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

User:   thorkong@node029.cluster
Date:   Sun Oct  9 01:38:38 2022
Arch:   x86_64
Pid:    25646
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: -3392203.925309

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): 2

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

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

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=4x2, 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: 249.25 MiB
  Calculator: 1174.87 MiB
    Density: 23.87 MiB
      Arrays: 9.20 MiB
      Localized functions: 11.07 MiB
      Mixer: 3.60 MiB
    Hamiltonian: 6.28 MiB
      Arrays: 6.01 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.27 MiB
    Wavefunctions: 1144.71 MiB
      Arrays psit_nG: 539.76 MiB
      Eigensolver: 587.73 MiB
      Projections: 1.47 MiB
      Projectors: 1.27 MiB
      PW-descriptor: 14.48 MiB

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

Number of atoms: 84
Number of atomic orbitals: 1236
Number of bands in calculation: 530
Number of valence electrons: 876
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     2.895264    0.000000   10.005700    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586465    1.850499   11.272442    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203226    1.850501   11.271951    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277934    0.000000   10.006909    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277930    0.000000   12.600929    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203315    1.850502   13.912142    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586380    1.850499   13.912238    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894994    0.000000   12.600393    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894764    0.000000   15.223741    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586127    1.850495   16.541709    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203134    1.850506   16.541732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277763    0.000000   15.223840    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277664    0.000000   17.851528    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203228    1.850503   19.169530    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586201    1.850497   19.169503    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894656    0.000000   17.851533    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894834    0.000000   20.481175    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586259    1.850536   21.792793    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203353    1.850456   21.792811    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277824    0.000000   20.481251    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277677    0.000000   23.121168    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203206    1.850151   24.386879    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585804    1.850789   24.386851    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894490    0.000000   23.120889    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895269    3.701000   10.005697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586465    5.551501   11.272442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203226    5.551499   11.271951    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277933    3.701000   10.006913    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277928    3.701000   12.600926    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203315    5.551498   13.912142    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586380    5.551501   13.912238    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895001    3.701000   12.600393    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894769    3.701000   15.223741    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586127    5.551505   16.541709    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203134    5.551494   16.541732    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277761    3.701000   15.223830    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277663    3.701000   17.851505    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203228    5.551497   19.169530    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586201    5.551503   19.169503    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894658    3.701000   17.851537    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894849    3.701000   20.481184    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586259    5.551464   21.792793    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203353    5.551544   21.792811    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277819    3.701000   20.481192    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277543    3.701000   23.121020    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203206    5.551849   24.386879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585804    5.551211   24.386851    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894858    3.701000   23.120910    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820138    1.850500   11.272624    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511073    0.000000   10.006033    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511759    0.000000   12.600527    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820288    1.850500   13.912274    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820145    1.850499   16.541699    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511744    0.000000   15.223754    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511676    0.000000   17.851515    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820234    1.850500   19.169528    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820312    1.850507   21.792956    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511861    0.000000   20.481197    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511847    0.000000   23.121040    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819986    1.850562   24.387207    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820138    5.551500   11.272624    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511069    3.701000   10.006030    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511755    3.701000   12.600530    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820288    5.551500   13.912274    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820145    5.551501   16.541699    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511741    3.701000   15.223762    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511675    3.701000   17.851535    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820234    5.551500   19.169528    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820312    5.551493   21.792956    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511851    3.701000   20.481247    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511615    3.701000   23.121167    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819986    5.551438   24.387207    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.894415    3.701000   26.350785    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.276795    3.701000   26.355497    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.510563    3.701000   26.352218    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.277216    0.000000   26.351681    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.893338    0.000000   26.351467    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511250    0.000000   26.355342    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.202965    1.850482    8.034951    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.820187    1.850506    8.044002    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.585707    1.850510    8.041550    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.585707    5.551490    8.041550    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.202965    5.551518    8.034951    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.820187    5.551494    8.044002    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:45:20 -7100.963211
iter:   2 01:46:21 -13379.514345  +2.36  -0.55
iter:   3 01:47:07 -5552.667026  +2.22  -0.28
iter:   4 01:48:02 -5949.758878  +0.95  -1.15
iter:   5 01:48:46 -5914.491461  -0.46  -1.30
iter:   6 01:49:32 -5926.241980  -1.18  -1.36
iter:   7 01:50:20 -5892.303559  -1.62  -1.30
iter:   8 01:51:05 -5892.656506  -1.44  -1.54
iter:   9 01:51:52 -5889.152066  -2.70  -1.55
iter:  10 01:52:40 -5903.117264  -1.55  -1.59
iter:  11 01:53:28 -5888.705731  -2.03  -1.62
iter:  12 01:54:12 -5897.074718  -1.91  -1.72
iter:  13 01:55:02 -5886.719381  -2.31  -1.70
iter:  14 01:55:47 -5886.340473  -2.97  -1.93
iter:  15 01:56:47 -5887.890884  -2.70  -1.94
iter:  16 01:57:41 -5886.712790  -2.75  -2.01
iter:  17 01:58:24 -5885.463320  -2.83  -2.14
iter:  18 01:59:09 -5885.753408  -3.44  -2.27
iter:  19 01:59:54 -5885.903487  -2.84  -2.24
iter:  20 02:00:44 -5884.978964  -3.65  -2.19
iter:  21 02:01:34 -5885.933904  -2.92  -2.37
iter:  22 02:02:20 -5885.397956  -3.77  -2.19
iter:  23 02:03:07 -5885.235699  -3.42  -2.38
iter:  24 02:03:54 -5884.862459  -3.68  -2.38
iter:  25 02:04:53 -5884.830866c -4.38  -2.51
iter:  26 02:05:38 -5884.928231c -3.55  -2.56
iter:  27 02:06:29 -5884.771992c -4.02  -2.56
iter:  28 02:07:18 -5884.755131c -4.32  -2.83
iter:  29 02:08:17 -5884.747543c -5.03  -2.87
iter:  30 02:09:08 -5884.743995c -6.00  -2.95
iter:  31 02:10:08 -5884.722867c -5.40  -2.97
iter:  32 02:11:17 -5884.736541c -5.78  -3.26
iter:  33 02:12:12 -5884.744857c -5.60  -3.08
iter:  34 02:13:17 -5884.726360c -5.58  -3.02
iter:  35 02:14:03 -5884.731478c -6.51  -3.27
iter:  36 02:14:53 -5884.726841c -5.50  -3.20
iter:  37 02:15:45 -5884.724987c -6.17  -3.58
iter:  38 02:16:47 -5884.725766c -6.36  -3.92
iter:  39 02:17:45 -5884.725165c -6.15  -3.84
iter:  40 02:18:38 -5884.725097c -6.81  -3.87
iter:  41 02:19:26 -5884.725088c -6.53  -3.98
iter:  42 02:20:36 -5884.725835c -6.51  -4.29c
iter:  43 02:21:21 -5884.725257c -6.69  -4.17c
iter:  44 02:22:12 -5884.725200c -7.99c -4.40c

Converged after 44 iterations.

Dipole moment: (-96.084692, -0.000000, 0.000061) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +599.014625
Potential:     -648.052668
External:        +0.000000
XC:            -5834.096634
Entropy (-ST):   -0.924165
Local:           -1.128441
--------------------------
Free energy:   -5885.187283
Extrapolated:  -5884.725200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.53881    1.89811
  0   437      0.55810    1.87775
  0   438      0.81115    1.10029
  0   439      0.86720    0.82231

  1   436      0.88738    0.72662
  1   437      0.97780    0.37534
  1   438      0.99215    0.33354
  1   439      1.22163    0.03955


Fermi level: 0.83128

No gap

Forces in eV/Ang:
  0 Cu   -0.00166    0.00000   -0.45457
  1 Cu   -0.00016    0.00002    0.15285
  2 Cu    0.00023   -0.00002    0.15383
  3 Cu   -0.00049    0.00000   -0.45472
  4 Cu   -0.00011    0.00000   -0.17832
  5 Cu   -0.00002   -0.00002    0.06685
  6 Cu    0.00038    0.00002    0.06664
  7 Cu   -0.00032    0.00000   -0.17791
  8 Cu    0.00032    0.00000   -0.06133
  9 Cu    0.00041    0.00004    0.04599
 10 Cu    0.00021   -0.00005    0.04592
 11 Cu    0.00015    0.00000   -0.06097
 12 Cu    0.00019    0.00000   -0.04547
 13 Cu    0.00016   -0.00002    0.06080
 14 Cu    0.00023    0.00001    0.06082
 15 Cu    0.00030    0.00000   -0.04588
 16 Cu    0.00006    0.00000   -0.06779
 17 Cu    0.00019   -0.00004    0.17682
 18 Cu   -0.00021    0.00005    0.17688
 19 Cu   -0.00004    0.00000   -0.06755
 20 Cu   -0.00014    0.00000   -0.15322
 21 Cu   -0.00049   -0.00000    0.45554
 22 Cu    0.00117    0.00001    0.45551
 23 Cu    0.00106    0.00000   -0.15295
 24 Cu   -0.00171    0.00000   -0.45456
 25 Cu   -0.00016   -0.00002    0.15285
 26 Cu    0.00023    0.00002    0.15383
 27 Cu   -0.00048    0.00000   -0.45474
 28 Cu   -0.00009    0.00000   -0.17835
 29 Cu   -0.00002    0.00002    0.06685
 30 Cu    0.00038   -0.00002    0.06664
 31 Cu   -0.00037    0.00000   -0.17791
 32 Cu    0.00024    0.00000   -0.06132
 33 Cu    0.00041   -0.00004    0.04599
 34 Cu    0.00021    0.00005    0.04592
 35 Cu    0.00017    0.00000   -0.06100
 36 Cu    0.00020    0.00000   -0.04553
 37 Cu    0.00016    0.00002    0.06080
 38 Cu    0.00023   -0.00001    0.06082
 39 Cu    0.00027    0.00000   -0.04588
 40 Cu    0.00005    0.00000   -0.06772
 41 Cu    0.00019    0.00004    0.17682
 42 Cu   -0.00021   -0.00005    0.17688
 43 Cu   -0.00004    0.00000   -0.06790
 44 Cu    0.00057    0.00000   -0.15327
 45 Cu   -0.00049    0.00000    0.45554
 46 Cu    0.00117   -0.00001    0.45551
 47 Cu   -0.00086    0.00000   -0.15291
 48 Cu    0.00040    0.00000    0.15251
 49 Cu    0.00286    0.00000   -0.45468
 50 Cu    0.00053    0.00000   -0.17801
 51 Cu   -0.00015    0.00001    0.06659
 52 Cu    0.00009    0.00001    0.04611
 53 Cu    0.00002    0.00000   -0.06123
 54 Cu    0.00023    0.00000   -0.04578
 55 Cu    0.00004    0.00000    0.06092
 56 Cu   -0.00007   -0.00001    0.17664
 57 Cu    0.00014    0.00000   -0.06796
 58 Cu   -0.00058    0.00000   -0.15332
 59 Cu    0.00029   -0.00001    0.45548
 60 Cu    0.00040   -0.00000    0.15251
 61 Cu    0.00291    0.00000   -0.45467
 62 Cu    0.00056    0.00000   -0.17798
 63 Cu   -0.00015   -0.00001    0.06659
 64 Cu    0.00009   -0.00001    0.04611
 65 Cu    0.00007    0.00000   -0.06121
 66 Cu    0.00025    0.00000   -0.04574
 67 Cu    0.00004   -0.00000    0.06092
 68 Cu   -0.00007    0.00001    0.17664
 69 Cu    0.00015    0.00000   -0.06767
 70 Cu    0.00063    0.00000   -0.15331
 71 Cu    0.00029    0.00001    0.45548
 72 Cl   -0.00588    0.00000   -0.47164
 73 Cl   -0.00078    0.00000   -0.47387
 74 Cl    0.00658    0.00000   -0.47181
 75 Cl   -0.00548    0.00000   -0.47150
 76 Cl    0.00702    0.00000   -0.47201
 77 Cl   -0.00161    0.00000   -0.47380
 78 Cl   -0.00247    0.00004    0.47455
 79 Cl   -0.00793   -0.00001    0.47138
 80 Cl    0.01052   -0.00003    0.47207
 81 Cl    0.01052    0.00003    0.47207
 82 Cl   -0.00247   -0.00004    0.47455
 83 Cl   -0.00793    0.00001    0.47138

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895098    0.000000    9.960243    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586449    1.850501   11.287727    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203249    1.850499   11.287334    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277885    0.000000    9.961437    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277919    0.000000   12.583097    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203313    1.850500   13.918827    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586418    1.850501   13.918902    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894962    0.000000   12.582602    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894796    0.000000   15.217608    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586168    1.850499   16.546308    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203155    1.850501   16.546324    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277778    0.000000   15.217743    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277683    0.000000   17.846981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203244    1.850501   19.175610    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586224    1.850498   19.175585    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894686    0.000000   17.846945    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894840    0.000000   20.474396    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586278    1.850532   21.810475    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203332    1.850461   21.810499    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277820    0.000000   20.474496    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277663    0.000000   23.105846    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203157    1.850151   24.432433    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585921    1.850790   24.432402    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894596    0.000000   23.105594    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895098    3.701000    9.960241    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586449    5.551499   11.287727    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203249    5.551501   11.287334    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277885    3.701000    9.961439    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277919    3.701000   12.583091    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203313    5.551500   13.918827    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586418    5.551499   13.918902    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894964    3.701000   12.582602    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894793    3.701000   15.217609    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586168    5.551501   16.546308    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203155    5.551499   16.546324    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277778    3.701000   15.217730    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277683    3.701000   17.846952    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203244    5.551499   19.175610    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586224    5.551502   19.175585    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894685    3.701000   17.846949    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894854    3.701000   20.474412    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586278    5.551468   21.810475    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203332    5.551539   21.810499    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277815    3.701000   20.474402    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277600    3.701000   23.105693    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203157    5.551849   24.432433    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585921    5.551210   24.432402    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894772    3.701000   23.105619    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820178    1.850500   11.287875    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511359    0.000000    9.960565    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511812    0.000000   12.582726    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820273    1.850501   13.918933    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820154    1.850500   16.546310    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511746    0.000000   15.217631    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511699    0.000000   17.846937    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820238    1.850500   19.175620    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820305    1.850506   21.810620    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511875    0.000000   20.474401    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511789    0.000000   23.105708    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820015    1.850561   24.432755    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820178    5.551500   11.287875    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511360    3.701000    9.960563    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511811    3.701000   12.582732    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820273    5.551499   13.918933    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820154    5.551500   16.546310    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511748    3.701000   15.217641    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511700    3.701000   17.846961    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820238    5.551500   19.175620    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820305    5.551494   21.810620    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511866    3.701000   20.474480    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511678    3.701000   23.105836    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820015    5.551439   24.432755    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.893827    3.701000   26.303621    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.276717    3.701000   26.308110    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.511221    3.701000   26.305037    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.276668    0.000000   26.304531    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.894040    0.000000   26.304266    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511089    0.000000   26.307962    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.202718    1.850486    8.082406    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.819394    1.850505    8.091140    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.586759    1.850507    8.088757    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.586759    5.551493    8.088757    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.202718    5.551514    8.082406    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.819394    5.551495    8.091140    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:23:50 -5890.133173  -2.05
iter:   2 02:24:52 -5889.308497  -1.99  -1.92
iter:   3 02:25:42 -5885.442961  -2.62  -2.02
iter:   4 02:26:30 -5885.462184  -3.90  -2.53
iter:   5 02:27:14 -5885.377821c -4.11  -2.55
iter:   6 02:28:02 -5885.378299c -5.34  -2.66
iter:   7 02:29:04 -5885.363783c -5.03  -2.66
iter:   8 02:29:55 -5885.360183c -6.36  -2.68
iter:   9 02:30:43 -5885.380494c -4.98  -2.68
iter:  10 02:31:26 -5885.389312c -5.30  -2.63
iter:  11 02:32:22 -5885.379639c -3.57  -2.63
iter:  12 02:33:07 -5885.344362c -4.40  -2.73
iter:  13 02:33:55 -5885.315081c -4.72  -2.83
iter:  14 02:34:37 -5885.298641c -5.30  -2.98
iter:  15 02:35:25 -5885.323951c -4.84  -3.07
iter:  16 02:36:12 -5885.318358c -5.13  -2.92
iter:  17 02:36:56 -5885.316331c -5.26  -2.92
iter:  18 02:37:51 -5885.296912c -5.27  -2.94
iter:  19 02:38:39 -5885.293250c -6.21  -3.12
iter:  20 02:39:23 -5885.289663c -5.55  -3.14
iter:  21 02:40:11 -5885.291174c -4.67  -3.18
iter:  22 02:40:54 -5885.289130c -5.60  -3.28
iter:  23 02:41:59 -5885.285382c -5.25  -3.37
iter:  24 02:42:47 -5885.292011c -5.73  -3.43
iter:  25 02:44:05 -5885.287797c -5.46  -3.37
iter:  26 02:45:11 -5885.287604c -6.23  -3.45
iter:  27 02:46:21 -5885.286892c -6.56  -3.46
iter:  28 02:47:08 -5885.284436c -5.41  -3.48
iter:  29 02:47:56 -5885.287878c -5.94  -3.57
iter:  30 02:48:40 -5885.285411c -5.87  -3.58
iter:  31 02:49:24 -5885.286836c -6.17  -3.65
iter:  32 02:50:07 -5885.287709c -5.75  -3.68
iter:  33 02:51:02 -5885.286518c -5.94  -3.76
iter:  34 02:51:54 -5885.285344c -6.57  -4.03c
iter:  35 02:52:37 -5885.285018c -6.67  -4.17c
iter:  36 02:53:21 -5885.285073c -6.91  -4.26c
iter:  37 02:54:04 -5885.284953c -7.69c -4.42c

Converged after 37 iterations.

Dipole moment: (-96.147288, -0.000000, -0.000382) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +602.530878
Potential:     -650.727741
External:        +0.000000
XC:            -5835.626991
Entropy (-ST):   -0.876128
Local:           -1.023035
--------------------------
Free energy:   -5885.723016
Extrapolated:  -5885.284953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.59822    1.88509
  0   437      0.61269    1.86838
  0   438      0.88579    0.96096
  0   439      0.93850    0.70630

  1   436      0.97688    0.54219
  1   437      1.04705    0.31136
  1   438      1.06793    0.26033
  1   439      1.26808    0.03964


Fermi level: 0.87798

No gap

Forces in eV/Ang:
  0 Cu   -0.00081    0.00000   -0.31231
  1 Cu   -0.00025   -0.00000    0.03351
  2 Cu    0.00034   -0.00000    0.03369
  3 Cu   -0.00035    0.00000   -0.31287
  4 Cu    0.00001    0.00000   -0.13274
  5 Cu    0.00010    0.00001    0.01500
  6 Cu    0.00008   -0.00001    0.01486
  7 Cu   -0.00003    0.00000   -0.13274
  8 Cu    0.00018    0.00000   -0.03595
  9 Cu    0.00028    0.00001    0.01383
 10 Cu    0.00024   -0.00002    0.01386
 11 Cu    0.00018    0.00000   -0.03588
 12 Cu    0.00025    0.00000   -0.01859
 13 Cu    0.00017    0.00001    0.03396
 14 Cu    0.00019   -0.00000    0.03396
 15 Cu    0.00023    0.00000   -0.01886
 16 Cu    0.00008    0.00000   -0.02130
 17 Cu    0.00000   -0.00014    0.13046
 18 Cu   -0.00006    0.00018    0.13049
 19 Cu    0.00009    0.00000   -0.02112
 20 Cu    0.00022    0.00000   -0.03385
 21 Cu   -0.00035    0.00025    0.31443
 22 Cu    0.00028   -0.00020    0.31442
 23 Cu    0.00058    0.00000   -0.03389
 24 Cu   -0.00082    0.00000   -0.31233
 25 Cu   -0.00025    0.00000    0.03351
 26 Cu    0.00034    0.00000    0.03369
 27 Cu   -0.00032    0.00000   -0.31288
 28 Cu    0.00001    0.00000   -0.13278
 29 Cu    0.00010   -0.00001    0.01500
 30 Cu    0.00008    0.00001    0.01486
 31 Cu   -0.00002    0.00000   -0.13272
 32 Cu    0.00021    0.00000   -0.03594
 33 Cu    0.00028   -0.00001    0.01383
 34 Cu    0.00024    0.00002    0.01386
 35 Cu    0.00016    0.00000   -0.03590
 36 Cu    0.00022    0.00000   -0.01865
 37 Cu    0.00017   -0.00001    0.03396
 38 Cu    0.00019    0.00000    0.03396
 39 Cu    0.00028    0.00000   -0.01884
 40 Cu    0.00011    0.00000   -0.02128
 41 Cu    0.00000    0.00014    0.13046
 42 Cu   -0.00006   -0.00018    0.13049
 43 Cu    0.00008    0.00000   -0.02131
 44 Cu    0.00049    0.00000   -0.03398
 45 Cu   -0.00035   -0.00025    0.31443
 46 Cu    0.00028    0.00020    0.31442
 47 Cu   -0.00014    0.00000   -0.03388
 48 Cu    0.00055   -0.00001    0.03347
 49 Cu    0.00090    0.00000   -0.31250
 50 Cu    0.00012    0.00000   -0.13275
 51 Cu    0.00011   -0.00000    0.01485
 52 Cu    0.00020    0.00001    0.01389
 53 Cu    0.00014    0.00000   -0.03593
 54 Cu    0.00023    0.00000   -0.01882
 55 Cu    0.00012   -0.00000    0.03398
 56 Cu   -0.00004   -0.00004    0.13044
 57 Cu    0.00007    0.00000   -0.02141
 58 Cu   -0.00012    0.00000   -0.03404
 59 Cu   -0.00003   -0.00004    0.31429
 60 Cu    0.00055    0.00001    0.03347
 61 Cu    0.00090    0.00000   -0.31245
 62 Cu    0.00012    0.00000   -0.13272
 63 Cu    0.00011    0.00000    0.01485
 64 Cu    0.00020   -0.00001    0.01389
 65 Cu    0.00013    0.00000   -0.03591
 66 Cu    0.00021    0.00000   -0.01876
 67 Cu    0.00012    0.00000    0.03398
 68 Cu   -0.00004    0.00004    0.13044
 69 Cu    0.00003    0.00000   -0.02124
 70 Cu    0.00027    0.00000   -0.03391
 71 Cu   -0.00003    0.00004    0.31429
 72 Cl   -0.00142    0.00000   -0.42103
 73 Cl    0.00026    0.00000   -0.42102
 74 Cl    0.00130    0.00000   -0.42105
 75 Cl   -0.00100    0.00000   -0.42124
 76 Cl    0.00153    0.00000   -0.42094
 77 Cl   -0.00070    0.00000   -0.42090
 78 Cl   -0.00016    0.00004    0.44639
 79 Cl   -0.00105    0.00003    0.44629
 80 Cl    0.00145   -0.00004    0.44632
 81 Cl    0.00145    0.00004    0.44632
 82 Cl   -0.00016   -0.00004    0.44639
 83 Cl   -0.00105   -0.00003    0.44629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.894552    0.000000    9.810614    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586398    1.850510   11.338039    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203324    1.850493   11.337971    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277723    0.000000    9.811761    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277882    0.000000   12.524401    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203307    1.850493   13.940833    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586544    1.850507   13.940838    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894858    0.000000   12.524041    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894900    0.000000   15.197422    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586303    1.850513   16.561446    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203225    1.850483   16.561438    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277827    0.000000   15.197673    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277744    0.000000   17.832013    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203295    1.850494   19.195623    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586301    1.850503   19.195605    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894783    0.000000   17.831842    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894859    0.000000   20.452081    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586342    1.850520   21.868678    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203264    1.850478   21.868723    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277806    0.000000   20.452260    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277618    0.000000   23.055412    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202994    1.850149   24.582381    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586305    1.850795   24.582338    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894943    0.000000   23.055249    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894533    3.701000    9.810617    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586398    5.551490   11.338039    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203324    5.551507   11.337971    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277729    3.701000    9.811756    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277888    3.701000   12.524382    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203307    5.551507   13.940833    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586544    5.551493   13.940838    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894844    3.701000   12.524042    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894874    3.701000   15.197423    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586303    5.551487   16.561446    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203225    5.551517   16.561438    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277836    3.701000   15.197653    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277747    3.701000   17.831964    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203295    5.551506   19.195623    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586301    5.551497   19.195605    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894776    3.701000   17.831848    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894869    3.701000   20.452119    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586342    5.551480   21.868678    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203264    5.551522   21.868723    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277801    3.701000   20.452052    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277786    3.701000   23.055243    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202994    5.551851   24.582381    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586305    5.551205   24.582338    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894487    3.701000   23.055285    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820311    1.850502   11.338076    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512302    0.000000    9.810898    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511988    0.000000   12.524131    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820226    1.850502   13.940853    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820186    1.850503   16.561489    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511752    0.000000   15.197476    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511774    0.000000   17.831869    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820253    1.850501   19.195675    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820284    1.850504   21.868765    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511922    0.000000   20.452031    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511597    0.000000   23.055239    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820111    1.850556   24.582681    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820311    5.551498   11.338076    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.512316    3.701000    9.810904    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511996    3.701000   12.524149    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820226    5.551498   13.940853    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820186    5.551497   16.561489    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511770    3.701000   15.197494    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511780    3.701000   17.831907    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820253    5.551499   19.195675    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820284    5.551496   21.868765    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511914    3.701000   20.452204    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511884    3.701000   23.055370    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820111    5.551444   24.582681    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.891890    3.701000   26.148376    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.276459    3.701000   26.152129    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.513388    3.701000   26.149735    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.274866    0.000000   26.149330    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.896352    0.000000   26.148898    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.510557    0.000000   26.152004    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.201904    1.850498    8.238610    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.816784    1.850502    8.246302    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.590221    1.850499    8.244147    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.590221    5.551501    8.244147    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.201904    5.551502    8.238610    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.816784    5.551498    8.246302    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:55:11 -5926.554123  -1.07
iter:   2 02:55:56 -5985.616669  -0.46  -1.34
iter:   3 02:56:41 -5931.616188  -0.49  -1.24
iter:   4 02:57:39 -5962.455292  -1.36  -1.45
iter:   5 02:58:40 -5894.205495  -1.72  -1.31
iter:   6 02:59:51 -5891.740238  -2.36  -1.89
iter:   7 03:00:41 -5897.781072  -2.60  -1.94
iter:   8 03:01:24 -5893.253428  -2.80  -1.80
iter:   9 03:02:13 -5891.077365  -2.15  -1.87
iter:  10 03:03:00 -5887.095755  -2.66  -1.94
iter:  11 03:03:42 -5886.786313  -3.21  -2.22
iter:  12 03:04:29 -5886.688451c -3.60  -2.23
iter:  13 03:05:14 -5886.489565c -3.73  -2.22
iter:  14 03:06:04 -5886.201287  -2.70  -2.29
iter:  15 03:06:48 -5886.089763c -3.88  -2.57
iter:  16 03:07:40 -5886.036551c -3.88  -2.69
iter:  17 03:08:24 -5886.074599c -3.67  -2.79
iter:  18 03:09:09 -5886.020643c -4.39  -2.85
iter:  19 03:09:54 -5886.010954c -4.40  -3.03
iter:  20 03:10:43 -5886.005891c -4.53  -3.16
iter:  21 03:11:31 -5886.010388c -4.82  -3.34
iter:  22 03:12:18 -5886.008602c -5.09  -3.28
iter:  23 03:13:03 -5886.007380c -5.40  -3.50
iter:  24 03:13:48 -5886.004726c -5.21  -3.52
iter:  25 03:14:34 -5886.005785c -5.24  -3.71
iter:  26 03:15:29 -5886.004609c -5.67  -3.71
iter:  27 03:16:18 -5886.004533c -6.34  -3.97
iter:  28 03:17:15 -5886.004520c -6.51  -4.02c
iter:  29 03:17:58 -5886.004495c -6.35  -4.12c
iter:  30 03:18:50 -5886.004496c -6.55  -4.17c
iter:  31 03:19:42 -5886.004463c -6.83  -4.34c
iter:  32 03:20:30 -5886.004425c -7.08  -4.50c
iter:  33 03:21:17 -5886.004443c -7.00  -4.51c
iter:  34 03:22:04 -5886.004419c -7.83c -4.70c

Converged after 34 iterations.

Dipole moment: (-96.280715, -0.000000, 0.000135) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +631.720053
Potential:     -673.342018
External:        +0.000000
XC:            -5842.878792
Entropy (-ST):   -0.657860
Local:           -1.174732
--------------------------
Free energy:   -5886.333349
Extrapolated:  -5886.004419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.89290    1.84190
  0   437      0.91354    1.80913
  0   438      1.21939    0.61598
  0   439      1.25304    0.48242

  1   436      1.32731    0.26277
  1   437      1.35688    0.20232
  1   438      1.44781    0.08673
  1   439      1.52402    0.04143


Fermi level: 1.13844

No gap

Forces in eV/Ang:
  0 Cu    0.00282    0.00000    0.26728
  1 Cu   -0.00044   -0.00006   -0.33092
  2 Cu    0.00053    0.00005   -0.33270
  3 Cu    0.00113    0.00000    0.26427
  4 Cu    0.00046    0.00000    0.09304
  5 Cu    0.00053    0.00009   -0.14133
  6 Cu   -0.00082   -0.00008   -0.14126
  7 Cu    0.00082    0.00000    0.09243
  8 Cu   -0.00012    0.00000    0.05725
  9 Cu   -0.00013   -0.00009   -0.07944
 10 Cu    0.00037    0.00011   -0.07923
 11 Cu    0.00031    0.00000    0.05662
 12 Cu    0.00044    0.00000    0.07981
 13 Cu    0.00023    0.00012   -0.05621
 14 Cu    0.00012   -0.00008   -0.05621
 15 Cu    0.00012    0.00000    0.08003
 16 Cu    0.00025    0.00000    0.14309
 17 Cu   -0.00038   -0.00067   -0.09329
 18 Cu    0.00043    0.00079   -0.09338
 19 Cu    0.00056    0.00000    0.14294
 20 Cu    0.00130    0.00000    0.32907
 21 Cu    0.00105    0.00153   -0.26534
 22 Cu   -0.00158   -0.00129   -0.26508
 23 Cu   -0.00145    0.00000    0.32793
 24 Cu    0.00288    0.00000    0.26728
 25 Cu   -0.00044    0.00006   -0.33092
 26 Cu    0.00053   -0.00005   -0.33270
 27 Cu    0.00111    0.00000    0.26425
 28 Cu    0.00038    0.00000    0.09303
 29 Cu    0.00053   -0.00009   -0.14133
 30 Cu   -0.00082    0.00008   -0.14126
 31 Cu    0.00099    0.00000    0.09245
 32 Cu    0.00017    0.00000    0.05728
 33 Cu   -0.00013    0.00009   -0.07944
 34 Cu    0.00037   -0.00011   -0.07923
 35 Cu    0.00021    0.00000    0.05657
 36 Cu    0.00036    0.00000    0.07970
 37 Cu    0.00023   -0.00012   -0.05621
 38 Cu    0.00012    0.00008   -0.05621
 39 Cu    0.00037    0.00000    0.08007
 40 Cu    0.00029    0.00000    0.14300
 41 Cu   -0.00038    0.00067   -0.09329
 42 Cu    0.00043   -0.00079   -0.09338
 43 Cu    0.00055    0.00000    0.14335
 44 Cu   -0.00009    0.00000    0.32831
 45 Cu    0.00105   -0.00153   -0.26534
 46 Cu   -0.00158    0.00129   -0.26508
 47 Cu    0.00226    0.00000    0.32803
 48 Cu    0.00079   -0.00001   -0.33018
 49 Cu   -0.00443    0.00000    0.26668
 50 Cu   -0.00085    0.00000    0.09254
 51 Cu    0.00097   -0.00002   -0.14121
 52 Cu    0.00061   -0.00002   -0.07957
 53 Cu    0.00063    0.00000    0.05706
 54 Cu    0.00027    0.00000    0.07986
 55 Cu    0.00043   -0.00002   -0.05642
 56 Cu    0.00013   -0.00014   -0.09303
 57 Cu   -0.00016    0.00000    0.14328
 58 Cu    0.00137    0.00000    0.32833
 59 Cu   -0.00013   -0.00024   -0.26600
 60 Cu    0.00079    0.00001   -0.33018
 61 Cu   -0.00447    0.00000    0.26669
 62 Cu   -0.00095    0.00000    0.09255
 63 Cu    0.00097    0.00002   -0.14121
 64 Cu    0.00061    0.00002   -0.07957
 65 Cu    0.00043    0.00000    0.05711
 66 Cu    0.00010    0.00000    0.07997
 67 Cu    0.00043    0.00002   -0.05642
 68 Cu    0.00013    0.00014   -0.09303
 69 Cu   -0.00018    0.00000    0.14291
 70 Cu   -0.00095    0.00000    0.32903
 71 Cu   -0.00013    0.00024   -0.26600
 72 Cl    0.02371    0.00000   -0.12362
 73 Cl    0.00505    0.00000   -0.12056
 74 Cl   -0.02808    0.00000   -0.12364
 75 Cl    0.02378    0.00000   -0.12455
 76 Cl   -0.02815    0.00000   -0.12299
 77 Cl    0.00509    0.00000   -0.12027
 78 Cl    0.01236    0.00004    0.11567
 79 Cl    0.03623   -0.00001    0.12047
 80 Cl   -0.04758   -0.00003    0.11959
 81 Cl   -0.04758    0.00003    0.11959
 82 Cl    0.01236   -0.00004    0.11567
 83 Cl    0.03623    0.00001    0.12047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.894857    0.000000    9.855281    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586372    1.850504   11.304452    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203353    1.850497   11.304196    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277836    0.000000    9.856203    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277923    0.000000   12.541013    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203348    1.850500   13.926406    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586460    1.850500   13.926427    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894938    0.000000   12.540584    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894873    0.000000   15.205081    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586271    1.850504   16.552891    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203243    1.850494   16.552902    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277843    0.000000   15.205264    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277769    0.000000   17.840569    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203305    1.850504   19.188072    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586299    1.850496   19.188054    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894777    0.000000   17.840437    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894876    0.000000   20.466694    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586302    1.850470   21.852127    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203308    1.850536   21.852161    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277851    0.000000   20.466849    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277725    0.000000   23.088875    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203101    1.850267   24.537813    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586122    1.850695   24.537792    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894776    0.000000   23.088611    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894845    3.701000    9.855282    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586372    5.551496   11.304452    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203353    5.551503   11.304196    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277840    3.701000    9.856197    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277923    3.701000   12.540996    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203348    5.551500   13.926406    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586460    5.551500   13.926427    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894939    3.701000   12.540586    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894874    3.701000   15.205083    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586271    5.551496   16.552891    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203243    5.551506   16.552902    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277843    3.701000   15.205241    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277765    3.701000   17.840515    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203305    5.551496   19.188072    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586299    5.551504   19.188054    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894790    3.701000   17.840445    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894889    3.701000   20.466722    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586302    5.551530   21.852127    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203308    5.551464   21.852161    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277846    3.701000   20.466691    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277749    3.701000   23.088650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203101    5.551733   24.537813    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586122    5.551305   24.537792    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894707    3.701000   23.088652    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820350    1.850501   11.304564    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511809    0.000000    9.855524    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511894    0.000000   12.540689    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820308    1.850500   13.926448    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820228    1.850501   16.552917    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511799    0.000000   15.205115    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511782    0.000000   17.840445    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820284    1.850500   19.188102    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820298    1.850494   21.852242    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511902    0.000000   20.466667    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511733    0.000000   23.088652    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820086    1.850539   24.538066    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820350    5.551499   11.304564    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511818    3.701000    9.855529    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511893    3.701000   12.540705    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820308    5.551500   13.926448    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820228    5.551499   16.552917    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511799    3.701000   15.205135    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511775    3.701000   17.840489    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820284    5.551500   19.188102    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820298    5.551506   21.852242    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511892    3.701000   20.466797    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511778    3.701000   23.088836    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820086    5.551461   24.538066    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.894028    3.701000   26.163835    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.276890    3.701000   26.167942    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.510877    3.701000   26.165201    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.276987    0.000000   26.164710    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.893811    0.000000   26.164426    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511035    0.000000   26.167836    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.202987    1.850499    8.222384    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.819995    1.850502    8.230614    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.585998    1.850498    8.228354    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.585998    5.551502    8.228354    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.202987    5.551501    8.222384    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.819995    5.551498    8.230614    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:23:46 -5886.846783  -2.20
iter:   2 03:24:51 -5886.428799  -2.88  -2.40
iter:   3 03:25:34 -5886.259564  -4.06  -2.58
iter:   4 03:26:39 -5886.423361c -3.72  -2.78
iter:   5 03:27:41 -5886.206924c -3.97  -2.63
iter:   6 03:28:30 -5886.192700c -4.10  -2.94
iter:   7 03:29:12 -5886.192899c -4.25  -3.14
iter:   8 03:29:58 -5886.190380c -5.21  -3.45
iter:   9 03:30:46 -5886.188453c -5.13  -3.51
iter:  10 03:31:29 -5886.189856c -5.58  -3.63
iter:  11 03:32:18 -5886.189978c -5.67  -3.73
iter:  12 03:33:09 -5886.188854c -5.94  -3.64
iter:  13 03:33:52 -5886.188409c -5.67  -3.81
iter:  14 03:34:39 -5886.187860c -6.36  -4.10c
iter:  15 03:35:28 -5886.187775c -7.14  -4.17c
iter:  16 03:36:09 -5886.187684c -6.87  -4.24c
iter:  17 03:36:55 -5886.188200c -6.55  -4.32c
iter:  18 03:37:42 -5886.188085c -7.10  -4.36c
iter:  19 03:38:25 -5886.187994c -7.49c -4.28c

Converged after 19 iterations.

Dipole moment: (-96.251924, -0.000000, 0.001975) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +624.078665
Potential:     -667.256123
External:        +0.000000
XC:            -5841.484314
Entropy (-ST):   -0.679064
Local:           -1.186690
--------------------------
Free energy:   -5886.527527
Extrapolated:  -5886.187994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.82537    1.84888
  0   437      0.83253    1.83857
  0   438      1.14692    0.65862
  0   439      1.18756    0.49290

  1   436      1.26864    0.25383
  1   437      1.27364    0.24297
  1   438      1.36116    0.10899
  1   439      1.47039    0.03793


Fermi level: 1.07579

No gap

Forces in eV/Ang:
  0 Cu    0.00251    0.00000    0.06722
  1 Cu    0.00049   -0.00001   -0.15015
  2 Cu    0.00021    0.00001   -0.15155
  3 Cu    0.00087    0.00000    0.07017
  4 Cu    0.00032    0.00000    0.00358
  5 Cu    0.00021   -0.00000   -0.08794
  6 Cu   -0.00005   -0.00000   -0.08783
  7 Cu    0.00043    0.00000    0.00358
  8 Cu    0.00013    0.00000    0.00999
  9 Cu    0.00017   -0.00001   -0.03666
 10 Cu    0.00025    0.00001   -0.03663
 11 Cu    0.00021    0.00000    0.00986
 12 Cu    0.00025    0.00000    0.03429
 13 Cu    0.00019   -0.00001   -0.01121
 14 Cu    0.00019    0.00001   -0.01116
 15 Cu    0.00024    0.00000    0.03439
 16 Cu    0.00027    0.00000    0.08685
 17 Cu    0.00012    0.00005   -0.00203
 18 Cu    0.00029   -0.00005   -0.00210
 19 Cu    0.00014    0.00000    0.08681
 20 Cu    0.00021    0.00000    0.14998
 21 Cu    0.00096   -0.00066   -0.07020
 22 Cu   -0.00110    0.00053   -0.07030
 23 Cu    0.00046    0.00000    0.14984
 24 Cu    0.00254    0.00000    0.06722
 25 Cu    0.00049    0.00001   -0.15015
 26 Cu    0.00021   -0.00001   -0.15155
 27 Cu    0.00086    0.00000    0.07016
 28 Cu    0.00032    0.00000    0.00359
 29 Cu    0.00021    0.00000   -0.08794
 30 Cu   -0.00005    0.00000   -0.08783
 31 Cu    0.00042    0.00000    0.00358
 32 Cu    0.00013    0.00000    0.01000
 33 Cu    0.00017    0.00001   -0.03666
 34 Cu    0.00025   -0.00001   -0.03663
 35 Cu    0.00021    0.00000    0.00983
 36 Cu    0.00026    0.00000    0.03429
 37 Cu    0.00019    0.00001   -0.01121
 38 Cu    0.00019   -0.00001   -0.01116
 39 Cu    0.00019    0.00000    0.03439
 40 Cu    0.00000    0.00000    0.08681
 41 Cu    0.00012   -0.00005   -0.00203
 42 Cu    0.00029    0.00005   -0.00210
 43 Cu    0.00024    0.00000    0.08700
 44 Cu    0.00029    0.00000    0.15066
 45 Cu    0.00096    0.00066   -0.07020
 46 Cu   -0.00110   -0.00053   -0.07030
 47 Cu    0.00023    0.00000    0.14971
 48 Cu    0.00009   -0.00000   -0.14965
 49 Cu   -0.00367    0.00000    0.06804
 50 Cu    0.00001    0.00000    0.00359
 51 Cu    0.00029   -0.00000   -0.08776
 52 Cu    0.00030   -0.00000   -0.03670
 53 Cu    0.00032    0.00000    0.00996
 54 Cu    0.00023    0.00000    0.03435
 55 Cu    0.00025    0.00000   -0.01120
 56 Cu    0.00023    0.00001   -0.00200
 57 Cu   -0.00003    0.00000    0.08696
 58 Cu    0.00029    0.00000    0.15063
 59 Cu   -0.00018    0.00012   -0.06944
 60 Cu    0.00009    0.00000   -0.14965
 61 Cu   -0.00369    0.00000    0.06804
 62 Cu    0.00002    0.00000    0.00358
 63 Cu    0.00029    0.00000   -0.08776
 64 Cu    0.00030    0.00000   -0.03670
 65 Cu    0.00032    0.00000    0.00998
 66 Cu    0.00025    0.00000    0.03436
 67 Cu    0.00025   -0.00000   -0.01120
 68 Cu    0.00023   -0.00001   -0.00200
 69 Cu    0.00014    0.00000    0.08681
 70 Cu    0.00044    0.00000    0.15008
 71 Cu   -0.00018   -0.00012   -0.06944
 72 Cl   -0.00341    0.00000   -0.22998
 73 Cl   -0.00050    0.00000   -0.23231
 74 Cl    0.00447    0.00000   -0.23067
 75 Cl   -0.00338    0.00000   -0.23049
 76 Cl    0.00469    0.00000   -0.23030
 77 Cl   -0.00072    0.00000   -0.23216
 78 Cl   -0.00154    0.00002    0.23579
 79 Cl   -0.00503   -0.00001    0.23162
 80 Cl    0.00749   -0.00001    0.23276
 81 Cl    0.00749    0.00001    0.23276
 82 Cl   -0.00154   -0.00002    0.23579
 83 Cl   -0.00503    0.00001    0.23162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895328    0.000000    9.870826    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586405    1.850499   11.267150    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203419    1.850501   11.266619    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.278011    0.000000    9.871940    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277991    0.000000   12.543368    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203408    1.850505   13.907383    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586410    1.850496   13.907419    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895040    0.000000   12.542908    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894890    0.000000   15.208646    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586294    1.850498   16.544065    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203304    1.850502   16.544092    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277893    0.000000   15.208779    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277833    0.000000   17.849119    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203348    1.850510   19.184401    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586337    1.850493   19.184391    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894822    0.000000   17.849004    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894929    0.000000   20.485663    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586298    1.850433   21.849927    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203368    1.850580   21.849948    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277904    0.000000   20.485811    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277832    0.000000   23.126029    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203283    1.850279   24.522022    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585903    1.850682   24.522004    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894768    0.000000   23.125680    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895323    3.701000    9.870827    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586405    5.551501   11.267150    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203419    5.551499   11.266619    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278013    3.701000    9.871931    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277987    3.701000   12.543350    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203408    5.551495   13.907383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586410    5.551504   13.907419    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895050    3.701000   12.542913    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894907    3.701000   15.208652    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586294    5.551502   16.544065    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203304    5.551498   16.544092    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277888    3.701000   15.208749    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277827    3.701000   17.849055    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203348    5.551490   19.184401    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586337    5.551507   19.184391    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894844    3.701000   17.849015    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894908    3.701000   20.485683    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586298    5.551567   21.849927    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203368    5.551420   21.849948    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277911    3.701000   20.485695    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277794    3.701000   23.125844    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203283    5.551721   24.522022    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585903    5.551318   24.522004    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894861    3.701000   23.125710    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820421    1.850500   11.267368    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511111    0.000000    9.871135    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511853    0.000000   12.543020    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820404    1.850499   13.907450    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820308    1.850499   16.544081    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511882    0.000000   15.208667    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511834    0.000000   17.848998    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820346    1.850498   19.184421    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820334    1.850486   21.850059    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511891    0.000000   20.485660    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511845    0.000000   23.125842    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820061    1.850540   24.522331    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820421    5.551500   11.267368    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511115    3.701000    9.871143    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511847    3.701000   12.543036    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820404    5.551501   13.907450    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820308    5.551501   16.544081    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511870    3.701000   15.208693    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511819    3.701000   17.849051    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820346    5.551502   19.184421    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820334    5.551514   21.850059    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511903    3.701000   20.485753    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511789    3.701000   23.125998    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820061    5.551460   24.522331    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.894953    3.701000   26.115110    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.277128    3.701000   26.119056    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.509828    3.701000   26.116381    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.277931    0.000000   26.115862    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.892796    0.000000   26.115691    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511228    0.000000   26.118989    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.203515    1.850505    8.271432    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.821459    1.850501    8.279347    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.584195    1.850494    8.277198    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.584195    5.551506    8.277198    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.203515    5.551495    8.271432    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.821459    5.551499    8.279347    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:39:58 -5911.133308  -1.60
iter:   2 03:40:47 -5926.535073  -1.02  -1.54
iter:   3 03:41:33 -5888.107573  -1.58  -1.53
iter:   4 03:42:29 -5887.981852  -2.80  -2.25
iter:   5 03:43:37 -5886.674070  -3.81  -2.21
iter:   6 03:44:24 -5886.522316  -3.67  -2.59
iter:   7 03:45:14 -5886.359071c -3.45  -2.67
iter:   8 03:45:56 -5886.347344c -4.03  -2.90
iter:   9 03:46:52 -5886.335851c -4.29  -3.07
iter:  10 03:47:36 -5886.334920c -4.98  -3.36
iter:  11 03:48:22 -5886.334438c -5.85  -3.42
iter:  12 03:49:15 -5886.337715c -5.18  -3.45
iter:  13 03:49:58 -5886.334302c -5.28  -3.41
iter:  14 03:50:50 -5886.334017c -6.03  -3.63
iter:  15 03:51:35 -5886.333177c -5.58  -3.73
iter:  16 03:52:22 -5886.333038c -6.14  -3.98
iter:  17 03:53:09 -5886.333031c -6.41  -4.13c
iter:  18 03:53:52 -5886.332993c -6.51  -4.21c
iter:  19 03:54:40 -5886.333083c -6.77  -4.34c
iter:  20 03:55:34 -5886.333005c -6.88  -4.24c
iter:  21 03:56:30 -5886.332999c -7.88c -4.46c

Converged after 21 iterations.

Dipole moment: (-96.255798, -0.000000, -0.000273) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +632.069739
Potential:     -673.547179
External:        +0.000000
XC:            -5843.373588
Entropy (-ST):   -0.670713
Local:           -1.146615
--------------------------
Free energy:   -5886.668356
Extrapolated:  -5886.332999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.89500    1.84474
  0   437      0.90700    1.82666
  0   438      1.21536    0.65098
  0   439      1.25707    0.48252

  1   436      1.34307    0.23720
  1   437      1.34617    0.23079
  1   438      1.42369    0.11336
  1   439      1.54745    0.03426


Fermi level: 1.14249

No gap

Forces in eV/Ang:
  0 Cu    0.00075    0.00000    0.06201
  1 Cu    0.00133    0.00002    0.04068
  2 Cu   -0.00034   -0.00002    0.04052
  3 Cu    0.00013    0.00000    0.06582
  4 Cu    0.00021    0.00000   -0.06634
  5 Cu   -0.00002   -0.00004   -0.03325
  6 Cu    0.00058    0.00004   -0.03307
  7 Cu    0.00019    0.00000   -0.06666
  8 Cu    0.00030    0.00000   -0.04428
  9 Cu    0.00033    0.00003    0.00241
 10 Cu    0.00016   -0.00004    0.00233
 11 Cu    0.00015    0.00000   -0.04402
 12 Cu    0.00013    0.00000    0.00058
 13 Cu    0.00017   -0.00005    0.04495
 14 Cu    0.00022    0.00003    0.04499
 15 Cu    0.00024    0.00000    0.00064
 16 Cu    0.00012    0.00000    0.03271
 17 Cu    0.00040    0.00035    0.06532
 18 Cu    0.00021   -0.00041    0.06531
 19 Cu   -0.00011    0.00000    0.03275
 20 Cu   -0.00068    0.00000   -0.03949
 21 Cu    0.00026   -0.00131   -0.06526
 22 Cu   -0.00023    0.00108   -0.06544
 23 Cu    0.00089    0.00000   -0.03897
 24 Cu    0.00075    0.00000    0.06201
 25 Cu    0.00133   -0.00002    0.04068
 26 Cu   -0.00034    0.00002    0.04052
 27 Cu    0.00013    0.00000    0.06582
 28 Cu    0.00025    0.00000   -0.06633
 29 Cu   -0.00002    0.00004   -0.03325
 30 Cu    0.00058   -0.00004   -0.03307
 31 Cu    0.00008    0.00000   -0.06666
 32 Cu    0.00014    0.00000   -0.04428
 33 Cu    0.00033   -0.00003    0.00241
 34 Cu    0.00016    0.00004    0.00233
 35 Cu    0.00020    0.00000   -0.04401
 36 Cu    0.00018    0.00000    0.00067
 37 Cu    0.00017    0.00005    0.04495
 38 Cu    0.00022   -0.00003    0.04499
 39 Cu    0.00008    0.00000    0.00062
 40 Cu   -0.00004    0.00000    0.03271
 41 Cu    0.00040   -0.00035    0.06532
 42 Cu    0.00021    0.00041    0.06531
 43 Cu   -0.00006    0.00000    0.03279
 44 Cu   -0.00004    0.00000   -0.03850
 45 Cu    0.00026    0.00131   -0.06526
 46 Cu   -0.00023   -0.00108   -0.06544
 47 Cu   -0.00081    0.00000   -0.03914
 48 Cu   -0.00090    0.00000    0.04068
 49 Cu   -0.00111    0.00000    0.06295
 50 Cu    0.00046    0.00000   -0.06653
 51 Cu   -0.00022    0.00001   -0.03300
 52 Cu    0.00012    0.00001    0.00243
 53 Cu    0.00010    0.00000   -0.04419
 54 Cu    0.00024    0.00000    0.00069
 55 Cu    0.00013    0.00001    0.04509
 56 Cu    0.00027    0.00007    0.06540
 57 Cu    0.00021    0.00000    0.03279
 58 Cu   -0.00019    0.00000   -0.03856
 59 Cu   -0.00016    0.00022   -0.06433
 60 Cu   -0.00090   -0.00000    0.04068
 61 Cu   -0.00112    0.00000    0.06295
 62 Cu    0.00052    0.00000   -0.06654
 63 Cu   -0.00022   -0.00001   -0.03300
 64 Cu    0.00012   -0.00001    0.00243
 65 Cu    0.00020    0.00000   -0.04421
 66 Cu    0.00035    0.00000    0.00061
 67 Cu    0.00013   -0.00001    0.04509
 68 Cu    0.00027   -0.00007    0.06540
 69 Cu    0.00032    0.00000    0.03278
 70 Cu    0.00088    0.00000   -0.03940
 71 Cu   -0.00016   -0.00022   -0.06433
 72 Cl   -0.01346    0.00000   -0.08958
 73 Cl   -0.00267    0.00000   -0.09436
 74 Cl    0.01692    0.00000   -0.09062
 75 Cl   -0.01365    0.00000   -0.09002
 76 Cl    0.01694    0.00000   -0.09032
 77 Cl   -0.00247    0.00000   -0.09421
 78 Cl   -0.00670    0.00001    0.09782
 79 Cl   -0.02107   -0.00000    0.08955
 80 Cl    0.02892   -0.00001    0.09164
 81 Cl    0.02892    0.00001    0.09164
 82 Cl   -0.00670   -0.00001    0.09782
 83 Cl   -0.02107    0.00000    0.08955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895518    0.000000    9.881068    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586563    1.850500   11.262260    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203398    1.850500   11.261651    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.278067    0.000000    9.882603    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278035    0.000000   12.535175    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203424    1.850502   13.898583    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586463    1.850498   13.898642    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895090    0.000000   12.534662    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894931    0.000000   15.204011    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586340    1.850500   16.542091    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203343    1.850500   16.542113    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277928    0.000000   15.204160    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277870    0.000000   17.851467    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203382    1.850507   19.189133    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586374    1.850494   19.189129    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894865    0.000000   17.851360    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894956    0.000000   20.494424    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586342    1.850456   21.857977    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203409    1.850554   21.857994    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277909    0.000000   20.494574    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277788    0.000000   23.131003    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203353    1.850153   24.511409    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585828    1.850785   24.511373    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894856    0.000000   23.130685    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895514    3.701000    9.881069    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586563    5.551500   11.262260    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203398    5.551500   11.261651    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278068    3.701000    9.882593    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278034    3.701000   12.535157    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203424    5.551498   13.898583    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586463    5.551502   13.898642    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895092    3.701000   12.534666    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894936    3.701000   15.204017    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586340    5.551500   16.542091    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203343    5.551500   16.542113    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277926    3.701000   15.204129    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277868    3.701000   17.851409    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203382    5.551493   19.189133    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586374    5.551506   19.189129    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894873    3.701000   17.851371    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894913    3.701000   20.494442    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586342    5.551544   21.857977    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203409    5.551446   21.857994    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277924    3.701000   20.494474    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277798    3.701000   23.130927    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203353    5.551847   24.511409    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585828    5.551215   24.511373    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894819    3.701000   23.130697    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820339    1.850500   11.262503    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.510827    0.000000    9.881486    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511892    0.000000   12.534791    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820408    1.850499   13.898684    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820348    1.850500   16.542106    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511918    0.000000   15.204037    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511879    0.000000   17.851357    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820380    1.850499   19.189166    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820374    1.850490   21.858124    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511915    0.000000   20.494436    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511859    0.000000   23.130916    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820039    1.850562   24.511823    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820339    5.551500   11.262503    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510830    3.701000    9.881494    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511891    3.701000   12.534807    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820408    5.551501   13.898684    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820348    5.551500   16.542106    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511914    3.701000   15.204064    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511874    3.701000   17.851403    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820380    5.551501   19.189166    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820374    5.551510   21.858124    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511942    3.701000   20.494517    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511886    3.701000   23.130981    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820039    5.551438   24.511823    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.893871    3.701000   26.089621    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.276932    3.701000   26.092994    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.511234    3.701000   26.090748    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.276832    0.000000   26.090283    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.894213    0.000000   26.090118    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511043    0.000000   26.092959    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.203002    1.850508    8.297829    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.819758    1.850500    8.304746    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.586600    1.850492    8.302860    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.586600    5.551508    8.302860    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.203002    5.551492    8.297829    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.819758    5.551500    8.304746    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:57:39 -5893.429149  -2.11
iter:   2 03:58:25 -5896.194699  -1.66  -1.82
iter:   3 03:59:13 -5886.434807  -2.53  -1.84
iter:   4 04:00:00 -5886.450678  -3.63  -2.86
iter:   5 04:00:54 -5886.379592c -4.33  -2.86
iter:   6 04:01:45 -5886.370633c -4.34  -3.13
iter:   7 04:02:27 -5886.368735c -5.19  -3.39
iter:   8 04:03:19 -5886.367733c -5.35  -3.53
iter:   9 04:04:22 -5886.367294c -5.95  -3.65
iter:  10 04:05:35 -5886.366944c -5.89  -3.77
iter:  11 04:06:37 -5886.367071c -6.19  -3.92
iter:  12 04:07:24 -5886.366977c -6.77  -4.18c
iter:  13 04:08:08 -5886.367027c -6.60  -4.30c
iter:  14 04:08:52 -5886.367147c -6.16  -4.36c
iter:  15 04:09:35 -5886.367049c -7.24  -4.50c
iter:  16 04:10:22 -5886.367049c -7.59c -4.49c

Converged after 16 iterations.

Dipole moment: (-96.284010, -0.000000, 0.001788) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +635.555404
Potential:     -676.011411
External:        +0.000000
XC:            -5844.412179
Entropy (-ST):   -0.673318
Local:           -1.162203
--------------------------
Free energy:   -5886.703707
Extrapolated:  -5886.367049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.92108    1.84669
  0   437      0.93903    1.81926
  0   438      1.24133    0.65750
  0   439      1.28170    0.49293

  1   436      1.37452    0.22896
  1   437      1.38008    0.21793
  1   438      1.45364    0.11072
  1   439      1.57697    0.03357


Fermi level: 1.16994

No gap

Forces in eV/Ang:
  0 Cu   -0.00160    0.00000    0.04815
  1 Cu    0.00025    0.00002    0.06657
  2 Cu   -0.00003   -0.00001    0.06798
  3 Cu   -0.00065    0.00000    0.04745
  4 Cu    0.00018    0.00000   -0.03252
  5 Cu    0.00007   -0.00001   -0.01297
  6 Cu    0.00052    0.00001   -0.01292
  7 Cu    0.00017    0.00000   -0.03299
  8 Cu    0.00035    0.00000   -0.04107
  9 Cu    0.00030    0.00001    0.00442
 10 Cu    0.00018   -0.00002    0.00437
 11 Cu    0.00022    0.00000   -0.04082
 12 Cu    0.00017    0.00000   -0.00815
 13 Cu    0.00022   -0.00001    0.04007
 14 Cu    0.00018    0.00000    0.04006
 15 Cu    0.00022    0.00000   -0.00820
 16 Cu    0.00010    0.00000    0.01282
 17 Cu    0.00028    0.00016    0.03489
 18 Cu    0.00018   -0.00019    0.03491
 19 Cu    0.00004    0.00000    0.01282
 20 Cu   -0.00003    0.00000   -0.06723
 21 Cu   -0.00065    0.00016   -0.04903
 22 Cu    0.00061   -0.00014   -0.04900
 23 Cu   -0.00005    0.00000   -0.06700
 24 Cu   -0.00161    0.00000    0.04815
 25 Cu    0.00025   -0.00002    0.06657
 26 Cu   -0.00003    0.00001    0.06798
 27 Cu   -0.00064    0.00000    0.04745
 28 Cu    0.00019    0.00000   -0.03253
 29 Cu    0.00007    0.00001   -0.01297
 30 Cu    0.00052   -0.00001   -0.01292
 31 Cu    0.00014    0.00000   -0.03299
 32 Cu    0.00030    0.00000   -0.04108
 33 Cu    0.00030   -0.00001    0.00442
 34 Cu    0.00018    0.00002    0.00437
 35 Cu    0.00024    0.00000   -0.04079
 36 Cu    0.00017    0.00000   -0.00808
 37 Cu    0.00022    0.00001    0.04007
 38 Cu    0.00018   -0.00000    0.04006
 39 Cu    0.00019    0.00000   -0.00821
 40 Cu    0.00017    0.00000    0.01281
 41 Cu    0.00028   -0.00016    0.03489
 42 Cu    0.00018    0.00019    0.03491
 43 Cu    0.00002    0.00000    0.01289
 44 Cu   -0.00006    0.00000   -0.06762
 45 Cu   -0.00065   -0.00016   -0.04903
 46 Cu    0.00061    0.00014   -0.04900
 47 Cu    0.00007    0.00000   -0.06693
 48 Cu   -0.00009    0.00000    0.06608
 49 Cu    0.00205    0.00000    0.04798
 50 Cu    0.00027    0.00000   -0.03286
 51 Cu   -0.00008    0.00000   -0.01290
 52 Cu    0.00012    0.00000    0.00446
 53 Cu    0.00004    0.00000   -0.04099
 54 Cu    0.00022    0.00000   -0.00814
 55 Cu    0.00016    0.00000    0.04015
 56 Cu    0.00020    0.00003    0.03501
 57 Cu    0.00028    0.00000    0.01286
 58 Cu    0.00010    0.00000   -0.06766
 59 Cu   -0.00000   -0.00002   -0.04923
 60 Cu   -0.00009   -0.00000    0.06608
 61 Cu    0.00205    0.00000    0.04798
 62 Cu    0.00029    0.00000   -0.03285
 63 Cu   -0.00008   -0.00000   -0.01290
 64 Cu    0.00012   -0.00000    0.00446
 65 Cu    0.00007    0.00000   -0.04102
 66 Cu    0.00024    0.00000   -0.00820
 67 Cu    0.00016   -0.00000    0.04015
 68 Cu    0.00020   -0.00003    0.03501
 69 Cu    0.00023    0.00000    0.01282
 70 Cu    0.00001    0.00000   -0.06735
 71 Cu   -0.00000    0.00002   -0.04923
 72 Cl    0.00080    0.00000   -0.04993
 73 Cl    0.00063    0.00000   -0.05065
 74 Cl   -0.00054    0.00000   -0.04968
 75 Cl    0.00111    0.00000   -0.04978
 76 Cl   -0.00041    0.00000   -0.05010
 77 Cl    0.00022    0.00000   -0.05038
 78 Cl    0.00080    0.00001    0.05061
 79 Cl    0.00195   -0.00000    0.05059
 80 Cl   -0.00150   -0.00001    0.05071
 81 Cl   -0.00150    0.00001    0.05071
 82 Cl    0.00080   -0.00001    0.05061
 83 Cl    0.00195    0.00000    0.05059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895785    0.000000    9.895460    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586786    1.850501   11.255389    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203370    1.850499   11.254669    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.278144    0.000000    9.897588    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278096    0.000000   12.523661    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203447    1.850497   13.886216    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586537    1.850502   13.886308    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895160    0.000000   12.523073    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894988    0.000000   15.197497    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586404    1.850502   16.539317    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203397    1.850497   16.539333    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277976    0.000000   15.197669    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277922    0.000000   17.854766    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203429    1.850504   19.195783    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586427    1.850496   19.195787    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894924    0.000000   17.854672    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894994    0.000000   20.506734    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586403    1.850487   21.869290    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203467    1.850516   21.869300    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277916    0.000000   20.506890    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277726    0.000000   23.137991    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203453    1.849977   24.496494    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585723    1.850930   24.496434    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894980    0.000000   23.137719    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895783    3.701000    9.895462    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586786    5.551499   11.255389    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203370    5.551501   11.254669    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278145    3.701000    9.897576    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278099    3.701000   12.523643    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203447    5.551503   13.886216    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586537    5.551498   13.886308    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895151    3.701000   12.523077    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894977    3.701000   15.197504    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586404    5.551498   16.539317    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203397    5.551503   16.539333    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277979    3.701000   15.197636    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277926    3.701000   17.854717    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203429    5.551496   19.195783    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586427    5.551504   19.195787    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894913    3.701000   17.854681    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894920    3.701000   20.506749    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586403    5.551513   21.869290    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203467    5.551484   21.869300    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277942    3.701000   20.506811    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277803    3.701000   23.138069    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203453    5.552023   24.496494    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585723    5.551070   24.496434    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894761    3.701000   23.137703    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820224    1.850500   11.255666    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.510429    0.000000    9.896032    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511948    0.000000   12.523228    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820413    1.850500   13.886366    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820405    1.850501   16.539331    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511970    0.000000   15.197531    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511942    0.000000   17.854671    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820429    1.850499   19.195834    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820430    1.850497   21.869458    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511949    0.000000   20.506768    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511880    0.000000   23.138047    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820009    1.850594   24.497055    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820224    5.551500   11.255666    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510430    3.701000    9.896041    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511953    3.701000   12.523242    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820413    5.551500   13.886366    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820405    5.551499   16.539331    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511977    3.701000   15.197559    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511950    3.701000   17.854709    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820429    5.551501   19.195834    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820430    5.551503   21.869458    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511997    3.701000   20.506834    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.512021    3.701000   23.137984    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820009    5.551406   24.497055    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.892349    3.701000   26.053803    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.276657    3.701000   26.056369    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.513211    3.701000   26.054727    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.275288    0.000000   26.054338    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.896205    0.000000   26.054182    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.510784    0.000000   26.056379    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.202283    1.850514    8.334923    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.817368    1.850499    8.340438    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.589980    1.850488    8.338922    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.589980    5.551512    8.338922    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.202283    5.551486    8.334923    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.817368    5.551501    8.340438    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:11:29 -5900.065620  -1.80
iter:   2 04:12:12 -5902.100326  -1.41  -1.70
iter:   3 04:12:55 -5886.563830  -2.28  -1.77
iter:   4 04:13:38 -5886.612361  -3.48  -2.62
iter:   5 04:14:21 -5886.401860c -4.14  -2.62
iter:   6 04:15:08 -5886.386694c -4.12  -2.95
iter:   7 04:16:02 -5886.375995c -4.50  -3.04
iter:   8 04:16:46 -5886.381118c -4.99  -3.21
iter:   9 04:17:41 -5886.369903c -4.97  -3.20
iter:  10 04:18:27 -5886.366962c -5.04  -3.49
iter:  11 04:19:15 -5886.368129c -5.95  -3.60
iter:  12 04:20:07 -5886.366850c -5.76  -3.64
iter:  13 04:20:58 -5886.368181c -5.52  -3.75
iter:  14 04:21:48 -5886.367702c -6.94  -4.11c
iter:  15 04:22:32 -5886.367472c -5.98  -4.19c
iter:  16 04:23:20 -5886.367320c -6.53  -4.34c
iter:  17 04:24:06 -5886.367290c -7.09  -4.42c
iter:  18 04:24:50 -5886.367276c -7.31  -4.64c
iter:  19 04:25:47 -5886.367192c -7.95c -4.64c

Converged after 19 iterations.

Dipole moment: (-96.323069, -0.000000, 0.000111) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +643.163179
Potential:     -681.928728
External:        +0.000000
XC:            -5846.109856
Entropy (-ST):   -0.685600
Local:           -1.148986
--------------------------
Free energy:   -5886.709992
Extrapolated:  -5886.367192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.95885    1.84885
  0   437      0.98534    1.80741
  0   438      1.27933    0.66327
  0   439      1.31754    0.50593

  1   436      1.42046    0.21585
  1   437      1.42799    0.20177
  1   438      1.49738    0.10617
  1   439      1.58598    0.04519


Fermi level: 1.20925

No gap

Forces in eV/Ang:
  0 Cu   -0.00472    0.00000    0.02741
  1 Cu   -0.00113    0.00000    0.10611
  2 Cu    0.00038   -0.00000    0.10984
  3 Cu   -0.00161    0.00000    0.02062
  4 Cu    0.00013    0.00000    0.01790
  5 Cu    0.00025    0.00005    0.02074
  6 Cu    0.00046   -0.00004    0.02069
  7 Cu    0.00020    0.00000    0.01704
  8 Cu    0.00037    0.00000   -0.03227
  9 Cu    0.00025   -0.00001    0.01050
 10 Cu    0.00020    0.00002    0.01048
 11 Cu    0.00031    0.00000   -0.03203
 12 Cu    0.00022    0.00000   -0.01387
 13 Cu    0.00028    0.00005    0.03188
 14 Cu    0.00014   -0.00004    0.03180
 15 Cu    0.00016    0.00000   -0.01405
 16 Cu    0.00009    0.00000   -0.02079
 17 Cu    0.00003   -0.00016   -0.01549
 18 Cu    0.00015    0.00018   -0.01541
 19 Cu    0.00031    0.00000   -0.02082
 20 Cu    0.00091    0.00000   -0.10757
 21 Cu   -0.00177    0.00243   -0.02394
 22 Cu    0.00187   -0.00202   -0.02363
 23 Cu   -0.00155    0.00000   -0.10785
 24 Cu   -0.00474    0.00000    0.02741
 25 Cu   -0.00113   -0.00000    0.10611
 26 Cu    0.00038    0.00000    0.10984
 27 Cu   -0.00160    0.00000    0.02062
 28 Cu    0.00010    0.00000    0.01787
 29 Cu    0.00025   -0.00005    0.02074
 30 Cu    0.00046    0.00004    0.02069
 31 Cu    0.00027    0.00000    0.01704
 32 Cu    0.00048    0.00000   -0.03228
 33 Cu    0.00025    0.00001    0.01050
 34 Cu    0.00020   -0.00002    0.01048
 35 Cu    0.00027    0.00000   -0.03199
 36 Cu    0.00016    0.00000   -0.01382
 37 Cu    0.00028   -0.00005    0.03188
 38 Cu    0.00014    0.00004    0.03180
 39 Cu    0.00035    0.00000   -0.01406
 40 Cu    0.00051    0.00000   -0.02082
 41 Cu    0.00003    0.00016   -0.01549
 42 Cu    0.00015   -0.00018   -0.01541
 43 Cu    0.00016    0.00000   -0.02070
 44 Cu   -0.00020    0.00000   -0.11013
 45 Cu   -0.00177   -0.00243   -0.02394
 46 Cu    0.00187    0.00202   -0.02363
 47 Cu    0.00154    0.00000   -0.10740
 48 Cu    0.00094    0.00000    0.10486
 49 Cu    0.00649    0.00000    0.02569
 50 Cu   -0.00015    0.00000    0.01723
 51 Cu    0.00016   -0.00001    0.02068
 52 Cu    0.00013   -0.00001    0.01057
 53 Cu    0.00000    0.00000   -0.03220
 54 Cu    0.00020    0.00000   -0.01397
 55 Cu    0.00019   -0.00001    0.03186
 56 Cu    0.00006   -0.00003   -0.01524
 57 Cu    0.00042    0.00000   -0.02075
 58 Cu    0.00069    0.00000   -0.11013
 59 Cu    0.00031   -0.00041   -0.02565
 60 Cu    0.00094   -0.00000    0.10486
 61 Cu    0.00651    0.00000    0.02569
 62 Cu   -0.00019    0.00000    0.01725
 63 Cu    0.00016    0.00001    0.02068
 64 Cu    0.00013    0.00001    0.01057
 65 Cu   -0.00007    0.00000   -0.03224
 66 Cu    0.00008    0.00000   -0.01401
 67 Cu    0.00019    0.00001    0.03186
 68 Cu    0.00006    0.00003   -0.01524
 69 Cu    0.00014    0.00000   -0.02087
 70 Cu   -0.00130    0.00000   -0.10802
 71 Cu    0.00031    0.00041   -0.02565
 72 Cl    0.02148    0.00000    0.01734
 73 Cl    0.00541    0.00000    0.02159
 74 Cl   -0.02579    0.00000    0.01886
 75 Cl    0.02241    0.00000    0.01789
 76 Cl   -0.02548    0.00000    0.01793
 77 Cl    0.00421    0.00000    0.02197
 78 Cl    0.01189    0.00002   -0.02238
 79 Cl    0.03511   -0.00000   -0.01274
 80 Cl   -0.04552   -0.00001   -0.01496
 81 Cl   -0.04552    0.00001   -0.01496
 82 Cl    0.01189   -0.00002   -0.02238
 83 Cl    0.03511    0.00000   -0.01274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895347    0.000000    9.894517    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586673    1.850502   11.267771    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203398    1.850498   11.267381    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277995    0.000000    9.896049    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278094    0.000000   12.525923    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203459    1.850501   13.890662    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586572    1.850499   13.890746    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895160    0.000000   12.525278    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895011    0.000000   15.195222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586417    1.850501   16.541195    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203402    1.850498   16.541209    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277991    0.000000   15.195416    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277929    0.000000   17.852567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203444    1.850508   19.198010    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586430    1.850494   19.198007    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894928    0.000000   17.852456    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894993    0.000000   20.502282    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586401    1.850477   21.867241    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203468    1.850529   21.867259    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277935    0.000000   20.502436    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277794    0.000000   23.125496    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203288    1.850181   24.497767    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585900    1.850761   24.497733    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894850    0.000000   23.125206    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895342    3.701000    9.894519    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586673    5.551498   11.267771    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203398    5.551502   11.267381    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277997    3.701000    9.896038    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278095    3.701000   12.525903    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203459    5.551499   13.890662    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586572    5.551501   13.890746    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895157    3.701000   12.525282    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895008    3.701000   15.195228    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586417    5.551499   16.541195    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203402    5.551502   16.541209    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277992    3.701000   15.195387    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277927    3.701000   17.852523    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203444    5.551492   19.198010    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586430    5.551506   19.198007    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894932    3.701000   17.852464    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894958    3.701000   20.502296    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586401    5.551523   21.867241    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203468    5.551471   21.867259    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277948    3.701000   20.502361    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277784    3.701000   23.125356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203288    5.551819   24.497767    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585900    5.551239   24.497733    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894873    3.701000   23.125230    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820303    1.850500   11.267937    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511040    0.000000    9.894936    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511936    0.000000   12.525445    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820417    1.850500   13.890801    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820403    1.850500   16.541216    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511958    0.000000   15.195262    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511948    0.000000   17.852463    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820434    1.850499   19.198059    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820427    1.850495   21.867425    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511979    0.000000   20.502314    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511921    0.000000   23.125335    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820039    1.850559   24.498177    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820303    5.551500   11.267937    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511043    3.701000    9.894945    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511938    3.701000   12.525461    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820417    5.551500   13.890801    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820403    5.551500   16.541216    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511960    3.701000   15.195286    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511946    3.701000   17.852498    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820434    5.551501   19.198059    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820427    5.551505   21.867425    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512003    3.701000   20.502376    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511907    3.701000   23.125451    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820039    5.551441   24.498177    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.894062    3.701000   26.062170    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.277081    3.701000   26.065154    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.511134    3.701000   26.063242    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.277076    0.000000   26.062773    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.894149    0.000000   26.062607    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511113    0.000000   26.065186    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.203220    1.850514    8.326048    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.820173    1.850499    8.332472    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.586314    1.850488    8.330738    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.586314    5.551512    8.330738    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.203220    5.551486    8.326048    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.820173    5.551501    8.332472    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:27:09 -5888.001465  -2.66
iter:   2 04:27:58 -5888.363529  -2.25  -2.09
iter:   3 04:28:48 -5886.434495  -2.97  -2.11
iter:   4 04:29:47 -5886.429689  -4.32  -2.96
iter:   5 04:30:31 -5886.406514c -4.82  -2.98
iter:   6 04:31:23 -5886.392123c -4.22  -3.10
iter:   7 04:32:04 -5886.389635c -5.07  -3.47
iter:   8 04:32:56 -5886.386305c -5.35  -3.59
iter:   9 04:33:44 -5886.385788c -5.68  -3.76
iter:  10 04:34:53 -5886.386852c -6.05  -3.94
iter:  11 04:35:57 -5886.386516c -6.08  -3.82
iter:  12 04:36:41 -5886.386372c -6.83  -4.07c
iter:  13 04:37:28 -5886.386137c -6.26  -4.15c
iter:  14 04:38:17 -5886.385856c -6.55  -4.38c
iter:  15 04:39:04 -5886.385864c -7.89c -4.48c

Converged after 15 iterations.

Dipole moment: (-96.291474, 0.000000, 0.001148) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +640.659831
Potential:     -679.859932
External:        +0.000000
XC:            -5845.658064
Entropy (-ST):   -0.678743
Local:           -1.188328
--------------------------
Free energy:   -5886.725236
Extrapolated:  -5886.385864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.93946    1.85234
  0   437      0.96564    1.81230
  0   438      1.26302    0.66083
  0   439      1.30015    0.50789

  1   436      1.40292    0.21715
  1   437      1.40778    0.20792
  1   438      1.48144    0.10524
  1   439      1.59708    0.03435


Fermi level: 1.19239

No gap

Forces in eV/Ang:
  0 Cu   -0.00035    0.00000    0.02892
  1 Cu   -0.00036   -0.00000    0.04900
  2 Cu    0.00014    0.00000    0.04890
  3 Cu   -0.00014    0.00000    0.03025
  4 Cu    0.00004    0.00000    0.02612
  5 Cu    0.00023    0.00000    0.01994
  6 Cu    0.00022   -0.00000    0.01977
  7 Cu   -0.00008    0.00000    0.02651
  8 Cu    0.00029    0.00000   -0.01356
  9 Cu    0.00022   -0.00000    0.00029
 10 Cu    0.00020    0.00000    0.00019
 11 Cu    0.00027    0.00000   -0.01341
 12 Cu    0.00019    0.00000   -0.00484
 13 Cu    0.00025   -0.00001    0.01240
 14 Cu    0.00020    0.00001    0.01239
 15 Cu    0.00022    0.00000   -0.00491
 16 Cu    0.00014    0.00000   -0.01892
 17 Cu    0.00014    0.00002   -0.02376
 18 Cu    0.00003   -0.00003   -0.02377
 19 Cu    0.00025    0.00000   -0.01892
 20 Cu    0.00010    0.00000   -0.04973
 21 Cu   -0.00009   -0.00014   -0.02896
 22 Cu    0.00025    0.00012   -0.02905
 23 Cu    0.00007    0.00000   -0.04969
 24 Cu   -0.00034    0.00000    0.02892
 25 Cu   -0.00036    0.00000    0.04900
 26 Cu    0.00014   -0.00000    0.04890
 27 Cu   -0.00015    0.00000    0.03025
 28 Cu    0.00003    0.00000    0.02614
 29 Cu    0.00023   -0.00000    0.01994
 30 Cu    0.00022    0.00000    0.01977
 31 Cu   -0.00006    0.00000    0.02650
 32 Cu    0.00031    0.00000   -0.01356
 33 Cu    0.00022    0.00000    0.00029
 34 Cu    0.00020   -0.00000    0.00019
 35 Cu    0.00026    0.00000   -0.01339
 36 Cu    0.00019    0.00000   -0.00479
 37 Cu    0.00025    0.00001    0.01240
 38 Cu    0.00020   -0.00001    0.01239
 39 Cu    0.00021    0.00000   -0.00492
 40 Cu    0.00031    0.00000   -0.01890
 41 Cu    0.00014   -0.00002   -0.02376
 42 Cu    0.00003    0.00003   -0.02377
 43 Cu    0.00019    0.00000   -0.01906
 44 Cu    0.00014    0.00000   -0.04963
 45 Cu   -0.00009    0.00014   -0.02896
 46 Cu    0.00025   -0.00012   -0.02905
 47 Cu   -0.00006    0.00000   -0.04970
 48 Cu    0.00030   -0.00000    0.04903
 49 Cu    0.00050    0.00000    0.02923
 50 Cu    0.00031    0.00000    0.02642
 51 Cu    0.00023   -0.00000    0.01970
 52 Cu    0.00017   -0.00000    0.00034
 53 Cu    0.00018    0.00000   -0.01351
 54 Cu    0.00018    0.00000   -0.00484
 55 Cu    0.00023    0.00000    0.01244
 56 Cu    0.00011    0.00000   -0.02386
 57 Cu    0.00025    0.00000   -0.01905
 58 Cu   -0.00015    0.00000   -0.04962
 59 Cu    0.00004    0.00003   -0.02868
 60 Cu    0.00030    0.00000    0.04903
 61 Cu    0.00050    0.00000    0.02924
 62 Cu    0.00030    0.00000    0.02640
 63 Cu    0.00023    0.00000    0.01970
 64 Cu    0.00017    0.00000    0.00034
 65 Cu    0.00016    0.00000   -0.01353
 66 Cu    0.00018    0.00000   -0.00487
 67 Cu    0.00023   -0.00000    0.01244
 68 Cu    0.00011   -0.00000   -0.02386
 69 Cu    0.00014    0.00000   -0.01893
 70 Cu   -0.00007    0.00000   -0.04971
 71 Cu    0.00004   -0.00003   -0.02868
 72 Cl   -0.00127    0.00000    0.01364
 73 Cl   -0.00014    0.00000    0.01176
 74 Cl    0.00253    0.00000    0.01303
 75 Cl   -0.00143    0.00000    0.01315
 76 Cl    0.00251    0.00000    0.01338
 77 Cl    0.00009    0.00000    0.01190
 78 Cl   -0.00059    0.00001   -0.01049
 79 Cl   -0.00245   -0.00000   -0.01399
 80 Cl    0.00460   -0.00000   -0.01301
 81 Cl    0.00460    0.00000   -0.01301
 82 Cl   -0.00059   -0.00001   -0.01049
 83 Cl   -0.00245    0.00000   -0.01399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.893594    0.000000    9.890745    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586222    1.850505   11.317300    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203509    1.850496   11.318229    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277397    0.000000    9.889894    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278087    0.000000   12.534972    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203508    1.850515   13.908446    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586712    1.850489   13.908497    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895161    0.000000   12.534099    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895104    0.000000   15.186121    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586467    1.850499   16.548706    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203423    1.850502   16.548710    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278054    0.000000   15.186403    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277955    0.000000   17.843774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203501    1.850523   19.206917    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586443    1.850482   19.206885    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894944    0.000000   17.843593    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894992    0.000000   20.484474    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586393    1.850434   21.859044    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203472    1.850578   21.859095    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278010    0.000000   20.484619    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278067    0.000000   23.075515    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202629    1.850995   24.502856    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586606    1.850087   24.502926    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894330    0.000000   23.075157    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.893579    3.701000    9.890747    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586222    5.551495   11.317300    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203509    5.551504   11.318229    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277402    3.701000    9.889887    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278080    3.701000   12.534944    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203508    5.551485   13.908446    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586712    5.551511   13.908497    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895179    3.701000   12.534104    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895134    3.701000   15.186122    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586467    5.551501   16.548706    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203423    5.551498   16.548710    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278044    3.701000   15.186391    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277934    3.701000   17.843748    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203501    5.551477   19.206917    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586443    5.551518   19.206885    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895007    3.701000   17.843598    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895108    3.701000   20.484481    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586393    5.551566   21.859044    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203472    5.551422   21.859095    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277969    3.701000   20.484560    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277710    3.701000   23.074505    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202629    5.551005   24.502856    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586606    5.551913   24.502926    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895319    3.701000   23.075334    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820622    1.850502   11.317022    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.513484    0.000000    9.890555    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511887    0.000000   12.534313    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820431    1.850498   13.908540    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820395    1.850499   16.548756    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511910    0.000000   15.186186    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511971    0.000000   17.843631    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820455    1.850497   19.206957    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820412    1.850487   21.859291    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512103    0.000000   20.484502    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.512087    0.000000   23.074488    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820158    1.850419   24.502667    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820622    5.551498   11.317022    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.513495    3.701000    9.890561    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511876    3.701000   12.534337    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820431    5.551502   13.908540    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820395    5.551501   16.548756    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511889    3.701000   15.186195    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511929    3.701000   17.843654    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820455    5.551503   19.206957    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820412    5.551513   21.859291    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512027    3.701000   20.484547    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511450    3.701000   23.075321    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820158    5.551581   24.502667    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.900916    3.701000   26.095641    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.278778    3.701000   26.100293    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.502825    3.701000   26.097301    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.284229    0.000000   26.096514    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.885929    0.000000   26.096307    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.512429    0.000000   26.100413    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.206972    1.850515    8.290549    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.831393    1.850498    8.300608    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.571649    1.850487    8.298005    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.571649    5.551513    8.298005    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.206972    5.551485    8.290549    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.831393    5.551502    8.300608    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:40:17 -5914.077227  -1.40
iter:   2 04:41:02 -5904.727660  -1.18  -1.59
iter:   3 04:41:48 -5886.899020  -2.12  -1.69
iter:   4 04:42:41 -5886.799134  -3.14  -2.42
iter:   5 04:43:27 -5886.560888c -3.46  -2.48
iter:   6 04:44:16 -5886.364009c -3.33  -2.59
iter:   7 04:45:03 -5886.347424c -3.91  -2.88
iter:   8 04:45:50 -5886.323571c -4.12  -3.06
iter:   9 04:46:41 -5886.323621c -4.86  -3.30
iter:  10 04:47:29 -5886.324194c -5.12  -3.37
iter:  11 04:48:12 -5886.322151c -5.39  -3.58
iter:  12 04:48:59 -5886.322338c -5.97  -3.73
iter:  13 04:49:50 -5886.321745c -5.98  -3.76
iter:  14 04:50:45 -5886.321009c -5.49  -3.78
iter:  15 04:51:48 -5886.321038c -6.54  -4.02c
iter:  16 04:52:47 -5886.320923c -6.30  -4.11c
iter:  17 04:53:32 -5886.320902c -6.75  -4.21c
iter:  18 04:54:21 -5886.320828c -6.88  -4.38c
iter:  19 04:55:04 -5886.320879c -7.82c -4.45c

Converged after 19 iterations.

Dipole moment: (-96.147672, -0.000000, -0.004668) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +637.076483
Potential:     -677.417869
External:        +0.000000
XC:            -5844.475846
Entropy (-ST):   -0.667580
Local:           -1.169857
--------------------------
Free energy:   -5886.654669
Extrapolated:  -5886.320879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.88396    1.83806
  0   437      0.88880    1.83071
  0   438      1.20054    0.64754
  0   439      1.23399    0.51042

  1   436      1.32698    0.23820
  1   437      1.33623    0.21947
  1   438      1.42180    0.09955
  1   439      1.53377    0.03362


Fermi level: 1.12689

No gap

Forces in eV/Ang:
  0 Cu    0.01649    0.00000    0.04207
  1 Cu    0.00276   -0.00003   -0.17281
  2 Cu   -0.00038    0.00003   -0.18638
  3 Cu    0.00541    0.00000    0.06867
  4 Cu   -0.00041    0.00000    0.04220
  5 Cu    0.00024   -0.00015    0.00639
  6 Cu   -0.00078    0.00012    0.00533
  7 Cu   -0.00160    0.00000    0.04688
  8 Cu   -0.00016    0.00000    0.08017
  9 Cu    0.00007    0.00005   -0.02505
 10 Cu    0.00024   -0.00006   -0.02530
 11 Cu    0.00006    0.00000    0.07976
 12 Cu    0.00014    0.00000    0.03146
 13 Cu    0.00006   -0.00029   -0.07908
 14 Cu    0.00051    0.00022   -0.07875
 15 Cu    0.00047    0.00000    0.03202
 16 Cu    0.00056    0.00000   -0.00345
 17 Cu    0.00072    0.00092   -0.04862
 18 Cu   -0.00057   -0.00109   -0.04902
 19 Cu    0.00003    0.00000   -0.00316
 20 Cu   -0.00250    0.00000    0.17713
 21 Cu    0.00641   -0.00843   -0.05462
 22 Cu   -0.00592    0.00704   -0.05593
 23 Cu    0.00626    0.00000    0.17854
 24 Cu    0.01659    0.00000    0.04207
 25 Cu    0.00276    0.00003   -0.17281
 26 Cu   -0.00038   -0.00003   -0.18638
 27 Cu    0.00538    0.00000    0.06865
 28 Cu   -0.00034    0.00000    0.04240
 29 Cu    0.00024    0.00015    0.00639
 30 Cu   -0.00078   -0.00012    0.00533
 31 Cu   -0.00178    0.00000    0.04685
 32 Cu   -0.00049    0.00000    0.08018
 33 Cu    0.00007   -0.00005   -0.02505
 34 Cu    0.00024    0.00006   -0.02530
 35 Cu    0.00017    0.00000    0.07973
 36 Cu    0.00038    0.00000    0.03151
 37 Cu    0.00006    0.00029   -0.07908
 38 Cu    0.00051   -0.00022   -0.07875
 39 Cu   -0.00023    0.00000    0.03201
 40 Cu   -0.00063    0.00000   -0.00315
 41 Cu    0.00072   -0.00092   -0.04862
 42 Cu   -0.00057    0.00109   -0.04902
 43 Cu    0.00046    0.00000   -0.00469
 44 Cu    0.00173    0.00000    0.18695
 45 Cu    0.00641    0.00843   -0.05462
 46 Cu   -0.00592   -0.00704   -0.05593
 47 Cu   -0.00549    0.00000    0.17685
 48 Cu   -0.00166   -0.00001   -0.16838
 49 Cu   -0.02246    0.00000    0.04834
 50 Cu    0.00272    0.00000    0.04585
 51 Cu    0.00064    0.00002    0.00490
 52 Cu    0.00038    0.00002   -0.02518
 53 Cu    0.00106    0.00000    0.08014
 54 Cu    0.00006    0.00000    0.03198
 55 Cu    0.00037    0.00004   -0.07877
 56 Cu    0.00033    0.00019   -0.04996
 57 Cu   -0.00048    0.00000   -0.00442
 58 Cu   -0.00275    0.00000    0.18701
 59 Cu   -0.00101    0.00139   -0.04815
 60 Cu   -0.00166    0.00001   -0.16838
 61 Cu   -0.02253    0.00000    0.04836
 62 Cu    0.00282    0.00000    0.04569
 63 Cu    0.00064   -0.00002    0.00490
 64 Cu    0.00038   -0.00002   -0.02518
 65 Cu    0.00128    0.00000    0.08018
 66 Cu    0.00052    0.00000    0.03191
 67 Cu    0.00037   -0.00004   -0.07877
 68 Cu    0.00033   -0.00019   -0.04996
 69 Cu    0.00028    0.00000   -0.00313
 70 Cu    0.00476    0.00000    0.17886
 71 Cu   -0.00101   -0.00139   -0.04815
 72 Cl   -0.08559    0.00000   -0.10077
 73 Cl   -0.02162    0.00000   -0.12508
 74 Cl    0.10816    0.00000   -0.10786
 75 Cl   -0.09159    0.00000   -0.10373
 76 Cl    0.10576    0.00000   -0.10426
 77 Cl   -0.01317    0.00000   -0.12569
 78 Cl   -0.04573   -0.00002    0.13470
 79 Cl   -0.14805    0.00000    0.08580
 80 Cl    0.19515    0.00002    0.09737
 81 Cl    0.19515   -0.00002    0.09737
 82 Cl   -0.04573    0.00002    0.13470
 83 Cl   -0.14805   -0.00000    0.08580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895043    0.000000    9.893863    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586595    1.850502   11.276362    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203417    1.850498   11.276201    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277891    0.000000    9.894981    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278093    0.000000   12.527493    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203468    1.850503   13.893747    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586596    1.850497   13.893825    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895160    0.000000   12.526808    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895027    0.000000   15.193644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586425    1.850501   16.542498    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203406    1.850499   16.542510    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278002    0.000000   15.193853    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277933    0.000000   17.851042    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203454    1.850510   19.199555    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586432    1.850492   19.199547    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894931    0.000000   17.850919    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894993    0.000000   20.499193    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586400    1.850469   21.865819    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203469    1.850537   21.865843    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277948    0.000000   20.499346    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277842    0.000000   23.116827    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203174    1.850322   24.498649    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586022    1.850644   24.498633    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894760    0.000000   23.116526    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895036    3.701000    9.893865    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586595    5.551498   11.276362    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203417    5.551502   11.276201    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277894    3.701000    9.894972    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278093    3.701000   12.527471    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203468    5.551497   13.893747    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586596    5.551503   13.893825    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895161    3.701000   12.526812    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895030    3.701000   15.193648    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586425    5.551499   16.542498    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203406    5.551501   16.542510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278001    3.701000   15.193827    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277928    3.701000   17.851001    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203454    5.551490   19.199555    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586432    5.551508   19.199547    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894945    3.701000   17.850927    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894984    3.701000   20.499206    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586400    5.551531   21.865819    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203469    5.551463   21.865843    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277951    3.701000   20.499273    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277772    3.701000   23.116536    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203174    5.551678   24.498649    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586022    5.551356   24.498633    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894950    3.701000   23.116575    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820359    1.850500   11.276450    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511464    0.000000    9.894176    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511927    0.000000   12.526983    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820419    1.850499   13.893877    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820401    1.850500   16.542524    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511949    0.000000   15.193688    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511952    0.000000   17.850931    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820438    1.850498   19.199602    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820424    1.850493   21.866014    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512001    0.000000   20.499225    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511950    0.000000   23.116516    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820059    1.850534   24.498956    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820359    5.551500   11.276450    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511468    3.701000    9.894184    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511927    3.701000   12.527001    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820419    5.551501   13.893877    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820401    5.551500   16.542524    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511947    3.701000   15.193709    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511943    3.701000   17.850964    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820438    5.551502   19.199602    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820424    5.551507   21.866014    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512007    3.701000   20.499284    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511827    3.701000   23.116756    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820059    5.551466   24.498956    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.895251    3.701000   26.067976    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.277376    3.701000   26.071249    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.509692    3.701000   26.069149    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.278317    0.000000   26.068625    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.892724    0.000000   26.068452    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511341    0.000000   26.071296    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.203871    1.850514    8.319891    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.822119    1.850498    8.326945    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.583770    1.850488    8.325061    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.583770    5.551512    8.325061    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.203871    5.551486    8.319891    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.822119    5.551502    8.326945    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:56:22 -5907.892922  -1.61
iter:   2 04:57:05 -5925.426826  -1.06  -1.57
iter:   3 04:57:58 -5890.875237  -1.58  -1.54
iter:   4 04:58:43 -5887.762876  -2.66  -1.98
iter:   5 04:59:30 -5886.743422  -3.66  -2.24
iter:   6 05:00:13 -5886.512728  -3.75  -2.49
iter:   7 05:01:01 -5886.455925c -3.62  -2.67
iter:   8 05:01:49 -5886.450739c -3.91  -2.84
iter:   9 05:02:41 -5886.403718c -3.90  -2.83
iter:  10 05:03:27 -5886.400670c -4.87  -3.13
iter:  11 05:04:10 -5886.393524c -4.96  -3.21
iter:  12 05:05:02 -5886.391709c -4.70  -3.33
iter:  13 05:06:11 -5886.391443c -5.84  -3.57
iter:  14 05:07:04 -5886.391472c -5.94  -3.63
iter:  15 05:07:53 -5886.390818c -5.37  -3.75
iter:  16 05:08:40 -5886.390882c -6.08  -3.88
iter:  17 05:09:23 -5886.391347c -5.82  -3.97
iter:  18 05:10:17 -5886.390648c -6.39  -3.93
iter:  19 05:11:05 -5886.390602c -7.04  -4.22c
iter:  20 05:12:04 -5886.390558c -6.80  -4.40c
iter:  21 05:12:52 -5886.390599c -7.96c -4.51c

Converged after 21 iterations.

Dipole moment: (-96.265071, -0.000000, -0.001396) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +641.154702
Potential:     -680.579890
External:        +0.000000
XC:            -5845.499497
Entropy (-ST):   -0.674966
Local:           -1.128430
--------------------------
Free energy:   -5886.728082
Extrapolated:  -5886.390599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.92957    1.85176
  0   437      0.95309    1.81606
  0   438      1.25327    0.65832
  0   439      1.28985    0.50785

  1   436      1.39228    0.21778
  1   437      1.39462    0.21329
  1   438      1.47195    0.10443
  1   439      1.59097    0.03296


Fermi level: 1.18207

No gap

Forces in eV/Ang:
  0 Cu    0.00249    0.00000    0.03728
  1 Cu    0.00024   -0.00001    0.01263
  2 Cu   -0.00002    0.00001    0.01032
  3 Cu    0.00081    0.00000    0.04055
  4 Cu   -0.00006    0.00000    0.02622
  5 Cu    0.00024   -0.00002    0.01307
  6 Cu   -0.00002    0.00001    0.01282
  7 Cu   -0.00044    0.00000    0.02729
  8 Cu    0.00019    0.00000    0.00758
  9 Cu    0.00020    0.00001   -0.00499
 10 Cu    0.00021   -0.00001   -0.00510
 11 Cu    0.00023    0.00000    0.00752
 12 Cu    0.00019    0.00000    0.00406
 13 Cu    0.00021   -0.00005   -0.00707
 14 Cu    0.00027    0.00004   -0.00699
 15 Cu    0.00026    0.00000    0.00409
 16 Cu    0.00023    0.00000   -0.01125
 17 Cu    0.00028    0.00022   -0.02624
 18 Cu   -0.00011   -0.00026   -0.02632
 19 Cu    0.00022    0.00000   -0.01118
 20 Cu   -0.00044    0.00000   -0.01141
 21 Cu    0.00100   -0.00141   -0.03927
 22 Cu   -0.00077    0.00117   -0.03945
 23 Cu    0.00121    0.00000   -0.01111
 24 Cu    0.00251    0.00000    0.03729
 25 Cu    0.00024    0.00001    0.01263
 26 Cu   -0.00002   -0.00001    0.01032
 27 Cu    0.00080    0.00000    0.04055
 28 Cu   -0.00006    0.00000    0.02626
 29 Cu    0.00024    0.00002    0.01307
 30 Cu   -0.00002   -0.00001    0.01282
 31 Cu   -0.00044    0.00000    0.02728
 32 Cu    0.00015    0.00000    0.00758
 33 Cu    0.00020   -0.00001   -0.00499
 34 Cu    0.00021    0.00001   -0.00510
 35 Cu    0.00024    0.00000    0.00754
 36 Cu    0.00022    0.00000    0.00409
 37 Cu    0.00021    0.00005   -0.00707
 38 Cu    0.00027   -0.00004   -0.00699
 39 Cu    0.00016    0.00000    0.00408
 40 Cu    0.00010    0.00000   -0.01119
 41 Cu    0.00028   -0.00022   -0.02624
 42 Cu   -0.00011    0.00026   -0.02632
 43 Cu    0.00026    0.00000   -0.01154
 44 Cu    0.00041    0.00000   -0.00969
 45 Cu    0.00100    0.00141   -0.03927
 46 Cu   -0.00077   -0.00117   -0.03945
 47 Cu   -0.00113    0.00000   -0.01140
 48 Cu   -0.00014   -0.00000    0.01338
 49 Cu   -0.00335    0.00000    0.03808
 50 Cu    0.00086    0.00000    0.02704
 51 Cu    0.00034    0.00000    0.01273
 52 Cu    0.00020    0.00000   -0.00497
 53 Cu    0.00037    0.00000    0.00759
 54 Cu    0.00015    0.00000    0.00414
 55 Cu    0.00025    0.00001   -0.00699
 56 Cu    0.00016    0.00005   -0.02653
 57 Cu    0.00008    0.00000   -0.01149
 58 Cu   -0.00067    0.00000   -0.00967
 59 Cu   -0.00013    0.00024   -0.03850
 60 Cu   -0.00014    0.00000    0.01338
 61 Cu   -0.00337    0.00000    0.03808
 62 Cu    0.00086    0.00000    0.02701
 63 Cu    0.00034   -0.00000    0.01273
 64 Cu    0.00020   -0.00000   -0.00497
 65 Cu    0.00039    0.00000    0.00758
 66 Cu    0.00022    0.00000    0.00410
 67 Cu    0.00025   -0.00001   -0.00699
 68 Cu    0.00016   -0.00005   -0.02653
 69 Cu    0.00016    0.00000   -0.01119
 70 Cu    0.00082    0.00000   -0.01109
 71 Cu   -0.00013   -0.00024   -0.03850
 72 Cl   -0.01468    0.00000   -0.03427
 73 Cl   -0.00425    0.00000   -0.03864
 74 Cl    0.01999    0.00000   -0.03505
 75 Cl   -0.01645    0.00000   -0.03447
 76 Cl    0.01914    0.00000   -0.03499
 77 Cl   -0.00157    0.00000   -0.03851
 78 Cl   -0.00853    0.00001    0.04302
 79 Cl   -0.02692   -0.00000    0.03582
 80 Cl    0.03697   -0.00001    0.03767
 81 Cl    0.03697    0.00001    0.03767
 82 Cl   -0.00853   -0.00001    0.04302
 83 Cl   -0.02692    0.00000    0.03582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895108    0.000000    9.902581    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586613    1.850502   11.280495    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203428    1.850498   11.280276    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277907    0.000000    9.903806    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278108    0.000000   12.528452    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203507    1.850503   13.892847    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586632    1.850498   13.892909    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895148    0.000000   12.527804    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895075    0.000000   15.191435    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586470    1.850501   16.541772    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203447    1.850498   16.541772    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278049    0.000000   15.191654    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277973    0.000000   17.851626    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203497    1.850508   19.201817    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586476    1.850494   19.201814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894976    0.000000   17.851501    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895027    0.000000   20.500239    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586440    1.850489   21.864940    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203480    1.850513   21.864958    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277984    0.000000   20.500397    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277833    0.000000   23.112759    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203204    1.850271   24.489793    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586015    1.850686   24.489769    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894822    0.000000   23.112481    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895103    3.701000    9.902583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586613    5.551498   11.280495    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203428    5.551502   11.280276    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277909    3.701000    9.903797    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278108    3.701000   12.528433    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203507    5.551497   13.892847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586632    5.551502   13.892909    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895148    3.701000   12.527808    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895076    3.701000   15.191439    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586470    5.551499   16.541772    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203447    5.551502   16.541772    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278048    3.701000   15.191631    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277969    3.701000   17.851593    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203497    5.551492   19.201817    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586476    5.551506   19.201814    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894985    3.701000   17.851507    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895019    3.701000   20.500255    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586440    5.551511   21.864940    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203480    5.551487   21.864958    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277987    3.701000   20.500304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277800    3.701000   23.112537    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203204    5.551729   24.489793    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586015    5.551314   24.489769    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894911    3.701000   23.112520    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820366    1.850500   11.280601    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511372    0.000000    9.902920    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512009    0.000000   12.527973    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820460    1.850500   13.892956    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820439    1.850500   16.541803    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511995    0.000000   15.191486    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511989    0.000000   17.851521    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820481    1.850499   19.201874    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820454    1.850497   21.865125    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512035    0.000000   20.500257    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511929    0.000000   23.112516    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820055    1.850543   24.490121    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820366    5.551500   11.280601    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511376    3.701000    9.902928    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512009    3.701000   12.527988    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820460    5.551500   13.892956    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820439    5.551500   16.541803    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511994    3.701000   15.191504    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511983    3.701000   17.851547    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820481    5.551501   19.201874    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820454    5.551503   21.865125    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512041    3.701000   20.500333    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511869    3.701000   23.112699    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820055    5.551457   24.490121    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.894622    3.701000   26.057772    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.277191    3.701000   26.060673    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.510696    3.701000   26.058902    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.277567    0.000000   26.058401    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.893670    0.000000   26.058185    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511345    0.000000   26.060761    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.203513    1.850517    8.330941    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.820848    1.850498    8.337492    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.585671    1.850486    8.335751    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.585671    5.551514    8.335751    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.203513    5.551483    8.330941    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.820848    5.551502    8.337492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:14:04 -5886.526857  -3.25
iter:   2 05:14:48 -5886.436423  -3.74  -2.78
iter:   3 05:15:35 -5886.425821c -4.38  -3.04
iter:   4 05:16:26 -5886.408900c -4.66  -3.06
iter:   5 05:17:20 -5886.399036c -4.83  -3.19
iter:   6 05:18:08 -5886.396887c -5.18  -3.43
iter:   7 05:18:56 -5886.395369c -5.56  -3.71
iter:   8 05:19:41 -5886.395406c -6.48  -3.97
iter:   9 05:20:31 -5886.395909c -6.22  -4.07c
iter:  10 05:21:15 -5886.395755c -7.13  -4.28c
iter:  11 05:22:03 -5886.395728c -6.84  -4.37c
iter:  12 05:23:03 -5886.395656c -6.36  -4.42c
iter:  13 05:24:14 -5886.395664c -7.08  -4.70c
iter:  14 05:25:11 -5886.395610c -8.36c -4.74c

Converged after 14 iterations.

Dipole moment: (-96.282732, -0.000000, -0.001304) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +641.997303
Potential:     -680.994982
External:        +0.000000
XC:            -5845.911109
Entropy (-ST):   -0.676566
Local:           -1.148540
--------------------------
Free energy:   -5886.733893
Extrapolated:  -5886.395610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.93370    1.84980
  0   437      0.95553    1.81652
  0   438      1.25554    0.66029
  0   439      1.29155    0.51172

  1   436      1.39655    0.21479
  1   437      1.39681    0.21430
  1   438      1.47618    0.10294
  1   439      1.59591    0.03225


Fermi level: 1.18479

No gap

Forces in eV/Ang:
  0 Cu    0.00138    0.00000    0.01957
  1 Cu   -0.00018   -0.00000    0.00781
  2 Cu    0.00010    0.00000    0.00651
  3 Cu    0.00047    0.00000    0.02097
  4 Cu    0.00006    0.00000    0.04073
  5 Cu    0.00025   -0.00001    0.02321
  6 Cu    0.00000    0.00001    0.02311
  7 Cu   -0.00002    0.00000    0.04139
  8 Cu    0.00017    0.00000    0.01531
  9 Cu    0.00018    0.00000    0.00010
 10 Cu    0.00022   -0.00001    0.00011
 11 Cu    0.00022    0.00000    0.01526
 12 Cu    0.00021    0.00000   -0.00048
 13 Cu    0.00020   -0.00002   -0.01622
 14 Cu    0.00028    0.00002   -0.01618
 15 Cu    0.00023    0.00000   -0.00047
 16 Cu    0.00019    0.00000   -0.02341
 17 Cu    0.00014    0.00004   -0.04062
 18 Cu    0.00005   -0.00004   -0.04066
 19 Cu    0.00023    0.00000   -0.02334
 20 Cu   -0.00005    0.00000   -0.00716
 21 Cu    0.00060   -0.00064   -0.01858
 22 Cu   -0.00036    0.00053   -0.01868
 23 Cu    0.00053    0.00000   -0.00706
 24 Cu    0.00139    0.00000    0.01957
 25 Cu   -0.00018    0.00000    0.00781
 26 Cu    0.00010   -0.00000    0.00651
 27 Cu    0.00046    0.00000    0.02097
 28 Cu    0.00007    0.00000    0.04076
 29 Cu    0.00025    0.00001    0.02321
 30 Cu    0.00000   -0.00001    0.02311
 31 Cu   -0.00003    0.00000    0.04138
 32 Cu    0.00015    0.00000    0.01530
 33 Cu    0.00018   -0.00000    0.00010
 34 Cu    0.00022    0.00001    0.00011
 35 Cu    0.00023    0.00000    0.01527
 36 Cu    0.00022    0.00000   -0.00050
 37 Cu    0.00020    0.00002   -0.01622
 38 Cu    0.00028   -0.00002   -0.01618
 39 Cu    0.00018    0.00000   -0.00046
 40 Cu    0.00017    0.00000   -0.02337
 41 Cu    0.00014   -0.00004   -0.04062
 42 Cu    0.00005    0.00004   -0.04066
 43 Cu    0.00024    0.00000   -0.02353
 44 Cu    0.00030    0.00000   -0.00627
 45 Cu    0.00060    0.00064   -0.01858
 46 Cu   -0.00036   -0.00053   -0.01868
 47 Cu   -0.00044    0.00000   -0.00722
 48 Cu    0.00019   -0.00000    0.00825
 49 Cu   -0.00178    0.00000    0.01990
 50 Cu    0.00030    0.00000    0.04123
 51 Cu    0.00033    0.00000    0.02307
 52 Cu    0.00023    0.00000    0.00009
 53 Cu    0.00037    0.00000    0.01531
 54 Cu    0.00018    0.00000   -0.00049
 55 Cu    0.00024    0.00000   -0.01618
 56 Cu    0.00011    0.00001   -0.04081
 57 Cu    0.00013    0.00000   -0.02351
 58 Cu   -0.00033    0.00000   -0.00627
 59 Cu    0.00000    0.00011   -0.01829
 60 Cu    0.00019    0.00000    0.00825
 61 Cu   -0.00179    0.00000    0.01990
 62 Cu    0.00031    0.00000    0.04121
 63 Cu    0.00033   -0.00000    0.02307
 64 Cu    0.00023   -0.00000    0.00009
 65 Cu    0.00038    0.00000    0.01530
 66 Cu    0.00021    0.00000   -0.00047
 67 Cu    0.00024   -0.00000   -0.01618
 68 Cu    0.00011   -0.00001   -0.04081
 69 Cu    0.00014    0.00000   -0.02335
 70 Cu    0.00030    0.00000   -0.00702
 71 Cu    0.00000   -0.00011   -0.01829
 72 Cl   -0.00612    0.00000   -0.01505
 73 Cl   -0.00075    0.00000   -0.01759
 74 Cl    0.00795    0.00000   -0.01554
 75 Cl   -0.00586    0.00000   -0.01529
 76 Cl    0.00816    0.00000   -0.01545
 77 Cl   -0.00118    0.00000   -0.01744
 78 Cl   -0.00269    0.00000    0.01450
 79 Cl   -0.00888   -0.00000    0.01022
 80 Cl    0.01309   -0.00000    0.01135
 81 Cl    0.01309    0.00000    0.01135
 82 Cl   -0.00269   -0.00000    0.01450
 83 Cl   -0.00888    0.00000    0.01022

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895275    0.000000    9.915335    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586569    1.850501   11.288862    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203462    1.850498   11.288469    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277956    0.000000    9.916730    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278134    0.000000   12.537391    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203589    1.850501   13.896872    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586678    1.850499   13.896899    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895135    0.000000   12.536868    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895156    0.000000   15.191388    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586546    1.850502   16.541512    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203522    1.850497   16.541503    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278134    0.000000   15.191615    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278046    0.000000   17.851583    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203577    1.850503   19.201736    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586563    1.850497   19.201742    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895058    0.000000   17.851454    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895093    0.000000   20.496305    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586501    1.850511   21.856173    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203500    1.850486   21.856182    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278063    0.000000   20.496478    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277837    0.000000   23.104531    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203285    1.850173   24.477162    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585996    1.850767   24.477122    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894929    0.000000   23.104286    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895272    3.701000    9.915337    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586569    5.551499   11.288862    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203462    5.551502   11.288469    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277958    3.701000    9.916721    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278133    3.701000   12.537378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203589    5.551499   13.896872    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586678    5.551501   13.896899    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895136    3.701000   12.536870    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895155    3.701000   15.191391    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586546    5.551498   16.541512    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203522    5.551503   16.541503    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278134    3.701000   15.191599    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278046    3.701000   17.851556    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203577    5.551497   19.201736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586563    5.551503   19.201742    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895059    3.701000   17.851459    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895092    3.701000   20.496330    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586501    5.551489   21.856173    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203500    5.551514   21.856182    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278064    3.701000   20.496338    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277870    3.701000   23.104458    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203285    5.551827   24.477162    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585996    5.551233   24.477122    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894837    3.701000   23.104300    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820426    1.850500   11.289025    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511160    0.000000    9.915712    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512131    0.000000   12.537008    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820555    1.850500   13.896935    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820512    1.850501   16.541548    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512097    0.000000   15.191447    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.512056    0.000000   17.851481    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820564    1.850499   19.201808    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820501    1.850502   21.856322    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512098    0.000000   20.496294    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511868    0.000000   23.104436    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820058    1.850560   24.477518    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820426    5.551500   11.289025    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511163    3.701000    9.915719    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512131    3.701000   12.537017    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820555    5.551500   13.896935    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820512    5.551499   16.541548    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512098    3.701000   15.191460    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512055    3.701000   17.851502    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820564    5.551501   19.201808    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820501    5.551498   21.856322    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512099    3.701000   20.496409    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511924    3.701000   23.104494    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820058    5.551440   24.477518    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.893508    3.701000   26.049307    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.277024    3.701000   26.051554    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.512357    3.701000   26.050355    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.276414    0.000000   26.049895    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.895322    0.000000   26.049610    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511243    0.000000   26.051711    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.203008    1.850520    8.339958    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.819007    1.850497    8.345584    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.588555    1.850484    8.344105    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.588555    5.551516    8.344105    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.203008    5.551480    8.339958    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.819007    5.551503    8.345584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:26:22 -5887.311814  -2.72
iter:   2 05:27:17 -5887.146414  -2.54  -2.23
iter:   3 05:28:05 -5886.430544  -3.41  -2.37
iter:   4 05:28:47 -5886.424717  -4.86  -2.96
iter:   5 05:29:36 -5886.432747c -3.92  -3.03
iter:   6 05:30:18 -5886.407744c -4.73  -3.12
iter:   7 05:31:05 -5886.406573c -5.95  -3.59
iter:   8 05:31:53 -5886.404389c -5.26  -3.62
iter:   9 05:32:54 -5886.404669c -5.36  -3.74
iter:  10 05:33:58 -5886.404852c -6.42  -3.99
iter:  11 05:35:04 -5886.405092c -6.49  -4.05c
iter:  12 05:36:14 -5886.405033c -6.95  -4.06c
iter:  13 05:37:25 -5886.404610c -6.87  -4.15c
iter:  14 05:38:32 -5886.404446c -6.41  -4.24c
iter:  15 05:39:28 -5886.404109c -6.18  -4.40c
iter:  16 05:40:12 -5886.404179c -7.71c -4.47c

Converged after 16 iterations.

Dipole moment: (-96.305838, -0.000000, -0.000350) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +643.415452
Potential:     -682.071952
External:        +0.000000
XC:            -5846.264751
Entropy (-ST):   -0.676844
Local:           -1.144507
--------------------------
Free energy:   -5886.742601
Extrapolated:  -5886.404179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.92893    1.84872
  0   437      0.94600    1.82305
  0   438      1.25000    0.66026
  0   439      1.28637    0.51031

  1   436      1.38561    0.22536
  1   437      1.39127    0.21428
  1   438      1.47108    0.10250
  1   439      1.59459    0.03093


Fermi level: 1.17924

No gap

Forces in eV/Ang:
  0 Cu   -0.00108    0.00000    0.00037
  1 Cu    0.00006    0.00001    0.00431
  2 Cu    0.00010   -0.00001    0.00546
  3 Cu   -0.00035    0.00000   -0.00255
  4 Cu    0.00029    0.00000    0.02595
  5 Cu    0.00017    0.00000    0.02493
  6 Cu    0.00010   -0.00000    0.02523
  7 Cu    0.00061    0.00000    0.02545
  8 Cu    0.00013    0.00000    0.03297
  9 Cu    0.00017   -0.00001    0.00670
 10 Cu    0.00021    0.00001    0.00681
 11 Cu    0.00018    0.00000    0.03286
 12 Cu    0.00022    0.00000   -0.00763
 13 Cu    0.00017    0.00003   -0.03480
 14 Cu    0.00022   -0.00003   -0.03483
 15 Cu    0.00015    0.00000   -0.00768
 16 Cu    0.00014    0.00000   -0.02700
 17 Cu   -0.00002   -0.00016   -0.02625
 18 Cu    0.00031    0.00020   -0.02619
 19 Cu    0.00016    0.00000   -0.02704
 20 Cu    0.00037    0.00000   -0.00391
 21 Cu   -0.00033    0.00095    0.00278
 22 Cu    0.00043   -0.00079    0.00288
 23 Cu   -0.00057    0.00000   -0.00413
 24 Cu   -0.00109    0.00000    0.00037
 25 Cu    0.00006   -0.00001    0.00431
 26 Cu    0.00010    0.00001    0.00546
 27 Cu   -0.00035    0.00000   -0.00255
 28 Cu    0.00029    0.00000    0.02594
 29 Cu    0.00017   -0.00000    0.02493
 30 Cu    0.00010    0.00000    0.02523
 31 Cu    0.00061    0.00000    0.02545
 32 Cu    0.00015    0.00000    0.03297
 33 Cu    0.00017    0.00001    0.00670
 34 Cu    0.00021   -0.00001    0.00681
 35 Cu    0.00017    0.00000    0.03285
 36 Cu    0.00020    0.00000   -0.00773
 37 Cu    0.00017   -0.00003   -0.03480
 38 Cu    0.00022    0.00003   -0.03483
 39 Cu    0.00021    0.00000   -0.00766
 40 Cu    0.00015    0.00000   -0.02706
 41 Cu   -0.00002    0.00016   -0.02625
 42 Cu    0.00031   -0.00020   -0.02619
 43 Cu    0.00015    0.00000   -0.02672
 44 Cu   -0.00014    0.00000   -0.00484
 45 Cu   -0.00033   -0.00095    0.00278
 46 Cu    0.00043    0.00079    0.00288
 47 Cu    0.00082    0.00000   -0.00397
 48 Cu    0.00011    0.00000    0.00394
 49 Cu    0.00152    0.00000   -0.00039
 50 Cu   -0.00047    0.00000    0.02556
 51 Cu    0.00018   -0.00000    0.02535
 52 Cu    0.00024   -0.00000    0.00666
 53 Cu    0.00027    0.00000    0.03292
 54 Cu    0.00023    0.00000   -0.00775
 55 Cu    0.00019   -0.00001   -0.03487
 56 Cu    0.00009   -0.00003   -0.02611
 57 Cu    0.00013    0.00000   -0.02677
 58 Cu    0.00056    0.00000   -0.00487
 59 Cu    0.00018   -0.00016    0.00203
 60 Cu    0.00011   -0.00000    0.00394
 61 Cu    0.00152    0.00000   -0.00040
 62 Cu   -0.00047    0.00000    0.02557
 63 Cu    0.00018    0.00000    0.02535
 64 Cu    0.00024    0.00000    0.00666
 65 Cu    0.00026    0.00000    0.03293
 66 Cu    0.00019    0.00000   -0.00767
 67 Cu    0.00019    0.00001   -0.03487
 68 Cu    0.00009    0.00003   -0.02611
 69 Cu    0.00012    0.00000   -0.02704
 70 Cu   -0.00033    0.00000   -0.00410
 71 Cu    0.00018    0.00016    0.00203
 72 Cl    0.00971    0.00000   -0.00268
 73 Cl    0.00323    0.00000   -0.00143
 74 Cl   -0.01170    0.00000   -0.00223
 75 Cl    0.01072    0.00000   -0.00266
 76 Cl   -0.01108    0.00000   -0.00249
 77 Cl    0.00167    0.00000   -0.00120
 78 Cl    0.00630    0.00000    0.00124
 79 Cl    0.01724    0.00000    0.00428
 80 Cl   -0.02171   -0.00000    0.00361
 81 Cl   -0.02171    0.00000    0.00361
 82 Cl    0.00630   -0.00000    0.00124
 83 Cl    0.01724   -0.00000    0.00428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895256    0.000000    9.925849    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586552    1.850502   11.298267    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203501    1.850497   11.297887    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277945    0.000000    9.926950    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278190    0.000000   12.548612    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203681    1.850500   13.904698    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586728    1.850500   13.904736    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895193    0.000000   12.548135    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895243    0.000000   15.196378    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586632    1.850502   16.542436    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203614    1.850497   16.542429    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278230    0.000000   15.196593    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278137    0.000000   17.850179    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203666    1.850503   19.196429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586666    1.850497   19.196440    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895147    0.000000   17.850040    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895168    0.000000   20.488349    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586553    1.850513   21.845056    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203553    1.850484   21.845064    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278152    0.000000   20.488527    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277883    0.000000   23.095328    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203305    1.850223   24.467121    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586045    1.850725   24.467081    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894950    0.000000   23.095084    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895254    3.701000    9.925850    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586552    5.551498   11.298267    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203501    5.551503   11.297887    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277946    3.701000    9.926943    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278189    3.701000   12.548605    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203681    5.551500   13.904698    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586728    5.551500   13.904736    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895195    3.701000   12.548137    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895242    3.701000   15.196379    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586632    5.551498   16.542436    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203614    5.551503   16.542429    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278230    3.701000   15.196582    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278136    3.701000   17.850145    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203666    5.551497   19.196429    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586666    5.551503   19.196440    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895150    3.701000   17.850046    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895174    3.701000   20.488374    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586553    5.551487   21.845056    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203553    5.551516   21.845064    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278151    3.701000   20.488390    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277909    3.701000   23.095255    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203305    5.551777   24.467121    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586045    5.551275   24.467081    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894875    3.701000   23.095100    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820481    1.850500   11.298425    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511205    0.000000    9.926142    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512186    0.000000   12.548264    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820662    1.850500   13.904775    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820605    1.850501   16.542473    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512219    0.000000   15.196436    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.512143    0.000000   17.850065    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820659    1.850499   19.196504    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820554    1.850503   21.845190    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512168    0.000000   20.488343    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511889    0.000000   23.095231    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820086    1.850551   24.467389    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820481    5.551500   11.298425    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511207    3.701000    9.926149    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512185    3.701000   12.548270    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820662    5.551500   13.904775    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820605    5.551499   16.542473    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512219    3.701000   15.196446    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512141    3.701000   17.850093    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820659    5.551501   19.196504    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820554    5.551497   21.845190    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512164    3.701000   20.488455    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511933    3.701000   23.095286    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820086    5.551449   24.467389    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.893823    3.701000   26.043692    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.277229    3.701000   26.045567    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.512341    3.701000   26.044750    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.276734    0.000000   26.044265    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.895332    0.000000   26.043926    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511441    0.000000   26.045816    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.203342    1.850522    8.346289    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.819457    1.850496    8.351612    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.588492    1.850482    8.350247    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.588492    5.551518    8.350247    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.203342    5.551478    8.346289    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.819457    5.551504    8.351612    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:41:22 -5889.930309  -2.39
iter:   2 05:42:19 -5891.544215  -1.92  -1.96
iter:   3 05:43:08 -5886.453751  -2.73  -1.90
iter:   4 05:43:52 -5886.450920  -4.20  -2.91
iter:   5 05:44:40 -5886.504319c -4.20  -3.00
iter:   6 05:45:27 -5886.417994c -4.13  -2.84
iter:   7 05:46:32 -5886.416998c -5.05  -3.44
iter:   8 05:47:20 -5886.413987c -5.34  -3.50
iter:   9 05:48:07 -5886.414035c -5.21  -3.60
iter:  10 05:48:50 -5886.414494c -5.66  -3.73
iter:  11 05:49:38 -5886.414251c -5.73  -3.93
iter:  12 05:50:20 -5886.413717c -6.34  -3.93
iter:  13 05:51:08 -5886.413429c -6.59  -4.05c
iter:  14 05:51:56 -5886.413199c -6.40  -4.11c
iter:  15 05:52:45 -5886.413030c -6.28  -4.24c
iter:  16 05:53:34 -5886.413114c -6.26  -4.31c
iter:  17 05:54:17 -5886.413067c -7.86c -4.52c

Converged after 17 iterations.

Dipole moment: (-96.305651, -0.000000, -0.001841) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +644.451554
Potential:     -682.902043
External:        +0.000000
XC:            -5846.489751
Entropy (-ST):   -0.676466
Local:           -1.134594
--------------------------
Free energy:   -5886.751300
Extrapolated:  -5886.413067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.92311    1.84641
  0   437      0.93224    1.83296
  0   438      1.24290    0.65870
  0   439      1.27946    0.50823

  1   436      1.36947    0.24331
  1   437      1.38475    0.21250
  1   438      1.46496    0.10121
  1   439      1.59045    0.02994


Fermi level: 1.17179

No gap

Forces in eV/Ang:
  0 Cu   -0.00103    0.00000   -0.00472
  1 Cu    0.00035    0.00000    0.00203
  2 Cu    0.00011   -0.00000    0.00316
  3 Cu   -0.00037    0.00000   -0.00620
  4 Cu    0.00028    0.00000    0.00417
  5 Cu    0.00008    0.00000    0.01724
  6 Cu    0.00029   -0.00000    0.01746
  7 Cu    0.00058    0.00000    0.00395
  8 Cu    0.00016    0.00000    0.03008
  9 Cu    0.00017   -0.00001    0.01147
 10 Cu    0.00021    0.00002    0.01150
 11 Cu    0.00014    0.00000    0.03010
 12 Cu    0.00021    0.00000   -0.00766
 13 Cu    0.00013    0.00002   -0.02863
 14 Cu    0.00010   -0.00002   -0.02868
 15 Cu    0.00015    0.00000   -0.00766
 16 Cu    0.00012    0.00000   -0.01667
 17 Cu    0.00001   -0.00016   -0.00509
 18 Cu    0.00031    0.00020   -0.00504
 19 Cu    0.00007    0.00000   -0.01676
 20 Cu    0.00037    0.00000   -0.00159
 21 Cu   -0.00034    0.00082    0.00510
 22 Cu    0.00031   -0.00068    0.00514
 23 Cu   -0.00041    0.00000   -0.00165
 24 Cu   -0.00103    0.00000   -0.00472
 25 Cu    0.00035   -0.00000    0.00203
 26 Cu    0.00011    0.00000    0.00316
 27 Cu   -0.00037    0.00000   -0.00620
 28 Cu    0.00029    0.00000    0.00416
 29 Cu    0.00008   -0.00000    0.01724
 30 Cu    0.00029    0.00000    0.01746
 31 Cu    0.00058    0.00000    0.00395
 32 Cu    0.00017    0.00000    0.03008
 33 Cu    0.00017    0.00001    0.01147
 34 Cu    0.00021   -0.00002    0.01150
 35 Cu    0.00013    0.00000    0.03007
 36 Cu    0.00020    0.00000   -0.00770
 37 Cu    0.00013   -0.00002   -0.02863
 38 Cu    0.00010    0.00002   -0.02868
 39 Cu    0.00018    0.00000   -0.00765
 40 Cu    0.00013    0.00000   -0.01673
 41 Cu    0.00001    0.00016   -0.00509
 42 Cu    0.00031   -0.00020   -0.00504
 43 Cu    0.00006    0.00000   -0.01642
 44 Cu   -0.00009    0.00000   -0.00231
 45 Cu   -0.00034   -0.00082    0.00510
 46 Cu    0.00031    0.00068    0.00514
 47 Cu    0.00085    0.00000   -0.00154
 48 Cu    0.00004    0.00000    0.00166
 49 Cu    0.00120    0.00000   -0.00508
 50 Cu   -0.00041    0.00000    0.00398
 51 Cu   -0.00000   -0.00000    0.01755
 52 Cu    0.00025   -0.00000    0.01145
 53 Cu    0.00006    0.00000    0.03005
 54 Cu    0.00025    0.00000   -0.00769
 55 Cu    0.00012   -0.00000   -0.02870
 56 Cu    0.00010   -0.00004   -0.00502
 57 Cu    0.00016    0.00000   -0.01646
 58 Cu    0.00067    0.00000   -0.00233
 59 Cu    0.00009   -0.00014    0.00470
 60 Cu    0.00004   -0.00000    0.00166
 61 Cu    0.00120    0.00000   -0.00509
 62 Cu   -0.00041    0.00000    0.00399
 63 Cu   -0.00000    0.00000    0.01755
 64 Cu    0.00025    0.00000    0.01145
 65 Cu    0.00004    0.00000    0.03007
 66 Cu    0.00023    0.00000   -0.00765
 67 Cu    0.00012    0.00000   -0.02870
 68 Cu    0.00010    0.00004   -0.00502
 69 Cu    0.00015    0.00000   -0.01674
 70 Cu   -0.00014    0.00000   -0.00172
 71 Cu    0.00009    0.00014    0.00470
 72 Cl    0.00804    0.00000   -0.02076
 73 Cl    0.00280    0.00000   -0.01982
 74 Cl   -0.00939    0.00000   -0.02060
 75 Cl    0.00897    0.00000   -0.02092
 76 Cl   -0.00886    0.00000   -0.02058
 77 Cl    0.00142    0.00000   -0.01967
 78 Cl    0.00523    0.00000    0.01580
 79 Cl    0.01468   -0.00000    0.01776
 80 Cl   -0.01774    0.00000    0.01738
 81 Cl   -0.01774   -0.00000    0.01738
 82 Cl    0.00523   -0.00000    0.01580
 83 Cl    0.01468    0.00000    0.01776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895229    0.000000    9.941084    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586526    1.850503   11.311897    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203557    1.850495   11.311535    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277929    0.000000    9.941761    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278272    0.000000   12.564875    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203814    1.850499   13.916039    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586800    1.850501   13.916092    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895277    0.000000   12.564465    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895370    0.000000   15.203608    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586758    1.850502   16.543774    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203747    1.850497   16.543771    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278370    0.000000   15.203806    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278268    0.000000   17.848146    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203796    1.850504   19.188739    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586816    1.850497   19.188755    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895276    0.000000   17.847990    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895277    0.000000   20.476819    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586628    1.850514   21.828945    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203629    1.850482   21.828953    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278281    0.000000   20.477005    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277949    0.000000   23.081991    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203333    1.850296   24.452570    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586114    1.850666   24.452530    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894982    0.000000   23.081750    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895229    3.701000    9.941085    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586526    5.551497   11.311897    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203557    5.551505   11.311535    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277929    3.701000    9.941756    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278271    3.701000   12.564874    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203814    5.551501   13.916039    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586800    5.551499   13.916092    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895279    3.701000   12.564465    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895370    3.701000   15.203608    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586758    5.551498   16.543774    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203747    5.551503   16.543771    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278370    3.701000   15.203803    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278266    3.701000   17.848101    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203796    5.551496   19.188739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586816    5.551503   19.188755    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895281    3.701000   17.847998    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895292    3.701000   20.476844    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586628    5.551486   21.828945    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203629    5.551518   21.828953    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278276    3.701000   20.476872    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277966    3.701000   23.081920    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203333    5.551704   24.452570    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586114    5.551334   24.452530    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894931    3.701000   23.081767    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820562    1.850500   11.312049    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511269    0.000000    9.941258    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512266    0.000000   12.564577    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820816    1.850500   13.916138    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820740    1.850501   16.543814    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512396    0.000000   15.203667    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.512269    0.000000   17.848013    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820798    1.850499   19.188817    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820630    1.850503   21.829059    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512268    0.000000   20.476820    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511920    0.000000   23.081890    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820125    1.850538   24.452711    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820562    5.551500   11.312049    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511270    3.701000    9.941262    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512265    3.701000   12.564578    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820816    5.551500   13.916138    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820740    5.551499   16.543814    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512396    3.701000   15.203671    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512265    3.701000   17.848050    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820798    5.551501   19.188817    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820630    5.551497   21.829059    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512258    3.701000   20.476929    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511947    3.701000   23.081943    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820125    5.551462   24.452711    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.894279    3.701000   26.035554    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.277525    3.701000   26.036891    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.512318    3.701000   26.036627    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.277197    0.000000   26.036106    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.895346    0.000000   26.035689    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511730    0.000000   26.037273    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.203826    1.850526    8.355466    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.820109    1.850496    8.360349    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.588401    1.850479    8.359148    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.588401    5.551521    8.359148    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.203826    5.551474    8.355466    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.820109    5.551504    8.360349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:55:30 -5894.639036  -2.05
iter:   2 05:56:17 -5896.393019  -1.61  -1.82
iter:   3 05:57:06 -5886.656703  -2.44  -1.79
iter:   4 05:57:49 -5886.599887  -3.60  -2.62
iter:   5 05:58:38 -5886.473207c -4.19  -2.67
iter:   6 05:59:34 -5886.435748c -3.78  -2.89
iter:   7 06:00:31 -5886.426548c -4.40  -3.19
iter:   8 06:01:25 -5886.420915c -4.78  -3.38
iter:   9 06:02:13 -5886.420610c -5.23  -3.48
iter:  10 06:03:27 -5886.420675c -5.69  -3.70
iter:  11 06:04:36 -5886.420467c -6.47  -3.88
iter:  12 06:05:45 -5886.419964c -6.04  -3.93
iter:  13 06:06:30 -5886.419673c -6.03  -4.03c
iter:  14 06:07:19 -5886.419433c -6.35  -4.14c
iter:  15 06:08:02 -5886.419451c -7.21  -4.18c
iter:  16 06:08:50 -5886.419438c -7.92c -4.32c

Converged after 16 iterations.

Dipole moment: (-96.304261, -0.000000, -0.001421) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +645.450125
Potential:     -683.626211
External:        +0.000000
XC:            -5846.779702
Entropy (-ST):   -0.676569
Local:           -1.125366
--------------------------
Free energy:   -5886.757723
Extrapolated:  -5886.419438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.91302    1.84576
  0   437      0.91498    1.84295
  0   438      1.23290    0.65627
  0   439      1.26967    0.50535

  1   436      1.34675    0.27055
  1   437      1.37552    0.21000
  1   438      1.45634    0.09937
  1   439      1.58509    0.02845


Fermi level: 1.16124

No gap

Forces in eV/Ang:
  0 Cu   -0.00109    0.00000   -0.01677
  1 Cu    0.00070    0.00000   -0.00385
  2 Cu    0.00013    0.00000   -0.00275
  3 Cu   -0.00050    0.00000   -0.01697
  4 Cu    0.00017    0.00000   -0.02255
  5 Cu    0.00001    0.00001    0.00571
  6 Cu    0.00056   -0.00001    0.00576
  7 Cu    0.00038    0.00000   -0.02247
  8 Cu    0.00018    0.00000    0.02638
  9 Cu    0.00019   -0.00002    0.01656
 10 Cu    0.00021    0.00003    0.01647
 11 Cu    0.00007    0.00000    0.02652
 12 Cu    0.00020    0.00000   -0.01291
 13 Cu    0.00008    0.00001   -0.02591
 14 Cu   -0.00009   -0.00001   -0.02600
 15 Cu    0.00015    0.00000   -0.01284
 16 Cu    0.00015    0.00000   -0.00706
 17 Cu   -0.00002   -0.00013    0.02001
 18 Cu    0.00019    0.00016    0.02004
 19 Cu   -0.00002    0.00000   -0.00725
 20 Cu    0.00035    0.00000    0.00254
 21 Cu   -0.00047    0.00060    0.01667
 22 Cu    0.00006   -0.00050    0.01664
 23 Cu   -0.00013    0.00000    0.00266
 24 Cu   -0.00109    0.00000   -0.01677
 25 Cu    0.00070   -0.00000   -0.00385
 26 Cu    0.00013   -0.00000   -0.00275
 27 Cu   -0.00050    0.00000   -0.01696
 28 Cu    0.00017    0.00000   -0.02257
 29 Cu    0.00001   -0.00001    0.00571
 30 Cu    0.00056    0.00001    0.00576
 31 Cu    0.00038    0.00000   -0.02247
 32 Cu    0.00020    0.00000    0.02639
 33 Cu    0.00019    0.00002    0.01656
 34 Cu    0.00021   -0.00003    0.01647
 35 Cu    0.00006    0.00000    0.02645
 36 Cu    0.00020    0.00000   -0.01287
 37 Cu    0.00008   -0.00001   -0.02591
 38 Cu   -0.00009    0.00001   -0.02600
 39 Cu    0.00015    0.00000   -0.01285
 40 Cu    0.00011    0.00000   -0.00713
 41 Cu   -0.00002    0.00013    0.02001
 42 Cu    0.00019   -0.00016    0.02004
 43 Cu   -0.00001    0.00000   -0.00686
 44 Cu    0.00001    0.00000    0.00205
 45 Cu   -0.00047   -0.00060    0.01667
 46 Cu    0.00006    0.00050    0.01664
 47 Cu    0.00079    0.00000    0.00273
 48 Cu   -0.00004    0.00000   -0.00419
 49 Cu    0.00071    0.00000   -0.01678
 50 Cu   -0.00033    0.00000   -0.02251
 51 Cu   -0.00020   -0.00000    0.00579
 52 Cu    0.00025   -0.00001    0.01657
 53 Cu   -0.00026    0.00000    0.02636
 54 Cu    0.00027    0.00000   -0.01282
 55 Cu    0.00001   -0.00000   -0.02599
 56 Cu    0.00004   -0.00003    0.01999
 57 Cu    0.00022    0.00000   -0.00690
 58 Cu    0.00075    0.00000    0.00206
 59 Cu   -0.00013   -0.00010    0.01658
 60 Cu   -0.00004   -0.00000   -0.00419
 61 Cu    0.00071    0.00000   -0.01678
 62 Cu   -0.00034    0.00000   -0.02249
 63 Cu   -0.00020    0.00000    0.00579
 64 Cu    0.00025    0.00001    0.01657
 65 Cu   -0.00028    0.00000    0.02641
 66 Cu    0.00028    0.00000   -0.01285
 67 Cu    0.00001    0.00000   -0.02599
 68 Cu    0.00004    0.00003    0.01999
 69 Cu    0.00025    0.00000   -0.00723
 70 Cu    0.00017    0.00000    0.00248
 71 Cu   -0.00013    0.00010    0.01658
 72 Cl    0.00559    0.00000   -0.03109
 73 Cl    0.00210    0.00000   -0.03048
 74 Cl   -0.00605    0.00000   -0.03116
 75 Cl    0.00640    0.00000   -0.03136
 76 Cl   -0.00581    0.00000   -0.03096
 77 Cl    0.00115    0.00000   -0.03040
 78 Cl    0.00359   -0.00001    0.02814
 79 Cl    0.01083    0.00001    0.02907
 80 Cl   -0.01191    0.00001    0.02898
 81 Cl   -0.01191   -0.00001    0.02898
 82 Cl    0.00359    0.00001    0.02814
 83 Cl    0.01083   -0.00001    0.02907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895116    0.000000    9.941006    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586581    1.850504   11.313532    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203584    1.850495   11.313285    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277878    0.000000    9.941560    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278309    0.000000   12.564981    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203844    1.850500   13.918428    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586868    1.850500   13.918490    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895340    0.000000   12.564581    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895414    0.000000   15.207076    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586804    1.850500   16.545569    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203797    1.850500   16.545562    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278407    0.000000   15.207284    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278318    0.000000   17.846633    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203832    1.850506   19.185213    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586841    1.850496   19.185223    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895319    0.000000   17.846479    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895313    0.000000   20.474233    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586640    1.850496   21.828600    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203667    1.850504   21.828611    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278307    0.000000   20.474405    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278002    0.000000   23.080272    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.203294    1.850378   24.452841    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586137    1.850597   24.452801    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894967    0.000000   23.080038    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895116    3.701000    9.941007    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.586581    5.551496   11.313532    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203584    5.551505   11.313285    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277878    3.701000    9.941555    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278308    3.701000   12.564978    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203844    5.551500   13.918428    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586868    5.551500   13.918490    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895343    3.701000   12.564581    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895416    3.701000   15.207077    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586804    5.551500   16.545569    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203797    5.551500   16.545562    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278406    3.701000   15.207276    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278315    3.701000   17.846588    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203832    5.551494   19.185213    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586841    5.551504   19.185223    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895325    3.701000   17.846487    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895328    3.701000   20.474252    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586640    5.551504   21.828600    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203667    5.551496   21.828611    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278302    3.701000   20.474311    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277978    3.701000   23.080146    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203294    5.551622   24.452841    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586137    5.551403   24.452801    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895028    3.701000   23.080064    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820582    1.850500   11.313648    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511359    0.000000    9.941151    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512241    0.000000   12.564688    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820830    1.850500   13.918541    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820795    1.850500   16.545609    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512411    0.000000   15.207133    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.512324    0.000000   17.846502    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820829    1.850499   19.185285    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820648    1.850499   21.828711    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512310    0.000000   20.474253    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.512003    0.000000   23.080115    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820123    1.850525   24.452944    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820582    5.551500   11.313648    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511359    3.701000    9.941155    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512240    3.701000   12.564690    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820830    5.551500   13.918541    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820795    5.551500   16.545609    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512410    3.701000   15.207140    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512319    3.701000   17.846539    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820829    5.551501   19.185285    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820648    5.551501   21.828711    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512301    3.701000   20.474329    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511960    3.701000   23.080215    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820123    5.551475   24.452944    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.895047    3.701000   26.027074    ( 0.0000,  0.0000,  0.0000)
  73 Cl     0.277856    3.701000   26.028362    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.511519    3.701000   26.028137    ( 0.0000,  0.0000,  0.0000)
  75 Cl     0.278094    0.000000   26.027585    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.894604    0.000000   26.027204    ( 0.0000,  0.0000,  0.0000)
  77 Cl     5.511892    0.000000   26.028780    ( 0.0000,  0.0000,  0.0000)
  78 Cl     4.204375    1.850526    8.363638    ( 0.0000,  0.0000,  0.0000)
  79 Cl     6.821609    1.850496    8.368506    ( 0.0000,  0.0000,  0.0000)
  80 Cl     1.586798    1.850479    8.367335    ( 0.0000,  0.0000,  0.0000)
  81 Cl     1.586798    5.551521    8.367335    ( 0.0000,  0.0000,  0.0000)
  82 Cl     4.204375    5.551474    8.363638    ( 0.0000,  0.0000,  0.0000)
  83 Cl     6.821609    5.551504    8.368506    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:10:02 -5886.503336  -3.55
iter:   2 06:10:58 -5886.444482  -4.06  -2.92
iter:   3 06:11:44 -5886.430319c -4.94  -3.15
iter:   4 06:12:34 -5886.433712c -4.55  -3.34
iter:   5 06:13:20 -5886.423743c -5.35  -3.31
iter:   6 06:14:05 -5886.423508c -5.52  -3.79
iter:   7 06:14:58 -5886.423753c -5.66  -4.01c
iter:   8 06:15:41 -5886.423484c -6.47  -4.13c
iter:   9 06:16:31 -5886.423299c -6.02  -4.24c
iter:  10 06:18:01 -5886.423364c -7.12  -4.41c
iter:  11 06:19:08 -5886.423263c -7.40c -4.54c

Converged after 11 iterations.

Dipole moment: (-96.290501, 0.000000, -0.001738) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3392203.925309)

Kinetic:       +647.311969
Potential:     -685.150837
External:        +0.000000
XC:            -5847.167702
Entropy (-ST):   -0.678146
Local:           -1.077621
--------------------------
Free energy:   -5886.762336
Extrapolated:  -5886.423263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   436      0.92314    1.84758
  0   437      0.92874    1.83951
  0   438      1.24532    0.65180
  0   439      1.28082    0.50634

  1   436      1.35622    0.27509
  1   437      1.39011    0.20410
  1   438      1.47058    0.09673
  1   439      1.59722    0.02824


Fermi level: 1.17264

No gap

Forces in eV/Ang:
  0 Cu    0.00017    0.00000    0.00487
  1 Cu    0.00071   -0.00001    0.00012
  2 Cu    0.00006    0.00001   -0.00030
  3 Cu   -0.00015    0.00000    0.00773
  4 Cu    0.00006    0.00000   -0.01129
  5 Cu    0.00012   -0.00000    0.00645
  6 Cu    0.00017   -0.00000    0.00622
  7 Cu   -0.00008    0.00000   -0.01105
  8 Cu    0.00011    0.00000    0.01215
  9 Cu    0.00025   -0.00000    0.00685
 10 Cu    0.00021    0.00000    0.00681
 11 Cu    0.00006    0.00000    0.01196
 12 Cu    0.00019    0.00000   -0.00200
 13 Cu    0.00007   -0.00004   -0.00839
 14 Cu   -0.00000    0.00003   -0.00836
 15 Cu    0.00026    0.00000   -0.00192
 16 Cu    0.00020    0.00000   -0.00360
 17 Cu    0.00019    0.00010    0.01010
 18 Cu    0.00004   -0.00012    0.01011
 19 Cu    0.00008    0.00000   -0.00384
 20 Cu   -0.00004    0.00000   -0.00164
 21 Cu    0.00002   -0.00046   -0.00943
 22 Cu   -0.00031    0.00039   -0.00961
 23 Cu    0.00065    0.00000   -0.00139
 24 Cu    0.00018    0.00000    0.00487
 25 Cu    0.00071    0.00001    0.00012
 26 Cu    0.00006   -0.00001   -0.00030
 27 Cu   -0.00016    0.00000    0.00773
 28 Cu    0.00006    0.00000   -0.01129
 29 Cu    0.00012    0.00000    0.00645
 30 Cu    0.00017    0.00000    0.00622
 31 Cu   -0.00009    0.00000   -0.01105
 32 Cu    0.00009    0.00000    0.01215
 33 Cu    0.00025    0.00000    0.00685
 34 Cu    0.00021   -0.00000    0.00681
 35 Cu    0.00007    0.00000    0.01193
 36 Cu    0.00021    0.00000   -0.00191
 37 Cu    0.00007    0.00004   -0.00839
 38 Cu   -0.00000   -0.00003   -0.00836
 39 Cu    0.00018    0.00000   -0.00193
 40 Cu    0.00003    0.00000   -0.00364
 41 Cu    0.00019   -0.00010    0.01010
 42 Cu    0.00004    0.00012    0.01011
 43 Cu    0.00015    0.00000   -0.00362
 44 Cu    0.00024    0.00000   -0.00113
 45 Cu    0.00002    0.00046   -0.00943
 46 Cu   -0.00031   -0.00039   -0.00961
 47 Cu   -0.00012    0.00000   -0.00147
 48 Cu   -0.00019   -0.00000    0.00021
 49 Cu   -0.00090    0.00000    0.00555
 50 Cu    0.00038    0.00000   -0.01112
 51 Cu    0.00011   -0.00000    0.00614
 52 Cu    0.00019   -0.00000    0.00685
 53 Cu   -0.00007    0.00000    0.01209
 54 Cu    0.00019    0.00000   -0.00189
 55 Cu    0.00004    0.00001   -0.00843
 56 Cu    0.00014    0.00002    0.01003
 57 Cu    0.00009    0.00000   -0.00363
 58 Cu    0.00014    0.00000   -0.00108
 59 Cu   -0.00021    0.00007   -0.00877
 60 Cu   -0.00019    0.00000    0.00021
 61 Cu   -0.00090    0.00000    0.00555
 62 Cu    0.00038    0.00000   -0.01112
 63 Cu    0.00011    0.00000    0.00614
 64 Cu    0.00019    0.00000    0.00685
 65 Cu   -0.00005    0.00000    0.01211
 66 Cu    0.00024    0.00000   -0.00197
 67 Cu    0.00004   -0.00001   -0.00843
 68 Cu    0.00014   -0.00002    0.01003
 69 Cu    0.00021    0.00000   -0.00380
 70 Cu    0.00063    0.00000   -0.00150
 71 Cu   -0.00021   -0.00007   -0.00877
 72 Cl   -0.00395    0.00000   -0.00560
 73 Cl   -0.00121    0.00000   -0.00724
 74 Cl    0.00683    0.00000   -0.00629
 75 Cl   -0.00493    0.00000   -0.00603
 76 Cl    0.00637    0.00000   -0.00580
 77 Cl    0.00034    0.00000   -0.00731
 78 Cl   -0.00213   -0.00001    0.00595
 79 Cl   -0.00856    0.00000    0.00222
 80 Cl    0.01325    0.00001    0.00313
 81 Cl    0.01325   -0.00001    0.00313
 82 Cl   -0.00213    0.00001    0.00595
 83 Cl   -0.00856   -0.00000    0.00222

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    51.360    50.990   0.3% |
 Symmetrize density:                         0.370     0.370   0.0% |
Forces:                                    270.794   270.794   1.6% ||
Hamiltonian:                               146.358     0.272   0.0% |
 Atomic:                                     4.536     0.477   0.0% |
  XC Correction:                             4.059     4.059   0.0% |
 Calculate atomic Hamiltonians:             22.197    22.197   0.1% |
 Communicate:                                5.359     5.359   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                               113.922    12.212   0.1% |
  VdW-DF integral:                         101.710     3.376   0.0% |
   Convolution:                              5.347     5.347   0.0% |
   FFT:                                      2.587     2.587   0.0% |
   gather:                                  45.436    45.436   0.3% |
   hmm1:                                     1.666     1.666   0.0% |
   hmm2:                                     3.836     3.836   0.0% |
   iFFT:                                     2.902     2.902   0.0% |
   potential:                               31.244     0.353   0.0% |
    collect:                                 4.794     4.794   0.0% |
    p1:                                     14.038    14.038   0.1% |
    p2:                                      5.686     5.686   0.0% |
    sum:                                     6.372     6.372   0.0% |
   splines:                                  5.317     5.317   0.0% |
LCAO initialization:                       288.829     0.561   0.0% |
 LCAO eigensolver:                           9.087     0.002   0.0% |
  Blacs Orbital Layouts:                     1.249     0.002   0.0% |
   General diagonalize:                      1.215     1.215   0.0% |
   Redistribute coefs:                       0.015     0.015   0.0% |
   Send coefs to domains:                    0.017     0.017   0.0% |
  Calculate projections:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 7.745     0.002   0.0% |
   Scalapack redistribute:                   0.069     0.069   0.0% |
   blocked summation:                        7.674     7.674   0.0% |
  Potential matrix:                          0.005     0.005   0.0% |
  SparseAtomicCorrection:                    0.019     0.019   0.0% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                             276.425   276.425   1.6% ||
 Set positions (LCAO WFS):                   2.756     0.017   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.337     0.337   0.0% |
  Scalapack redistribute:                    0.063     0.063   0.0% |
  blocked summation:                         2.210     2.210   0.0% |
  mktci:                                     0.124     0.124   0.0% |
PWDescriptor:                                0.723     0.723   0.0% |
Redistribute:                                0.016     0.016   0.0% |
SCF-cycle:                               15989.653   508.498   3.0% ||
 Davidson:                               11679.479  3195.347  19.0% |-------|
  Apply H:                                 971.612   953.599   5.7% |-|
   HMM T:                                   18.012    18.012   0.1% |
  Subspace diag:                          1902.912     0.077   0.0% |
   calc_h_matrix:                         1315.190   336.018   2.0% ||
    Apply H:                               979.173   960.255   5.7% |-|
     HMM T:                                 18.918    18.918   0.1% |
   diagonalize:                             93.256    93.256   0.6% |
   rotate_psi:                             494.389   494.389   2.9% ||
  calc. matrices:                         4077.019  2198.227  13.0% |----|
   Apply H:                               1878.791  1843.159  10.9% |---|
    HMM T:                                  35.632    35.632   0.2% |
  diagonalize:                             597.522   597.522   3.5% ||
  rotate_psi:                              935.067   935.067   5.5% |-|
 Density:                                 1150.897     0.014   0.0% |
  Atomic density matrices:                   5.842     5.842   0.0% |
  Mix:                                     574.397   574.397   3.4% ||
  Multipole moments:                         0.224     0.224   0.0% |
  Pseudo density:                          570.420   561.306   3.3% ||
   Symmetrize density:                       9.114     9.114   0.1% |
 Hamiltonian:                             2598.343     5.884   0.0% |
  Atomic:                                   94.541     7.589   0.0% |
   XC Correction:                           86.951    86.951   0.5% |
  Calculate atomic Hamiltonians:           485.619   485.619   2.9% ||
  Communicate:                              78.242    78.242   0.5% |
  Poisson:                                   1.187     1.187   0.0% |
  XC 3D grid:                             1932.870   241.047   1.4% ||
   VdW-DF integral:                       1691.823    65.074   0.4% |
    Convolution:                           101.998   101.998   0.6% |
    FFT:                                    53.955    53.955   0.3% |
    gather:                                672.790   672.790   4.0% |-|
    hmm1:                                   32.454    32.454   0.2% |
    hmm2:                                   78.783    78.783   0.5% |
    iFFT:                                   57.027    57.027   0.3% |
    potential:                             629.738     7.345   0.0% |
     collect:                               93.041    93.041   0.6% |
     p1:                                   286.608   286.608   1.7% ||
     p2:                                   111.620   111.620   0.7% |
     sum:                                  131.124   131.124   0.8% |
    splines:                                 0.004     0.004   0.0% |
 Orthonormalize:                            52.436     0.006   0.0% |
  calc_s_matrix:                             6.914     6.914   0.0% |
  inverse-cholesky:                          2.521     2.521   0.0% |
  projections:                              32.477    32.477   0.2% |
  rotate_psi_s:                             10.518    10.518   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     100.718   100.718   0.6% |
-------------------------------------------------------------------
Total:                                             16848.452 100.0%

Memory usage: 1.20 GiB
Date: Sun Oct  9 06:19:26 2022
