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

User:   thorkong@node051.cluster
Date:   Tue Oct 18 17:41:43 2022
Arch:   x86_64
Pid:    44237
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

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

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

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

Reference energy: -3316874.228935

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 249.76 MiB
  Calculator: 1152.51 MiB
    Density: 47.57 MiB
      Arrays: 18.37 MiB
      Localized functions: 22.13 MiB
      Mixer: 7.07 MiB
    Hamiltonian: 12.55 MiB
      Arrays: 12.01 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.54 MiB
    Wavefunctions: 1092.39 MiB
      Arrays psit_nG: 514.30 MiB
      Eigensolver: 558.32 MiB
      Projections: 2.65 MiB
      Projectors: 2.55 MiB
      PW-descriptor: 14.58 MiB

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

Number of atoms: 78
Number of atomic orbitals: 1158
Number of bands in calculation: 505
Number of valence electrons: 834
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     2.914092   -0.020556    9.715385    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610260    1.843395   11.290879    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192448    1.827104   11.306907    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.263269    0.007681   10.074440    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272008    0.001195   12.604226    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202171    1.849359   13.916210    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.588229    1.838173   13.923500    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890910   -0.000113   12.528158    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897462   -0.000715   15.205764    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.591361    1.848939   16.543447    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.200961    1.850325   16.543748    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275488    0.000216   15.224867    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279800    0.001613   17.833534    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204951    1.849781   19.182603    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.591015    1.850948   19.166009    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897188   -0.000625   17.844493    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895886   -0.000928   20.470057    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589218    1.851535   21.807927    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204491    1.851035   21.818209    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276227    0.006909   20.437013    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278398    0.011210   23.054221    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.240342    1.847574   24.403069    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.548392    1.846519   24.404020    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.904426   -0.021360   23.077817    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.858360    3.702491    9.988149    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.609196    5.554787   11.296890    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195024    5.568784   11.314846    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277253    3.697286   10.119164    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.287475    3.700946   12.634354    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202636    5.552945   13.922507    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587308    5.564730   13.923766    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893542    3.700062   12.573672    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893506    3.702152   15.209214    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590638    5.552963   16.545081    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201015    5.552299   16.547674    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284383    3.701078   15.224444    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280520    3.699770   17.832023    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200947    5.552371   19.186102    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585388    5.551196   19.168346    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897418    3.701363   17.847816    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895860    3.702571   20.475515    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.573810    5.551339   21.773827    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207306    5.549804   21.864246    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276392    3.694158   20.436991    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278748    3.686928   23.056554    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.184456    5.555077   24.678886    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.538327    5.554591   24.300120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.904910    3.720606   23.085462    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819868    1.860585   11.336704    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.557371   -0.002106   10.089029    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.524841   -0.000092   12.617398    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822190    1.858188   13.956113    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.817713    1.852252   16.560485    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512804    0.000612   15.223676    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507750   -0.001317   17.846880    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.813976    1.851043   19.167600    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.811399    1.849604   21.757357    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510720   -0.012926   20.468309    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487955   -0.007058   23.096571    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820919    1.849250   24.272604    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819160    5.537297   11.337384    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548709    3.700821    9.987058    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508657    3.698913   12.584272    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822256    5.544955   13.954225    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818562    5.550193   16.558132    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.507107    3.701149   15.225953    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.506967    3.703066   17.848707    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822849    5.551786   19.167033    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.826089    5.548990   21.787028    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510287    3.713362   20.468519    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487690    3.704575   23.101456    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834994    5.547676   24.315952    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.009113    1.789715   26.225990    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.988400    3.670442    8.165809    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.928907    5.618591   26.326676    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.169955   -0.164663    8.069667    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.670579   -0.020053    8.086206    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.425467    5.475921   26.304367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:58:11 -6013.052239
iter:   2 17:59:30 -7219.896877  +1.58  -0.83
iter:   3 18:00:48 -5824.313103  +1.57  -0.57
iter:   4 18:02:07 -5768.109908  -0.28  -1.11
iter:   5 18:03:25 -5881.065792  -1.14  -1.19
iter:   6 18:04:44 -5816.613589  -0.96  -1.05
iter:   7 18:06:05 -5869.929200  +0.14  -1.19
iter:   8 18:07:24 -5805.862256  -0.47  -1.17
iter:   9 18:08:43 -5715.526088  -1.04  -1.28
iter:  10 18:10:02 -5711.209355  -2.25  -1.45
iter:  11 18:11:20 -5704.473855  -2.53  -1.48
iter:  12 18:12:38 -5684.750948  -1.42  -1.53
iter:  13 18:14:00 -5679.975902  -2.46  -1.64
iter:  14 18:15:17 -5678.733669  -1.75  -1.71
iter:  15 18:16:36 -5678.926831  -2.17  -1.77
iter:  16 18:17:57 -5676.366168  -3.14  -1.80
iter:  17 18:19:15 -5678.341785  -2.46  -1.86
iter:  18 18:20:35 -5675.992019  -1.95  -1.89
iter:  19 18:21:54 -5675.756433  -3.10  -2.09
iter:  20 18:23:14 -5675.528644  -3.00  -2.19
iter:  21 18:24:33 -5675.391483c -3.21  -2.35
iter:  22 18:25:52 -5675.233500c -3.41  -2.46
iter:  23 18:27:14 -5675.166133c -4.31  -2.55
iter:  24 18:28:34 -5675.143787c -3.49  -2.71
iter:  25 18:29:53 -5675.109355c -4.27  -2.95
iter:  26 18:31:15 -5675.105588c -4.64  -3.15
iter:  27 18:32:35 -5675.100866c -5.05  -3.29
iter:  28 18:33:54 -5675.098729c -5.32  -3.39
iter:  29 18:35:14 -5675.098661c -5.16  -3.47
iter:  30 18:36:34 -5675.098414c -6.20  -3.58
iter:  31 18:37:53 -5675.098076c -5.62  -3.62
iter:  32 18:39:14 -5675.098988c -5.75  -3.70
iter:  33 18:40:34 -5675.098719c -6.16  -3.72
iter:  34 18:41:57 -5675.098676c -6.01  -3.75
iter:  35 18:43:16 -5675.098396c -6.60  -3.90
iter:  36 18:44:36 -5675.098261c -6.41  -4.03c
iter:  37 18:45:56 -5675.098166c -6.36  -4.16c
iter:  38 18:47:15 -5675.098182c -6.91  -4.37c
iter:  39 18:48:34 -5675.098256c -6.62  -4.33c
iter:  40 18:49:53 -5675.098181c -7.21  -4.33c
iter:  41 18:51:12 -5675.098193c -8.02c -4.69c

Converged after 41 iterations.

Dipole moment: (-69.206544, 14.337326, -0.003094) |e|*Ang

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

Kinetic:       +545.713521
Potential:     -605.215199
External:        +0.000000
XC:            -5614.312192
Entropy (-ST):   -0.708024
Local:           -0.930311
--------------------------
Free energy:   -5675.452205
Extrapolated:  -5675.098193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.33368    1.14351
  0   416      0.36938    0.96603
  0   417      0.46024    0.54714
  0   418      0.50230    0.39652

  1   415     -0.05686    1.97029
  1   416      0.06719    1.90089
  1   417      0.08202    1.88596
  1   418      0.24078    1.54341


Fermi level: 0.36258

No gap

Forces in eV/Ang:
  0 Cu   -0.04285    0.00733    0.03034
  1 Cu    0.00372   -0.00857    0.00707
  2 Cu   -0.00013    0.18680   -0.16894
  3 Cu   -0.00375   -0.01110   -0.00548
  4 Cu    0.00936    0.00307   -0.01820
  5 Cu   -0.01518   -0.01368    0.03078
  6 Cu    0.03737    0.00010   -0.00644
  7 Cu    0.01438   -0.00468    0.01494
  8 Cu    0.00407    0.00439    0.01828
  9 Cu   -0.00704    0.00289   -0.00207
 10 Cu    0.00341   -0.00036    0.02873
 11 Cu    0.00955   -0.00506   -0.02870
 12 Cu    0.00074   -0.00674    0.01260
 13 Cu   -0.00187    0.00579    0.05162
 14 Cu   -0.00287   -0.00126    0.00904
 15 Cu   -0.00199    0.00254   -0.01198
 16 Cu    0.01337   -0.01185   -0.02323
 17 Cu    0.03363   -0.00203    0.01295
 18 Cu   -0.00845   -0.00318   -0.00847
 19 Cu    0.01799    0.01116    0.02254
 20 Cu   -0.00349   -0.16759   -0.16932
 21 Cu   -0.25050   -0.00290   -0.30670
 22 Cu    0.15244   -0.00702    0.20373
 23 Cu   -0.00702    0.18840    0.18420
 24 Cu    0.23386   -0.00607    0.30947
 25 Cu   -0.01373    0.00739    0.00503
 26 Cu    0.01071   -0.18560   -0.17204
 27 Cu    0.20639    0.00057   -0.31260
 28 Cu    0.01883   -0.00151   -0.04369
 29 Cu   -0.01304    0.01190    0.01871
 30 Cu    0.03298    0.00085   -0.00451
 31 Cu    0.01713   -0.00198    0.00875
 32 Cu    0.00120   -0.00620   -0.05348
 33 Cu   -0.00112   -0.00191    0.00004
 34 Cu    0.00267   -0.00166    0.01046
 35 Cu   -0.00408    0.00676    0.05277
 36 Cu   -0.00292    0.00415    0.03049
 37 Cu   -0.00490   -0.00302   -0.01736
 38 Cu    0.01333    0.00045    0.00004
 39 Cu   -0.00299    0.00086   -0.02735
 40 Cu    0.01610    0.01078   -0.02926
 41 Cu    0.01646    0.00150    0.01800
 42 Cu   -0.01525   -0.00073   -0.01466
 43 Cu    0.02295   -0.01102    0.02867
 44 Cu   -0.00937    0.16511   -0.15797
 45 Cu    0.04287   -0.00075   -0.02894
 46 Cu   -0.01219    0.00577   -0.04580
 47 Cu   -0.00632   -0.18912    0.16584
 48 Cu    0.00406   -0.16548    0.15564
 49 Cu    0.03242   -0.00142    0.07421
 50 Cu   -0.01884   -0.00160   -0.01722
 51 Cu   -0.02301    0.01036   -0.03454
 52 Cu    0.00388   -0.00520   -0.03396
 53 Cu   -0.01169    0.00000   -0.00270
 54 Cu    0.00091    0.00236   -0.00067
 55 Cu    0.00450   -0.00772   -0.05445
 56 Cu   -0.02792    0.00380    0.04887
 57 Cu   -0.03214   -0.00164    0.00492
 58 Cu    0.00100   -0.01179   -0.01744
 59 Cu   -0.31437    0.01374    0.10984
 60 Cu    0.01077    0.16626    0.15839
 61 Cu   -0.24229   -0.00198   -0.11234
 62 Cu   -0.03385    0.00018   -0.01571
 63 Cu   -0.01806   -0.01058   -0.02191
 64 Cu   -0.00012    0.00576   -0.01224
 65 Cu    0.00439    0.00068   -0.00753
 66 Cu    0.00652   -0.00399    0.00210
 67 Cu   -0.00919    0.00429    0.02847
 68 Cu   -0.00616    0.00200    0.02138
 69 Cu   -0.03730    0.00041    0.00721
 70 Cu    0.00895    0.01161   -0.02243
 71 Cu   -0.00429   -0.00087    0.01171
 72 Cl    0.40842    0.02974   -0.01826
 73 Cl   -0.18768   -0.01287    0.13148
 74 Cl   -0.03577   -0.01609   -0.06058
 75 Cl    0.02710    0.01985    0.05678
 76 Cl   -0.04708    0.01065   -0.10903
 77 Cl    0.04058   -0.01100    0.09141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.909807   -0.019823    9.718419    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610632    1.842538   11.291586    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192435    1.845784   11.290013    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.262894    0.006571   10.073892    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272944    0.001502   12.602406    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200653    1.847991   13.919288    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591966    1.838183   13.922856    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892348   -0.000581   12.529652    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897869   -0.000276   15.207592    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.590657    1.849228   16.543240    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201302    1.850289   16.546621    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276443   -0.000290   15.221997    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279874    0.000939   17.834794    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204764    1.850360   19.187765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.590728    1.850822   19.166913    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896989   -0.000371   17.843295    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897223   -0.002113   20.467734    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592581    1.851332   21.809222    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203646    1.850717   21.817362    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278026    0.008025   20.439267    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278049   -0.005549   23.037289    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.215292    1.847284   24.372399    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.563636    1.845817   24.424393    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.903724   -0.002520   23.096237    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.881746    3.701884   10.019096    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.607823    5.555526   11.297393    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.196095    5.550224   11.297642    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.297892    3.697343   10.087904    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.289358    3.700795   12.629985    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201332    5.554135   13.924378    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.590606    5.564815   13.923315    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895255    3.699864   12.574547    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893626    3.701532   15.203866    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590526    5.552772   16.545085    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201282    5.552133   16.548720    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.283975    3.701754   15.229721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.280228    3.700185   17.835072    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200457    5.552069   19.184366    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586721    5.551241   19.168350    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.897119    3.701449   17.845081    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.897470    3.703649   20.472589    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.575456    5.551489   21.775627    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205781    5.549731   21.862780    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278687    3.693056   20.439858    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277811    3.703439   23.040757    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.188743    5.555002   24.675992    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.537108    5.555168   24.295540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.904278    3.701694   23.102046    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820274    1.844037   11.352268    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.560613   -0.002248   10.096450    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.522957   -0.000252   12.615676    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819889    1.859224   13.952659    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818101    1.851732   16.557089    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511635    0.000612   15.223406    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507841   -0.001081   17.846813    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.814426    1.850271   19.162155    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.808607    1.849984   21.762244    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.507506   -0.013090   20.468801    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.488055   -0.008237   23.094827    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.789482    1.850624   24.283588    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820237    5.553923   11.353223    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.524480    3.700623    9.975824    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.505272    3.698931   12.582701    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820450    5.543897   13.952034    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818550    5.550769   16.556908    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.507546    3.701217   15.225200    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.507619    3.702667   17.848917    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821930    5.552215   19.169880    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.825473    5.549190   21.789166    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.506557    3.713403   20.469240    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.488585    3.705736   23.099213    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834565    5.547589   24.317123    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.049955    1.792689   26.224164    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.969632    3.669155    8.178957    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.925330    5.616982   26.320618    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.172665   -0.162678    8.075345    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.665871   -0.018988    8.075303    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.429525    5.474821   26.313508    ( 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 18:54:44 -5675.393760  -2.55
iter:   2 18:56:01 -5675.288690  -3.59  -2.71
iter:   3 18:57:20 -5675.248727c -4.29  -2.86
iter:   4 18:58:40 -5675.329840c -3.84  -2.97
iter:   5 18:59:59 -5675.219266c -3.84  -2.79
iter:   6 19:01:18 -5675.207713c -4.61  -3.34
iter:   7 19:02:37 -5675.206484c -4.87  -3.51
iter:   8 19:03:55 -5675.206399c -5.73  -3.68
iter:   9 19:05:14 -5675.206106c -5.44  -3.74
iter:  10 19:06:36 -5675.207083c -5.88  -3.85
iter:  11 19:07:56 -5675.205678c -5.99  -3.72
iter:  12 19:09:11 -5675.205252c -6.04  -4.04c
iter:  13 19:10:29 -5675.205202c -6.42  -4.23c
iter:  14 19:11:49 -5675.205186c -6.95  -4.33c
iter:  15 19:13:09 -5675.205218c -7.14  -4.41c
iter:  16 19:14:28 -5675.205253c -6.95  -4.48c
iter:  17 19:15:47 -5675.205192c -7.31  -4.35c
iter:  18 19:17:06 -5675.205171c -7.31  -4.56c
iter:  19 19:18:26 -5675.205169c -7.55c -4.74c

Converged after 19 iterations.

Dipole moment: (-73.380279, 14.178358, -0.009933) |e|*Ang

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

Kinetic:       +544.096719
Potential:     -603.895406
External:        +0.000000
XC:            -5614.188433
Entropy (-ST):   -0.706976
Local:           -0.864561
--------------------------
Free energy:   -5675.558657
Extrapolated:  -5675.205169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.33038    1.14925
  0   416      0.36761    0.96425
  0   417      0.46210    0.53144
  0   418      0.50173    0.39161

  1   415     -0.05542    1.96923
  1   416      0.06737    1.89870
  1   417      0.08024    1.88559
  1   418      0.24534    1.51943


Fermi level: 0.36045

No gap

Forces in eV/Ang:
  0 Cu    0.01634    0.00840    0.01653
  1 Cu   -0.01200   -0.00460    0.00374
  2 Cu    0.01493    0.04941   -0.07387
  3 Cu   -0.01202   -0.00473    0.00888
  4 Cu    0.03656    0.00218    0.02536
  5 Cu   -0.00005   -0.01383   -0.00829
  6 Cu    0.00422    0.00179   -0.00582
  7 Cu    0.05344   -0.00352   -0.03154
  8 Cu    0.00033    0.00222    0.01751
  9 Cu   -0.00557    0.00198   -0.00097
 10 Cu    0.00235    0.00461    0.02248
 11 Cu    0.00261   -0.00259   -0.02125
 12 Cu    0.00029   -0.00682    0.00385
 13 Cu   -0.00112    0.00337    0.02186
 14 Cu    0.00110   -0.00010    0.00170
 15 Cu   -0.00150    0.00572   -0.00563
 16 Cu    0.00116   -0.01222    0.01460
 17 Cu   -0.00725   -0.00090    0.03315
 18 Cu    0.00443   -0.00201   -0.06550
 19 Cu    0.00284    0.01517   -0.00521
 20 Cu   -0.01601   -0.01211   -0.06026
 21 Cu   -0.16317   -0.00057   -0.17194
 22 Cu    0.01062   -0.00430    0.12110
 23 Cu   -0.02532    0.05861    0.08531
 24 Cu    0.12802   -0.00357    0.17734
 25 Cu   -0.01571    0.00030    0.00417
 26 Cu    0.01723   -0.05103   -0.07751
 27 Cu    0.13028    0.00052   -0.10101
 28 Cu    0.00018   -0.00204   -0.08029
 29 Cu   -0.00088    0.01220   -0.01480
 30 Cu    0.00568   -0.00211   -0.00528
 31 Cu   -0.00647    0.00053    0.06443
 32 Cu    0.00167   -0.00348   -0.02225
 33 Cu   -0.00017   -0.00133   -0.00191
 34 Cu    0.00203   -0.00540    0.00362
 35 Cu   -0.00153    0.00353    0.01506
 36 Cu   -0.00345    0.00523    0.02528
 37 Cu   -0.00022   -0.00204   -0.01798
 38 Cu    0.00211   -0.00031    0.00333
 39 Cu   -0.00208   -0.00432   -0.02236
 40 Cu    0.00064    0.01131    0.00925
 41 Cu    0.07287    0.00006   -0.00323
 42 Cu   -0.05732    0.00089    0.02881
 43 Cu    0.00437   -0.01503    0.00040
 44 Cu   -0.01310    0.01461   -0.05508
 45 Cu   -0.01368   -0.00298   -0.01939
 46 Cu    0.06172   -0.00071    0.08202
 47 Cu   -0.02633   -0.06010    0.07613
 48 Cu    0.02182   -0.00767    0.05590
 49 Cu   -0.06917   -0.00238   -0.09908
 50 Cu   -0.07232   -0.00100    0.00759
 51 Cu   -0.00405    0.01464   -0.00421
 52 Cu    0.00400   -0.00597   -0.02842
 53 Cu   -0.00156    0.00013   -0.00445
 54 Cu    0.00061    0.00116    0.00054
 55 Cu    0.00184   -0.00421   -0.01558
 56 Cu    0.00144    0.00084    0.03439
 57 Cu   -0.00507    0.00037    0.00163
 58 Cu    0.00040   -0.02440   -0.01706
 59 Cu   -0.08558    0.00361    0.17106
 60 Cu    0.02346    0.00815    0.05998
 61 Cu   -0.09097    0.00000   -0.04172
 62 Cu    0.00836   -0.00044   -0.01914
 63 Cu   -0.00292   -0.01448    0.00325
 64 Cu   -0.00024    0.00621   -0.00406
 65 Cu   -0.00041   -0.00038   -0.00180
 66 Cu    0.00566   -0.00231    0.00025
 67 Cu   -0.00224    0.00208    0.02011
 68 Cu   -0.03422    0.00057   -0.02523
 69 Cu   -0.00439   -0.00048    0.00179
 70 Cu   -0.00049    0.02598   -0.02180
 71 Cu    0.01411   -0.00033   -0.01038
 72 Cl    0.31032    0.02874   -0.10983
 73 Cl   -0.19147   -0.01374    0.00184
 74 Cl   -0.02534   -0.01201   -0.00367
 75 Cl    0.01821    0.01495    0.00690
 76 Cl   -0.00164    0.01160    0.05799
 77 Cl    0.00616   -0.00594   -0.03634

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.910906   -0.018037    9.722594    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.608671    1.841371   11.292538    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.195062    1.862258   11.269970    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.260620    0.005277   10.075230    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.279778    0.002014   12.606119    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200013    1.844985   13.919106    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.594262    1.838502   13.921561    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.902367   -0.001395   12.524714    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.898097    0.000299   15.211438    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.589383    1.849697   16.542983    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201857    1.851086   16.551779    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277300   -0.000957   15.217058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279956   -0.000543   17.835996    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204489    1.851196   19.193764    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.590802    1.850753   19.167589    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896642    0.000742   17.841805    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897983   -0.004759   20.469342    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592700    1.851088   21.815605    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204075    1.850230   21.805463    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279275    0.011163   20.439286    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.275080   -0.014650   23.019630    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.176118    1.847063   24.329343    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.571844    1.844767   24.454207    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.898968    0.015642   23.118931    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.914033    3.701002   10.063220    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.604483    5.555886   11.298338    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199578    5.533515   11.276828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.329436    3.697458   10.057107    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.290173    3.700372   12.614016    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.200634    5.556780   13.922548    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.592978    5.564478   13.922198    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894825    3.699875   12.586269    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893970    3.700661   15.197721    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590450    5.552458   16.544750    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201751    5.551111   16.549794    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.283537    3.702657   15.234568    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279498    3.701281   17.840797    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200214    5.551583   19.180474    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587647    5.551206   19.168938    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896629    3.700722   17.840003    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.898252    3.706091   20.473004    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.588986    5.551562   21.775805    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.195041    5.549857   21.867250    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.280411    3.689948   20.441119    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.275113    3.712876   23.024482    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.188113    5.554446   24.671372    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.547481    5.555283   24.308095    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.899375    3.683241   23.122357    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.824288    1.835808   11.368591    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.549766   -0.002727   10.082068    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.509426   -0.000494   12.616299    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818218    1.862235   13.950481    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818968    1.850464   16.550668    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510875    0.000635   15.222508    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507987   -0.000779   17.846882    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.814938    1.849208   19.157146    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.807701    1.850290   21.770337    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.505276   -0.013092   20.469293    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.488167   -0.013029   23.091095    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.761331    1.851831   24.318307    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.824821    5.562268   11.370380    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.498374    3.700541    9.963802    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.505339    3.698860   12.578675    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819185    5.540904   13.951696    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818502    5.552104   16.555683    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.507656    3.701178   15.224570    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.508888    3.702094   17.849049    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821153    5.552759   19.174607    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819183    5.549372   21.785608    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504234    3.713336   20.469855    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.488870    3.710799   23.094438    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.836874    5.547494   24.315780    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.121633    1.798993   26.204043    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.928079    3.666198    8.184746    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.919375    5.614195   26.317454    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.177000   -0.159218    8.078921    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.663626   -0.016501    8.080996    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.432297    5.473317   26.310900    ( 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 19:20:35 -5675.757265  -2.34
iter:   2 19:21:52 -5675.483488  -3.06  -2.50
iter:   3 19:23:11 -5675.379445c -3.75  -2.67
iter:   4 19:24:30 -5675.352443c -3.99  -2.79
iter:   5 19:25:48 -5675.273617c -3.71  -2.84
iter:   6 19:27:07 -5675.267345c -4.52  -3.24
iter:   7 19:28:26 -5675.263889c -4.50  -3.34
iter:   8 19:29:45 -5675.263190c -5.55  -3.56
iter:   9 19:31:02 -5675.262908c -5.06  -3.64
iter:  10 19:32:21 -5675.262652c -5.57  -3.87
iter:  11 19:33:41 -5675.262594c -5.95  -3.78
iter:  12 19:35:11 -5675.261360c -5.38  -3.77
iter:  13 19:36:35 -5675.261418c -6.14  -4.21c
iter:  14 19:37:55 -5675.261245c -6.62  -4.26c
iter:  15 19:39:16 -5675.261218c -6.71  -4.36c
iter:  16 19:40:41 -5675.261187c -6.46  -4.38c
iter:  17 19:42:13 -5675.261252c -6.82  -4.49c
iter:  18 19:43:37 -5675.261170c -7.49c -4.34c

Converged after 18 iterations.

Dipole moment: (-79.441392, 13.659907, 0.007276) |e|*Ang

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

Kinetic:       +545.248989
Potential:     -604.883701
External:        +0.000000
XC:            -5614.426528
Entropy (-ST):   -0.705935
Local:           -0.846962
--------------------------
Free energy:   -5675.614137
Extrapolated:  -5675.261170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.34512    1.15262
  0   416      0.38479    0.95548
  0   417      0.48268    0.51158
  0   418      0.51930    0.38490

  1   415     -0.03536    1.96779
  1   416      0.08419    1.89735
  1   417      0.09684    1.88432
  1   418      0.26991    1.48526


Fermi level: 0.37588

No gap

Forces in eV/Ang:
  0 Cu   -0.01556    0.00780    0.03219
  1 Cu    0.00856   -0.00934    0.00250
  2 Cu    0.03376   -0.08112    0.04513
  3 Cu   -0.02720   -0.00177    0.01384
  4 Cu    0.01560   -0.00068    0.03329
  5 Cu    0.00730    0.00055   -0.02127
  6 Cu   -0.01551   -0.00007   -0.00066
  7 Cu    0.02532   -0.00062   -0.05069
  8 Cu   -0.00229    0.00067   -0.00084
  9 Cu   -0.00533    0.00053   -0.00196
 10 Cu    0.00245    0.00371   -0.00056
 11 Cu   -0.00281   -0.00128    0.00135
 12 Cu   -0.00082   -0.00300   -0.00913
 13 Cu   -0.00378    0.00032   -0.01773
 14 Cu    0.01228    0.00014    0.00219
 15 Cu   -0.00090    0.00346    0.01051
 16 Cu   -0.00621    0.00135    0.02646
 17 Cu   -0.00842   -0.00036    0.03008
 18 Cu    0.00597   -0.00023   -0.08250
 19 Cu   -0.00414    0.00401   -0.01806
 20 Cu   -0.00868    0.03935    0.04533
 21 Cu    0.01885    0.00289   -0.01226
 22 Cu    0.05704    0.00310   -0.12687
 23 Cu   -0.04773   -0.06545   -0.03267
 24 Cu   -0.03815   -0.00107    0.00826
 25 Cu    0.01479    0.00533    0.00360
 26 Cu    0.02929    0.07648    0.04164
 27 Cu   -0.00483   -0.00029   -0.05742
 28 Cu    0.00170   -0.00128   -0.03033
 29 Cu    0.00576   -0.00153   -0.02227
 30 Cu   -0.01206   -0.00125   -0.00133
 31 Cu   -0.00538    0.00059    0.08752
 32 Cu    0.00495   -0.00110    0.01862
 33 Cu   -0.00091   -0.00061   -0.00213
 34 Cu    0.00099   -0.00355   -0.01109
 35 Cu    0.00576    0.00112   -0.02766
 36 Cu   -0.00384    0.00298    0.00192
 37 Cu    0.00209   -0.00104   -0.00008
 38 Cu   -0.00584   -0.00017    0.00251
 39 Cu   -0.00222   -0.00412    0.00015
 40 Cu   -0.00805   -0.00186    0.02328
 41 Cu    0.01789    0.00035    0.03421
 42 Cu   -0.03910    0.00139    0.04423
 43 Cu   -0.00654   -0.00467   -0.01229
 44 Cu   -0.00584   -0.03946    0.04347
 45 Cu    0.00459   -0.00282   -0.03439
 46 Cu   -0.04016    0.00466   -0.09206
 47 Cu   -0.04786    0.06190   -0.03291
 48 Cu   -0.00394    0.03253   -0.05202
 49 Cu    0.05330   -0.00039    0.11806
 50 Cu   -0.01352   -0.00027   -0.04183
 51 Cu    0.00971    0.00737    0.01271
 52 Cu    0.00391   -0.00397   -0.00291
 53 Cu    0.00626   -0.00019   -0.00050
 54 Cu    0.00168    0.00060    0.00015
 55 Cu   -0.00608   -0.00115    0.01456
 56 Cu   -0.00123   -0.00112    0.04741
 57 Cu    0.00947   -0.00340   -0.00449
 58 Cu   -0.00730    0.01003    0.00291
 59 Cu   -0.04820    0.00104    0.02132
 60 Cu   -0.00588   -0.03416   -0.04734
 61 Cu    0.06203    0.00164    0.01533
 62 Cu    0.00888   -0.00057   -0.00622
 63 Cu    0.00802   -0.00726    0.01617
 64 Cu    0.00108    0.00340    0.00743
 65 Cu   -0.01171   -0.00084   -0.00187
 66 Cu    0.00607   -0.00088    0.00026
 67 Cu    0.00358    0.00104   -0.00215
 68 Cu   -0.01357   -0.00047   -0.03879
 69 Cu    0.01391    0.00412   -0.00573
 70 Cu   -0.01207   -0.00927    0.00053
 71 Cu    0.02688    0.00159   -0.01065
 72 Cl    0.12248    0.01768    0.14389
 73 Cl   -0.10737   -0.01205   -0.03257
 74 Cl   -0.00081   -0.00823    0.00754
 75 Cl    0.00596    0.01222   -0.00530
 76 Cl   -0.04419    0.01014   -0.11873
 77 Cl    0.03593   -0.01041    0.10091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.909560   -0.016981    9.726419    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.609175    1.840269   11.292942    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.198765    1.857250   11.270914    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.257608    0.004884   10.076789    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.282428    0.002036   12.609947    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200605    1.844531   13.917034    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593164    1.838549   13.921278    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.906490   -0.001593   12.518998    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897915    0.000462   15.212006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588652    1.849828   16.542750    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202188    1.851577   16.552597    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277175   -0.001195   15.216352    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279890   -0.001083   17.835319    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204077    1.851369   19.193074    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.592001    1.850754   19.167918    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896496    0.001263   17.842568    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897516   -0.005075   20.472157    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591923    1.851012   21.819582    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204720    1.850125   21.795499    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279092    0.012079   20.437554    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.273745   -0.012446   23.020988    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.171294    1.847304   24.320834    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.578809    1.844888   24.446999    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893555    0.012431   23.119643    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.915836    3.700749   10.071520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.605351    5.556465   11.298846    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202997    5.538036   11.277303    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.334324    3.697449   10.046264    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.290483    3.700177   12.608404    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201068    5.557079   13.920099    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.592224    5.564301   13.921881    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894243    3.699933   12.596690    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894507    3.700407   15.198472    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590348    5.552346   16.544488    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201926    5.550597   16.548905    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284019    3.702920   15.232727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279004    3.701753   17.841951    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200373    5.551400   19.179810    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587243    5.551184   19.169279    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896331    3.700203   17.839159    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.897612    3.706323   20.475310    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592975    5.551609   21.779154    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.189465    5.550013   21.872264    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.280077    3.688973   20.440155    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.274094    3.710716   23.025897    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.188475    5.554080   24.667261    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.545314    5.555756   24.301251    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893926    3.686060   23.122639    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.824577    1.837498   11.366356    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.553137   -0.002845   10.091138    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.505859   -0.000561   12.612347    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818867    1.863454   13.951330    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819492    1.849866   16.549300    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511348    0.000621   15.222309    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508174   -0.000670   17.846908    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.814437    1.848916   19.157692    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.807416    1.850234   21.776295    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.505805   -0.013423   20.468943    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.487480   -0.012862   23.090746    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.751819    1.852140   24.326200    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.825020    5.560440   11.368737    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.499905    3.700685    9.963225    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506192    3.698794   12.577395    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819740    5.539698   13.953192    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818598    5.552658   16.556191    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.506543    3.701090   15.224281    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509689    3.701911   17.849097    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821365    5.552953   19.175200    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.816822    5.549358   21.781275    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.505173    3.713724   20.469407    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487755    3.710750   23.093684    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.839856    5.547632   24.314533    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.145618    1.801767   26.214607    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.910683    3.664534    8.182628    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.918288    5.612927   26.317624    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.178312   -0.157451    8.079033    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.658953   -0.015100    8.070398    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.436256    5.472054   26.320278    ( 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 19:45:46 -5675.313153  -3.36
iter:   2 19:47:04 -5675.294288  -4.29  -3.07
iter:   3 19:48:24 -5675.306900c -4.52  -3.17
iter:   4 19:49:44 -5675.288043c -4.59  -3.08
iter:   5 19:51:04 -5675.275615c -4.69  -3.25
iter:   6 19:52:25 -5675.274169c -5.11  -3.61
iter:   7 19:53:48 -5675.273984c -5.90  -3.84
iter:   8 19:55:10 -5675.273624c -5.83  -3.96
iter:   9 19:56:31 -5675.273697c -6.15  -4.11c
iter:  10 19:58:17 -5675.273611c -7.21  -4.21c
iter:  11 19:59:46 -5675.273639c -6.72  -4.32c
iter:  12 20:01:06 -5675.273597c -6.88  -4.24c
iter:  13 20:02:28 -5675.273610c -6.65  -4.39c
iter:  14 20:03:48 -5675.273540c -6.78  -4.51c
iter:  15 20:05:08 -5675.273542c -8.25c -4.81c

Converged after 15 iterations.

Dipole moment: (-80.977387, 13.471001, -0.003229) |e|*Ang

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

Kinetic:       +544.079651
Potential:     -603.911271
External:        +0.000000
XC:            -5614.216922
Entropy (-ST):   -0.706201
Local:           -0.871900
--------------------------
Free energy:   -5675.626643
Extrapolated:  -5675.273542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.33090    1.14831
  0   416      0.37071    0.95040
  0   417      0.46694    0.51402
  0   418      0.50462    0.38359

  1   415     -0.04900    1.96733
  1   416      0.06884    1.89760
  1   417      0.08289    1.88306
  1   418      0.25587    1.48122


Fermi level: 0.36078

No gap

Forces in eV/Ang:
  0 Cu    0.01343    0.00685   -0.00834
  1 Cu    0.00824    0.00111   -0.00027
  2 Cu    0.01343   -0.03843    0.04134
  3 Cu   -0.00078   -0.00366   -0.00893
  4 Cu   -0.00418   -0.00168    0.00754
  5 Cu    0.00496   -0.00560   -0.00448
  6 Cu   -0.00356   -0.00457    0.00340
  7 Cu   -0.00195    0.00007   -0.01960
  8 Cu    0.00205    0.00084   -0.01085
  9 Cu   -0.00121    0.00088    0.00002
 10 Cu    0.00056   -0.00063   -0.00658
 11 Cu   -0.00020   -0.00155    0.01221
 12 Cu    0.00084    0.00196   -0.00781
 13 Cu   -0.00318    0.00043   -0.02473
 14 Cu    0.00832    0.00037    0.00572
 15 Cu    0.00092   -0.00116    0.00878
 16 Cu   -0.00558   -0.00170    0.01024
 17 Cu   -0.00136   -0.00089    0.00168
 18 Cu   -0.00775   -0.00014   -0.03554
 19 Cu    0.00180    0.00374    0.00161
 20 Cu   -0.02093    0.03146    0.03827
 21 Cu    0.03564    0.00200   -0.00654
 22 Cu   -0.00766    0.00249   -0.06763
 23 Cu   -0.01399   -0.04531   -0.04121
 24 Cu   -0.03268   -0.00172    0.00864
 25 Cu    0.01234   -0.00324   -0.00009
 26 Cu    0.01055    0.03599    0.03883
 27 Cu   -0.02293   -0.00018   -0.05848
 28 Cu    0.00162   -0.00043   -0.02307
 29 Cu    0.00438    0.00495   -0.00545
 30 Cu   -0.00200    0.00341    0.00281
 31 Cu    0.00792   -0.00069    0.03567
 32 Cu    0.00333   -0.00115    0.02592
 33 Cu    0.00121   -0.00128   -0.00005
 34 Cu   -0.00063    0.00057   -0.00749
 35 Cu    0.00518    0.00094   -0.01736
 36 Cu   -0.00101   -0.00167   -0.01010
 37 Cu   -0.00331   -0.00134    0.00775
 38 Cu    0.00189   -0.00045    0.00726
 39 Cu   -0.00020    0.00040    0.00717
 40 Cu   -0.00633    0.00160    0.00804
 41 Cu   -0.02808    0.00014   -0.00058
 42 Cu   -0.00636    0.00058    0.02252
 43 Cu    0.00019   -0.00458    0.00519
 44 Cu   -0.01930   -0.03053    0.03715
 45 Cu   -0.01551   -0.00351    0.00519
 46 Cu    0.02444   -0.00229    0.07406
 47 Cu   -0.01596    0.04567   -0.04003
 48 Cu    0.01108    0.03166   -0.03823
 49 Cu   -0.03108   -0.00222   -0.08593
 50 Cu    0.02788   -0.00034    0.00580
 51 Cu    0.00182    0.00243   -0.00430
 52 Cu    0.00145    0.00208    0.00808
 53 Cu   -0.00088   -0.00008   -0.00814
 54 Cu   -0.00126    0.00002   -0.00159
 55 Cu   -0.00405   -0.00110    0.01375
 56 Cu   -0.00098   -0.00138    0.02648
 57 Cu    0.00158   -0.00440   -0.00481
 58 Cu   -0.01593    0.00929    0.00372
 59 Cu    0.04672   -0.00258    0.12018
 60 Cu    0.00967   -0.03296   -0.03527
 61 Cu    0.03126    0.00185    0.04902
 62 Cu   -0.00112   -0.00056   -0.00577
 63 Cu    0.00057   -0.00276   -0.00164
 64 Cu    0.00003   -0.00277    0.00662
 65 Cu   -0.00814   -0.00077   -0.00087
 66 Cu    0.00149   -0.00012   -0.00232
 67 Cu    0.00123    0.00145   -0.01507
 68 Cu    0.00251    0.00014   -0.00843
 69 Cu    0.00365    0.00464   -0.00573
 70 Cu   -0.01803   -0.00787    0.00186
 71 Cu   -0.00050    0.00165    0.01023
 72 Cl    0.06102    0.01899   -0.02084
 73 Cl   -0.04739   -0.01096   -0.04479
 74 Cl    0.00681   -0.00783   -0.03327
 75 Cl   -0.01202    0.01272    0.02913
 76 Cl    0.01456    0.01085    0.09466
 77 Cl   -0.00459   -0.00319   -0.08193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.909744   -0.015622    9.727706    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610614    1.839747   11.293158    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202258    1.850944   11.275704    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.255909    0.004194   10.076481    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.283070    0.001852   12.612526    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201384    1.843677   13.915710    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.592401    1.838021   13.921529    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.908061   -0.001695   12.513982    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.898081    0.000664   15.211006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588101    1.850005   16.542612    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202444    1.851723   16.552267    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277133   -0.001524   15.217385    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279953   -0.001138   17.834086    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203467    1.851526   19.189982    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.593618    1.850788   19.168832    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896521    0.001375   17.843993    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896704   -0.005400   20.474563    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591719    1.850858   21.821746    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204054    1.850046   21.786422    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279321    0.012941   20.437018    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.270723   -0.008880   23.025477    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.172541    1.847657   24.314665    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.583164    1.845240   24.435245    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.889086    0.006254   23.115807    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.913507    3.700396   10.077767    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.607367    5.556484   11.299118    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206059    5.543810   11.281552    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.334624    3.697421   10.031729    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.291018    3.700027   12.603156    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201721    5.557773   13.918421    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.591782    5.564630   13.922054    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895069    3.699861   12.606059    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895192    3.700116   15.201726    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590422    5.552132   16.544357    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201950    5.550423   16.547570    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.284881    3.703195   15.229930    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278622    3.701800   17.841385    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200039    5.551138   19.180408    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587324    5.551127   19.170276    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896137    3.700015   17.839553    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.896646    3.706591   20.477183    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.591194    5.551665   21.781218    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.186135    5.550151   21.877253    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.280058    3.687978   20.440459    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.271352    3.707229   23.030323    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.187449    5.553495   24.665493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.545986    5.555824   24.304430    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.889227    3.692068   23.118648    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.825781    1.840753   11.361301    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.552667   -0.003152   10.088341    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.507829   -0.000640   12.610493    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819296    1.864339   13.951060    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819945    1.849796   16.549520    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511432    0.000602   15.221283    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508136   -0.000599   17.846725    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.813695    1.848606   19.159317    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.806867    1.850065   21.782790    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.506069   -0.014144   20.468205    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.485237   -0.011471   23.091045    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.750058    1.852094   24.343453    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.826048    5.556956   11.364338    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.503421    3.700966    9.968123    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506135    3.698699   12.576098    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820001    5.538778   13.953621    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818660    5.552625   16.557196    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.505002    3.700961   15.223968    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510309    3.701787   17.848871    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821576    5.553244   19.173783    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.816151    5.549376   21.778329    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.505857    3.714497   20.468525    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.485105    3.709570   23.093549    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.841288    5.547900   24.315248    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.166119    1.805461   26.219541    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.895992    3.662367    8.177370    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.918463    5.611301   26.313355    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.177675   -0.154973    8.082907    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.657553   -0.013090    8.073556    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.438285    5.470936   26.317453    ( 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 20:08:03 -5675.302382  -3.48
iter:   2 20:09:24 -5675.297181  -4.44  -3.16
iter:   3 20:10:43 -5675.294667c -4.89  -3.25
iter:   4 20:12:03 -5675.286753c -5.18  -3.30
iter:   5 20:13:23 -5675.284487c -4.82  -3.45
iter:   6 20:14:42 -5675.283589c -5.70  -3.80
iter:   7 20:16:04 -5675.283438c -5.92  -3.98
iter:   8 20:17:23 -5675.283436c -6.40  -4.12c
iter:   9 20:18:42 -5675.283546c -6.72  -4.25c
iter:  10 20:20:02 -5675.283454c -6.71  -4.17c
iter:  11 20:21:21 -5675.283399c -7.14  -4.40c
iter:  12 20:22:41 -5675.283364c -7.16  -4.62c
iter:  13 20:24:03 -5675.283354c -7.44c -4.68c

Converged after 13 iterations.

Dipole moment: (-82.026067, 13.240387, -0.005806) |e|*Ang

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

Kinetic:       +544.398896
Potential:     -604.208288
External:        +0.000000
XC:            -5614.269436
Entropy (-ST):   -0.706252
Local:           -0.851400
--------------------------
Free energy:   -5675.636480
Extrapolated:  -5675.283354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.33410    1.14322
  0   416      0.37349    0.94731
  0   417      0.46923    0.51349
  0   418      0.50701    0.38287

  1   415     -0.04610    1.96709
  1   416      0.07114    1.89745
  1   417      0.08588    1.88213
  1   418      0.25743    1.48351


Fermi level: 0.36294

No gap

Forces in eV/Ang:
  0 Cu    0.00783    0.00576    0.00076
  1 Cu   -0.00198    0.01332   -0.00451
  2 Cu   -0.00286    0.00451    0.01936
  3 Cu   -0.00533   -0.00057    0.02821
  4 Cu   -0.01195   -0.00172   -0.01732
  5 Cu    0.00225   -0.00819    0.01091
  6 Cu    0.00222   -0.00432    0.00278
  7 Cu   -0.01687    0.00034    0.01207
  8 Cu    0.00195    0.00016   -0.00786
  9 Cu    0.00307   -0.00098    0.00263
 10 Cu   -0.00073   -0.00602   -0.00883
 11 Cu   -0.00134   -0.00082    0.00929
 12 Cu    0.00294    0.00526    0.00299
 13 Cu   -0.00070    0.00019   -0.01762
 14 Cu   -0.00192    0.00072    0.00393
 15 Cu    0.00028   -0.00546    0.00067
 16 Cu   -0.00231   -0.00660   -0.00974
 17 Cu   -0.00161   -0.00059   -0.01996
 18 Cu   -0.01214    0.00046    0.00474
 19 Cu   -0.00105    0.00436    0.01292
 20 Cu   -0.02240    0.00844    0.02512
 21 Cu    0.02075    0.00121   -0.01376
 22 Cu   -0.02812    0.00156   -0.02075
 23 Cu    0.01019   -0.01006   -0.02636
 24 Cu   -0.00345   -0.00251    0.01746
 25 Cu   -0.00050   -0.01440   -0.00454
 26 Cu   -0.00391   -0.00432    0.01822
 27 Cu   -0.01056    0.00022   -0.02612
 28 Cu    0.00434    0.00027   -0.02210
 29 Cu    0.00227    0.00774    0.01083
 30 Cu    0.00234    0.00346    0.00297
 31 Cu    0.00992   -0.00154   -0.00798
 32 Cu    0.00059   -0.00049    0.01832
 33 Cu    0.00230    0.00045    0.00350
 34 Cu   -0.00075    0.00576    0.00007
 35 Cu   -0.00082   -0.00018   -0.00916
 36 Cu    0.00333   -0.00519   -0.00767
 37 Cu   -0.00370   -0.00072    0.00762
 38 Cu    0.00097   -0.00092    0.00570
 39 Cu    0.00035    0.00472    0.00991
 40 Cu   -0.00217    0.00661   -0.00952
 41 Cu   -0.05004   -0.00004   -0.00628
 42 Cu    0.02017   -0.00034   -0.00619
 43 Cu   -0.00140   -0.00501    0.01162
 44 Cu   -0.02329   -0.00806    0.02496
 45 Cu   -0.00634   -0.00292   -0.00297
 46 Cu   -0.00679   -0.00087    0.03240
 47 Cu    0.00853    0.01252   -0.02652
 48 Cu    0.01785    0.01054   -0.02008
 49 Cu   -0.00633   -0.00216   -0.04272
 50 Cu    0.04466   -0.00039    0.01168
 51 Cu    0.00043    0.00195   -0.01220
 52 Cu   -0.00198    0.00539    0.00573
 53 Cu    0.00010    0.00018   -0.00569
 54 Cu   -0.00227   -0.00139   -0.00485
 55 Cu    0.00196   -0.00016    0.01328
 56 Cu   -0.00529   -0.00109    0.01872
 57 Cu   -0.00110   -0.00240   -0.00112
 58 Cu   -0.00475    0.01095    0.00619
 59 Cu    0.05205   -0.00190    0.09046
 60 Cu    0.01729   -0.01205   -0.01899
 61 Cu   -0.00642    0.00125    0.04907
 62 Cu   -0.00167   -0.00055    0.00384
 63 Cu   -0.00026   -0.00285   -0.01256
 64 Cu   -0.00148   -0.00574   -0.00450
 65 Cu    0.00219   -0.00073   -0.00296
 66 Cu   -0.00290    0.00129   -0.00346
 67 Cu    0.00277    0.00062   -0.01130
 68 Cu    0.00402    0.00078    0.01941
 69 Cu   -0.00140    0.00197   -0.00125
 70 Cu   -0.00352   -0.01012    0.00614
 71 Cu    0.00336   -0.00053   -0.03196
 72 Cl    0.07211    0.01603   -0.02793
 73 Cl   -0.04371   -0.00878   -0.06247
 74 Cl   -0.00254   -0.00507    0.01373
 75 Cl   -0.00131    0.00852   -0.01638
 76 Cl   -0.00398    0.00921    0.01200
 77 Cl    0.00842   -0.00493   -0.00446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.909918   -0.014339    9.728921    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.611973    1.839255   11.293362    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.205555    1.844992   11.280226    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.254306    0.003544   10.076190    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.283676    0.001678   12.614960    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202120    1.842871   13.914460    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591682    1.837524   13.921766    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.909543   -0.001791   12.509249    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.898238    0.000854   15.210063    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587581    1.850173   16.542482    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202684    1.851860   16.551956    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277093   -0.001834   15.218361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280012   -0.001189   17.832922    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202892    1.851674   19.187063    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.595143    1.850820   19.169695    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896544    0.001481   17.845338    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895937   -0.005707   20.476834    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591525    1.850713   21.823789    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203425    1.849971   21.777855    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279537    0.013755   20.436512    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.267871   -0.005515   23.029715    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.173719    1.847990   24.308842    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.587275    1.845573   24.424150    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.884868    0.000423   23.112187    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.911308    3.700062   10.083663    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.609269    5.556503   11.299375    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208950    5.549261   11.285562    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.334907    3.697395   10.018010    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.291523    3.699886   12.598203    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202336    5.558429   13.916837    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.591364    5.564942   13.922217    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895848    3.699793   12.614903    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895838    3.699843   15.204797    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590493    5.551930   16.544234    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201973    5.550260   16.546310    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.285695    3.703455   15.227289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278262    3.701844   17.840850    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.199723    5.550891   19.180973    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587400    5.551073   19.171217    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895953    3.699838   17.839925    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895734    3.706844   20.478950    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.589514    5.551718   21.783166    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.182992    5.550282   21.881962    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.280039    3.687040   20.440746    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.268764    3.703937   23.034500    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.186480    5.552942   24.663824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.546620    5.555888   24.307431    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.884792    3.697738   23.114881    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.826917    1.843825   11.356530    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.552224   -0.003443   10.085701    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.509688   -0.000714   12.608743    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819702    1.865174   13.950806    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820372    1.849730   16.549728    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511512    0.000584   15.220314    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508100   -0.000531   17.846552    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.812995    1.848313   19.160851    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.806349    1.849905   21.788920    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.506318   -0.014825   20.467508    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.483119   -0.010158   23.091327    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.748396    1.852051   24.359738    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.827018    5.553668   11.360186    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.506741    3.701231    9.972747    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506082    3.698608   12.574873    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820247    5.537910   13.954025    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818718    5.552595   16.558144    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.503547    3.700839   15.223673    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510893    3.701670   17.848657    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821775    5.553518   19.172446    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.815517    5.549394   21.775549    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.506503    3.715227   20.467693    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.482605    3.708456   23.093423    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.842639    5.548153   24.315922    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.185469    1.808948   26.224197    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.882124    3.660322    8.172407    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.918628    5.609766   26.309325    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.177073   -0.152634    8.086563    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.656231   -0.011192    8.076537    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.440201    5.469880   26.314787    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:26:14 -5675.304327  -3.51
iter:   2 20:27:33 -5675.297538  -4.52  -3.20
iter:   3 20:28:51 -5675.295946c -4.98  -3.30
iter:   4 20:30:11 -5675.290208c -5.20  -3.34
iter:   5 20:31:31 -5675.287806c -4.87  -3.47
iter:   6 20:32:49 -5675.286908c -5.67  -3.81
iter:   7 20:34:08 -5675.286802c -6.01  -4.02c
iter:   8 20:35:27 -5675.286796c -6.46  -4.15c
iter:   9 20:36:46 -5675.286865c -6.69  -4.28c
iter:  10 20:38:08 -5675.286826c -6.88  -4.25c
iter:  11 20:39:26 -5675.286772c -7.25  -4.42c
iter:  12 20:40:45 -5675.286736c -7.15  -4.64c
iter:  13 20:42:05 -5675.286730c -7.42c -4.73c

Converged after 13 iterations.

Dipole moment: (-82.840701, 13.020993, -0.008398) |e|*Ang

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

Kinetic:       +544.562871
Potential:     -604.340118
External:        +0.000000
XC:            -5614.303844
Entropy (-ST):   -0.706289
Local:           -0.852495
--------------------------
Free energy:   -5675.639874
Extrapolated:  -5675.286730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.33707    1.13876
  0   416      0.37612    0.94445
  0   417      0.47146    0.51287
  0   418      0.50931    0.38211

  1   415     -0.04327    1.96683
  1   416      0.07331    1.89735
  1   417      0.08877    1.88120
  1   418      0.25889    1.48579


Fermi level: 0.36500

No gap

Forces in eV/Ang:
  0 Cu    0.00373    0.00493    0.00602
  1 Cu   -0.01116    0.02416   -0.00870
  2 Cu   -0.01741    0.04448    0.00052
  3 Cu   -0.00904    0.00185    0.05955
  4 Cu   -0.01842   -0.00184   -0.03795
  5 Cu    0.00021   -0.01071    0.02402
  6 Cu    0.00706   -0.00425    0.00198
  7 Cu   -0.03126    0.00037    0.04070
  8 Cu    0.00146   -0.00053   -0.00502
  9 Cu    0.00638   -0.00275    0.00507
 10 Cu   -0.00175   -0.01098   -0.01043
 11 Cu   -0.00292   -0.00011    0.00665
 12 Cu    0.00471    0.00797    0.01227
 13 Cu    0.00240   -0.00009   -0.01273
 14 Cu   -0.01143    0.00095    0.00221
 15 Cu   -0.00037   -0.00943   -0.00676
 16 Cu    0.00040   -0.01102   -0.02667
 17 Cu   -0.00144   -0.00048   -0.04046
 18 Cu   -0.01677    0.00093    0.04054
 19 Cu   -0.00423    0.00417    0.02361
 20 Cu   -0.02438   -0.01133    0.01337
 21 Cu    0.00859    0.00023   -0.02381
 22 Cu   -0.04753    0.00041    0.02223
 23 Cu    0.03186    0.02253   -0.01372
 24 Cu    0.02072   -0.00313    0.02882
 25 Cu   -0.01191   -0.02440   -0.00920
 26 Cu   -0.01685   -0.04196    0.00045
 27 Cu    0.00028    0.00066    0.00025
 28 Cu    0.00732    0.00082   -0.02346
 29 Cu    0.00060    0.01038    0.02459
 30 Cu    0.00630    0.00361    0.00274
 31 Cu    0.01223   -0.00225   -0.04650
 32 Cu   -0.00256    0.00008    0.01301
 33 Cu    0.00306    0.00207    0.00681
 34 Cu   -0.00083    0.01048    0.00732
 35 Cu   -0.00561   -0.00130   -0.00198
 36 Cu    0.00686   -0.00816   -0.00554
 37 Cu   -0.00351   -0.00008    0.00717
 38 Cu   -0.00103   -0.00126    0.00430
 39 Cu    0.00076    0.00872    0.01227
 40 Cu    0.00122    0.01108   -0.02436
 41 Cu   -0.07236   -0.00011   -0.01228
 42 Cu    0.04486   -0.00105   -0.03207
 43 Cu   -0.00370   -0.00469    0.01815
 44 Cu   -0.02780    0.01130    0.01352
 45 Cu    0.00064   -0.00229   -0.00782
 46 Cu   -0.03443    0.00074   -0.00005
 47 Cu    0.03059   -0.01801   -0.01556
 48 Cu    0.02494   -0.00684   -0.00422
 49 Cu    0.01594   -0.00246   -0.01009
 50 Cu    0.06171   -0.00059    0.01835
 51 Cu   -0.00043    0.00064   -0.01989
 52 Cu   -0.00462    0.00809    0.00376
 53 Cu    0.00217    0.00039   -0.00382
 54 Cu   -0.00293   -0.00273   -0.00774
 55 Cu    0.00686    0.00070    0.01320
 56 Cu   -0.00976   -0.00074    0.01338
 57 Cu   -0.00309   -0.00090    0.00254
 58 Cu    0.00433    0.01261    0.00859
 59 Cu    0.05821   -0.00171    0.06973
 60 Cu    0.02505    0.00512   -0.00489
 61 Cu   -0.03811    0.00090    0.05106
 62 Cu   -0.00250   -0.00054    0.01149
 63 Cu   -0.00081   -0.00208   -0.02276
 64 Cu   -0.00260   -0.00814   -0.01397
 65 Cu    0.01164   -0.00070   -0.00470
 66 Cu   -0.00643    0.00259   -0.00436
 67 Cu    0.00455   -0.00015   -0.00761
 68 Cu    0.00500    0.00137    0.04282
 69 Cu   -0.00511   -0.00019    0.00301
 70 Cu    0.00854   -0.01226    0.00959
 71 Cu    0.00658   -0.00209   -0.06882
 72 Cl    0.06638    0.01466   -0.05162
 73 Cl   -0.03031   -0.00760   -0.07015
 74 Cl   -0.01031   -0.00315    0.04661
 75 Cl    0.00600    0.00544   -0.04769
 76 Cl   -0.01369    0.00869   -0.03164
 77 Cl    0.01598   -0.00593    0.03763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.910283   -0.012711    9.730985    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.611889    1.841193   11.292694    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.206760    1.844706   11.283469    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.251772    0.003172   10.082252    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.282690    0.001371   12.613454    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202758    1.841067   13.915712    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591764    1.836726   13.922091    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.908142   -0.001864   12.509052    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.898486    0.000973   15.208973    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587728    1.850043   16.542868    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202738    1.850918   16.550843    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276765   -0.002119   15.219606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280530   -0.000506   17.833233    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202648    1.851812   19.183581    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.595276    1.850939   19.170623    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896499    0.000681   17.845731    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895356   -0.007143   20.476196    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591141    1.850542   21.821794    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.201327    1.849989   21.774120    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.279267    0.014957   20.438328    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.263024   -0.004018   23.034143    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.174245    1.848290   24.300273    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586514    1.845862   24.417670    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.884199   -0.001765   23.108523    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.912519    3.699445   10.092791    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.609541    5.554106   11.298709    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209885    5.549363   11.288342    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.336268    3.697443   10.005857    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.292702    3.699833   12.591129    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202903    5.560061   13.917823    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.591640    5.565518   13.922563    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897606    3.699520   12.618292    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.896136    3.699599   15.208427    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590843    5.551970   16.544797    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201935    5.551125   16.546017    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.285788    3.703564   15.224954    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278617    3.701121   17.840117    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.199142    5.550667   19.181984    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587319    5.550901   19.172416    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895848    3.700518   17.841270    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895106    3.708234   20.478087    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581579    5.551753   21.783793    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.184340    5.550295   21.882926    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279637    3.685684   20.442716    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.263810    3.702503   23.038928    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.185848    5.552238   24.661192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.543497    5.556071   24.309066    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.883822    3.700212   23.110828    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.830418    1.845510   11.352503    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.553744   -0.003935   10.083544    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.516724   -0.000842   12.608824    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820015    1.866068   13.948653    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820302    1.850411   16.549995    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511838    0.000608   15.219155    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507799   -0.000740   17.845637    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.813113    1.848111   19.163336    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.804913    1.849707   21.795765    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.506217   -0.015469   20.467208    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.481882   -0.007942   23.092310    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.751451    1.851902   24.380663    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.830403    5.551629   11.356643    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.505109    3.701539    9.981167    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.505891    3.698476   12.574899    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820396    5.536848   13.952186    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818507    5.551831   16.557477    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.503503    3.700665   15.222926    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510797    3.701814   17.848060    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822401    5.553742   19.170812    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.815158    5.549547   21.777233    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.506545    3.715804   20.467328    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.481459    3.706445   23.094133    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.844729    5.548146   24.309243    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.210933    1.813514   26.223396    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.865774    3.657753    8.161355    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.917471    5.608086   26.311004    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.177463   -0.150044    8.084534    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.653234   -0.008664    8.074367    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.443802    5.468301   26.317708    ( 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 20:45:01 -5675.307294  -3.51
iter:   2 20:47:31 -5675.316998  -4.56  -3.27
iter:   3 20:48:52 -5675.304646c -4.74  -3.14
iter:   4 20:50:12 -5675.293940c -4.78  -3.30
iter:   5 20:51:31 -5675.293450c -5.66  -3.67
iter:   6 20:52:50 -5675.292911c -5.74  -3.77
iter:   7 20:54:12 -5675.292819c -6.13  -3.93
iter:   8 20:55:29 -5675.292807c -6.19  -4.07c
iter:   9 20:56:49 -5675.292826c -6.29  -4.25c
iter:  10 20:58:09 -5675.292730c -6.98  -4.17c
iter:  11 20:59:27 -5675.292655c -6.82  -4.34c
iter:  12 21:00:46 -5675.292676c -7.53c -4.52c

Converged after 12 iterations.

Dipole moment: (-83.567234, 12.656622, 0.001315) |e|*Ang

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

Kinetic:       +544.148336
Potential:     -603.987063
External:        +0.000000
XC:            -5614.221403
Entropy (-ST):   -0.706153
Local:           -0.879470
--------------------------
Free energy:   -5675.645752
Extrapolated:  -5675.292676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.33259    1.13733
  0   416      0.37136    0.94441
  0   417      0.46831    0.50672
  0   418      0.50545    0.37932

  1   415     -0.04757    1.96668
  1   416      0.06984    1.89607
  1   417      0.08449    1.88066
  1   418      0.25396    1.48640


Fermi level: 0.36023

No gap

Forces in eV/Ang:
  0 Cu   -0.00528    0.00199   -0.01125
  1 Cu   -0.00780    0.01645   -0.00524
  2 Cu   -0.01405    0.02388    0.00179
  3 Cu    0.04466   -0.00385   -0.03624
  4 Cu   -0.00310   -0.00094   -0.01285
  5 Cu   -0.00040   -0.00442    0.01819
  6 Cu    0.00276    0.00313   -0.00128
  7 Cu   -0.01848    0.00026    0.03666
  8 Cu   -0.00449   -0.00229    0.00570
  9 Cu    0.00527   -0.00317    0.00572
 10 Cu   -0.00186   -0.00726   -0.00247
 11 Cu   -0.00463    0.00164   -0.00325
 12 Cu    0.00030    0.00493    0.01473
 13 Cu    0.00409   -0.00211    0.00155
 14 Cu   -0.01046    0.00000   -0.00453
 15 Cu   -0.00141   -0.00629   -0.00947
 16 Cu    0.00153   -0.01012   -0.02712
 17 Cu   -0.00604    0.00054   -0.03011
 18 Cu   -0.01236    0.00114    0.03149
 19 Cu   -0.01102    0.00018    0.02110
 20 Cu   -0.00283   -0.00151   -0.00336
 21 Cu    0.00703    0.00008   -0.00386
 22 Cu    0.00219    0.00058   -0.01476
 23 Cu    0.01971    0.02114   -0.00712
 24 Cu    0.01368   -0.00170    0.00345
 25 Cu   -0.00903   -0.01533   -0.00727
 26 Cu   -0.01403   -0.02159    0.00258
 27 Cu   -0.03460    0.00026   -0.02794
 28 Cu    0.00767    0.00005   -0.00098
 29 Cu   -0.00024    0.00395    0.02130
 30 Cu    0.00226   -0.00370   -0.00005
 31 Cu    0.00644   -0.00139   -0.03093
 32 Cu   -0.00328    0.00189   -0.00236
 33 Cu   -0.00146    0.00247    0.00732
 34 Cu    0.00070    0.00671    0.01213
 35 Cu   -0.00315   -0.00296   -0.00180
 36 Cu    0.00423   -0.00530    0.00122
 37 Cu    0.00517    0.00199   -0.00013
 38 Cu   -0.00938   -0.00053    0.00021
 39 Cu    0.00183    0.00570    0.00572
 40 Cu    0.00204    0.01012   -0.02186
 41 Cu   -0.03740   -0.00026   -0.00927
 42 Cu    0.03228   -0.00075   -0.03897
 43 Cu   -0.01091   -0.00017    0.01324
 44 Cu   -0.00566    0.00080   -0.00516
 45 Cu    0.00592   -0.00146    0.01043
 46 Cu   -0.00428   -0.00051    0.02962
 47 Cu    0.01988   -0.01778   -0.00887
 48 Cu    0.00671   -0.00157    0.00780
 49 Cu   -0.00675   -0.00196   -0.02185
 50 Cu    0.02703   -0.00021    0.00720
 51 Cu    0.00566    0.00031   -0.01301
 52 Cu   -0.00338    0.00458    0.00195
 53 Cu    0.01002    0.00008    0.00232
 54 Cu    0.00239   -0.00226   -0.00410
 55 Cu    0.00266    0.00211    0.00933
 56 Cu   -0.01116    0.00013    0.00906
 57 Cu   -0.00034    0.00462    0.00373
 58 Cu    0.01336    0.01600    0.01144
 59 Cu    0.01063   -0.00108   -0.01327
 60 Cu    0.00774    0.00144    0.00463
 61 Cu    0.00210   -0.00100   -0.01455
 62 Cu    0.00416   -0.00048    0.02179
 63 Cu    0.00529   -0.00191   -0.01885
 64 Cu    0.00050   -0.00449   -0.01366
 65 Cu    0.01059   -0.00019   -0.00286
 66 Cu   -0.00498    0.00218   -0.00164
 67 Cu    0.00412   -0.00194    0.00547
 68 Cu   -0.00612    0.00055    0.01455
 69 Cu   -0.00160   -0.00547    0.00535
 70 Cu    0.01702   -0.01703    0.01226
 71 Cu   -0.04773    0.00105    0.03087
 72 Cl    0.03408    0.00876    0.04151
 73 Cl   -0.01972   -0.00346    0.04504
 74 Cl    0.02446   -0.00294   -0.04642
 75 Cl   -0.01557    0.00920    0.05012
 76 Cl   -0.00475    0.00769    0.01266
 77 Cl   -0.00774   -0.00283   -0.01676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.909884   -0.011746    9.730873    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610931    1.843864   11.291809    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.205876    1.846691   11.285382    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.255336    0.002616   10.081293    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.282056    0.001131   12.611552    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203054    1.839784   13.918116    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591963    1.836733   13.922080    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.905686   -0.001868   12.512765    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.898076    0.000768   15.209152    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588366    1.849628   16.543669    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202562    1.849717   16.550071    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276073   -0.002060   15.219781    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280794    0.000328   17.834979    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202990    1.851636   19.182127    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.594198    1.850997   19.170508    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896316   -0.000350   17.844882    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895229   -0.008902   20.473079    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.590156    1.850530   21.817734    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.199110    1.850126   21.775568    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277859    0.015537   20.441316    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.260524   -0.003077   23.036110    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.175392    1.848443   24.296282    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586272    1.846066   24.412686    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.885891   -0.000833   23.105867    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.914303    3.698987   10.096973    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.608654    5.551332   11.297614    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208852    5.547531   11.290128    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.333003    3.697494    9.997940    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.294033    3.699810   12.587661    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203172    5.561213   13.920463    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.591897    5.565345   13.922693    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898985    3.699255   12.616761    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895915    3.699704   15.209862    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590838    5.552268   16.545848    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202000    5.552235   16.547190    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.285483    3.703280   15.223554    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279235    3.700229   17.839964    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.199481    5.550788   19.182391    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586184    5.550763   19.172968    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895994    3.701425   17.842496    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895000    3.709970   20.475445    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.574196    5.551738   21.783162    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.188272    5.550225   21.879264    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278170    3.685035   20.444913    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.260977    3.701520   23.040678    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.186167    5.551756   24.660951    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.541419    5.556118   24.312499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.885401    3.699762   23.107818    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.832741    1.846508   11.351210    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.553889   -0.004367   10.080784    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.522580   -0.000922   12.609500    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820866    1.866543   13.946398    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819905    1.851198   16.550288    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513149    0.000628   15.218917    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507935   -0.001087   17.844776    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.813454    1.848261   19.165603    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.803109    1.849625   21.799920    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.506243   -0.015243   20.467481    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.482844   -0.005209   23.094013    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.754205    1.851706   24.388372    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.832770    5.550452   11.355232    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.505089    3.701574    9.983455    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506424    3.698362   12.577304    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821119    5.536122   13.949418    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818467    5.551017   16.555680    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.504635    3.700561   15.222279    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510218    3.702123   17.847612    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.823174    5.553622   19.170714    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.814173    5.549672   21.779376    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.506522    3.715458   20.467742    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.482833    3.703694   23.095805    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.840658    5.548254   24.309307    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.226288    1.816538   26.228084    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.855889    3.656201    8.160900    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.919590    5.607015   26.307155    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.176023   -0.147883    8.088682    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.651153   -0.006674    8.074025    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.444725    5.467247   26.317896    ( 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 21:03:05 -5675.327096  -3.67
iter:   2 21:04:13 -5675.355330  -4.16  -3.10
iter:   3 21:05:35 -5675.311480c -4.48  -2.97
iter:   4 21:06:56 -5675.298176c -5.26  -3.25
iter:   5 21:08:16 -5675.296732c -4.80  -3.55
iter:   6 21:10:05 -5675.296210c -5.91  -3.90
iter:   7 21:11:50 -5675.296126c -5.93  -4.04c
iter:   8 21:13:14 -5675.296143c -6.93  -4.22c
iter:   9 21:14:37 -5675.296372c -6.65  -4.27c
iter:  10 21:15:58 -5675.296064c -6.70  -4.08c
iter:  11 21:17:17 -5675.296056c -7.39  -4.55c
iter:  12 21:18:37 -5675.296035c -7.40c -4.61c

Converged after 12 iterations.

Dipole moment: (-83.942673, 12.290554, 0.000672) |e|*Ang

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

Kinetic:       +544.271567
Potential:     -604.103135
External:        +0.000000
XC:            -5614.259349
Entropy (-ST):   -0.705939
Local:           -0.852148
--------------------------
Free energy:   -5675.649004
Extrapolated:  -5675.296035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.33412    1.13800
  0   416      0.37337    0.94266
  0   417      0.47176    0.49999
  0   418      0.50700    0.37968

  1   415     -0.04620    1.96678
  1   416      0.07214    1.89545
  1   417      0.08601    1.88082
  1   418      0.25536    1.48741


Fermi level: 0.36189

No gap

Forces in eV/Ang:
  0 Cu    0.00856    0.00221    0.01056
  1 Cu   -0.00468    0.00294   -0.00818
  2 Cu    0.00216   -0.00846    0.00292
  3 Cu   -0.00025    0.00177    0.02316
  4 Cu    0.00926   -0.00008   -0.00846
  5 Cu    0.00070   -0.00133    0.00490
  6 Cu    0.00204    0.00527   -0.00259
  7 Cu    0.00083   -0.00026    0.01279
  8 Cu   -0.00534   -0.00257    0.00599
  9 Cu    0.00076   -0.00077   -0.00128
 10 Cu   -0.00057    0.00016    0.00066
 11 Cu   -0.00044    0.00164   -0.00518
 12 Cu   -0.00500    0.00025    0.00677
 13 Cu    0.00065   -0.00284    0.00891
 14 Cu   -0.00228   -0.00098   -0.00319
 15 Cu   -0.00133   -0.00074   -0.00484
 16 Cu   -0.00149   -0.00381   -0.01111
 17 Cu   -0.00387    0.00072   -0.01630
 18 Cu   -0.01114    0.00018   -0.00143
 19 Cu   -0.00863   -0.00069    0.00970
 20 Cu    0.01176   -0.00488    0.00197
 21 Cu    0.00619    0.00050    0.01937
 22 Cu    0.01075    0.00043   -0.01046
 23 Cu    0.00084   -0.00652   -0.00907
 24 Cu   -0.00294   -0.00017   -0.02786
 25 Cu   -0.00396   -0.00343   -0.00908
 26 Cu    0.00118    0.00829    0.00316
 27 Cu   -0.00174    0.00026   -0.00391
 28 Cu    0.00522   -0.00055    0.00128
 29 Cu    0.00090    0.00040    0.00803
 30 Cu    0.00141   -0.00626   -0.00171
 31 Cu    0.00537    0.00001    0.00229
 32 Cu   -0.00010    0.00215   -0.00833
 33 Cu   -0.00580   -0.00001    0.00026
 34 Cu    0.00208   -0.00064    0.00387
 35 Cu    0.00273   -0.00260   -0.00170
 36 Cu   -0.00102   -0.00064    0.00175
 37 Cu    0.00818    0.00241   -0.00551
 38 Cu   -0.01012    0.00039   -0.00111
 39 Cu    0.00185    0.00028   -0.00286
 40 Cu   -0.00132    0.00395   -0.00706
 41 Cu    0.00446   -0.00000    0.01110
 42 Cu    0.00225    0.00048   -0.01490
 43 Cu   -0.00861    0.00099    0.00465
 44 Cu    0.01084    0.00496   -0.00104
 45 Cu   -0.01010   -0.00137   -0.00476
 46 Cu   -0.00263    0.00053   -0.00586
 47 Cu    0.00170    0.00721   -0.00979
 48 Cu   -0.00628   -0.00796   -0.00272
 49 Cu    0.00484   -0.00121    0.01083
 50 Cu   -0.00857   -0.00010   -0.01321
 51 Cu    0.00640   -0.00047   -0.00461
 52 Cu    0.00047    0.00080   -0.00128
 53 Cu    0.00785   -0.00047    0.00119
 54 Cu    0.00695   -0.00032    0.00083
 55 Cu   -0.00298    0.00186    0.00408
 56 Cu   -0.00810    0.00015    0.00312
 57 Cu   -0.00239    0.00894    0.00324
 58 Cu    0.00579    0.00427    0.00735
 59 Cu    0.01741   -0.00166    0.01095
 60 Cu   -0.00630    0.00676   -0.00606
 61 Cu   -0.01803   -0.00015    0.00533
 62 Cu    0.00504    0.00000    0.01197
 63 Cu    0.00643   -0.00100   -0.00960
 64 Cu    0.00425   -0.00104   -0.00681
 65 Cu    0.00169    0.00012   -0.00007
 66 Cu   -0.00025    0.00026   -0.00049
 67 Cu    0.00036   -0.00216    0.00536
 68 Cu   -0.00908   -0.00025    0.00672
 69 Cu   -0.00300   -0.00905    0.00472
 70 Cu    0.00727   -0.00485    0.00817
 71 Cu   -0.01252   -0.00012   -0.01616
 72 Cl    0.00958    0.00856    0.01523
 73 Cl   -0.01100   -0.00330   -0.02180
 74 Cl   -0.00355   -0.00049    0.03850
 75 Cl    0.00342    0.00241   -0.05086
 76 Cl   -0.00720    0.00683   -0.02064
 77 Cl    0.00792   -0.00300    0.01004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.910776   -0.010903    9.731887    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610107    1.845513   11.290452    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.205948    1.845933   11.287449    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.257141    0.002464   10.083099    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.282722    0.000973   12.609835    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203366    1.838930   13.919773    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.592214    1.837266   13.921836    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.904521   -0.001897   12.515687    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897289    0.000387   15.209739    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588742    1.849348   16.543922    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202423    1.849134   16.549649    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275669   -0.001869   15.219486    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280365    0.000799   17.836471    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203178    1.851230   19.181991    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.593564    1.850919   19.170180    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896088   -0.000961   17.844075    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894902   -0.010219   20.470455    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589215    1.850591   21.813933    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196628    1.850214   21.775466    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276201    0.015792   20.443909    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.260310   -0.002630   23.037987    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.177390    1.848614   24.296472    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.587520    1.846266   24.407529    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.886518   -0.001957   23.102768    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.914172    3.698714   10.095930    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.608021    5.549543   11.296051    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208686    5.548300   11.292115    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.330644    3.697544    9.992389    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.295326    3.699727   12.585786    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203482    5.561886   13.922580    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.592133    5.564596   13.922609    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900409    3.699113   12.616945    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895856    3.699983   15.210073    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.590191    5.552394   16.546399    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202260    5.552719   16.548076    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.285741    3.702857   15.222336    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279403    3.699690   17.839913    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200536    5.551101   19.182104    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584486    5.550733   19.173230    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896271    3.701909   17.842908    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894688    3.711288   20.473482    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.570555    5.551734   21.784177    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.190361    5.550255   21.876147    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276453    3.684766   20.446603    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.260518    3.701071   23.042080    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.184995    5.551303   24.660365    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.540376    5.556174   24.314509    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.886042    3.701203   23.104484    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.833296    1.846610   11.349561    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.554173   -0.004752   10.079599    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.525000   -0.000978   12.608321    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822063    1.866762   13.944706    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819790    1.851707   16.550438    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.514694    0.000582   15.218815    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508779   -0.001292   17.844421    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.813200    1.848530   19.167431    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.801256    1.849579   21.802835    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.506024   -0.014192   20.467897    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.483715   -0.003156   23.095779    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.758076    1.851384   24.395115    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.833321    5.550104   11.353195    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.503749    3.701603    9.985906    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.507235    3.698296   12.579784    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822234    5.535606   13.946948    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818936    5.550455   16.554141    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.505234    3.700510   15.221933    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509936    3.702302   17.847302    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.823622    5.553339   19.171026    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.812704    5.549707   21.780987    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.506248    3.714340   20.468382    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.484039    3.701585   23.097616    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.837127    5.548331   24.307888    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.235947    1.819318   26.232400    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.848952    3.654874    8.157716    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.920442    5.606291   26.308829    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.175449   -0.146306    8.085698    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.649457   -0.004728    8.072812    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.446036    5.466321   26.317950    ( 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 21:20:56 -5675.326904  -3.96
iter:   2 21:22:15 -5675.406780  -4.03  -3.13
iter:   3 21:23:54 -5675.301197c -4.45  -2.83
iter:   4 21:25:29 -5675.298215c -5.73  -3.54
iter:   5 21:26:53 -5675.297601c -5.38  -3.81
iter:   6 21:28:14 -5675.297478c -6.47  -4.10c
iter:   7 21:29:34 -5675.297471c -6.50  -4.26c
iter:   8 21:30:58 -5675.297485c -7.17  -4.40c
iter:   9 21:32:15 -5675.297460c -7.06  -4.46c
iter:  10 21:33:36 -5675.297427c -7.39  -4.52c
iter:  11 21:34:58 -5675.297417c -7.43c -4.62c

Converged after 11 iterations.

Dipole moment: (-84.154566, 12.016494, -0.000862) |e|*Ang

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

Kinetic:       +544.123589
Potential:     -603.993469
External:        +0.000000
XC:            -5614.204419
Entropy (-ST):   -0.705950
Local:           -0.870143
--------------------------
Free energy:   -5675.650392
Extrapolated:  -5675.297417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.33347    1.13755
  0   416      0.37210    0.94531
  0   417      0.47190    0.49670
  0   418      0.50675    0.37816

  1   415     -0.04735    1.96691
  1   416      0.07166    1.89519
  1   417      0.08543    1.88064
  1   418      0.25457    1.48761


Fermi level: 0.36115

No gap

Forces in eV/Ang:
  0 Cu   -0.00340    0.00060   -0.00250
  1 Cu    0.00296    0.00081   -0.00068
  2 Cu   -0.00026   -0.00298    0.00472
  3 Cu    0.01444   -0.00081   -0.01942
  4 Cu    0.01029   -0.00001    0.00324
  5 Cu    0.00239   -0.00181    0.00253
  6 Cu    0.00299    0.00276   -0.00169
  7 Cu    0.00349   -0.00064    0.00248
  8 Cu   -0.00155   -0.00191    0.00808
  9 Cu   -0.00042    0.00118    0.00002
 10 Cu    0.00020    0.00187    0.00630
 11 Cu    0.00251    0.00093   -0.00514
 12 Cu   -0.00359   -0.00057    0.00226
 13 Cu   -0.00349   -0.00154    0.00363
 14 Cu   -0.00039   -0.00059   -0.00456
 15 Cu   -0.00007    0.00089   -0.00160
 16 Cu   -0.00499   -0.00288   -0.00534
 17 Cu   -0.00313    0.00030   -0.00421
 18 Cu   -0.00671   -0.00065   -0.00045
 19 Cu   -0.00468   -0.00227    0.00063
 20 Cu    0.01065   -0.00339    0.00081
 21 Cu   -0.00146    0.00022    0.01331
 22 Cu    0.00723    0.00023    0.00621
 23 Cu   -0.00017   -0.00238   -0.00387
 24 Cu   -0.00178    0.00048   -0.01148
 25 Cu    0.00322   -0.00072   -0.00154
 26 Cu   -0.00071    0.00200    0.00528
 27 Cu   -0.00530   -0.00014   -0.00119
 28 Cu    0.00197   -0.00057   -0.00166
 29 Cu    0.00304    0.00116    0.00397
 30 Cu    0.00114   -0.00358   -0.00138
 31 Cu    0.00480    0.00063   -0.00069
 32 Cu    0.00218    0.00137   -0.00264
 33 Cu   -0.00316   -0.00178    0.00010
 34 Cu    0.00105   -0.00227    0.00233
 35 Cu    0.00249   -0.00162    0.00493
 36 Cu   -0.00186    0.00013    0.00282
 37 Cu    0.00406    0.00110   -0.00790
 38 Cu   -0.00364    0.00027   -0.00102
 39 Cu    0.00044   -0.00124   -0.00614
 40 Cu   -0.00437    0.00308   -0.00474
 41 Cu    0.01854    0.00026    0.00603
 42 Cu   -0.00427    0.00096   -0.00410
 43 Cu   -0.00398    0.00259   -0.00122
 44 Cu    0.01093    0.00394   -0.00142
 45 Cu    0.00008   -0.00073   -0.00057
 46 Cu   -0.00787    0.00055   -0.01423
 47 Cu    0.00075    0.00193   -0.00355
 48 Cu   -0.00833   -0.00256    0.00307
 49 Cu    0.00104   -0.00033    0.00141
 50 Cu   -0.01732   -0.00051   -0.00444
 51 Cu    0.00333   -0.00335    0.00237
 52 Cu    0.00142   -0.00042    0.00041
 53 Cu    0.00253   -0.00073    0.00018
 54 Cu    0.00354    0.00155    0.00261
 55 Cu   -0.00180    0.00122   -0.00256
 56 Cu   -0.00273   -0.00012    0.00380
 57 Cu   -0.00295    0.00553    0.00327
 58 Cu    0.00030    0.00030    0.00318
 59 Cu    0.01536   -0.00136    0.00672
 60 Cu   -0.00823    0.00183    0.00061
 61 Cu   -0.00847   -0.00086   -0.00251
 62 Cu    0.00270    0.00011    0.00033
 63 Cu    0.00443    0.00240   -0.00022
 64 Cu    0.00326   -0.00001   -0.00003
 65 Cu   -0.00000    0.00008    0.00599
 66 Cu    0.00129   -0.00179    0.00140
 67 Cu   -0.00403   -0.00161    0.00604
 68 Cu   -0.00727   -0.00019   -0.00084
 69 Cu   -0.00448   -0.00535    0.00375
 70 Cu    0.00047   -0.00052    0.00388
 71 Cu   -0.00889    0.00030    0.00436
 72 Cl    0.02470    0.00747   -0.01847
 73 Cl   -0.01690   -0.00217    0.01343
 74 Cl   -0.00254   -0.00091   -0.00115
 75 Cl   -0.00388    0.00651    0.02100
 76 Cl   -0.00238    0.00612    0.00635
 77 Cl    0.00653   -0.00253    0.00604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.910955   -0.009827    9.732742    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.609866    1.847181   11.289247    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.206326    1.845002   11.289976    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.260273    0.002087   10.082393    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.284646    0.000804   12.608950    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204040    1.837662   13.921569    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.592818    1.837936   13.921442    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.904108   -0.002036   12.518027    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896493   -0.000132   15.211192    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588964    1.849271   16.544197    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202368    1.848789   16.550098    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275627   -0.001661   15.218662    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279639    0.001168   17.838005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202810    1.850747   19.181857    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.593079    1.850798   19.169479    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895880   -0.001426   17.843291    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893891   -0.011941   20.467663    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587974    1.850644   21.810309    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.193467    1.850190   21.774185    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.274232    0.015963   20.446304    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.260664   -0.002534   23.039992    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.178067    1.848833   24.295885    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.589970    1.846494   24.403204    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.886594   -0.003275   23.099619    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.914630    3.698435   10.096205    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.608005    5.547678   11.294563    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208778    5.549061   11.294551    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.328749    3.697572    9.984534    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.296843    3.699563   12.582533    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204222    5.562885   13.924847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.592525    5.563607   13.922389    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902438    3.699039   12.618121    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.896168    3.700321   15.210414    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589315    5.552259   16.546947    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202611    5.552915   16.549047    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.286301    3.702350   15.221651    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279319    3.699194   17.840266    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201820    5.551444   19.180917    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.582645    5.550715   19.173520    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896512    3.702213   17.842538    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893758    3.713023   20.471221    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.569129    5.551773   21.785961    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.191334    5.550414   21.873499    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.274509    3.684599   20.448109    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.260710    3.701056   23.043439    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.184068    5.550711   24.659302    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.538200    5.556331   24.314712    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.886199    3.702743   23.101069    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.833255    1.846565   11.348256    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.554610   -0.005195   10.078383    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.525481   -0.001116   12.606705    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.823503    1.866731   13.943312    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819906    1.852123   16.550522    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.516325    0.000452   15.218556    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509872   -0.001276   17.844336    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.812765    1.848843   19.168874    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.799146    1.849500   21.807165    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.505430   -0.012758   20.468599    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.484231   -0.001136   23.097706    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.762590    1.850962   24.405387    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.833283    5.549805   11.351371    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.501147    3.701558    9.988401    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508219    3.698231   12.581719    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823730    5.535250   13.944701    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819705    5.549927   16.552814    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.505663    3.700448   15.222309    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509914    3.702215   17.847155    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.823543    5.552956   19.171923    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.810336    5.549738   21.782122    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.505447    3.712865   20.469315    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.484846    3.699528   23.099590    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.833333    5.548453   24.306783    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.253143    1.823459   26.233720    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.837206    3.653009    8.155876    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.920682    5.605208   26.309447    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.174495   -0.143591    8.086719    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.647160   -0.001864    8.072441    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.448580    5.464933   26.319178    ( 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 21:37:16 -5675.304788  -4.00
iter:   2 21:38:36 -5675.326909  -4.60  -3.43
iter:   3 21:39:54 -5675.299097c -5.02  -3.12
iter:   4 21:41:14 -5675.298369c -6.15  -3.79
iter:   5 21:42:34 -5675.298189c -6.02  -3.93
iter:   6 21:43:55 -5675.298156c -6.53  -4.14c
iter:   7 21:45:15 -5675.298129c -6.88  -4.26c
iter:   8 21:46:35 -5675.298167c -6.90  -4.41c
iter:   9 21:47:59 -5675.298155c -7.36  -4.47c
iter:  10 21:49:20 -5675.298106c -7.02  -4.59c
iter:  11 21:51:03 -5675.298114c -7.73c -4.79c

Converged after 11 iterations.

Dipole moment: (-84.485446, 11.630650, -0.001060) |e|*Ang

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

Kinetic:       +543.824568
Potential:     -603.743470
External:        +0.000000
XC:            -5614.166309
Entropy (-ST):   -0.705841
Local:           -0.859983
--------------------------
Free energy:   -5675.651035
Extrapolated:  -5675.298114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.33300    1.13768
  0   416      0.37173    0.94496
  0   417      0.47296    0.49113
  0   418      0.50646    0.37772

  1   415     -0.04751    1.96682
  1   416      0.07143    1.89498
  1   417      0.08511    1.88051
  1   418      0.25440    1.48660


Fermi level: 0.36072

No gap

Forces in eV/Ang:
  0 Cu    0.00229   -0.00021    0.00256
  1 Cu    0.00302   -0.00208   -0.00138
  2 Cu   -0.00290   -0.00163   -0.00255
  3 Cu   -0.01222    0.00190    0.01234
  4 Cu    0.00206   -0.00010   -0.00057
  5 Cu    0.00365    0.00098    0.00009
  6 Cu    0.00285    0.00120   -0.00184
  7 Cu    0.00043   -0.00079   -0.00534
  8 Cu    0.00176   -0.00013    0.00290
  9 Cu   -0.00360    0.00087   -0.00362
 10 Cu    0.00279    0.00112    0.00347
 11 Cu    0.00448    0.00013   -0.00196
 12 Cu   -0.00224   -0.00193   -0.00439
 13 Cu   -0.00478    0.00045    0.00134
 14 Cu   -0.00169    0.00014   -0.00272
 15 Cu   -0.00043    0.00072    0.00082
 16 Cu   -0.00576    0.00062    0.00109
 17 Cu   -0.00276    0.00003    0.00518
 18 Cu   -0.00167   -0.00084    0.00384
 19 Cu   -0.00137   -0.00278   -0.00555
 20 Cu    0.00377   -0.00012   -0.00319
 21 Cu    0.00447   -0.00037    0.01293
 22 Cu    0.02274    0.00022   -0.00751
 23 Cu    0.00240    0.00207    0.00277
 24 Cu   -0.00919    0.00086   -0.01583
 25 Cu    0.00288    0.00214   -0.00117
 26 Cu   -0.00244    0.00068   -0.00235
 27 Cu    0.00216   -0.00040    0.01209
 28 Cu   -0.00374   -0.00034    0.00001
 29 Cu    0.00448   -0.00132   -0.00161
 30 Cu    0.00074   -0.00171   -0.00251
 31 Cu    0.00217    0.00078   -0.00405
 32 Cu    0.00323   -0.00047   -0.00256
 33 Cu   -0.00192   -0.00132   -0.00242
 34 Cu    0.00233   -0.00144   -0.00273
 35 Cu   -0.00031   -0.00062    0.00231
 36 Cu   -0.00302    0.00152    0.00186
 37 Cu   -0.00033   -0.00066   -0.00436
 38 Cu    0.00020   -0.00009   -0.00078
 39 Cu   -0.00188   -0.00106   -0.00461
 40 Cu   -0.00498   -0.00047   -0.00215
 41 Cu    0.01700    0.00026   -0.00765
 42 Cu   -0.00276    0.00059    0.00441
 43 Cu   -0.00005    0.00290   -0.00433
 44 Cu    0.00479    0.00087   -0.00424
 45 Cu   -0.00295   -0.00015    0.00389
 46 Cu    0.00541   -0.00078    0.01448
 47 Cu    0.00319   -0.00259    0.00366
 48 Cu   -0.00267   -0.00348    0.00075
 49 Cu    0.00557    0.00002    0.00095
 50 Cu   -0.01019   -0.00088    0.00348
 51 Cu    0.00026   -0.00303    0.00417
 52 Cu    0.00272   -0.00237   -0.00149
 53 Cu   -0.00109   -0.00022   -0.00010
 54 Cu    0.00152    0.00179    0.00201
 55 Cu   -0.00059    0.00056   -0.00385
 56 Cu    0.00408    0.00003    0.00328
 57 Cu   -0.00298    0.00150    0.00242
 58 Cu   -0.00253    0.00073    0.00163
 59 Cu   -0.00294   -0.00073   -0.01747
 60 Cu   -0.00274    0.00292   -0.00077
 61 Cu   -0.01081   -0.00043    0.00089
 62 Cu    0.00322    0.00003   -0.00293
 63 Cu    0.00176    0.00259    0.00423
 64 Cu    0.00147    0.00172    0.00400
 65 Cu    0.00220   -0.00055    0.00269
 66 Cu    0.00370   -0.00223    0.00364
 67 Cu   -0.00629   -0.00074    0.00397
 68 Cu    0.00036   -0.00032   -0.00383
 69 Cu   -0.00496   -0.00136    0.00179
 70 Cu   -0.00332   -0.00058    0.00170
 71 Cu    0.00242    0.00040    0.01015
 72 Cl    0.00342    0.00395    0.02188
 73 Cl   -0.00257   -0.00016   -0.00227
 74 Cl    0.00053    0.00072    0.00761
 75 Cl    0.00649    0.00129   -0.03385
 76 Cl   -0.00127    0.00453   -0.00001
 77 Cl   -0.00740    0.00025   -0.02368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.910999   -0.009942    9.732679    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610154    1.847051   11.289099    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.205809    1.845193   11.289610    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.260085    0.002259   10.082457    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.285198    0.000813   12.608856    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204368    1.837754   13.921771    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593243    1.838197   13.921204    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.904167   -0.002118   12.518083    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896555   -0.000241   15.211841    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588695    1.849383   16.543907    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202581    1.848965   16.550677    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276110   -0.001583   15.218210    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279288    0.000985   17.837822    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202320    1.850702   19.182385    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.592819    1.850779   19.168993    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895844   -0.001327   17.843189    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893279   -0.011961   20.467351    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587659    1.850672   21.810394    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.193105    1.850100   21.775211    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.273919    0.015554   20.445911    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.261723   -0.002991   23.039393    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.178344    1.848783   24.298135    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.591790    1.846494   24.403799    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.887125   -0.002762   23.099965    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.913906    3.698561   10.093783    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.608246    5.547862   11.294389    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208313    5.548791   11.294272    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.328607    3.697534    9.986649    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.296574    3.699523   12.582993    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204656    5.562753   13.925005    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.592673    5.563287   13.922116    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902756    3.699137   12.617011    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.896470    3.700368   15.209819    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589012    5.552088   16.546754    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202840    5.552700   16.549020    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.286330    3.702209   15.222290    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.279015    3.699328   17.840564    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201997    5.551461   19.180181    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.582509    5.550727   19.173328    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896398    3.702078   17.841862    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893248    3.713070   20.470717    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.571492    5.551801   21.785442    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.191172    5.550493   21.873298    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.274352    3.685042   20.447672    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.261843    3.701590   23.042662    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.183895    5.550721   24.659798    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.538345    5.556278   24.315128    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.886854    3.702178   23.101523    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.832530    1.845896   11.348861    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.555062   -0.005179   10.078604    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.523718   -0.001201   12.606943    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.823623    1.866255   13.943787    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820155    1.851914   16.550423    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.516324    0.000403   15.218638    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510155   -0.001066   17.844641    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.812684    1.848966   19.168296    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.799413    1.849512   21.806996    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.505034   -0.012337   20.468987    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.484197   -0.001193   23.097942    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.763184    1.850846   24.402798    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.832571    5.550419   11.351691    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.499672    3.701463    9.987940    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508577    3.698247   12.581587    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.824034    5.535655   13.945015    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819966    5.550074   16.553083    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.505941    3.700420   15.222821    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510223    3.701965   17.847531    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822833    5.552803   19.172604    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.810138    5.549700   21.781991    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.504792    3.712461   20.469686    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.484784    3.699570   23.099898    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.832990    5.548481   24.307865    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.252453    1.823760   26.234223    ( 0.0000,  0.0000,  0.0000)
  73 Cl     6.837702    3.653100    8.156792    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.920624    5.605371   26.310259    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.174867   -0.143427    8.084672    ( 0.0000,  0.0000,  0.0000)
  76 Cl     4.647163   -0.001421    8.072718    ( 0.0000,  0.0000,  0.0000)
  77 Cl     2.448036    5.464956   26.317515    ( 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 21:53:43 -5675.301474  -4.90
iter:   2 21:55:01 -5675.312982  -4.97  -3.61
iter:   3 21:56:19 -5675.298724c -5.40  -3.27
iter:   4 21:57:37 -5675.298488c -6.12  -4.06c
iter:   5 21:58:56 -5675.298481c -6.61  -4.31c
iter:   6 22:00:14 -5675.298443c -7.09  -4.51c
iter:   7 22:01:34 -5675.298433c -7.40  -4.55c
iter:   8 22:02:52 -5675.298439c -8.18c -4.73c

Converged after 8 iterations.

Dipole moment: (-84.494834, 11.587197, 0.001175) |e|*Ang

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

Kinetic:       +543.801357
Potential:     -603.728573
External:        +0.000000
XC:            -5614.154313
Entropy (-ST):   -0.705861
Local:           -0.863981
--------------------------
Free energy:   -5675.651370
Extrapolated:  -5675.298439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.33267    1.13779
  0   416      0.37139    0.94515
  0   417      0.47272    0.49086
  0   418      0.50598    0.37823

  1   415     -0.04776    1.96680
  1   416      0.07120    1.89490
  1   417      0.08470    1.88062
  1   418      0.25403    1.48681


Fermi level: 0.36041

No gap

Forces in eV/Ang:
  0 Cu   -0.00143    0.00095    0.00019
  1 Cu    0.00028   -0.00123   -0.00392
  2 Cu   -0.00125   -0.00099    0.00083
  3 Cu   -0.00091   -0.00030   -0.00754
  4 Cu   -0.00066   -0.00042   -0.00160
  5 Cu    0.00118    0.00153   -0.00184
  6 Cu    0.00263    0.00058   -0.00167
  7 Cu   -0.00094   -0.00019   -0.00222
  8 Cu    0.00206    0.00029   -0.00302
  9 Cu   -0.00034    0.00026   -0.00328
 10 Cu    0.00104   -0.00003   -0.00100
 11 Cu    0.00411   -0.00067   -0.00041
 12 Cu    0.00045   -0.00097   -0.00263
 13 Cu   -0.00207    0.00052   -0.00049
 14 Cu   -0.00199    0.00004   -0.00021
 15 Cu   -0.00004   -0.00032   -0.00045
 16 Cu   -0.00181    0.00186    0.00245
 17 Cu   -0.00239   -0.00013    0.00119
 18 Cu   -0.00143   -0.00008   -0.00119
 19 Cu   -0.00238   -0.00045   -0.00131
 20 Cu   -0.00450   -0.00029    0.00309
 21 Cu    0.01178   -0.00021    0.00615
 22 Cu    0.00313    0.00029   -0.00650
 23 Cu   -0.00051   -0.00021   -0.00264
 24 Cu   -0.00917   -0.00003   -0.00924
 25 Cu   -0.00058    0.00092   -0.00431
 26 Cu   -0.00059    0.00061    0.00021
 27 Cu   -0.00557   -0.00018   -0.00476
 28 Cu   -0.00038   -0.00022   -0.00249
 29 Cu    0.00125   -0.00204   -0.00307
 30 Cu    0.00253   -0.00117   -0.00159
 31 Cu    0.00252   -0.00028    0.00003
 32 Cu    0.00214   -0.00083   -0.00096
 33 Cu    0.00185   -0.00064   -0.00288
 34 Cu    0.00084   -0.00037   -0.00222
 35 Cu    0.00107    0.00019   -0.00360
 36 Cu   -0.00105    0.00072   -0.00019
 37 Cu   -0.00188   -0.00057    0.00104
 38 Cu   -0.00033   -0.00007   -0.00131
 39 Cu   -0.00077    0.00000   -0.00176
 40 Cu   -0.00186   -0.00202    0.00073
 41 Cu   -0.00155    0.00020   -0.00147
 42 Cu    0.00219   -0.00015    0.00352
 43 Cu   -0.00207    0.00024    0.00033
 44 Cu   -0.00407    0.00039    0.00305
 45 Cu    0.00170   -0.00045   -0.00195
 46 Cu   -0.00737    0.00038   -0.00477
 47 Cu    0.00015    0.00029   -0.00339
 48 Cu    0.00195    0.00068   -0.00362
 49 Cu    0.00310   -0.00036   -0.00402
 50 Cu    0.00098   -0.00065    0.00138
 51 Cu    0.00102   -0.00003   -0.00073
 52 Cu    0.00116   -0.00103   -0.00120
 53 Cu   -0.00105   -0.00015    0.00038
 54 Cu   -0.00165    0.00043    0.00138
 55 Cu   -0.00186   -0.00030    0.00244
 56 Cu    0.00169   -0.00009    0.00468
 57 Cu   -0.00210    0.00014    0.00112
 58 Cu    0.00305   -0.00037    0.00338
 59 Cu    0.00927   -0.00051    0.00782
 60 Cu    0.00230   -0.00120   -0.00444
 61 Cu   -0.00081   -0.00011    0.00429
 62 Cu    0.00069   -0.00022    0.00061
 63 Cu    0.00117   -0.00041    0.00073
 64 Cu   -0.00089    0.00046    0.00208
 65 Cu    0.00129   -0.00039   -0.00115
 66 Cu    0.00055   -0.00085    0.00192
 67 Cu   -0.00440    0.00024    0.00076
 68 Cu    0.00227    0.00004    0.00253
 69 Cu   -0.00228   -0.00020    0.00122
 70 Cu    0.00229    0.00053    0.00310
 71 Cu    0.00518    0.00037    0.00086
 72 Cl   -0.00424    0.00777    0.00110
 73 Cl    0.00238   -0.00156    0.00541
 74 Cl    0.00902   -0.00092    0.00578
 75 Cl   -0.00444    0.00508   -0.01389
 76 Cl   -0.00211    0.00777    0.00127
 77 Cl   -0.00084   -0.00221   -0.00761

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    66.459    66.458   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    347.131   347.131   2.2% ||
Hamiltonian:                               133.894     0.247   0.0% |
 Atomic:                                     5.651     2.497   0.0% |
  XC Correction:                             3.155     3.155   0.0% |
 Calculate atomic Hamiltonians:             29.492    29.492   0.2% |
 Communicate:                                1.180     1.180   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.079     0.079   0.0% |
 XC 3D grid:                                97.244    20.940   0.1% |
  VdW-DF integral:                          76.303    11.663   0.1% |
   Convolution:                              3.954     3.954   0.0% |
   FFT:                                      2.091     2.091   0.0% |
   gather:                                  24.844    24.844   0.2% |
   hmm1:                                     1.257     1.257   0.0% |
   hmm2:                                     2.902     2.902   0.0% |
   iFFT:                                     1.977     1.977   0.0% |
   potential:                               22.213     0.191   0.0% |
    collect:                                 3.526     3.526   0.0% |
    p1:                                     10.072    10.072   0.1% |
    p2:                                      3.629     3.629   0.0% |
    sum:                                     4.795     4.795   0.0% |
   splines:                                  5.401     5.401   0.0% |
LCAO initialization:                       528.554     0.610   0.0% |
 LCAO eigensolver:                         136.681     0.002   0.0% |
  Blacs Orbital Layouts:                   119.856     0.001   0.0% |
   General diagonalize:                    119.825   119.825   0.8% |
   Redistribute coefs:                       0.020     0.020   0.0% |
   Send coefs to domains:                    0.010     0.010   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                16.355     0.001   0.0% |
   Scalapack redistribute:                   0.018     0.018   0.0% |
   blocked summation:                       16.336    16.336   0.1% |
  Potential matrix:                          0.255     0.255   0.0% |
  SparseAtomicCorrection:                    0.024     0.024   0.0% |
  Sum over cells:                            0.157     0.157   0.0% |
 LCAO to grid:                             365.720   365.720   2.3% ||
 Set positions (LCAO WFS):                  25.543     0.052   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.292     1.292   0.0% |
  ST tci:                                   18.447    18.447   0.1% |
  Scalapack redistribute:                    4.330     4.330   0.0% |
  blocked summation:                         1.198     1.198   0.0% |
  mktci:                                     0.220     0.220   0.0% |
PWDescriptor:                                3.339     3.339   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                               14054.051   243.849   1.6% ||
 Davidson:                               11010.004  2955.370  18.8% |-------|
  Apply H:                                 970.633   952.568   6.1% |-|
   HMM T:                                   18.065    18.065   0.1% |
  Subspace diag:                          1812.532     0.044   0.0% |
   calc_h_matrix:                         1273.943   331.855   2.1% ||
    Apply H:                               942.087   923.606   5.9% |-|
     HMM T:                                 18.481    18.481   0.1% |
   diagonalize:                             67.827    67.827   0.4% |
   rotate_psi:                             470.718   470.718   3.0% ||
  calc. matrices:                         4009.725  2120.823  13.5% |----|
   Apply H:                               1888.902  1852.982  11.8% |----|
    HMM T:                                  35.919    35.919   0.2% |
  diagonalize:                             392.971   392.971   2.5% ||
  rotate_psi:                              868.774   868.774   5.5% |-|
 Density:                                 1070.084     0.010   0.0% |
  Atomic density matrices:                   4.069     4.069   0.0% |
  Mix:                                     561.972   561.972   3.6% ||
  Multipole moments:                         0.240     0.240   0.0% |
  Pseudo density:                          503.794   503.784   3.2% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                             1575.800     2.907   0.0% |
  Atomic:                                   65.992    19.497   0.1% |
   XC Correction:                           46.494    46.494   0.3% |
  Calculate atomic Hamiltonians:           472.085   472.085   3.0% ||
  Communicate:                              22.507    22.507   0.1% |
  Poisson:                                   1.072     1.072   0.0% |
  XC 3D grid:                             1011.237   132.897   0.8% |
   VdW-DF integral:                        878.340    28.409   0.2% |
    Convolution:                            58.900    58.900   0.4% |
    FFT:                                    61.492    61.492   0.4% |
    gather:                                298.676   298.676   1.9% ||
    hmm1:                                   26.074    26.074   0.2% |
    hmm2:                                   40.199    40.199   0.3% |
    iFFT:                                   44.396    44.396   0.3% |
    potential:                             320.191     3.161   0.0% |
     collect:                               50.621    50.621   0.3% |
     p1:                                   145.723   145.723   0.9% |
     p2:                                    59.004    59.004   0.4% |
     sum:                                   61.683    61.683   0.4% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                           154.315     0.005   0.0% |
  calc_s_matrix:                             9.766     9.766   0.1% |
  inverse-cholesky:                         83.932    83.932   0.5% |
  projections:                              45.026    45.026   0.3% |
  rotate_psi_s:                             15.586    15.586   0.1% |
Set symmetry:                                1.017     1.017   0.0% |
Other:                                     566.634   566.634   3.6% ||
-------------------------------------------------------------------
Total:                                             15701.104 100.0%

Memory usage: 1.51 GiB
Date: Tue Oct 18 22:03:24 2022
