu   -0.01032    0.00426    0.01984
 48 Cu    0.00711   -0.06633   -0.03722
 49 Cu    0.01562    0.00246   -0.01152
 50 Cu    0.04585   -0.00169   -0.02118
 51 Cu   -0.00716    0.02653    0.01543
 52 Cu   -0.00358    0.01049    0.00687
 53 Cu   -0.00517   -0.00043    0.03428
 54 Cu   -0.00338   -0.00572    0.00315
 55 Cu   -0.00468   -0.00075   -0.03629
 56 Cu   -0.04817    0.00040   -0.02760
 57 Cu   -0.01800   -0.01441   -0.00224
 58 Cu    0.01062    0.02481    0.01273
 59 Cu    0.02434    0.00104    0.07065
 60 Cu    0.00581    0.06047   -0.04596
 61 Cu   -0.01055   -0.00232   -0.03126
 62 Cu   -0.03882    0.00685    0.00489
 63 Cu   -0.00730   -0.02615    0.00877
 64 Cu   -0.00135   -0.01063   -0.00436
 65 Cu   -0.00633   -0.00056   -0.00711
 66 Cu   -0.00547    0.00586   -0.01099
 67 Cu   -0.00063   -0.00055   -0.05655
 68 Cu    0.04153    0.00187    0.04346
 69 Cu   -0.01844    0.01435   -0.00814
 70 Cu    0.01126   -0.02401    0.00299
 71 Cu    0.08301   -0.00763   -0.19006
 72 Cl    0.08007   -0.00615   -0.05955
 73 Cl   -0.08227    0.00125   -0.08244
 74 Cl   -0.04289   -0.00964    0.19744
 75 Cl    0.03781    0.02049   -0.21643
 76 Cl    0.03456   -0.00312   -0.01896
 77 Cl   -0.04837    0.00420   -0.09337
 78 Cl   -0.00748   -0.03226    0.07264
 79 Cl    0.00540    0.02289   -0.05202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.924983   -0.009122    9.728152    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.616792    1.824364   11.333176    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.215730    1.856866   11.292380    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.254160    0.010439   10.099274    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.266554    0.000662   12.616972    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202556    1.853991   13.917705    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588684    1.834266   13.941827    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.915341    0.000754   12.534667    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.899285    0.000578   15.215191    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587009    1.851066   16.552087    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201385    1.851282   16.546382    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.273159   -0.000972   15.223532    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280016   -0.001391   17.837453    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205527    1.851465   19.179719    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.588897    1.851919   19.174367    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895476    0.000617   17.847222    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895803    0.002322   20.470782    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594603    1.851618   21.846875    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.210863    1.851698   21.785143    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279041    0.013803   20.443233    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.283118    0.025021   23.041211    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.227802    1.851415   24.306328    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.555294    1.839865   24.672235    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.887570    0.005208   23.091146    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.877818    3.703614   10.075794    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.615351    5.574572   11.336402    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216851    5.541068   11.298338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.335707    3.694800   10.117276    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.298503    3.699251   12.628198    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202581    5.548283   13.919063    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.588553    5.568195   13.940475    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887156    3.699637   12.599178    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892214    3.700765   15.209929    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589470    5.551119   16.554168    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202441    5.551041   16.543709    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.282591    3.702628   15.226545    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276910    3.703026   17.840589    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.199545    5.551464   19.176123    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585925    5.550741   19.177868    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896602    3.700651   17.844191    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895193    3.699995   20.471355    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.578515    5.551881   21.772476    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.185853    5.550138   21.857574    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279000    3.688187   20.446146    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.284543    3.674770   23.046860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.174200    5.551238   24.671467    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.543852    5.558326   24.283646    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.887011    3.695300   23.095181    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.818899    1.871190   11.349226    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.561236   -0.001520   10.115054    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.519308   -0.000034   12.616188    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819068    1.862948   13.949032    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820971    1.849154   16.553700    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511119    0.001562   15.214203    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508835    0.001154   17.838240    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.815566    1.849870   19.167932    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.799264    1.850772   21.767202    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.509466   -0.015524   20.451348    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487506   -0.027610   23.054994    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.777788    1.853261   24.282118    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819772    5.527447   11.351242    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.576731    3.706298    9.724101    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506590    3.698652   12.544313    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.818812    5.539349   13.949071    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817762    5.553460   16.555220    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.509154    3.700196   15.217127    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510978    3.700651   17.839928    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.824826    5.553384   19.169203    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.834867    5.549783   21.774598    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.509866    3.717334   20.449958    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487470    3.726005   23.057184    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.840829    5.548575   24.297692    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.299471    1.785032   26.281783    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.849040    3.645865    8.109022    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.903935    5.595997   26.277114    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.203552   -0.125500    8.113726    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.688777   -0.033156    8.107928    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.401375    5.470813   26.272916    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.327717    3.730112    8.102731    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.191988    1.809074   26.286274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:19:23 -5749.464713  -2.79
iter:   2 19:21:07 -5749.486902  -3.29  -2.64
iter:   3 19:22:41 -5749.370384c -3.63  -2.62
iter:   4 19:24:04 -5749.217045c -4.40  -2.73
iter:   5 19:25:27 -5749.203209c -4.26  -3.08
iter:   6 19:26:50 -5749.197413c -4.81  -3.35
iter:   7 19:28:14 -5749.195969c -5.31  -3.55
iter:   8 19:29:38 -5749.195892c -5.46  -3.63
iter:   9 19:31:26 -5749.196395c -5.76  -3.79
iter:  10 19:32:48 -5749.195856c -6.00  -3.79
iter:  11 19:34:29 -5749.195635c -5.92  -3.84
iter:  12 19:35:57 -5749.195384c -6.38  -4.01c
iter:  13 19:37:17 -5749.195378c -6.61  -4.19c
iter:  14 19:38:43 -5749.195236c -6.58  -4.31c
iter:  15 19:40:23 -5749.195102c -6.62  -4.27c
iter:  16 19:42:08 -5749.195195c -7.46c -4.48c

Converged after 16 iterations.

Dipole moment: (-48.889500, 12.150674, 0.025475) |e|*Ang

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

Kinetic:       +560.043791
Potential:     -618.988100
External:        +0.000000
XC:            -5689.088232
Entropy (-ST):   -0.711510
Local:           -0.806898
--------------------------
Free energy:   -5749.550950
Extrapolated:  -5749.195195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.33668    0.91586
  0   423      0.35544    0.82373
  0   424      0.45655    0.40610
  0   425      0.47751    0.34246

  1   422     -0.06678    1.95898
  1   423      0.04832    1.87581
  1   424      0.06906    1.84935
  1   425      0.09992    1.80032


Fermi level: 0.31982

No gap

Forces in eV/Ang:
  0 Cu   -0.00141   -0.00124   -0.01371
  1 Cu    0.00244    0.02257   -0.00053
  2 Cu    0.00284   -0.00971   -0.00350
  3 Cu    0.05784   -0.01216   -0.11857
  4 Cu    0.00833    0.00042    0.00701
  5 Cu    0.00276   -0.00371   -0.01233
  6 Cu    0.00648   -0.01003    0.00097
  7 Cu    0.00950   -0.00209    0.00388
  8 Cu    0.00464   -0.00142   -0.00722
  9 Cu    0.00603   -0.00375    0.00811
 10 Cu   -0.00069    0.00053   -0.01084
 11 Cu   -0.00210    0.00030    0.01908
 12 Cu    0.00088    0.01121    0.00233
 13 Cu    0.00013   -0.00105   -0.01637
 14 Cu    0.01081   -0.00052    0.00355
 15 Cu    0.00271    0.00014   -0.00486
 16 Cu   -0.00133   -0.00075    0.00274
 17 Cu    0.00241   -0.00001    0.01142
 18 Cu   -0.00216    0.00111    0.02262
 19 Cu    0.00011    0.01719   -0.00364
 20 Cu    0.00428   -0.04516    0.02683
 21 Cu    0.00600    0.00407   -0.00741
 22 Cu    0.02538   -0.00235   -0.02147
 23 Cu   -0.00780   -0.00622   -0.00019
 24 Cu    0.04536   -0.00373   -0.07283
 25 Cu    0.00071   -0.01727   -0.00983
 26 Cu    0.00333    0.01171   -0.00584
 27 Cu   -0.01186    0.00025   -0.03335
 28 Cu    0.00069    0.00233   -0.01240
 29 Cu    0.00372    0.00405   -0.00689
 30 Cu    0.00542    0.01107   -0.00434
 31 Cu    0.00808    0.00310   -0.00227
 32 Cu    0.00043    0.00064    0.01243
 33 Cu    0.00163    0.00419   -0.00657
 34 Cu   -0.00158   -0.00057    0.00076
 35 Cu    0.00766   -0.00114    0.01560
 36 Cu    0.00656   -0.01111   -0.00877
 37 Cu   -0.00675    0.00031    0.00057
 38 Cu    0.00156   -0.00036   -0.01775
 39 Cu    0.00117    0.00000    0.00562
 40 Cu   -0.00127    0.00162    0.00827
 41 Cu   -0.01380    0.00179    0.04389
 42 Cu   -0.00956    0.00218   -0.01268
 43 Cu    0.00132   -0.01665   -0.00814
 44 Cu    0.00209    0.04363    0.02034
 45 Cu    0.01711   -0.00488   -0.02809
 46 Cu   -0.08667    0.00104   -0.11212
 47 Cu   -0.00696    0.00716   -0.00087
 48 Cu    0.00226   -0.01524   -0.02098
 49 Cu   -0.01057    0.00029   -0.09933
 50 Cu    0.02000   -0.00051   -0.00550
 51 Cu    0.00042    0.01562    0.00123
 52 Cu   -0.00541    0.01052    0.00158
 53 Cu    0.00015   -0.00055    0.00896
 54 Cu   -0.00288   -0.00584   -0.00021
 55 Cu   -0.00932    0.00096   -0.02352
 56 Cu    0.00268    0.00057    0.01551
 57 Cu   -0.00424   -0.01530   -0.00150
 58 Cu    0.00043    0.03640    0.00695
 59 Cu   -0.00925    0.00100    0.01274
 60 Cu    0.00275    0.01533   -0.02866
 61 Cu   -0.06012   -0.00383    0.00696
 62 Cu   -0.00018    0.00298   -0.00909
 63 Cu    0.00093   -0.01435   -0.00494
 64 Cu    0.00001   -0.01075   -0.00882
 65 Cu   -0.00878   -0.00021   -0.00529
 66 Cu   -0.00682    0.00553   -0.01442
 67 Cu    0.00318   -0.00176   -0.02253
 68 Cu   -0.00530    0.00060    0.01119
 69 Cu   -0.00505    0.01546   -0.00862
 70 Cu    0.00040   -0.03681    0.00105
 71 Cu    0.02000   -0.00129   -0.01212
 72 Cl    0.02519   -0.00838    0.04695
 73 Cl   -0.07871    0.00566    0.04407
 74 Cl   -0.02618   -0.01310    0.04214
 75 Cl   -0.02907    0.03808    0.09037
 76 Cl    0.03621   -0.00303    0.03900
 77 Cl    0.04183   -0.00579    0.17439
 78 Cl   -0.03225   -0.02928    0.00078
 79 Cl    0.03742    0.02015    0.02462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.925712   -0.009184    9.727924    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.617019    1.826570   11.333025    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.215964    1.855887   11.292061    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.256846    0.009681   10.093651    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.267122    0.000717   12.616802    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202823    1.853626   13.916467    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.589354    1.833303   13.941890    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.916374    0.000550   12.535064    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.899747    0.000432   15.214454    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587559    1.850691   16.552918    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201319    1.851335   16.545348    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.272991   -0.000960   15.225731    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280099   -0.000254   17.837717    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205504    1.851348   19.177989    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.589876    1.851868   19.174734    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895724    0.000627   17.846801    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895658    0.002178   20.471097    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594895    1.851607   21.847936    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.210646    1.851797   21.787104    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279141    0.015554   20.442913    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.283138    0.021891   23.043431    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.227482    1.851760   24.307037    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.557810    1.839631   24.670805    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.886949    0.004763   23.091297    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.880340    3.703344   10.072328    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.615452    5.572810   11.335384    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.217130    5.542215   11.297798    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.334459    3.694827   10.113751    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.298792    3.699493   12.627462    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202940    5.548672   13.918336    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.589125    5.569250   13.940044    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887869    3.699947   12.598557    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892257    3.700833   15.211310    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589622    5.551539   16.553520    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202305    5.550986   16.543823    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.283272    3.702531   15.228109    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277524    3.701903   17.839776    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.198896    5.551501   19.176302    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586180    5.550700   19.176140    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896711    3.700659   17.844767    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895044    3.700229   20.472199    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.577376    5.552023   21.775006    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.184797    5.550345   21.856170    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279223    3.686494   20.445395    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.284437    3.677867   23.048528    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.174574    5.550725   24.670119    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.540983    5.558024   24.281773    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.886401    3.695917   23.095325    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819268    1.869061   11.346802    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.561297   -0.001456   10.107521    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.521386   -0.000084   12.615499    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819044    1.864575   13.949219    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820479    1.850192   16.553910    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511067    0.001511   15.215234    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508573    0.000578   17.838297    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.814763    1.849945   19.165519    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.799540    1.850815   21.768469    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.508997   -0.017101   20.451213    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487700   -0.024208   23.055749    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.777414    1.853337   24.284049    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820136    5.529483   11.348129    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.571896    3.705960    9.725314    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506334    3.698975   12.543636    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.818833    5.537839   13.948656    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817753    5.552401   16.554387    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.508358    3.700169   15.216598    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510342    3.701200   17.838583    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.825045    5.553223   19.166818    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.834272    5.549839   21.775267    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.509318    3.718934   20.449155    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487667    3.722588   23.057360    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.840388    5.548455   24.298200    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.301906    1.784270   26.284656    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.842697    3.646307    8.109528    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.901836    5.594705   26.279772    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.202727   -0.122205    8.116625    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.691096   -0.033490    8.109683    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.403353    5.470614   26.281366    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.324565    3.727306    8.102995    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.188235    1.811019   26.287730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:44:29 -5749.279904  -3.77
iter:   2 19:46:00 -5749.573948  -3.57  -2.91
iter:   3 19:47:22 -5749.206896c -4.17  -2.57
iter:   4 19:48:48 -5749.202794c -5.07  -3.43
iter:   5 19:50:18 -5749.201845c -5.34  -3.57
iter:   6 19:51:42 -5749.201675c -5.59  -3.78
iter:   7 19:53:05 -5749.200997c -6.01  -3.92
iter:   8 19:54:27 -5749.200959c -6.30  -4.02c
iter:   9 19:55:51 -5749.200922c -6.59  -4.18c
iter:  10 19:57:18 -5749.200843c -7.03  -4.26c
iter:  11 19:58:40 -5749.200875c -6.78  -4.48c
iter:  12 20:00:10 -5749.200808c -7.68c -4.57c

Converged after 12 iterations.

Dipole moment: (-49.163132, 12.003768, 0.001407) |e|*Ang

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

Kinetic:       +559.905495
Potential:     -618.900240
External:        +0.000000
XC:            -5689.045079
Entropy (-ST):   -0.711271
Local:           -0.805348
--------------------------
Free energy:   -5749.556444
Extrapolated:  -5749.200808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.33751    0.91563
  0   423      0.35612    0.82421
  0   424      0.45713    0.40675
  0   425      0.47871    0.34127

  1   422     -0.06670    1.95926
  1   423      0.04879    1.87617
  1   424      0.07038    1.84859
  1   425      0.10048    1.80071


Fermi level: 0.32060

No gap

Forces in eV/Ang:
  0 Cu   -0.00025   -0.00030   -0.00107
  1 Cu    0.00014    0.01142    0.00431
  2 Cu    0.00440   -0.01003    0.00116
  3 Cu    0.01963   -0.00324   -0.01017
  4 Cu    0.00737    0.00076   -0.00154
  5 Cu    0.00352   -0.00196   -0.00705
  6 Cu    0.00138   -0.00305    0.00203
  7 Cu    0.00180   -0.00108   -0.00613
  8 Cu    0.00333   -0.00044   -0.00269
  9 Cu    0.00461   -0.00350    0.00344
 10 Cu   -0.00028   -0.00109   -0.00677
 11 Cu   -0.00446    0.00169    0.00445
 12 Cu   -0.00062    0.00388    0.00408
 13 Cu    0.00235   -0.00043    0.00106
 14 Cu    0.00677   -0.00054    0.00815
 15 Cu    0.00157   -0.00058   -0.00105
 16 Cu   -0.00272    0.00072    0.00557
 17 Cu   -0.00529   -0.00041    0.01196
 18 Cu   -0.00283    0.00023   -0.00016
 19 Cu   -0.00300    0.00590    0.00505
 20 Cu   -0.00408   -0.01738    0.01431
 21 Cu   -0.00074    0.00325    0.00694
 22 Cu    0.01855   -0.00147    0.00076
 23 Cu   -0.00155   -0.00586    0.00730
 24 Cu    0.00393   -0.00156    0.00752
 25 Cu    0.00016   -0.01003   -0.00169
 26 Cu    0.00403    0.01081   -0.00157
 27 Cu    0.00036   -0.00060    0.00332
 28 Cu   -0.00063    0.00091   -0.01349
 29 Cu    0.00416    0.00231   -0.00328
 30 Cu    0.00080    0.00391   -0.00212
 31 Cu    0.00522    0.00242   -0.00109
 32 Cu   -0.00098    0.00040    0.00039
 33 Cu    0.00025    0.00359   -0.00166
 34 Cu   -0.00161    0.00092    0.00015
 35 Cu    0.00735   -0.00164    0.00171
 36 Cu    0.00418   -0.00402    0.00061
 37 Cu   -0.00481    0.00036    0.00134
 38 Cu   -0.00423    0.00049    0.00105
 39 Cu    0.00048    0.00050    0.00553
 40 Cu   -0.00239   -0.00033    0.00882
 41 Cu   -0.01107    0.00125    0.01116
 42 Cu    0.00220    0.00155    0.00287
 43 Cu   -0.00273   -0.00572    0.00175
 44 Cu   -0.00464    0.01650    0.00914
 45 Cu   -0.00191   -0.00502    0.00082
 46 Cu   -0.02293   -0.00257    0.01616
 47 Cu   -0.00147    0.00664    0.00655
 48 Cu    0.00377   -0.00908   -0.00719
 49 Cu    0.02395    0.00223    0.01056
 50 Cu    0.01691   -0.00032   -0.01452
 51 Cu    0.00448    0.00669   -0.00284
 52 Cu   -0.00432    0.00401   -0.00234
 53 Cu    0.00417   -0.00066   -0.00098
 54 Cu   -0.00046   -0.00420   -0.00053
 55 Cu   -0.00839    0.00159   -0.00151
 56 Cu    0.00484    0.00035    0.00386
 57 Cu    0.00046   -0.00290    0.00380
 58 Cu    0.00039    0.01120    0.00178
 59 Cu    0.00409    0.00073    0.02060
 60 Cu    0.00396    0.00941   -0.01323
 61 Cu   -0.03702   -0.00381    0.00167
 62 Cu    0.00738    0.00149   -0.01542
 63 Cu    0.00471   -0.00608   -0.00658
 64 Cu    0.00155   -0.00426   -0.00482
 65 Cu   -0.00572    0.00065   -0.00677
 66 Cu   -0.00402    0.00385   -0.00472
 67 Cu    0.00723   -0.00169   -0.00475
 68 Cu   -0.00842    0.00013    0.00210
 69 Cu    0.00018    0.00281   -0.00126
 70 Cu    0.00021   -0.01047   -0.00388
 71 Cu    0.00087   -0.00099    0.00557
 72 Cl    0.02723   -0.00833    0.02135
 73 Cl   -0.04842    0.00425   -0.03529
 74 Cl   -0.01745   -0.01157    0.01184
 75 Cl    0.01244    0.02909   -0.01433
 76 Cl   -0.00511   -0.00454   -0.05881
 77 Cl    0.00874   -0.00044    0.02879
 78 Cl   -0.05006   -0.02574   -0.01831
 79 Cl    0.03367    0.01863   -0.00576

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.926429   -0.009312    9.723700    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.617547    1.828798   11.333486    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.217000    1.853835   11.291168    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.261844    0.009092   10.090978    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.268011    0.000818   12.617477    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203427    1.853074   13.914420    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.590137    1.832040   13.942344    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.917910    0.000209   12.533556    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.900581    0.000280   15.213408    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588548    1.849940   16.553955    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201220    1.851198   16.543688    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.272226   -0.000752   15.228289    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280099    0.001013   17.838424    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205764    1.851208   19.176657    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591521    1.851759   19.176133    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896108    0.000517   17.846406    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895255    0.002087   20.472320    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595148    1.851486   21.850552    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.210172    1.851838   21.787224    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278974    0.017674   20.443085    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282571    0.018681   23.046636    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.225895    1.852565   24.307071    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.561877    1.839193   24.673737    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.886234    0.003620   23.093384    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.883062    3.702896   10.073726    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.615807    5.571084   11.334206    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.218148    5.544470   11.296309    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.333420    3.694636   10.112171    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.299732    3.699839   12.626168    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203689    5.549268   13.917134    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.589798    5.570662   13.939579    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888994    3.700539   12.598888    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892179    3.700938   15.212533    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589804    5.552333   16.552944    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201993    5.551107   16.543903    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284776    3.702276   15.229645    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278475    3.700630   17.839374    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.197769    5.551574   19.176874    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585819    5.550737   19.174809    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896866    3.700768   17.845948    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894677    3.700413   20.474198    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.574869    5.552358   21.776965    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.183787    5.550722   21.856680    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279149    3.684406   20.444878    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.283836    3.680976   23.050569    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.174028    5.549593   24.673713    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.538290    5.557385   24.283863    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.885626    3.697335   23.097227    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820010    1.867298   11.344567    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.563647   -0.001043   10.105156    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.525307   -0.000224   12.613777    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819522    1.866734   13.949282    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819588    1.851406   16.553788    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511547    0.001391   15.216130    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508307   -0.000382   17.838249    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.813064    1.850178   19.163465    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.799476    1.850840   21.768573    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.508529   -0.018765   20.451509    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487613   -0.021489   23.056720    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.778530    1.853598   24.287746    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820999    5.531280   11.344365    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.563782    3.705181    9.723005    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506537    3.699465   12.540902    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819339    5.535828   13.947805    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817921    5.551144   16.553274    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.506975    3.700238   15.215299    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509390    3.702102   17.837086    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.826206    5.552919   19.164123    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.833381    5.549940   21.774848    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.508790    3.720586   20.448304    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487527    3.719973   23.056920    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.838777    5.548078   24.298297    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.310084    1.782565   26.288551    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.829384    3.647123    8.104595    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.900458    5.592212   26.283708    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.202468   -0.115798    8.114659    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.693934   -0.034279    8.102108    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.402814    5.470351   26.289355    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.315843    3.721537    8.101132    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.182221    1.815134   26.287490    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:02:24 -5749.213681  -3.86
iter:   2 20:03:47 -5749.207488  -4.93  -3.38
iter:   3 20:05:32 -5749.208980c -5.37  -3.51
iter:   4 20:06:53 -5749.209757c -5.31  -3.51
iter:   5 20:08:16 -5749.205603c -5.35  -3.49
iter:   6 20:09:39 -5749.204745c -6.01  -3.99
iter:   7 20:11:03 -5749.204733c -6.90  -4.15c
iter:   8 20:12:58 -5749.204707c -6.66  -4.21c
iter:   9 20:14:21 -5749.204940c -6.80  -4.37c
iter:  10 20:15:43 -5749.204870c -7.46c -4.45c

Converged after 10 iterations.

Dipole moment: (-49.687017, 11.737029, 0.001165) |e|*Ang

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

Kinetic:       +559.449750
Potential:     -618.565026
External:        +0.000000
XC:            -5688.905532
Entropy (-ST):   -0.711321
Local:           -0.828402
--------------------------
Free energy:   -5749.560531
Extrapolated:  -5749.204870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.33656    0.91464
  0   423      0.35510    0.82360
  0   424      0.45496    0.41008
  0   425      0.47876    0.33789

  1   422     -0.06853    1.95953
  1   423      0.04743    1.87641
  1   424      0.06990    1.84765
  1   425      0.09930    1.80076


Fermi level: 0.31945

No gap

Forces in eV/Ang:
  0 Cu    0.01858    0.00043   -0.00014
  1 Cu    0.00108    0.00002    0.00572
  2 Cu    0.00030   -0.00701    0.00055
  3 Cu    0.00069   -0.00057    0.01406
  4 Cu    0.01387    0.00012   -0.01056
  5 Cu    0.00342   -0.00149   -0.00148
  6 Cu    0.00134    0.00318    0.00082
  7 Cu   -0.00427   -0.00022   -0.00419
  8 Cu    0.00249    0.00008    0.00070
  9 Cu    0.00225   -0.00116    0.00028
 10 Cu    0.00004   -0.00051   -0.00182
 11 Cu   -0.00247    0.00176   -0.00836
 12 Cu   -0.00118    0.00051   -0.00164
 13 Cu    0.00110    0.00026    0.00393
 14 Cu    0.00177   -0.00032    0.00042
 15 Cu    0.00084    0.00002   -0.00212
 16 Cu   -0.00344   -0.00153    0.00093
 17 Cu   -0.01289   -0.00013    0.01691
 18 Cu   -0.00499   -0.00012   -0.00105
 19 Cu   -0.00341   -0.00307    0.00699
 20 Cu   -0.00670    0.00710   -0.00081
 21 Cu    0.00517    0.00177    0.00618
 22 Cu    0.02032   -0.00041   -0.00831
 23 Cu    0.00055   -0.00474    0.00126
 24 Cu   -0.00686   -0.00048    0.00197
 25 Cu    0.00167   -0.00125    0.00312
 26 Cu    0.00028    0.00747   -0.00147
 27 Cu   -0.00994    0.00122   -0.02676
 28 Cu   -0.00493   -0.00012   -0.00991
 29 Cu    0.00367    0.00197   -0.00016
 30 Cu    0.00092   -0.00239   -0.00019
 31 Cu    0.00846    0.00092    0.00241
 32 Cu    0.00086    0.00048   -0.00608
 33 Cu    0.00049    0.00108    0.00177
 34 Cu   -0.00115    0.00037   -0.00302
 35 Cu    0.00376   -0.00117   -0.00824
 36 Cu    0.00175   -0.00066   -0.00065
 37 Cu   -0.00192    0.00005   -0.00520
 38 Cu   -0.00352    0.00079    0.01117
 39 Cu    0.00012   -0.00019   -0.00167
 40 Cu   -0.00350    0.00186    0.00220
 41 Cu    0.00086   -0.00022   -0.00226
 42 Cu    0.00583    0.00046    0.00911
 43 Cu   -0.00275    0.00338    0.00563
 44 Cu   -0.00624   -0.00709   -0.00432
 45 Cu   -0.00837   -0.00430   -0.00375
 46 Cu    0.01047   -0.00336    0.06599
 47 Cu    0.00041    0.00481   -0.00039
 48 Cu    0.00662    0.00107   -0.00012
 49 Cu   -0.00162    0.00093   -0.04286
 50 Cu    0.00035   -0.00040   -0.00396
 51 Cu    0.00392   -0.00108   -0.00664
 52 Cu   -0.00190    0.00046   -0.00383
 53 Cu    0.00393   -0.00087   -0.01141
 54 Cu    0.00046   -0.00180   -0.00580
 55 Cu   -0.00367    0.00177    0.00433
 56 Cu    0.01002    0.00013    0.01521
 57 Cu    0.00187    0.00421   -0.00152
 58 Cu    0.00073    0.00120   -0.00200
 59 Cu   -0.00363    0.00074   -0.00834
 60 Cu    0.00605   -0.00118   -0.00290
 61 Cu   -0.02204   -0.00345   -0.00627
 62 Cu    0.00976    0.00045   -0.01345
 63 Cu    0.00441    0.00124   -0.00736
 64 Cu    0.00108   -0.00070   -0.00266
 65 Cu   -0.00204    0.00129   -0.00601
 66 Cu   -0.00172    0.00153   -0.00467
 67 Cu    0.00337   -0.00135    0.00449
 68 Cu   -0.01164   -0.00061    0.00276
 69 Cu    0.00146   -0.00418   -0.00304
 70 Cu    0.00059   -0.00050   -0.00558
 71 Cu   -0.01954    0.00020    0.03113
 72 Cl    0.02012   -0.00693    0.01837
 73 Cl   -0.03861    0.00387   -0.01059
 74 Cl    0.00300   -0.00844   -0.01541
 75 Cl    0.01859    0.01924   -0.02773
 76 Cl    0.00479   -0.00327    0.02005
 77 Cl   -0.01403    0.00103   -0.02865
 78 Cl   -0.04314   -0.01810    0.02649
 79 Cl    0.03505    0.01354    0.02444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.930457   -0.009430    9.717543    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.618510    1.831736   11.334815    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.218386    1.850023   11.289814    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.268816    0.008169   10.088786    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.271054    0.000962   12.616783    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204702    1.852130   13.911394    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591538    1.830806   13.943057    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.919550   -0.000295   12.530957    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.902098    0.000075   15.212080    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590205    1.848783   16.555437    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201084    1.850972   16.541184    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.270901   -0.000243   15.230825    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279950    0.002868   17.839030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206207    1.851050   19.175052    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.594003    1.851569   19.177928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896762    0.000387   17.845488    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894262    0.001724   20.474065    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594045    1.851314   21.856515    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.208868    1.851885   21.787542    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278370    0.020202   20.444123    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.280926    0.014621   23.051113    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.224792    1.853930   24.307294    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.570485    1.838528   24.676473    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.885211    0.001338   23.096329    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.886350    3.702194   10.074833    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.616599    5.568658   11.332911    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.219528    5.548627   11.293870    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.330186    3.694589   10.105142    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.300594    3.700314   12.623327    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.205195    5.550338   13.915422    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.590987    5.572203   13.938930    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891783    3.701484   12.599806    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892255    3.701162   15.213513    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590161    5.553540   16.552411    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201407    5.551295   16.543531    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.287307    3.701783   15.230675    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280014    3.698750   17.838573    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.195969    5.551678   19.176824    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584944    5.550894   19.174240    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897109    3.700876   17.847196    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893717    3.700948   20.477183    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.571422    5.552794   21.780013    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.182935    5.551293   21.858572    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278782    3.681962   20.444806    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282194    3.684877   23.052940    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.172130    5.547437   24.677783    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.534704    5.556116   24.293522    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.884510    3.699981   23.099663    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.821975    1.864872   11.341302    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.565763   -0.000388   10.093699    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.530658   -0.000487   12.611043    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820617    1.869591   13.948509    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818127    1.853166   16.553130    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512673    0.001099   15.215888    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507976   -0.001932   17.837273    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.810294    1.850736   19.160946    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.800391    1.850899   21.771027    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.508001   -0.020462   20.451512    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487657   -0.017369   23.057901    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.778995    1.854082   24.290632    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.823040    5.533712   11.338617    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.549525    3.703633    9.718598    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.507862    3.700227   12.535439    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820546    5.533194   13.945693    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818265    5.549291   16.551368    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.504808    3.700512   15.212697    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.507837    3.703537   17.834232    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.828138    5.552323   19.160708    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.830973    5.549997   21.775273    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.508113    3.722275   20.446556    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487483    3.716080   23.055669    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834909    5.547566   24.301231    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.323656    1.779256   26.296954    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.805239    3.648811    8.097977    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.897960    5.587612   26.288192    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.204724   -0.104309    8.108833    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.698906   -0.035800    8.097236    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.401339    5.470074   26.298363    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.298008    3.711109    8.103511    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.168481    1.822643   26.291872    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:17:58 -5749.246581  -3.41
iter:   2 20:19:21 -5749.258000  -3.99  -3.01
iter:   3 20:21:17 -5749.227758c -4.56  -3.01
iter:   4 20:23:11 -5749.214964c -5.03  -3.21
iter:   5 20:24:34 -5749.210721c -5.12  -3.39
iter:   6 20:25:57 -5749.210146c -5.72  -3.76
iter:   7 20:27:20 -5749.209777c -6.26  -3.91
iter:   8 20:28:52 -5749.209809c -6.96  -3.97
iter:   9 20:30:38 -5749.209748c -6.43  -4.09c
iter:  10 20:32:09 -5749.209809c -6.92  -4.36c
iter:  11 20:33:59 -5749.209766c -7.43c -4.24c

Converged after 11 iterations.

Dipole moment: (-50.785166, 11.217759, -0.008436) |e|*Ang

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

Kinetic:       +558.513027
Potential:     -617.846016
External:        +0.000000
XC:            -5688.699515
Entropy (-ST):   -0.711070
Local:           -0.821727
--------------------------
Free energy:   -5749.565301
Extrapolated:  -5749.209766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.33608    0.91214
  0   423      0.35444    0.82201
  0   424      0.45348    0.41169
  0   425      0.47948    0.33312

  1   422     -0.07109    1.96014
  1   423      0.04682    1.87598
  1   424      0.06972    1.84651
  1   425      0.09788    1.80154


Fermi level: 0.31846

No gap

Forces in eV/Ang:
  0 Cu   -0.00027    0.00180    0.00856
  1 Cu   -0.00074   -0.00327   -0.00278
  2 Cu    0.00364    0.00048    0.00262
  3 Cu   -0.00771    0.00234    0.01885
  4 Cu    0.00660   -0.00074   -0.00871
  5 Cu    0.00462   -0.00119    0.00486
  6 Cu   -0.00183    0.00917    0.00076
  7 Cu   -0.00731    0.00088    0.00082
  8 Cu   -0.00379    0.00086    0.00201
  9 Cu   -0.00510    0.00152   -0.00509
 10 Cu    0.00233   -0.00083    0.00501
 11 Cu    0.00386    0.00070   -0.02533
 12 Cu   -0.00260   -0.00464    0.00162
 13 Cu   -0.00105   -0.00016    0.01712
 14 Cu   -0.01065   -0.00071    0.00550
 15 Cu   -0.00233    0.00002    0.00727
 16 Cu   -0.00182   -0.00091    0.00184
 17 Cu   -0.01115   -0.00133    0.00842
 18 Cu   -0.00755   -0.00192   -0.00838
 19 Cu   -0.00547   -0.01123    0.01045
 20 Cu   -0.00286    0.02176   -0.00823
 21 Cu    0.00193   -0.00102    0.02288
 22 Cu    0.00676    0.00075    0.00346
 23 Cu    0.00128   -0.00483    0.00016
 24 Cu   -0.04009    0.00111    0.04349
 25 Cu    0.00065   -0.00002    0.00104
 26 Cu    0.00376   -0.00111    0.00175
 27 Cu    0.01273    0.00083    0.01969
 28 Cu   -0.00232   -0.00162   -0.00920
 29 Cu    0.00373    0.00188    0.00111
 30 Cu   -0.00256   -0.00858    0.00533
 31 Cu    0.00552   -0.00157   -0.00186
 32 Cu    0.00104    0.00033   -0.01371
 33 Cu   -0.00324   -0.00162    0.00630
 34 Cu    0.00080    0.00090   -0.00533
 35 Cu   -0.00427    0.00035   -0.01848
 36 Cu   -0.00402    0.00466    0.00746
 37 Cu    0.00578    0.00078    0.00111
 38 Cu   -0.00275    0.00162    0.02348
 39 Cu   -0.00244   -0.00016   -0.00175
 40 Cu   -0.00227    0.00093   -0.00152
 41 Cu    0.01123   -0.00062   -0.00238
 42 Cu    0.00984    0.00020    0.00932
 43 Cu   -0.00450    0.01147    0.01235
 44 Cu   -0.00184   -0.02083   -0.00779
 45 Cu   -0.00954   -0.00246   -0.00111
 46 Cu    0.01900    0.00037    0.04240
 47 Cu    0.00115    0.00326   -0.00262
 48 Cu    0.00151    0.00745    0.00343
 49 Cu    0.03757    0.00246    0.05050
 50 Cu   -0.01148   -0.00005   -0.01129
 51 Cu    0.00482   -0.01069   -0.01123
 52 Cu    0.00400   -0.00472   -0.00585
 53 Cu    0.00528   -0.00050   -0.02081
 54 Cu    0.00441    0.00259   -0.00183
 55 Cu    0.00841   -0.00026    0.02299
 56 Cu    0.00504   -0.00127   -0.00071
 57 Cu    0.00330    0.01269   -0.00093
 58 Cu   -0.00274   -0.01913   -0.00522
 59 Cu    0.02600   -0.00058    0.04333
 60 Cu    0.00037   -0.00747    0.00695
 61 Cu   -0.00928   -0.00367    0.00319
 62 Cu    0.01017   -0.00126   -0.01278
 63 Cu    0.00662    0.01042   -0.00702
 64 Cu    0.00351    0.00478    0.00002
 65 Cu    0.00920    0.00119   -0.00585
 66 Cu    0.00573   -0.00257    0.00713
 67 Cu   -0.00540    0.00103    0.02393
 68 Cu   -0.00957    0.00002    0.00046
 69 Cu    0.00277   -0.01246    0.00334
 70 Cu   -0.00285    0.02002   -0.00394
 71 Cu   -0.02603    0.00052    0.02157
 72 Cl    0.02145   -0.00369   -0.01853
 73 Cl   -0.00599    0.00190   -0.05867
 74 Cl   -0.00361   -0.00414   -0.02083
 75 Cl    0.01879    0.01093   -0.03289
 76 Cl   -0.01740   -0.00331   -0.08806
 77 Cl   -0.00073   -0.00105   -0.02749
 78 Cl   -0.05218   -0.00834   -0.04713
 79 Cl    0.00970    0.00949   -0.04537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.933846   -0.009321    9.714700    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.619142    1.834168   11.335387    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.219779    1.846963   11.289106    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.274675    0.007317   10.085599    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.274543    0.000993   12.615052    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.206304    1.851231   13.909515    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.592584    1.830952   13.943631    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.919938   -0.000596   12.529609    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.902899   -0.000011   15.211264    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590977    1.848039   16.556104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201251    1.850733   16.539709    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.270367    0.000250   15.229996    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279532    0.003976   17.839637    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206392    1.850895   19.175468    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.594782    1.851331   19.179869    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897042    0.000315   17.845479    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893241    0.001339   20.475543    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591826    1.851055   21.862379    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.206872    1.851735   21.787734    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277251    0.021021   20.446174    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.279426    0.012630   23.054306    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.224513    1.854885   24.310731    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.578706    1.838093   24.676936    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.884402   -0.001150   23.098222    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.885506    3.701714   10.077203    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.617243    5.566307   11.331824    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.220960    5.551927   11.292229    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.328290    3.694775   10.099674    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.300874    3.700516   12.619741    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.206885    5.551429   13.914183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.591750    5.572387   13.938939    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894887    3.702063   12.600140    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892496    3.701397   15.212825    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590092    5.554320   16.552635    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201021    5.551511   16.542553    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.288837    3.701417   15.229431    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280839    3.697630   17.838562    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.195180    5.551853   19.176700    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584016    5.551204   19.176248    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897024    3.700918   17.847897    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.892666    3.701489   20.479316    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.569899    5.553062   21.783563    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.183343    5.551779   21.860548    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278008    3.681254   20.446143    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.280743    3.686806   23.054466    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.169961    5.545406   24.677824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.531375    5.555263   24.302582    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.883651    3.702545   23.100840    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.823766    1.863431   11.338550    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.570493    0.000345   10.085656    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.533570   -0.000695   12.607604    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822024    1.870712   13.946438    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.817390    1.854168   16.551923    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.514160    0.000794   15.213269    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508194   -0.002909   17.836181    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.809056    1.851172   19.161234    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.801824    1.850829   21.773626    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.507886   -0.020363   20.451277    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487495   -0.015399   23.058367    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.782118    1.854362   24.298216    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.824727    5.535135   11.334314    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.535918    3.701915    9.716478    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510128    3.700710   12.529656    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822284    5.532232   13.942994    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818941    5.548218   16.549672    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.504125    3.700874   15.209877    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.507195    3.704420   17.832487    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.828934    5.551939   19.160459    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.827886    5.550032   21.776511    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.507784    3.722204   20.445388    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487250    3.714377   23.054390    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.830129    5.547257   24.305205    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.336201    1.776108   26.302387    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.784864    3.650530    8.088674    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.894005    5.583348   26.290934    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.208668   -0.093441    8.103528    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.701420   -0.037426    8.087093    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.402070    5.469589   26.307000    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.277320    3.701601    8.101356    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.155335    1.829891   26.291023    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:36:21 -5749.274370  -3.46
iter:   2 20:37:44 -5749.246269  -3.84  -2.92
iter:   3 20:39:06 -5749.216751c -4.90  -3.15
iter:   4 20:40:27 -5749.224523c -5.23  -3.56
iter:   5 20:41:55 -5749.214167c -5.21  -3.31
iter:   6 20:43:18 -5749.213990c -5.81  -3.82
iter:   7 20:44:40 -5749.213701c -6.39  -3.95
iter:   8 20:46:17 -5749.213876c -6.42  -4.09c
iter:   9 20:47:49 -5749.213724c -6.89  -4.21c
iter:  10 20:49:25 -5749.213837c -6.85  -4.34c
iter:  11 20:50:48 -5749.213906c -6.51  -4.25c
iter:  12 20:52:10 -5749.213681c -7.06  -4.18c
iter:  13 20:53:40 -5749.213671c -7.98c -4.66c

Converged after 13 iterations.

Dipole moment: (-51.947164, 10.690849, -0.003352) |e|*Ang

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

Kinetic:       +557.275819
Potential:     -616.830688
External:        +0.000000
XC:            -5688.475371
Entropy (-ST):   -0.710754
Local:           -0.828054
--------------------------
Free energy:   -5749.569048
Extrapolated:  -5749.213671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.33413    0.90747
  0   423      0.35226    0.81859
  0   424      0.45022    0.41288
  0   425      0.47819    0.32869

  1   422     -0.07602    1.96093
  1   423      0.04421    1.87565
  1   424      0.06737    1.84574
  1   425      0.09492    1.80166


Fermi level: 0.31557

No gap

Forces in eV/Ang:
  0 Cu    0.01118    0.00200   -0.00951
  1 Cu    0.00030   -0.00972   -0.00825
  2 Cu    0.00317    0.00287   -0.00819
  3 Cu   -0.00708    0.00313    0.01284
  4 Cu    0.00032   -0.00175   -0.01077
  5 Cu    0.00511    0.00156    0.00398
  6 Cu    0.00051    0.00950   -0.00446
  7 Cu   -0.00614    0.00035    0.00032
  8 Cu   -0.00374    0.00127    0.00200
  9 Cu   -0.00732    0.00335   -0.00526
 10 Cu    0.00397   -0.00042    0.00617
 11 Cu    0.00732   -0.00049   -0.02182
 12 Cu   -0.00249   -0.00623    0.00033
 13 Cu   -0.00522   -0.00004    0.01161
 14 Cu   -0.01290   -0.00050    0.00607
 15 Cu   -0.00339    0.00026    0.00930
 16 Cu   -0.00127    0.00006    0.00282
 17 Cu    0.00026   -0.00203    0.00191
 18 Cu   -0.00473   -0.00220    0.00495
 19 Cu   -0.00252   -0.01231    0.00834
 20 Cu   -0.00293    0.01511    0.00297
 21 Cu    0.02086   -0.00019   -0.01677
 22 Cu    0.01460    0.00106    0.00489
 23 Cu    0.00183    0.00084    0.01104
 24 Cu   -0.02294    0.00026    0.00659
 25 Cu    0.00140    0.00672   -0.00093
 26 Cu    0.00322   -0.00373   -0.00872
 27 Cu   -0.00848    0.00108   -0.02025
 28 Cu    0.00496   -0.00077   -0.00471
 29 Cu    0.00358   -0.00099   -0.00296
 30 Cu    0.00023   -0.00946    0.00120
 31 Cu    0.00626   -0.00172   -0.00074
 32 Cu    0.00461    0.00000   -0.01086
 33 Cu   -0.00416   -0.00317    0.00782
 34 Cu    0.00350    0.00072   -0.00609
 35 Cu   -0.00873    0.00142   -0.01532
 36 Cu   -0.00614    0.00653    0.00686
 37 Cu    0.00644    0.00048    0.00311
 38 Cu   -0.00085    0.00128    0.01840
 39 Cu   -0.00274   -0.00014   -0.00172
 40 Cu   -0.00163   -0.00028   -0.00338
 41 Cu    0.00802    0.00017    0.00499
 42 Cu    0.00506    0.00037    0.00296
 43 Cu   -0.00179    0.01208    0.01089
 44 Cu   -0.00213   -0.01466    0.00585
 45 Cu   -0.01803   -0.00204    0.01127
 46 Cu    0.01907    0.00125    0.04491
 47 Cu    0.00190   -0.00326    0.00826
 48 Cu    0.00130    0.00590   -0.00570
 49 Cu    0.01980    0.00172    0.01948
 50 Cu   -0.01007   -0.00011   -0.01618
 51 Cu    0.00330   -0.01072   -0.01248
 52 Cu    0.00598   -0.00595   -0.00545
 53 Cu    0.00413    0.00026   -0.01575
 54 Cu    0.00486    0.00504   -0.00349
 55 Cu    0.01274   -0.00160    0.01685
 56 Cu   -0.01042   -0.00190    0.00667
 57 Cu   -0.00073    0.01210    0.00049
 58 Cu   -0.00270   -0.00868    0.00623
 59 Cu   -0.00190   -0.00005   -0.00710
 60 Cu    0.00036   -0.00578    0.00027
 61 Cu   -0.00983   -0.00386   -0.01629
 62 Cu    0.00319   -0.00112   -0.00642
 63 Cu    0.00512    0.01052   -0.00757
 64 Cu    0.00293    0.00631    0.00035
 65 Cu    0.01346    0.00030   -0.00652
 66 Cu    0.00756   -0.00478    0.00683
 67 Cu   -0.00908    0.00223    0.01973
 68 Cu    0.00051    0.00118    0.00413
 69 Cu   -0.00130   -0.01177    0.00632
 70 Cu   -0.00311    0.00876    0.01039
 71 Cu   -0.01134    0.00039    0.00448
 72 Cl   -0.00125   -0.00415    0.00369
 73 Cl   -0.00941    0.00139    0.01731
 74 Cl   -0.00611   -0.00385   -0.00628
 75 Cl    0.01400    0.01228   -0.00655
 76 Cl   -0.00756   -0.00071   -0.00440
 77 Cl   -0.00543   -0.00064   -0.05501
 78 Cl   -0.02663   -0.00939    0.01713
 79 Cl    0.02235    0.00866    0.01728

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.939694   -0.008976    9.706985    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.620231    1.836165   11.334896    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.222284    1.843134   11.286363    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.283186    0.006526   10.081389    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278738    0.000783   12.612153    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209101    1.850243   13.907069    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.594260    1.831950   13.943764    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.920270   -0.001047   12.527386    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.903607    0.000021   15.210161    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.591144    1.847414   16.556516    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202002    1.850359   16.538272    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.270592    0.000789   15.227039    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278708    0.004829   17.840599    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205856    1.850657   19.176872    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.594428    1.850947   19.183487    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897010    0.000232   17.846678    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891775    0.000874   20.478157    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589862    1.850398   21.870326    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203781    1.851248   21.788866    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275632    0.021049   20.449623    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277206    0.010943   23.059933    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.226878    1.856314   24.310915    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.591916    1.837563   24.679909    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.883372   -0.004290   23.103086    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.883268    3.700973   10.080174    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.618395    5.564203   11.329848    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.223517    5.555988   11.288102    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.324040    3.695057   10.089105    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.302582    3.700798   12.614713    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.209607    5.552732   13.911739    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.593029    5.571817   13.938911    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899813    3.702715   12.600839    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893487    3.701707   15.211072    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589484    5.555032   16.553831    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201007    5.551901   16.540550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.289837    3.701136   15.226542    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.281228    3.696811   17.839328    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.194784    5.552147   19.177289    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.582757    5.551752   19.180425    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896590    3.700991   17.848893    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.891127    3.702130   20.482040    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.568180    5.553561   21.789619    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.183875    5.552545   21.863507    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276925    3.681319   20.448902    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278675    3.688418   23.058149    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.164768    5.542344   24.681516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.528013    5.554343   24.317434    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.882558    3.705503   23.104374    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.826236    1.862201   11.333630    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.578763    0.001575   10.077010    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.536995   -0.001020   12.600820    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824227    1.871326   13.942346    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.817108    1.854923   16.549736    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.516601    0.000447   15.208510    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509032   -0.003627   17.834361    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.808900    1.851497   19.162968    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.801400    1.850466   21.777539    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.507323   -0.019223   20.451131    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.486801   -0.013273   23.060425    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.785414    1.854815   24.306254    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.827022    5.536405   11.327869    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.515492    3.699071    9.709658    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512975    3.701310   12.521125    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825138    5.531831   13.938551    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820181    5.547422   16.547357    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.504804    3.701340   15.205201    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.507213    3.705052   17.830846    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.828889    5.551734   19.161756    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.824496    5.550315   21.778428    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.506872    3.721140   20.444596    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.486383    3.712587   23.054507    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.823182    5.546769   24.309080    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.353741    1.771219   26.311254    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.753996    3.653025    8.081022    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.888129    5.576944   26.295831    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.214127   -0.076550    8.097568    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.705349   -0.039627    8.074114    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.402085    5.468708   26.314231    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.246943    3.687019    8.101822    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.134732    1.841083   26.293684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:55:56 -5749.451374  -3.09
iter:   2 20:57:23 -5749.345375  -3.25  -2.63
iter:   3 20:58:54 -5749.233217c -4.25  -2.86
iter:   4 21:00:31 -5749.220536c -5.23  -3.20
iter:   5 21:02:13 -5749.217799c -5.07  -3.43
iter:   6 21:03:42 -5749.217266c -5.61  -3.64
iter:   7 21:05:26 -5749.217029c -6.12  -3.83
iter:   8 21:06:50 -5749.217265c -5.94  -3.93
iter:   9 21:08:11 -5749.217220c -6.33  -4.08c
iter:  10 21:09:36 -5749.217368c -6.35  -4.15c
iter:  11 21:11:00 -5749.217062c -6.94  -4.03c
iter:  12 21:12:25 -5749.216887c -6.60  -4.42c
iter:  13 21:14:20 -5749.216914c -7.26  -4.47c
iter:  14 21:16:01 -5749.216928c -7.44c -4.59c

Converged after 14 iterations.

Dipole moment: (-53.807573, 9.720301, -0.002437) |e|*Ang

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

Kinetic:       +556.288655
Potential:     -616.081503
External:        +0.000000
XC:            -5688.239150
Entropy (-ST):   -0.710162
Local:           -0.829849
--------------------------
Free energy:   -5749.572009
Extrapolated:  -5749.216928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.33521    0.90224
  0   423      0.35349    0.81281
  0   424      0.44944    0.41554
  0   425      0.48156    0.31963

  1   422     -0.07878    1.96199
  1   423      0.04462    1.87521
  1   424      0.06810    1.84475
  1   425      0.09509    1.80141


Fermi level: 0.31560

No gap

Forces in eV/Ang:
  0 Cu    0.01910    0.00274   -0.00537
  1 Cu    0.00023   -0.01093   -0.01214
  2 Cu   -0.00518    0.00894   -0.00911
  3 Cu   -0.01405    0.00316    0.02172
  4 Cu   -0.00776   -0.00172   -0.01169
  5 Cu    0.00191    0.00160    0.00412
  6 Cu    0.00350    0.00708   -0.01110
  7 Cu   -0.00321    0.00080    0.00355
  8 Cu   -0.00178    0.00143    0.00516
  9 Cu   -0.00561    0.00643   -0.00405
 10 Cu    0.00188    0.00118    0.00841
 11 Cu    0.01164   -0.00223   -0.01177
 12 Cu    0.00037   -0.00869   -0.00108
 13 Cu   -0.00619    0.00088    0.00238
 14 Cu   -0.01221    0.00093    0.00161
 15 Cu   -0.00303    0.00049    0.00757
 16 Cu    0.00030   -0.00098    0.00366
 17 Cu    0.00475   -0.00069   -0.01148
 18 Cu   -0.00405   -0.00081    0.00352
 19 Cu    0.00092   -0.01138    0.00768
 20 Cu    0.00257    0.01074    0.00608
 21 Cu    0.01102   -0.00324    0.00679
 22 Cu    0.00463    0.00201    0.00937
 23 Cu    0.00069    0.00453    0.01050
 24 Cu   -0.03057    0.00200    0.01792
 25 Cu    0.00020    0.00823   -0.00141
 26 Cu   -0.00501   -0.01043   -0.01099
 27 Cu   -0.00383    0.00200   -0.00170
 28 Cu    0.01146   -0.00066   -0.00700
 29 Cu    0.00081   -0.00175   -0.00512
 30 Cu    0.00511   -0.00832   -0.00205
 31 Cu    0.00187   -0.00324   -0.00608
 32 Cu    0.00697   -0.00054    0.00027
 33 Cu    0.00003   -0.00582    0.00704
 34 Cu    0.00477   -0.00046   -0.00188
 35 Cu   -0.00823    0.00259   -0.00546
 36 Cu   -0.00743    0.00936    0.00611
 37 Cu    0.00590   -0.00081    0.00133
 38 Cu    0.00210   -0.00061    0.00888
 39 Cu   -0.00076    0.00010   -0.00310
 40 Cu   -0.00005    0.00013   -0.00453
 41 Cu    0.00787   -0.00093    0.00976
 42 Cu    0.00082   -0.00143   -0.00670
 43 Cu   -0.00011    0.01072    0.01258
 44 Cu    0.00337   -0.01100    0.01082
 45 Cu   -0.00248    0.00053    0.00655
 46 Cu   -0.00992    0.00500   -0.02755
 47 Cu    0.00014   -0.00667    0.00627
 48 Cu    0.00285    0.00998   -0.00805
 49 Cu   -0.01130   -0.00130   -0.02304
 50 Cu   -0.01343    0.00065   -0.00335
 51 Cu    0.00018   -0.01040   -0.01315
 52 Cu    0.00812   -0.00742   -0.00203
 53 Cu   -0.00131    0.00118   -0.00720
 54 Cu    0.00083    0.00786   -0.00165
 55 Cu    0.01102   -0.00241    0.00823
 56 Cu   -0.01359   -0.00082    0.00511
 57 Cu   -0.00395    0.00843    0.00247
 58 Cu    0.00041   -0.01190    0.00708
 59 Cu    0.00398   -0.00104   -0.00039
 60 Cu    0.00281   -0.00908    0.00020
 61 Cu    0.00429   -0.00229    0.00047
 62 Cu   -0.00347   -0.00182    0.00629
 63 Cu   -0.00073    0.00986   -0.00697
 64 Cu   -0.00089    0.00828    0.00368
 65 Cu    0.01331   -0.00084   -0.00032
 66 Cu    0.00605   -0.00699    0.00780
 67 Cu   -0.01183    0.00276    0.01340
 68 Cu    0.00924    0.00066    0.00448
 69 Cu   -0.00295   -0.00827    0.01102
 70 Cu   -0.00013    0.01117    0.01347
 71 Cu   -0.00233    0.00131    0.00241
 72 Cl    0.00893   -0.00249   -0.03621
 73 Cl   -0.00129    0.00017   -0.00124
 74 Cl    0.00753   -0.00173   -0.01776
 75 Cl    0.00444    0.00887   -0.01315
 76 Cl    0.01024    0.00092    0.05081
 77 Cl   -0.00074   -0.00333   -0.00679
 78 Cl   -0.00749   -0.00585   -0.01145
 79 Cl    0.00036    0.00675   -0.00678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.942354   -0.008618    9.703943    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.620490    1.834840   11.333552    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.222285    1.843674   11.284842    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.282962    0.006892   10.083123    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278483    0.000524   12.610649    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.209775    1.850277   13.907295    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.594787    1.832995   13.942674    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.919897   -0.001017   12.527138    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.903381    0.000209   15.210542    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590371    1.848065   16.555982    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202393    1.850404   16.539123    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.271955    0.000618   15.224704    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278567    0.003858   17.840609    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205052    1.850714   19.177752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.592783    1.850970   19.184288    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896603    0.000267   17.847876    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891605    0.000685   20.478943    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.590092    1.850170   21.870341    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202849    1.851019   21.789107    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275420    0.019554   20.450973    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277173    0.012539   23.061010    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.228765    1.856196   24.310569    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.594201    1.837710   24.682415    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.883330   -0.004264   23.105108    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.879295    3.701069   10.083247    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.618676    5.565161   11.329529    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.223544    5.555300   11.286185    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.323336    3.695261   10.087933    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.304091    3.700740   12.613327    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.210114    5.552741   13.910857    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.593656    5.570708   13.938869    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900753    3.702423   12.600554    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894398    3.701690   15.210461    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589282    5.554452   16.554945    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201562    5.551937   16.539921    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.288905    3.701407   15.225125    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280344    3.697858   17.840272    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.195534    5.552122   19.177651    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.582755    5.551808   19.182486    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896372    3.701010   17.848660    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.890898    3.702248   20.481847    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.569040    5.553550   21.791420    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.184138    5.552517   21.863762    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276697    3.682753   20.450753    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278780    3.686802   23.059495    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.163490    5.541951   24.684212    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.526715    5.554827   24.316449    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.882454    3.705168   23.105679    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.826807    1.863582   11.332477    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.579553    0.001685   10.075334    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.535700   -0.001013   12.599302    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824625    1.870024   13.940266    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818066    1.854076   16.549102    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.516918    0.000525   15.206631    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509374   -0.002787   17.833877    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.810349    1.851244   19.164661    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.799682    1.850264   21.778437    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.506879   -0.017913   20.451300    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.486536   -0.014901   23.061353    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.786386    1.854802   24.307185    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.827564    5.535144   11.327460    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.513237    3.698379    9.707481    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513101    3.701167   12.520337    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825584    5.533097   13.937210    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820346    5.548360   16.547503    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.506591    3.701333   15.204412    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.508067    3.704295   17.831677    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.827471    5.552060   19.163996    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.825017    5.550457   21.779019    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.506473    3.719862   20.445710    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.486028    3.714188   23.055884    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.821762    5.546803   24.309604    ( 0.0000,  0.0000,  0.0000)
  72 Cl     3.357917    1.770258   26.308779    ( 0.0000,  0.0000,  0.0000)
  73 Cl     3.748884    3.653361    8.080082    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.889007    5.575910   26.294505    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.214522   -0.073220    8.095671    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.707389   -0.039809    8.076075    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.401151    5.468152   26.313970    ( 0.0000,  0.0000,  0.0000)
  78 Cl     7.241739    3.684377    8.100331    ( 0.0000,  0.0000,  0.0000)
  79 Cl    -0.132360    1.843397   26.293247    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:18:10 -5749.287387  -3.90
iter:   2 21:19:45 -5749.340817  -3.72  -2.92
iter:   3 21:21:09 -5749.255570c -4.16  -2.85
iter:   4 21:22:42 -5749.218941c -5.13  -3.08
iter:   5 21:24:03 -5749.218212c -5.76  -3.81
iter:   6 21:25:37 -5749.218379c -6.01  -3.99
iter:   7 21:27:19 -5749.218317c -6.81  -4.19c
iter:   8 21:28:42 -5749.218374c -6.65  -4.26c
iter:   9 21:30:20 -5749.218300c -7.38  -4.41c
iter:  10 21:32:06 -5749.218235c -7.38  -4.51c
iter:  11 21:33:51 -5749.218256c -8.14c -4.66c

Converged after 11 iterations.

Dipole moment: (-54.051475, 9.475638, 0.002223) |e|*Ang

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

Kinetic:       +556.339316
Potential:     -616.127821
External:        +0.000000
XC:            -5688.255517
Entropy (-ST):   -0.710137
Local:           -0.819167
--------------------------
Free energy:   -5749.573325
Extrapolated:  -5749.218256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   422      0.33670    0.90229
  0   423      0.35511    0.81216
  0   424      0.45069    0.41636
  0   425      0.48389    0.31739

  1   422     -0.07725    1.96197
  1   423      0.04617    1.87514
  1   424      0.06941    1.84500
  1   425      0.09679    1.80104


Fermi level: 0.31709

No gap

Forces in eV/Ang:
  0 Cu   -0.00212    0.00172    0.00541
  1 Cu    0.00014   -0.00751   -0.00794
  2 Cu   -0.00256    0.00549   -0.00400
  3 Cu    0.00659   -0.00273   -0.01849
  4 Cu   -0.00610   -0.00020   -0.00397
  5 Cu    0.00001    0.00020   -0.00188
  6 Cu    0.00317    0.00132   -0.00833
  7 Cu    0.00187    0.00101    0.00369
  8 Cu    0.00085    0.00057    0.00434
  9 Cu   -0.00049    0.00383    0.00015
 10 Cu   -0.00030    0.00122    0.00324
 11 Cu    0.00809   -0.00167    0.00070
 12 Cu    0.00203   -0.00363   -0.00139
 13 Cu   -0.00304    0.00088   -0.00398
 14 Cu   -0.00466    0.00109   -0.00293
 15 Cu   -0.00111    0.00040    0.00035
 16 Cu    0.00014   -0.00079    0.00413
 17 Cu    0.00145    0.00094   -0.00847
 18 Cu   -0.00168    0.00137    0.00832
 19 Cu    0.00075   -0.00228    0.00517
 20 Cu    0.00153    0.00266    0.00535
 21 Cu    0.01636   -0.00094   -0.01679
 22 Cu    0.00269    0.00200   -0.00519
 23 Cu    0.00139    0.00471    0.00390
 24 Cu    0.00021    0.00131   -0.02488
 25 Cu   -0.00128    0.00690   -0.00322
 26 Cu   -0.00258   -0.00618   -0.00654
 27 Cu   -0.01208    0.00380   -0.02035
 28 Cu    0.00584   -0.00036   -0.00456
 29 Cu   -0.00005   -0.00066   -0.00550
 30 Cu    0.00520   -0.00228   -0.00300
 31 Cu    0.00218   -0.00255   -0.00196
 32 Cu    0.00427   -0.00053    0.00502
 33 Cu    0.00341   -0.00332    0.00071
 34 Cu    0.00288   -0.00069    0.00179
 35 Cu   -0.00109    0.00145    0.00119
 36 Cu   -0.00353    0.00410    0.00086
 37 Cu    0.00134   -0.00102   -0.00279
 38 Cu    0.00171   -0.00128   -0.00117
 39 Cu    0.00077    0.00011   -0.00171
 40 Cu    0.00002    0.00015    0.00121
 41 Cu    0.00330   -0.00152    0.00627
 42 Cu   -0.00180   -0.00184   -0.00685
 43 Cu   -0.00092    0.00195    0.00857
 44 Cu    0.00215   -0.00304    0.00799
 45 Cu   -0.00370   -0.00001   -0.00657
 46 Cu   -0.00569    0.00187   -0.01008
 47 Cu    0.00095   -0.00521    0.00162
 48 Cu   -0.00395    0.00165   -0.00721
 49 Cu    0.00639   -0.00124    0.01480
 50 Cu   -0.00553    0.00147   -0.00758
 51 Cu    0.00135   -0.00235   -0.00891
 52 Cu    0.00492   -0.00329    0.00018
 53 Cu   -0.00148    0.00118    0.00165
 54 Cu   -0.00248    0.00434   -0.00028
 55 Cu    0.00253   -0.00139   -0.00200
 56 Cu   -0.00606    0.00051    0.00756
 57 Cu   -0.00351    0.00129    0.00387
 58 Cu    0.00153   -0.00255    0.00343
 59 Cu   -0.00150   -0.00178   -0.00722
 60 Cu   -0.00263   -0.00066   -0.00447
 61 Cu   -0.00712   -0.00139    0.00449
 62 Cu   -0.00194   -0.00134    0.00633
 63 Cu   -0.00094    0.00202   -0.00585
 64 Cu   -0.00235    0.00392    0.00174
 65 Cu    0.00568   -0.00116    0.00285
 66 Cu    0.00117   -0.00370    0.00115
 67 Cu   -0.00680    0.00142   -0.00028
 68 Cu    0.00564   -0.00045    0.00830
 69 Cu   -0.00196   -0.00138    0.00843
 70 Cu    0.00079    0.00187    0.00740
 71 Cu    0.01208    0.00156   -0.01677
 72 Cl   -0.00059   -0.00489    0.00695
 73 Cl   -0.00779    0.00308    0.02452
 74 Cl    0.00311   -0.00069    0.01770
 75 Cl   -0.00415    0.00884    0.01476
 76 Cl   -0.00260   -0.00220    0.00245
 77 Cl   -0.00276   -0.00233   -0.00336
 78 Cl    0.00496   -0.00421   -0.00310
 79 Cl   -0.00092    0.00673    0.01467

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    90.716    90.715   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    445.370   445.370   2.0% ||
Hamiltonian:                               120.126     0.220   0.0% |
 Atomic:                                     5.419     2.179   0.0% |
  XC Correction:                             3.240     3.240   0.0% |
 Calculate atomic Hamiltonians:             35.300    35.300   0.2% |
 Communicate:                                0.337     0.337   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.083     0.083   0.0% |
 XC 3D grid:                                78.765    10.865   0.0% |
  VdW-DF integral:                          67.899     2.782   0.0% |
   Convolution:                              4.479     4.479   0.0% |
   FFT:                                      2.315     2.315   0.0% |
   gather:                                  18.920    18.920   0.1% |
   hmm1:                                     1.349     1.349   0.0% |
   hmm2:                                     3.280     3.280   0.0% |
   iFFT:                                     2.354     2.354   0.0% |
   potential:                               24.215     0.267   0.0% |
    collect:                                 3.671     3.671   0.0% |
    p1:                                     11.420    11.420   0.1% |
    p2:                                      4.321     4.321   0.0% |
    sum:                                     4.536     4.536   0.0% |
   splines:                                  8.206     8.206   0.0% |
LCAO initialization:                       457.758     0.510   0.0% |
 LCAO eigensolver:                          16.145     0.004   0.0% |
  Blacs Orbital Layouts:                     1.151     0.003   0.0% |
   General diagonalize:                      1.129     1.129   0.0% |
   Redistribute coefs:                       0.014     0.014   0.0% |
   Send coefs to domains:                    0.006     0.006   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                14.445     0.002   0.0% |
   Scalapack redistribute:                   0.038     0.038   0.0% |
   blocked summation:                       14.405    14.405   0.1% |
  Potential matrix:                          0.289     0.289   0.0% |
  SparseAtomicCorrection:                    0.032     0.032   0.0% |
  Sum over cells:                            0.204     0.204   0.0% |
 LCAO to grid:                             437.689   437.689   2.0% ||
 Set positions (LCAO WFS):                   3.414     0.047   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.059     0.059   0.0% |
  ST tci:                                    0.601     0.601   0.0% |
  Scalapack redistribute:                    0.044     0.044   0.0% |
  blocked summation:                         2.461     2.461   0.0% |
  mktci:                                     0.197     0.197   0.0% |
PWDescriptor:                                0.861     0.861   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                               20561.555   780.677   3.6% ||
 Davidson:                               15608.653  4238.467  19.4% |-------|
  Apply H:                                1410.542  1385.619   6.3% |--|
   HMM T:                                   24.922    24.922   0.1% |
  Subspace diag:                          2523.960     0.059   0.0% |
   calc_h_matrix:                         1776.387   461.883   2.1% ||
    Apply H:                              1314.504  1288.047   5.9% |-|
     HMM T:                                 26.458    26.458   0.1% |
   diagonalize:                             97.497    97.497   0.4% |
   rotate_psi:                             650.018   650.018   3.0% ||
  calc. matrices:                         5632.801  3057.818  14.0% |-----|
   Apply H:                               2574.983  2526.700  11.6% |----|
    HMM T:                                  48.283    48.283   0.2% |
  diagonalize:                             582.778   582.778   2.7% ||
  rotate_psi:                             1220.104  1220.104   5.6% |-|
 Density:                                 1580.580     0.012   0.0% |
  Atomic density matrices:                   6.649     6.649   0.0% |
  Mix:                                     807.507   807.507   3.7% ||
  Multipole moments:                         0.319     0.319   0.0% |
  Pseudo density:                          766.093   766.083   3.5% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                             2504.382     4.361   0.0% |
  Atomic:                                  136.153    73.024   0.3% |
   XC Correction:                           63.129    63.129   0.3% |
  Calculate atomic Hamiltonians:           687.245   687.245   3.1% ||
  Communicate:                              41.279    41.279   0.2% |
  Poisson:                                   1.561     1.561   0.0% |
  XC 3D grid:                             1633.781   240.040   1.1% |
   VdW-DF integral:                       1393.741    46.803   0.2% |
    Convolution:                            77.802    77.802   0.4% |
    FFT:                                    40.029    40.029   0.2% |
    gather:                                598.454   598.454   2.7% ||
    hmm1:                                   24.044    24.044   0.1% |
    hmm2:                                   57.758    57.758   0.3% |
    iFFT:                                   43.983    43.983   0.2% |
    potential:                             504.865     5.586   0.0% |
     collect:                               77.244    77.244   0.4% |
     p1:                                   215.716   215.716   1.0% |
     p2:                                    83.670    83.670   0.4% |
     sum:                                  122.648   122.648   0.6% |
    splines:                                 0.003     0.003   0.0% |
 Orthonormalize:                            87.265     0.006   0.0% |
  calc_s_matrix:                            14.391    14.391   0.1% |
  inverse-cholesky:                          2.721     2.721   0.0% |
  projections:                              50.632    50.632   0.2% |
  rotate_psi_s:                             19.515    19.515   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     149.366   149.366   0.7% |
-------------------------------------------------------------------
Total:                                             21825.780 100.0%

Memory usage: 1.55 GiB
Date: Fri Oct 14 21:34:21 2022
