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

User:   thorkong@node024.cluster
Date:   Sat Oct  8 23:02:39 2022
Arch:   x86_64
Pid:    67725
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

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

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

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

Reference energy: -3316874.228935

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 249.56 MiB
  Calculator: 1152.51 MiB
    Density: 47.57 MiB
      Arrays: 18.37 MiB
      Localized functions: 22.13 MiB
      Mixer: 7.07 MiB
    Hamiltonian: 12.55 MiB
      Arrays: 12.01 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.54 MiB
    Wavefunctions: 1092.39 MiB
      Arrays psit_nG: 514.30 MiB
      Eigensolver: 558.32 MiB
      Projections: 2.65 MiB
      Projectors: 2.55 MiB
      PW-descriptor: 14.58 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     2.892104   -0.047662   10.028850    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.584107    1.850645   11.271875    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203196    1.851297   11.251295    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277579   -0.011970    9.960861    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277264   -0.007472   12.605410    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201978    1.850315   13.914155    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.573273    1.850537   13.909595    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892443    0.008939   12.619148    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893441    0.004875   15.236771    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.581461    1.851029   16.533722    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202955    1.850537   16.538308    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276778   -0.008068   15.231823    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279478    0.001157   17.851911    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203306    1.854998   19.153411    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587047    1.855561   19.156958    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893642    0.000071   17.857342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894393   -0.000155   20.471291    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583783    1.859509   21.771611    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204370    1.859960   21.767416    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.286616    0.001259   20.475438    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.261611   -0.000117   23.118326    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.204374    1.803776   24.355685    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.582120    1.804857   24.361409    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893870    0.000863   23.062217    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.892562    3.747686   10.037572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.569421    5.550432   11.274472    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203052    5.550636   11.331094    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276263    3.712417    9.959721    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276785    3.708337   12.604172    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202487    5.551658   13.921948    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.595655    5.551101   13.918125    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892569    3.691580   12.625797    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893538    3.696527   15.239685    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587932    5.551647   16.543386    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203146    5.551410   16.535808    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279441    3.709166   15.232416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.273762    3.699867   17.861814    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203395    5.546598   19.156404    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584582    5.546923   19.156959    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893839    3.700983   17.854747    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894886    3.701180   20.478996    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583558    5.542233   21.769422    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204482    5.542521   21.774097    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.264581    3.699852   20.484128    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.274593    3.700974   23.121525    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.204842    5.599199   24.364427    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584574    5.598979   24.357956    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893764    3.700203   23.141961    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.822340    1.850523   11.271711    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512282   -0.047506   10.035330    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513409    0.009241   12.623796    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.832230    1.851661   13.909087    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822976    1.851625   16.531318    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512231    0.004541   15.236144    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508830   -0.000166   17.849666    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.817387    1.842212   19.160744    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820139    1.843119   21.789059    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.501160    0.000395   20.475049    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.527511    0.001065   23.118763    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820656    1.839026   24.433513    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835286    5.551622   11.274925    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.514750    3.746678   10.031867    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513173    3.692013   12.621614    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.810333    5.550225   13.917692    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817347    5.550350   16.541133    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.509761    3.695975   15.236175    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.515392    3.700491   17.859401    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820048    5.559689   19.161290    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819656    5.559021   21.787807    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.523672    3.700967   20.483599    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.512846    3.700856   23.121401    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819345    5.563533   24.432374    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.621315    3.708189   26.157691    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.172041    3.697820   26.156547    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.892581    0.001427   26.126583    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.475057    1.843327    8.235543    ( 0.0000,  0.0000,  0.0000)
  76 Cl     1.924832    1.853671    8.236708    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.204255    5.550077    8.266563    ( 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 23:11:02 -5990.636607
iter:   2 23:12:33 -7234.335348  +1.56  -0.83
iter:   3 23:13:46 -5848.297712  +1.58  -0.58
iter:   4 23:15:06 -5815.870463  -0.24  -1.06
iter:   5 23:16:19 -6145.567786  -0.81  -1.10
iter:   6 23:17:47 -6012.929264  -0.53  -0.89
iter:   7 23:19:17 -5904.748824  +0.21  -1.00
iter:   8 23:20:49 -6034.425938  +0.48  -1.12
iter:   9 23:22:26 -5693.168283  -0.75  -1.02
iter:  10 23:23:39 -5693.055684  -2.14  -1.52
iter:  11 23:24:59 -5716.913623  -1.85  -1.53
iter:  12 23:26:13 -5688.201776  -1.53  -1.43
iter:  13 23:27:26 -5683.594375  -2.06  -1.56
iter:  14 23:28:41 -5689.960548  -1.19  -1.61
iter:  15 23:29:53 -5680.735649  -2.51  -1.66
iter:  16 23:31:06 -5684.153377  -2.05  -1.79
iter:  17 23:32:19 -5680.836070  -1.58  -1.71
iter:  18 23:33:34 -5674.123542  -2.72  -1.89
iter:  19 23:34:52 -5674.129495  -2.90  -2.19
iter:  20 23:36:31 -5673.653205  -3.50  -2.23
iter:  21 23:37:52 -5673.442126  -2.81  -2.35
iter:  22 23:39:05 -5673.512910c -3.03  -2.43
iter:  23 23:40:18 -5673.492832c -3.54  -2.51
iter:  24 23:41:31 -5673.404664c -2.86  -2.56
iter:  25 23:42:43 -5673.370527c -4.58  -2.95
iter:  26 23:43:56 -5673.321367c -3.75  -3.03
iter:  27 23:45:21 -5673.314167c -4.11  -3.13
iter:  28 23:46:50 -5673.315235c -4.86  -3.27
iter:  29 23:48:04 -5673.320227c -5.15  -3.37
iter:  30 23:49:19 -5673.313427c -5.43  -3.29
iter:  31 23:50:36 -5673.311735c -5.20  -3.56
iter:  32 23:52:06 -5673.312339c -5.34  -3.62
iter:  33 23:53:20 -5673.310587c -5.26  -3.60
iter:  34 23:54:33 -5673.310660c -6.09  -3.97
iter:  35 23:55:47 -5673.310206c -6.13  -3.91
iter:  36 23:57:00 -5673.310235c -7.09  -4.17c
iter:  37 23:58:13 -5673.310241c -6.58  -4.22c
iter:  38 23:59:26 -5673.310285c -6.57  -4.30c
iter:  39 00:00:39 -5673.310261c -7.41c -4.43c

Converged after 39 iterations.

Dipole moment: (-76.896066, 3.223784, 0.000509) |e|*Ang

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

Kinetic:       +535.603404
Potential:     -595.788798
External:        +0.000000
XC:            -5611.738830
Entropy (-ST):   -0.718559
Local:           -1.026757
--------------------------
Free energy:   -5673.669540
Extrapolated:  -5673.310261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.27392    1.16372
  0   416      0.33664    0.85269
  0   417      0.45569    0.36865
  0   418      0.47271    0.32021

  1   415     -0.19612    1.98702
  1   416      0.01550    1.89713
  1   417      0.04734    1.86124
  1   418      0.22188    1.40148


Fermi level: 0.30696

No gap

Forces in eV/Ang:
  0 Cu   -0.02261    0.17760   -0.53952
  1 Cu    0.06223    0.00014    0.04164
  2 Cu   -0.00012   -0.00420    0.24760
  3 Cu   -0.00158    0.18885   -0.08660
  4 Cu   -0.00095    0.06297   -0.20914
  5 Cu    0.00150   -0.00196    0.10038
  6 Cu    0.06034   -0.00143    0.05410
  7 Cu    0.01679   -0.01883   -0.18033
  8 Cu    0.00164   -0.01044   -0.07587
  9 Cu    0.00263    0.00434    0.06103
 10 Cu   -0.00383    0.00640    0.07755
 11 Cu    0.00358    0.01323   -0.09303
 12 Cu   -0.00459   -0.00490   -0.06607
 13 Cu   -0.00199   -0.00703    0.10176
 14 Cu   -0.00649   -0.00996    0.07496
 15 Cu    0.00455    0.00641   -0.06703
 16 Cu    0.00244   -0.00079   -0.12050
 17 Cu    0.01972   -0.01763    0.19462
 18 Cu   -0.01331   -0.01999    0.21208
 19 Cu   -0.06066   -0.00225   -0.08590
 20 Cu   -0.10832    0.00087   -0.05624
 21 Cu    0.02367    0.17900    0.56391
 22 Cu   -0.00847    0.17629    0.54984
 23 Cu    0.00310    0.00035   -0.02858
 24 Cu   -0.02442   -0.17891   -0.55907
 25 Cu   -0.10502    0.00499    0.06013
 26 Cu   -0.00284   -0.00031    0.03237
 27 Cu    0.01509   -0.18760   -0.08615
 28 Cu    0.00703   -0.06384   -0.20019
 29 Cu   -0.00209    0.00079    0.11755
 30 Cu   -0.05885    0.00442    0.07890
 31 Cu    0.01352    0.01969   -0.21284
 32 Cu    0.00220    0.00688   -0.10314
 33 Cu   -0.00092   -0.00644    0.05314
 34 Cu   -0.00424   -0.00626    0.06591
 35 Cu   -0.00923   -0.01354   -0.07819
 36 Cu   -0.00238    0.00579   -0.07429
 37 Cu   -0.00143    0.01060    0.07463
 38 Cu    0.00528    0.00759    0.09119
 39 Cu    0.00410   -0.00655   -0.07841
 40 Cu   -0.00118    0.00196   -0.10400
 41 Cu    0.01567    0.01948    0.20642
 42 Cu   -0.01657    0.01913    0.17953
 43 Cu    0.06024    0.00219   -0.06033
 44 Cu    0.06507    0.00345   -0.03688
 45 Cu    0.02189   -0.17765    0.54443
 46 Cu   -0.02521   -0.18439    0.55850
 47 Cu    0.00044    0.00415   -0.24417
 48 Cu   -0.06470   -0.00333    0.04188
 49 Cu    0.02475    0.18460   -0.55399
 50 Cu   -0.01514   -0.01921   -0.20697
 51 Cu   -0.05975   -0.00225    0.05751
 52 Cu    0.00274   -0.00584    0.07351
 53 Cu   -0.00477   -0.00741   -0.09216
 54 Cu    0.00136    0.00658   -0.05369
 55 Cu    0.00951    0.01381    0.07680
 56 Cu   -0.00665    0.06437    0.19878
 57 Cu    0.05963   -0.00441   -0.08186
 58 Cu    0.10547   -0.00495   -0.05714
 59 Cu   -0.01565    0.18905    0.09064
 60 Cu    0.10872   -0.00098    0.05906
 61 Cu    0.00814   -0.17651   -0.54527
 62 Cu   -0.01910    0.01738   -0.19520
 63 Cu    0.06054    0.00233    0.08298
 64 Cu    0.00478    0.00493    0.06539
 65 Cu    0.00705    0.00979   -0.07601
 66 Cu   -0.00233   -0.00449   -0.06167
 67 Cu   -0.00326   -0.01351    0.09174
 68 Cu    0.00143   -0.06352    0.20780
 69 Cu   -0.06020    0.00143   -0.05675
 70 Cu   -0.06196   -0.00018   -0.03661
 71 Cu    0.00115   -0.19031    0.09102
 72 Cl    0.45886    0.00159   -1.01390
 73 Cl   -0.46060    0.00600   -1.01470
 74 Cl   -0.00490   -0.00599   -0.83839
 75 Cl   -0.45918   -0.00152    1.01168
 76 Cl    0.46062   -0.00622    1.01238
 77 Cl    0.00496    0.00621    0.83831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.889843   -0.029902    9.974898    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.590330    1.850659   11.276039    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203184    1.850877   11.276055    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277421    0.006915    9.952201    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277169   -0.001175   12.584496    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202128    1.850119   13.924193    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.579307    1.850394   13.915005    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894122    0.007056   12.601115    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893605    0.003831   15.229184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.581724    1.851463   16.539825    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202572    1.851177   16.546063    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277136   -0.006745   15.222520    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279019    0.000667   17.845304    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203107    1.854295   19.163587    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586398    1.854565   19.164454    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894097    0.000712   17.850639    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894637   -0.000234   20.459241    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585755    1.857746   21.791073    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203039    1.857961   21.788624    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.280550    0.001034   20.466848    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.250779   -0.000030   23.112702    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.206741    1.821676   24.412076    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.581273    1.822486   24.416393    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894180    0.000898   23.059359    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.890120    3.729795    9.981665    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.558919    5.550931   11.280485    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202768    5.550605   11.334331    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277772    3.693657    9.951106    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277488    3.701953   12.584153    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202278    5.551737   13.933703    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.589770    5.551543   13.926015    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893921    3.693549   12.604513    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893758    3.697215   15.229371    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587840    5.551003   16.548700    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202722    5.550784   16.542399    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278518    3.707812   15.224597    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.273524    3.700446   17.854385    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203252    5.547658   19.163867    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585110    5.547682   19.166078    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894249    3.700328   17.846906    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894768    3.701376   20.468596    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585125    5.544181   21.790064    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202825    5.544434   21.792050    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.270605    3.700071   20.478095    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.281100    3.701319   23.117837    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.207031    5.581434   24.418870    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.582053    5.580540   24.413806    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893808    3.700618   23.117544    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815870    1.850190   11.275899    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.514757   -0.029046    9.979931    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511895    0.007320   12.603099    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.826255    1.851436   13.914838    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823250    1.851041   16.538669    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511754    0.003800   15.226928    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508966    0.000492   17.844297    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818338    1.843593   19.168424    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819474    1.849556   21.808937    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.507123   -0.000046   20.466863    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.538058    0.000570   23.113049    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819091    1.857931   24.442577    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.846158    5.551524   11.280831    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.515564    3.729027    9.977340    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511263    3.693751   12.602094    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.816387    5.550458   13.925990    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817825    5.550843   16.547672    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510466    3.696954   15.228574    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.515159    3.700042   17.853234    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819722    5.558338   19.170464    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819799    5.552669   21.808587    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.517652    3.701110   20.477924    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.506650    3.700838   23.117740    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819460    5.544502   24.441476    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.667201    3.708348   26.056301    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.125981    3.698420   26.055077    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.892091    0.000828   26.042744    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.429139    1.843175    8.336711    ( 0.0000,  0.0000,  0.0000)
  76 Cl     1.970894    1.853049    8.337946    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.204751    5.550698    8.350394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:02:59 -5683.506548  -1.76
iter:   2 00:04:13 -5682.331162  -1.54  -1.73
iter:   3 00:05:30 -5674.823502  -2.07  -1.89
iter:   4 00:06:43 -5674.955184  -3.17  -2.36
iter:   5 00:07:57 -5674.234035  -3.67  -2.35
iter:   6 00:09:13 -5674.166015  -3.27  -2.68
iter:   7 00:10:37 -5674.138195c -3.93  -2.85
iter:   8 00:12:15 -5674.120986c -4.12  -3.02
iter:   9 00:13:36 -5674.122705c -4.48  -3.24
iter:  10 00:14:52 -5674.117451c -4.77  -3.39
iter:  11 00:16:05 -5674.118463c -5.33  -3.54
iter:  12 00:17:23 -5674.125052c -5.15  -3.54
iter:  13 00:18:45 -5674.117579c -5.35  -3.35
iter:  14 00:19:59 -5674.116975c -5.92  -3.82
iter:  15 00:21:19 -5674.116825c -5.99  -3.92
iter:  16 00:22:33 -5674.116881c -6.04  -3.97
iter:  17 00:24:18 -5674.116872c -6.48  -4.14c
iter:  18 00:25:40 -5674.116828c -7.07  -4.21c
iter:  19 00:26:54 -5674.116776c -7.44c -4.22c

Converged after 19 iterations.

Dipole moment: (-75.921657, 1.256376, 0.000912) |e|*Ang

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

Kinetic:       +541.881686
Potential:     -601.217339
External:        +0.000000
XC:            -5613.462015
Entropy (-ST):   -0.711726
Local:           -0.963244
--------------------------
Free energy:   -5674.472639
Extrapolated:  -5674.116776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.48121    1.15675
  0   416      0.55639    0.78555
  0   417      0.67320    0.33490
  0   418      0.68623    0.30014

  1   415      0.01003    1.98698
  1   416      0.21705    1.90125
  1   417      0.25614    1.85739
  1   418      0.42159    1.42694


Fermi level: 0.51282

No gap

Forces in eV/Ang:
  0 Cu   -0.02643    0.10467   -0.23794
  1 Cu    0.04423   -0.00140    0.08200
  2 Cu   -0.00140   -0.00180    0.15552
  3 Cu    0.00074    0.05480    0.05886
  4 Cu   -0.00099    0.05971   -0.09220
  5 Cu    0.00137    0.00016    0.03700
  6 Cu    0.03025    0.00003   -0.00656
  7 Cu    0.00558   -0.03973   -0.13391
  8 Cu   -0.00174   -0.00750   -0.04324
  9 Cu    0.00219    0.00255    0.01642
 10 Cu    0.00045    0.00339    0.02978
 11 Cu    0.00211    0.02209   -0.05628
 12 Cu   -0.00065   -0.00602   -0.02289
 13 Cu    0.00245   -0.00593    0.06590
 14 Cu   -0.00560   -0.00742    0.04538
 15 Cu    0.00077    0.00320   -0.02980
 16 Cu    0.00020    0.00083   -0.01696
 17 Cu    0.00523   -0.03991    0.14178
 18 Cu   -0.00362   -0.04049    0.15700
 19 Cu   -0.02688   -0.00096    0.00751
 20 Cu    0.01610    0.00232    0.06546
 21 Cu    0.02571    0.10280    0.25375
 22 Cu   -0.01845    0.10351    0.24042
 23 Cu    0.00170   -0.00089    0.07100
 24 Cu   -0.02621   -0.10322   -0.25536
 25 Cu    0.01842    0.00210   -0.06699
 26 Cu   -0.00142    0.00085   -0.07351
 27 Cu    0.00665   -0.05373    0.06122
 28 Cu    0.00221   -0.05954   -0.08549
 29 Cu    0.00032   -0.00083    0.01954
 30 Cu   -0.02782    0.00071   -0.00751
 31 Cu    0.00403    0.04046   -0.15651
 32 Cu   -0.00214    0.00586   -0.06485
 33 Cu   -0.00074   -0.00371    0.01702
 34 Cu   -0.00039   -0.00328    0.03029
 35 Cu   -0.00350   -0.02244   -0.05073
 36 Cu    0.00198    0.00567   -0.02324
 37 Cu    0.00208    0.00757    0.04384
 38 Cu    0.00022    0.00673    0.05173
 39 Cu   -0.00007   -0.00332   -0.02941
 40 Cu   -0.00089   -0.00017   -0.03419
 41 Cu    0.00430    0.04207    0.15072
 42 Cu   -0.00514    0.03973    0.13436
 43 Cu    0.03046    0.00098    0.00560
 44 Cu    0.04516   -0.00223   -0.08336
 45 Cu    0.02577   -0.10424    0.23628
 46 Cu   -0.02566   -0.10589    0.24864
 47 Cu    0.00151    0.00184   -0.15705
 48 Cu   -0.04482    0.00214    0.08106
 49 Cu    0.02541    0.10656   -0.25034
 50 Cu   -0.00430   -0.04209   -0.15036
 51 Cu   -0.02995   -0.00095   -0.00369
 52 Cu   -0.00148   -0.00559    0.02351
 53 Cu   -0.00000   -0.00664   -0.05097
 54 Cu    0.00100    0.00363   -0.01670
 55 Cu    0.00379    0.02261    0.05139
 56 Cu   -0.00184    0.05918    0.08634
 57 Cu    0.02805   -0.00070    0.00998
 58 Cu   -0.01791   -0.00213    0.06532
 59 Cu   -0.00689    0.05325   -0.06156
 60 Cu   -0.01608   -0.00224   -0.06712
 61 Cu    0.01801   -0.10421   -0.24208
 62 Cu   -0.00528    0.03992   -0.14143
 63 Cu    0.02746    0.00093   -0.00486
 64 Cu    0.00100    0.00596    0.02332
 65 Cu    0.00585    0.00731   -0.04463
 66 Cu   -0.00216   -0.00244   -0.01618
 67 Cu   -0.00180   -0.02227    0.05700
 68 Cu    0.00127   -0.05937    0.09303
 69 Cu   -0.03015   -0.00004    0.00839
 70 Cu   -0.04422    0.00144   -0.08439
 71 Cu   -0.00112   -0.05433   -0.05921
 72 Cl    0.36637    0.00070   -0.62669
 73 Cl   -0.36855    0.00563   -0.62729
 74 Cl   -0.00694   -0.00526   -0.49897
 75 Cl   -0.36631   -0.00070    0.62914
 76 Cl    0.36853   -0.00567    0.62965
 77 Cl    0.00692    0.00528    0.50109

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.886844   -0.006348    9.903345    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.598584    1.850677   11.281561    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203168    1.850320   11.308892    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277213    0.031961    9.940715    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277043    0.007175   12.556759    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202327    1.849860   13.937506    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.587310    1.850205   13.922179    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.896348    0.004559   12.577199    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893824    0.002446   15.219123    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582073    1.852040   16.547919    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202065    1.852026   16.556349    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277610   -0.004991   15.210181    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278410    0.000018   17.836541    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202844    1.853363   19.177082    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585537    1.853243   19.174395    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894700    0.001561   17.841748    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894961   -0.000338   20.443259    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.588371    1.855408   21.816883    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.201274    1.855309   21.816750    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.272506    0.000735   20.455456    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.236412    0.000085   23.105243    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.209880    1.845416   24.486865    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.580150    1.845866   24.489315    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894590    0.000945   23.055569    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.886882    3.706066    9.907518    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.544990    5.551593   11.288461    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202391    5.550563   11.338624    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.279774    3.668778    9.939680    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278420    3.693487   12.557603    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202001    5.551842   13.949294    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581965    5.552128   13.936480    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895713    3.696160   12.576286    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894049    3.698126   15.215691    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587717    5.550149   16.555748    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202159    5.549954   16.551139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277294    3.706016   15.214227    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.273208    3.701214   17.844533    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203062    5.549064   19.173764    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585811    5.548688   19.178173    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894793    3.699458   17.836506    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894611    3.701635   20.454803    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587203    5.546763   21.817440    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.200627    5.546970   21.815861    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278595    3.700361   20.470094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.289730    3.701777   23.112945    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.209933    5.557872   24.491075    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.578709    5.556086   24.487877    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893867    3.701168   23.085161    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.807289    1.849748   11.281454    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.518038   -0.004563    9.906458    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.509886    0.004772   12.575650    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818329    1.851138   13.922464    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823612    1.850267   16.548418    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511121    0.002817   15.214705    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509147    0.001365   17.837177    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819599    1.845426   19.178610    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818592    1.858093   21.835300    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.515032   -0.000632   20.456006    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.552046   -0.000087   23.105471    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.817015    1.883004   24.454599    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.860577    5.551393   11.288663    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.516643    3.705616    9.905023    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.508731    3.696055   12.576205    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.824416    5.550767   13.936994    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818459    5.551498   16.556344    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511401    3.698252   15.218493    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514849    3.699447   17.845055    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819290    5.556545   19.182631    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819988    5.544245   21.836147    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.509668    3.701299   20.470397    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.498432    3.700814   23.112885    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819614    5.519262   24.453548    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.728057    3.708558   25.921832    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.064895    3.699215   25.920501    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.891442    0.000034   25.931552    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.368239    1.842973    8.470885    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.031983    1.852224    8.472214    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.205409    5.551522    8.461575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:28:54 -5688.411084  -1.54
iter:   2 00:30:19 -5687.350485  -1.35  -1.66
iter:   3 00:31:32 -5676.676398  -1.84  -1.80
iter:   4 00:32:48 -5677.946500  -2.54  -2.13
iter:   5 00:34:02 -5674.725600  -3.07  -2.05
iter:   6 00:35:14 -5674.511008  -3.19  -2.54
iter:   7 00:36:27 -5674.499090c -3.42  -2.75
iter:   8 00:37:40 -5674.468267c -3.79  -2.81
iter:   9 00:38:54 -5674.461533c -4.37  -3.08
iter:  10 00:40:23 -5674.455455c -4.79  -3.22
iter:  11 00:41:39 -5674.459177c -4.34  -3.31
iter:  12 00:42:57 -5674.462337c -4.84  -3.38
iter:  13 00:44:09 -5674.454820c -5.04  -3.29
iter:  14 00:45:21 -5674.452021c -5.05  -3.61
iter:  15 00:46:33 -5674.451975c -5.74  -3.78
iter:  16 00:47:54 -5674.451869c -6.35  -3.92
iter:  17 00:49:09 -5674.451684c -6.16  -4.08c
iter:  18 00:50:22 -5674.451715c -6.33  -4.14c
iter:  19 00:51:34 -5674.451704c -6.80  -4.16c
iter:  20 00:53:07 -5674.451699c -6.88  -4.24c
iter:  21 00:54:19 -5674.451691c -6.77  -4.32c
iter:  22 00:55:41 -5674.451668c -6.70  -4.43c
iter:  23 00:56:52 -5674.451672c -7.21  -4.60c
iter:  24 00:58:06 -5674.451655c -7.50c -4.74c

Converged after 24 iterations.

Dipole moment: (-74.722643, -1.384396, 0.001883) |e|*Ang

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

Kinetic:       +552.571847
Potential:     -609.271303
External:        +0.000000
XC:            -5616.310844
Entropy (-ST):   -0.706637
Local:           -1.088037
--------------------------
Free energy:   -5674.804974
Extrapolated:  -5674.451655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.75258    1.15974
  0   416      0.84846    0.69203
  0   417      0.95547    0.30719
  0   418      0.97008    0.27110

  1   415      0.29462    1.98524
  1   416      0.48031    1.90913
  1   417      0.53119    1.85327
  1   418      0.68464    1.46275


Fermi level: 0.78480

No gap

Forces in eV/Ang:
  0 Cu   -0.01268   -0.03351    0.17457
  1 Cu    0.01192   -0.00430    0.16519
  2 Cu   -0.00242    0.00046    0.03882
  3 Cu    0.00403   -0.13813    0.23380
  4 Cu   -0.00112    0.06159    0.05613
  5 Cu    0.00166    0.00276   -0.04449
  6 Cu   -0.01099    0.00169   -0.08456
  7 Cu   -0.00923   -0.06674   -0.06859
  8 Cu   -0.00805   -0.00400    0.01271
  9 Cu    0.00042   -0.00024   -0.04234
 10 Cu    0.00661   -0.00088   -0.03188
 11 Cu   -0.00029    0.03780    0.00127
 12 Cu    0.00429   -0.00759    0.03082
 13 Cu    0.01023   -0.00491    0.00283
 14 Cu   -0.00611   -0.00458   -0.00798
 15 Cu   -0.00449   -0.00116    0.01536
 16 Cu   -0.00308    0.00288    0.11560
 17 Cu   -0.01345   -0.06796    0.07005
 18 Cu    0.00934   -0.06650    0.08167
 19 Cu    0.01908    0.00086    0.11900
 20 Cu    0.16108    0.00482    0.21304
 21 Cu    0.00851   -0.03858   -0.16705
 22 Cu   -0.01187   -0.03111   -0.17690
 23 Cu   -0.00035   -0.00248    0.16346
 24 Cu   -0.00916    0.03729    0.16191
 25 Cu    0.16254   -0.00001   -0.21713
 26 Cu    0.00055    0.00240   -0.16710
 27 Cu   -0.00486    0.13862    0.23837
 28 Cu   -0.00389   -0.06010    0.05908
 29 Cu    0.00370   -0.00283   -0.11006
 30 Cu    0.01463   -0.00400   -0.11501
 31 Cu   -0.00864    0.06740   -0.07923
 32 Cu   -0.00973    0.00500   -0.00136
 33 Cu   -0.00105    0.00013   -0.03000
 34 Cu    0.00498    0.00096   -0.01468
 35 Cu    0.00414   -0.03779   -0.00542
 36 Cu    0.00676    0.00569    0.04175
 37 Cu    0.00856    0.00390   -0.01205
 38 Cu   -0.00880    0.00606   -0.01491
 39 Cu   -0.00603    0.00107    0.03207
 40 Cu   -0.00099   -0.00280    0.05146
 41 Cu   -0.01086    0.07121    0.07506
 42 Cu    0.01000    0.06576    0.07096
 43 Cu   -0.00995   -0.00083    0.08736
 44 Cu    0.01068   -0.01028   -0.16781
 45 Cu    0.01197    0.03478   -0.17985
 46 Cu   -0.00505    0.03986   -0.17352
 47 Cu    0.00273   -0.00036   -0.04113
 48 Cu   -0.01014    0.01005    0.16236
 49 Cu    0.00574   -0.03849    0.16854
 50 Cu    0.01068   -0.07215   -0.07295
 51 Cu    0.01074    0.00084   -0.08219
 52 Cu   -0.00611   -0.00567   -0.04147
 53 Cu    0.00882   -0.00612    0.01570
 54 Cu    0.00120   -0.00031    0.02988
 55 Cu   -0.00370    0.03805    0.00648
 56 Cu    0.00454    0.06025   -0.05537
 57 Cu   -0.01464    0.00406    0.11998
 58 Cu   -0.16182   -0.00006    0.21592
 59 Cu    0.00487   -0.14173   -0.24120
 60 Cu   -0.16167   -0.00464   -0.21425
 61 Cu    0.01218    0.02981    0.17192
 62 Cu    0.01307    0.06892   -0.06795
 63 Cu   -0.01798   -0.00089   -0.11371
 64 Cu   -0.00369    0.00759   -0.03069
 65 Cu    0.00604    0.00460    0.00883
 66 Cu   -0.00053    0.00043    0.04235
 67 Cu    0.00068   -0.03808   -0.00024
 68 Cu    0.00155   -0.06174   -0.05246
 69 Cu    0.01100   -0.00175    0.08956
 70 Cu   -0.01239    0.00438   -0.17075
 71 Cu   -0.00433    0.14129   -0.23657
 72 Cl    0.21721   -0.00729    0.06367
 73 Cl   -0.22179    0.00605    0.06156
 74 Cl   -0.00901   -0.00482   -0.00321
 75 Cl   -0.21706    0.00725   -0.06229
 76 Cl    0.22182   -0.00604   -0.06005
 77 Cl    0.00909    0.00484    0.00370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885685   -0.009423    9.919339    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.599671    1.850283   11.296667    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202947    1.850362   11.312429    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277581    0.019317    9.962101    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276940    0.012805   12.561904    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202479    1.850112   13.933432    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586301    1.850360   13.914443    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895503   -0.001544   12.570936    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893087    0.002081   15.220289    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582111    1.852017   16.544044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202669    1.851945   16.553430    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277583   -0.001535   15.210302    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278803   -0.000676   17.839363    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203780    1.852914   19.177335    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584978    1.852825   19.173660    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894289    0.001455   17.843156    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894680   -0.000075   20.453837    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587140    1.849193   21.823280    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202129    1.849228   21.824208    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.274254    0.000814   20.466343    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.251149    0.000526   23.124730    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.210657    1.841878   24.471557    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.579065    1.843012   24.473107    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894558    0.000718   23.070519    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.886046    3.709486    9.922356    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.559861    5.551593   11.268600    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202441    5.550783   11.323341    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.279329    3.681465    9.961484    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278064    3.687994   12.563017    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202339    5.551583   13.939222    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.583306    5.551762   13.925958    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894923    3.702324   12.569052    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893159    3.698583   15.215573    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587621    5.550162   16.553002    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202615    5.550042   16.549794    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277674    3.702560   15.213736    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.273827    3.701733   17.848355    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203845    5.549420   19.172659    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585006    5.549242   19.176804    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894241    3.699557   17.839443    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894520    3.701379   20.459514    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586209    5.553275   21.824293    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.201543    5.552984   21.822340    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277682    3.700285   20.478087    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.290704    3.700836   23.097600    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.211027    5.561063   24.474597    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.578248    5.559741   24.471978    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894116    3.701135   23.081413    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.806365    1.850668   11.296300    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.518562   -0.008094    9.921901    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.510864   -0.001826   12.568990    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819315    1.851215   13.914945    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823054    1.849749   16.544622    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511928    0.002257   15.216145    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509256    0.001336   17.839913    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819259    1.848905   19.179199    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819008    1.863600   21.830226    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.513690   -0.000260   20.466983    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.537241   -0.000093   23.125221    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.817462    1.870032   24.432536    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.845785    5.550969   11.269066    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.517757    3.708352    9.920776    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.509928    3.702358   12.570002    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822769    5.550685   13.926591    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818120    5.552192   16.553534    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511953    3.698672   15.219305    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514801    3.699487   17.848932    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819352    5.553063   19.182605    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820130    5.538602   21.831338    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510677    3.701138   20.478591    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.497302    3.701215   23.097271    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819217    5.532194   24.431908    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.747897    3.707892   25.927710    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.044637    3.699768   25.926186    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.890619   -0.000407   25.931304    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.348414    1.843635    8.465134    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.052245    1.851671    8.466667    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.206240    5.551964    8.461868    ( 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 01:00:11 -5675.983796  -2.36
iter:   2 01:01:32 -5675.033944  -2.55  -2.24
iter:   3 01:02:46 -5674.638098  -3.66  -2.52
iter:   4 01:03:59 -5674.741651c -3.81  -2.80
iter:   5 01:05:21 -5674.569454c -3.76  -2.70
iter:   6 01:06:36 -5674.559889c -4.64  -3.12
iter:   7 01:08:02 -5674.557429c -4.56  -3.32
iter:   8 01:09:15 -5674.557244c -5.35  -3.55
iter:   9 01:10:44 -5674.556701c -5.35  -3.63
iter:  10 01:11:57 -5674.556424c -6.03  -3.79
iter:  11 01:13:17 -5674.556123c -6.19  -3.88
iter:  12 01:14:34 -5674.556293c -5.26  -3.93
iter:  13 01:15:46 -5674.556084c -7.01  -4.13c
iter:  14 01:17:10 -5674.555891c -6.29  -4.24c
iter:  15 01:18:22 -5674.555796c -6.30  -4.44c
iter:  16 01:19:36 -5674.555780c -7.17  -4.50c
iter:  17 01:20:47 -5674.555813c -7.32  -4.54c
iter:  18 01:21:59 -5674.555769c -7.16  -4.42c
iter:  19 01:23:19 -5674.555770c -7.28  -4.76c
iter:  20 01:24:37 -5674.555767c -8.53c -4.97c

Converged after 20 iterations.

Dipole moment: (-74.724214, -0.510543, 0.001919) |e|*Ang

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

Kinetic:       +551.410347
Potential:     -608.326092
External:        +0.000000
XC:            -5616.193866
Entropy (-ST):   -0.707096
Local:           -1.092609
--------------------------
Free energy:   -5674.909315
Extrapolated:  -5674.555767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.71871    1.14951
  0   416      0.80716    0.71640
  0   417      0.92025    0.30526
  0   418      0.93517    0.26865

  1   415      0.25798    1.98534
  1   416      0.44574    1.90792
  1   417      0.49591    1.85234
  1   418      0.64523    1.47619


Fermi level: 0.74884

No gap

Forces in eV/Ang:
  0 Cu   -0.01458    0.02360    0.08126
  1 Cu    0.00175   -0.00120    0.07490
  2 Cu   -0.00036   -0.00005    0.03420
  3 Cu    0.00054   -0.07757    0.17408
  4 Cu   -0.00151   -0.02823    0.03390
  5 Cu    0.00183    0.00043   -0.03560
  6 Cu    0.01971    0.00020   -0.02669
  7 Cu    0.00604   -0.05195   -0.02760
  8 Cu   -0.00298   -0.00794   -0.01557
  9 Cu    0.00164    0.00169   -0.02295
 10 Cu    0.00277    0.00211   -0.01819
 11 Cu    0.00029    0.00865   -0.00850
 12 Cu   -0.00396   -0.00147    0.02476
 13 Cu    0.00365   -0.00800    0.02030
 14 Cu   -0.00314   -0.00776    0.01319
 15 Cu   -0.00173    0.00191    0.01935
 16 Cu   -0.00101    0.00074    0.06786
 17 Cu    0.00486   -0.05283    0.02948
 18 Cu   -0.00545   -0.05230    0.03770
 19 Cu   -0.00324   -0.00040    0.07303
 20 Cu    0.03525    0.00210    0.10227
 21 Cu    0.01359    0.02090   -0.07313
 22 Cu   -0.01381    0.02522   -0.08139
 23 Cu    0.00026   -0.00073    0.12260
 24 Cu   -0.01344   -0.02133    0.07079
 25 Cu    0.03583   -0.00012   -0.10533
 26 Cu    0.00014    0.00071   -0.12604
 27 Cu   -0.00191    0.07847    0.17749
 28 Cu   -0.00084    0.02872    0.03582
 29 Cu    0.00150   -0.00078   -0.06667
 30 Cu   -0.00478   -0.00091   -0.07410
 31 Cu    0.00592    0.05201   -0.03709
 32 Cu   -0.00341    0.00805   -0.01977
 33 Cu   -0.00605   -0.00195   -0.02889
 34 Cu    0.00207   -0.00193   -0.01920
 35 Cu    0.00038   -0.00881   -0.00833
 36 Cu    0.00408    0.00101    0.01815
 37 Cu    0.00323    0.00791    0.01607
 38 Cu   -0.00274    0.00838    0.01413
 39 Cu   -0.00247   -0.00210    0.01857
 40 Cu   -0.00136   -0.00040    0.03701
 41 Cu    0.00432    0.05291    0.03203
 42 Cu   -0.00557    0.05228    0.02818
 43 Cu    0.02066    0.00085    0.02545
 44 Cu    0.00199   -0.00338   -0.07733
 45 Cu    0.01471   -0.02320   -0.08367
 46 Cu   -0.01184   -0.02031   -0.07819
 47 Cu    0.00049    0.00007   -0.03673
 48 Cu   -0.00196    0.00334    0.07429
 49 Cu    0.01175    0.02081    0.07586
 50 Cu   -0.00401   -0.05269   -0.03151
 51 Cu   -0.02034   -0.00081   -0.02424
 52 Cu   -0.00368   -0.00093   -0.01816
 53 Cu    0.00315   -0.00843   -0.01367
 54 Cu    0.00651    0.00191    0.02911
 55 Cu   -0.00003    0.00898    0.00887
 56 Cu    0.00113   -0.02870   -0.03485
 57 Cu    0.00533    0.00088    0.07574
 58 Cu   -0.03561    0.00011    0.10340
 59 Cu    0.00182   -0.07895   -0.17954
 60 Cu   -0.03522   -0.00205   -0.10437
 61 Cu    0.01360   -0.02571    0.07909
 62 Cu   -0.00457    0.05262   -0.02889
 63 Cu    0.00349    0.00036   -0.07134
 64 Cu    0.00428    0.00138   -0.02454
 65 Cu    0.00357    0.00781   -0.01275
 66 Cu   -0.00133   -0.00166    0.02296
 67 Cu    0.00009   -0.00879    0.00910
 68 Cu    0.00178    0.02820   -0.03298
 69 Cu   -0.01933   -0.00019    0.02797
 70 Cu   -0.00136    0.00122   -0.07785
 71 Cu   -0.00071    0.07807   -0.17613
 72 Cl    0.20528   -0.00610   -0.01388
 73 Cl   -0.20956    0.00555   -0.01566
 74 Cl   -0.00906   -0.00447   -0.01631
 75 Cl   -0.20523    0.00610    0.01732
 76 Cl    0.20963   -0.00553    0.01914
 77 Cl    0.00904    0.00447    0.01932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884200   -0.013365    9.939846    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.601065    1.849779   11.316033    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202663    1.850416   11.316963    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.278054    0.003108    9.989520    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276809    0.020022   12.568499    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202674    1.850436   13.928209    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585009    1.850558   13.904525    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894420   -0.009367   12.562907    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892144    0.001613   15.221784    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582160    1.851988   16.539076    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203444    1.851841   16.549686    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277549    0.002897   15.210457    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279307   -0.001565   17.842981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204979    1.852339   19.177660    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584263    1.852290   19.172719    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893763    0.001319   17.844962    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894319    0.000263   20.467400    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585562    1.841226   21.831480    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203225    1.841432   21.833769    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276495    0.000915   20.480301    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.270043    0.001090   23.149713    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.211653    1.837342   24.451931    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.577674    1.839352   24.452327    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894517    0.000426   23.089688    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.884974    3.713871    9.941379    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.578927    5.551592   11.243138    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202505    5.551064   11.303746    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278758    3.697731    9.989439    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277607    3.680952   12.569958    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202773    5.551251   13.926309    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585026    5.551292   13.912468    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893909    3.710226   12.559777    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892018    3.699169   15.215421    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587497    5.550177   16.549481    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203198    5.550155   16.548068    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278160    3.698130   15.213105    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.274620    3.702400   17.853256    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204849    5.549877   19.171241    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.583974    5.549953   19.175050    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893534    3.699682   17.843209    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894403    3.701051   20.465555    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584935    5.561624   21.833079    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202716    5.560693   21.830647    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276512    3.700187   20.488335    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.291951    3.699630   23.077926    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.212429    5.565154   24.453471    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.577658    5.564428   24.451593    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894436    3.701092   23.076607    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.805180    1.851847   11.315334    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.519234   -0.012620    9.941701    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.512118   -0.010284   12.560452    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820579    1.851313   13.905304    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822337    1.849084   16.539755    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512962    0.001540   15.217992    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509396    0.001298   17.843421    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818824    1.853366   19.179954    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819541    1.870660   21.823720    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511970    0.000217   20.481057    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.518260   -0.000100   23.150542    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.818034    1.853401   24.404249    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.826822    5.550425   11.243940    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.519184    3.711859    9.940972    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511462    3.710438   12.562048    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820656    5.550581   13.913253    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817687    5.553082   16.549932    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512660    3.699210   15.220345    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514738    3.699538   17.853902    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819431    5.548600   19.182571    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820312    5.531367   21.825173    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511970    3.700933   20.489096    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.495854    3.701729   23.077253    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.818709    5.548774   24.404164    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.773332    3.707037   25.935246    ( 0.0000,  0.0000,  0.0000)
  73 Cl     5.018664    3.700476   25.933474    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.889563   -0.000972   25.930986    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.322996    1.844485    8.457760    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.078222    1.850963    8.459555    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.207305    5.552530    8.462244    ( 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 01:26:32 -5677.003219  -2.15
iter:   2 01:27:52 -5675.455284  -2.31  -2.12
iter:   3 01:29:07 -5674.723349  -3.42  -2.40
iter:   4 01:30:23 -5674.929517  -3.57  -2.71
iter:   5 01:31:39 -5674.627125c -3.58  -2.57
iter:   6 01:32:56 -5674.608649c -4.46  -2.98
iter:   7 01:34:15 -5674.603571c -4.32  -3.19
iter:   8 01:35:28 -5674.603484c -5.09  -3.44
iter:   9 01:36:42 -5674.602579c -5.23  -3.52
iter:  10 01:37:55 -5674.602137c -5.72  -3.65
iter:  11 01:39:18 -5674.601642c -5.93  -3.76
iter:  12 01:41:05 -5674.601731c -5.11  -3.81
iter:  13 01:42:22 -5674.601390c -6.75  -4.01c
iter:  14 01:43:34 -5674.601220c -6.19  -4.13c
iter:  15 01:44:49 -5674.601088c -6.17  -4.27c
iter:  16 01:46:08 -5674.601057c -6.80  -4.32c
iter:  17 01:47:22 -5674.601129c -6.85  -4.37c
iter:  18 01:48:35 -5674.601030c -7.18  -4.25c
iter:  19 01:49:52 -5674.601040c -6.82  -4.56c
iter:  20 01:51:04 -5674.601031c -8.23c -4.75c

Converged after 20 iterations.

Dipole moment: (-74.701619, 0.614480, 0.000158) |e|*Ang

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

Kinetic:       +551.461711
Potential:     -608.429388
External:        +0.000000
XC:            -5616.206060
Entropy (-ST):   -0.707797
Local:           -1.073396
--------------------------
Free energy:   -5674.954930
Extrapolated:  -5674.601031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.67542    1.13564
  0   416      0.75420    0.74812
  0   417      0.87341    0.30710
  0   418      0.89185    0.26218

  1   415      0.21146    1.98540
  1   416      0.40107    1.90662
  1   417      0.45075    1.85101
  1   418      0.59512    1.49143


Fermi level: 0.70271

No gap

Forces in eV/Ang:
  0 Cu   -0.01644    0.10357   -0.04724
  1 Cu   -0.01035    0.00285   -0.04539
  2 Cu    0.00237   -0.00068    0.03197
  3 Cu   -0.00384    0.00339    0.08758
  4 Cu   -0.00213   -0.13720    0.01366
  5 Cu    0.00201   -0.00253   -0.02559
  6 Cu    0.06073   -0.00180    0.05323
  7 Cu    0.02578   -0.03263    0.03117
  8 Cu    0.00401   -0.01289   -0.05179
  9 Cu    0.00331    0.00393    0.00265
 10 Cu   -0.00221    0.00565   -0.00085
 11 Cu    0.00112   -0.02814   -0.02064
 12 Cu   -0.01432    0.00635    0.01682
 13 Cu   -0.00520   -0.01183    0.04483
 14 Cu    0.00101   -0.01173    0.04228
 15 Cu    0.00189    0.00560    0.02452
 16 Cu    0.00170   -0.00193    0.01088
 17 Cu    0.02840   -0.03252   -0.02811
 18 Cu   -0.02446   -0.03329   -0.02420
 19 Cu   -0.03078   -0.00213    0.01666
 20 Cu   -0.11309   -0.00178   -0.04251
 21 Cu    0.01868    0.10339    0.05526
 22 Cu   -0.01534    0.10382    0.04894
 23 Cu    0.00084    0.00180    0.06710
 24 Cu   -0.01832   -0.10282   -0.05494
 25 Cu   -0.11389   -0.00049    0.04289
 26 Cu   -0.00055   -0.00174   -0.06806
 27 Cu    0.00208   -0.00248    0.08917
 28 Cu    0.00300    0.13666    0.01396
 29 Cu   -0.00148    0.00182   -0.01270
 30 Cu   -0.02896    0.00303   -0.02217
 31 Cu    0.02475    0.03182    0.02342
 32 Cu    0.00519    0.01191   -0.04365
 33 Cu   -0.01233   -0.00438   -0.02598
 34 Cu   -0.00170   -0.00541   -0.02305
 35 Cu   -0.00445    0.02783   -0.01178
 36 Cu    0.00067   -0.00502   -0.01094
 37 Cu   -0.00401    0.01283    0.05360
 38 Cu    0.00558    0.01123    0.05300
 39 Cu    0.00225   -0.00586    0.00323
 40 Cu   -0.00182    0.00260    0.02283
 41 Cu    0.02360    0.02840   -0.02850
 42 Cu   -0.02554    0.03419   -0.03215
 43 Cu    0.06150    0.00311   -0.05786
 44 Cu   -0.00776    0.00572    0.04533
 45 Cu    0.01681   -0.10417    0.04754
 46 Cu   -0.01955   -0.10362    0.05208
 47 Cu   -0.00244    0.00062   -0.03107
 48 Cu    0.00739   -0.00549   -0.04267
 49 Cu    0.01883    0.10306   -0.05205
 50 Cu   -0.02289   -0.02705    0.02768
 51 Cu   -0.06178   -0.00303    0.05550
 52 Cu   -0.00056    0.00514    0.01250
 53 Cu   -0.00474   -0.01137   -0.05153
 54 Cu    0.01303    0.00452    0.02787
 55 Cu    0.00470   -0.02782    0.01347
 56 Cu   -0.00319   -0.13737   -0.01532
 57 Cu    0.02974   -0.00312    0.02145
 58 Cu    0.11315    0.00055   -0.04398
 59 Cu   -0.00179    0.00392   -0.08887
 60 Cu    0.11427    0.00165    0.04133
 61 Cu    0.01484   -0.10331   -0.04888
 62 Cu   -0.02747    0.03115    0.02733
 63 Cu    0.03047    0.00206   -0.01752
 64 Cu    0.01442   -0.00648   -0.01498
 65 Cu   -0.00007    0.01191   -0.04090
 66 Cu   -0.00252   -0.00409   -0.00099
 67 Cu   -0.00077    0.02818    0.02240
 68 Cu    0.00219    0.13790   -0.01502
 69 Cu   -0.05971    0.00187   -0.05547
 70 Cu    0.01151   -0.00292    0.04789
 71 Cu    0.00435   -0.00485   -0.08732
 72 Cl    0.19070   -0.00473   -0.12613
 73 Cl   -0.19447    0.00497   -0.12709
 74 Cl   -0.00909   -0.00390   -0.04729
 75 Cl   -0.19065    0.00477    0.12559
 76 Cl    0.19444   -0.00497    0.12657
 77 Cl    0.00905    0.00392    0.04794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881425   -0.002260    9.936605    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.601878    1.849794   11.322526    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202741    1.850305   11.326782    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277901   -0.001784   10.010939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276516    0.011572   12.569642    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202998    1.850326   13.924728    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591290    1.850462   13.905434    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.896651   -0.016983   12.558568    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892066   -0.000069   15.216207    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582554    1.852431   16.537788    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203570    1.852448   16.548991    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277703    0.002721   15.206906    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278098   -0.001501   17.845365    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205070    1.850763   19.183969    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583871    1.850693   19.177646    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893749    0.001904   17.847125    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894337    0.000239   20.473482    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587839    1.833567   21.836457    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.201190    1.833747   21.840147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.273620    0.000721   20.487758    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.267084    0.001230   23.157729    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.214406    1.848141   24.456840    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.575303    1.850606   24.455770    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894632    0.000454   23.105791    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.882202    3.703050    9.936268    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.576037    5.551631   11.234974    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202435    5.551038   11.287391    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278924    3.702764   10.011303    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277782    3.689426   12.571466    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202821    5.551268   13.920339    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.582085    5.551417   13.904599    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896019    3.717819   12.553461    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891961    3.700755   15.209293    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586217    5.549647   16.546031    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203266    5.549579   16.546070    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277821    3.698271   15.210262    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275061    3.702363   17.853470    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204962    5.551551   19.177012    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584066    5.551551   19.180876    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893452    3.699064   17.844133    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894145    3.701165   20.469134    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586834    5.569115   21.838532    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.200559    5.568405   21.835024    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.282931    3.700476   20.487040    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.292989    3.699613   23.071348    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.215184    5.554068   24.456501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.575006    5.553592   24.455699    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894375    3.701203   23.066792    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.804146    1.851874   11.321921    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.521851   -0.001750    9.937368    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.510286   -0.017698   12.555039    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.814190    1.851030   13.906639    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821953    1.849133   16.539696    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512961   -0.000073   15.212341    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510760    0.001834   17.847038    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819219    1.853247   19.183003    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819395    1.862134   21.822283    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.515000    0.000087   20.489111    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.521130   -0.000136   23.158577    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.817888    1.848342   24.382319    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.829866    5.550283   11.235784    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.521521    3.700571    9.937309    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.509263    3.718018   12.557115    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823567    5.550768   13.905986    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818945    5.553006   16.547724    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513149    3.700822   15.215586    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514420    3.699088   17.855342    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819341    5.548758   19.186334    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820646    5.539866   21.824102    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.505791    3.701031   20.488232    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.495130    3.701712   23.070747    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.818885    5.553694   24.382677    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.813269    3.706155   25.909226    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.978049    3.701437   25.907217    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.888038   -0.001753   25.911572    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.283068    1.845369    8.483775    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.118836    1.849999    8.485815    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.208832    5.553318    8.481751    ( 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 01:53:01 -5676.700141  -2.39
iter:   2 01:54:13 -5675.333488  -2.34  -2.15
iter:   3 01:55:25 -5674.680021  -3.48  -2.47
iter:   4 01:56:38 -5674.671954  -4.26  -3.01
iter:   5 01:57:50 -5674.695025c -4.14  -3.11
iter:   6 01:59:02 -5674.663564c -4.72  -3.05
iter:   7 02:00:23 -5674.659821c -5.09  -3.41
iter:   8 02:01:37 -5674.659793c -5.20  -3.55
iter:   9 02:02:50 -5674.660239c -5.25  -3.67
iter:  10 02:04:01 -5674.659486c -6.13  -3.78
iter:  11 02:05:13 -5674.659112c -6.02  -3.93
iter:  12 02:06:28 -5674.659132c -5.79  -4.07c
iter:  13 02:07:40 -5674.659096c -6.52  -4.19c
iter:  14 02:08:51 -5674.658976c -6.98  -4.22c
iter:  15 02:10:06 -5674.658989c -6.79  -4.40c
iter:  16 02:11:19 -5674.658977c -7.06  -4.57c
iter:  17 02:12:33 -5674.658980c -7.75c -4.78c

Converged after 17 iterations.

Dipole moment: (-74.166387, 0.977768, 0.000126) |e|*Ang

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

Kinetic:       +554.645300
Potential:     -610.964560
External:        +0.000000
XC:            -5616.939345
Entropy (-ST):   -0.708031
Local:           -1.046359
--------------------------
Free energy:   -5675.012995
Extrapolated:  -5674.658980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.70747    1.12941
  0   416      0.78605    0.74314
  0   417      0.90493    0.30521
  0   418      0.92450    0.25796

  1   415      0.24575    1.98488
  1   416      0.42700    1.91085
  1   417      0.48357    1.84819
  1   418      0.62215    1.50557


Fermi level: 0.73350

No gap

Forces in eV/Ang:
  0 Cu   -0.00551    0.06684   -0.00558
  1 Cu   -0.03419    0.00208   -0.01991
  2 Cu    0.00161   -0.00071    0.02176
  3 Cu   -0.00356    0.00909    0.05044
  4 Cu   -0.00077   -0.08437    0.04367
  5 Cu    0.00076   -0.00089   -0.01288
  6 Cu    0.02174   -0.00074    0.03503
  7 Cu    0.01394   -0.01694    0.03337
  8 Cu    0.00668   -0.01291   -0.02688
  9 Cu    0.00262   -0.00071    0.01141
 10 Cu   -0.00163   -0.00004   -0.00447
 11 Cu    0.00070   -0.02191   -0.00428
 12 Cu   -0.00417    0.00439    0.00768
 13 Cu   -0.00719   -0.01268    0.02314
 14 Cu    0.00445   -0.01230    0.02457
 15 Cu    0.00163    0.00003    0.01391
 16 Cu    0.00124   -0.00075    0.00003
 17 Cu    0.01554   -0.01707   -0.03411
 18 Cu   -0.01328   -0.01729   -0.03431
 19 Cu   -0.00827   -0.00091   -0.01676
 20 Cu   -0.05045   -0.00238   -0.06214
 21 Cu    0.00796    0.06767    0.01259
 22 Cu   -0.00503    0.06805    0.00906
 23 Cu    0.00036    0.00118    0.06572
 24 Cu   -0.00749   -0.06684   -0.01113
 25 Cu   -0.05114    0.00021    0.06105
 26 Cu   -0.00031   -0.00115   -0.06568
 27 Cu    0.00086   -0.00911    0.05096
 28 Cu    0.00142    0.08312    0.04464
 29 Cu   -0.00112    0.00069   -0.00300
 30 Cu   -0.00668    0.00140    0.01060
 31 Cu    0.01350    0.01663    0.03298
 32 Cu    0.00750    0.01257   -0.02247
 33 Cu   -0.00239    0.00067   -0.00898
 34 Cu   -0.00141    0.00007   -0.01297
 35 Cu   -0.00298    0.02151   -0.00320
 36 Cu    0.00064   -0.00338   -0.01285
 37 Cu   -0.00641    0.01301    0.02795
 38 Cu    0.00757    0.01212    0.02579
 39 Cu    0.00178   -0.00005    0.00592
 40 Cu   -0.00058    0.00093    0.00992
 41 Cu    0.01306    0.01467   -0.03421
 42 Cu   -0.01376    0.01765   -0.03470
 43 Cu    0.02191    0.00097   -0.04070
 44 Cu   -0.03252    0.00542    0.01932
 45 Cu    0.00601   -0.06772    0.00702
 46 Cu   -0.00793   -0.06700    0.01035
 47 Cu   -0.00157    0.00066   -0.02151
 48 Cu    0.03228   -0.00527   -0.01704
 49 Cu    0.00761    0.06612   -0.00916
 50 Cu   -0.01250   -0.01407    0.03299
 51 Cu   -0.02177   -0.00096    0.03849
 52 Cu   -0.00045    0.00343    0.01383
 53 Cu   -0.00692   -0.01203   -0.02488
 54 Cu    0.00298   -0.00059    0.01057
 55 Cu    0.00331   -0.02176    0.00406
 56 Cu   -0.00132   -0.08337   -0.04632
 57 Cu    0.00742   -0.00145   -0.01245
 58 Cu    0.05096   -0.00017   -0.06175
 59 Cu   -0.00041    0.01066   -0.05051
 60 Cu    0.05107    0.00229    0.06133
 61 Cu    0.00489   -0.06719   -0.00787
 62 Cu   -0.01486    0.01646    0.03293
 63 Cu    0.00798    0.00091    0.01472
 64 Cu    0.00430   -0.00445   -0.00617
 65 Cu   -0.00378    0.01223   -0.02368
 66 Cu   -0.00197    0.00062   -0.01022
 67 Cu   -0.00032    0.02217    0.00520
 68 Cu    0.00101    0.08463   -0.04534
 69 Cu   -0.02116    0.00078   -0.03718
 70 Cu    0.03499   -0.00211    0.02216
 71 Cu    0.00420   -0.01067   -0.05000
 72 Cl    0.13452   -0.00636    0.01516
 73 Cl   -0.13874    0.00414    0.01395
 74 Cl   -0.00947   -0.00353    0.01371
 75 Cl   -0.13436    0.00640   -0.01500
 76 Cl    0.13856   -0.00410   -0.01385
 77 Cl    0.00942    0.00354   -0.01265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.878577    0.013742    9.939564    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.596881    1.849968   11.329896    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202945    1.850128   11.338095    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277378   -0.007644   10.039496    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276201   -0.003648   12.579574    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203353    1.850247   13.919472    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.597505    1.850366   13.908340    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.899708   -0.026458   12.558441    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892876   -0.003356   15.209288    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583224    1.852482   16.537686    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203623    1.852666   16.546814    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277899    0.000603   15.204228    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277062   -0.001082   17.848789    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204278    1.847534   19.191429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584196    1.847524   19.184128    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893849    0.002113   17.850830    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894434    0.000232   20.480793    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.591016    1.823998   21.836855    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.198357    1.824186   21.841736    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.271575    0.000509   20.492883    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.264064    0.001091   23.159624    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.217495    1.863935   24.456342    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.572831    1.867000   24.453480    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894744    0.000559   23.132021    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.879156    3.687337    9.936733    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.573012    5.551717   11.232643    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202360    5.550934   11.260915    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.279000    3.708706   10.040356    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277960    3.704493   12.581923    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202804    5.551264   13.912783    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.580097    5.551549   13.898338    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898957    3.727268   12.551768    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892849    3.703970   15.202090    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585239    5.549537   16.541923    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203254    5.549383   16.542627    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277292    3.700300   15.207810    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275669    3.702050   17.852786    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204243    5.554850   19.184226    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585091    5.554746   19.187678    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893473    3.698833   17.846668    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893884    3.701252   20.474208    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.589513    5.578354   21.839423    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.197603    5.578001   21.835034    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.289281    3.700736   20.483041    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.288341    3.700112   23.063736    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.218076    5.537974   24.453495    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.572125    5.537936   24.454125    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894202    3.701376   23.055434    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.808779    1.851396   11.329715    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.524692    0.013827    9.938856    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.507729   -0.026843   12.554043    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.807922    1.850775   13.910486    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821436    1.849460   16.540628    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512095   -0.003257   15.205806    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511890    0.001953   17.851492    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819856    1.851195   19.185735    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819282    1.847014   21.811719    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.517165   -0.000054   20.495331    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.524155   -0.000218   23.160692    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.817898    1.842530   24.353211    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.833006    5.550411   11.233645    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.523967    3.684256    9.939514    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.506226    3.727493   12.556617    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825627    5.550976   13.900804    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820056    5.552571   16.544647    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512985    3.703984   15.209366    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513895    3.699027   17.855716    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819260    5.550901   19.189305    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.821045    5.555140   21.814065    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.499722    3.701132   20.485180    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.500285    3.701535   23.063540    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819515    5.559421   24.354066    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.867106    3.704293   25.898723    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.922935    3.702907   25.896289    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.885230   -0.002980   25.901068    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.229270    1.847238    8.494359    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.173918    1.848534    8.496820    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.211637    5.554553    8.492509    ( 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 02:14:29 -5675.399447  -2.43
iter:   2 02:15:42 -5674.906210  -2.87  -2.40
iter:   3 02:16:54 -5674.743635  -3.90  -2.68
iter:   4 02:18:11 -5674.830724c -3.85  -2.84
iter:   5 02:19:49 -5674.708661c -3.92  -2.74
iter:   6 02:21:13 -5674.698158c -4.49  -3.21
iter:   7 02:22:26 -5674.697481c -5.01  -3.47
iter:   8 02:23:39 -5674.697219c -5.58  -3.57
iter:   9 02:24:51 -5674.697692c -5.22  -3.67
iter:  10 02:26:05 -5674.697400c -6.32  -3.90
iter:  11 02:27:16 -5674.697343c -5.82  -3.92
iter:  12 02:28:29 -5674.696581c -5.92  -3.85
iter:  13 02:29:42 -5674.696667c -6.19  -4.18c
iter:  14 02:30:55 -5674.696619c -6.87  -4.37c
iter:  15 02:32:08 -5674.696587c -7.33  -4.50c
iter:  16 02:33:20 -5674.696539c -6.69  -4.56c
iter:  17 02:34:41 -5674.696549c -7.07  -4.62c
iter:  18 02:36:07 -5674.696551c -7.67c -4.64c

Converged after 18 iterations.

Dipole moment: (-73.461233, 1.655258, 0.000624) |e|*Ang

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

Kinetic:       +556.862443
Potential:     -612.699504
External:        +0.000000
XC:            -5617.476956
Entropy (-ST):   -0.708624
Local:           -1.028222
--------------------------
Free energy:   -5675.050863
Extrapolated:  -5674.696551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.71450    1.11875
  0   416      0.79032    0.74591
  0   417      0.90683    0.31296
  0   418      0.92820    0.26059

  1   415      0.25422    1.98433
  1   416      0.42525    1.91632
  1   417      0.48984    1.84620
  1   418      0.62488    1.51348


Fermi level: 0.73836

No gap

Forces in eV/Ang:
  0 Cu   -0.00009    0.02711    0.00703
  1 Cu   -0.03116    0.00108    0.02400
  2 Cu    0.00009    0.00022    0.02054
  3 Cu   -0.00162    0.03015   -0.00649
  4 Cu    0.00095    0.00713    0.04580
  5 Cu   -0.00031    0.00051    0.00980
  6 Cu   -0.01990    0.00010    0.01210
  7 Cu   -0.00119    0.01211    0.01551
  8 Cu    0.00384   -0.00321    0.00889
  9 Cu    0.00375   -0.00418    0.01466
 10 Cu   -0.00173   -0.00473   -0.00409
 11 Cu   -0.00020   -0.00448    0.02128
 12 Cu    0.00534   -0.00163   -0.01188
 13 Cu   -0.00310   -0.00356   -0.01157
 14 Cu    0.00456   -0.00327   -0.00310
 15 Cu    0.00211   -0.00452   -0.00722
 16 Cu   -0.00009    0.00009   -0.00652
 17 Cu   -0.00199    0.01181   -0.01801
 18 Cu    0.00089    0.01204   -0.02156
 19 Cu    0.01832   -0.00021   -0.06079
 20 Cu    0.02949   -0.00080   -0.07315
 21 Cu    0.00204    0.02929   -0.00369
 22 Cu    0.00016    0.02844   -0.00307
 23 Cu    0.00041    0.00122    0.04038
 24 Cu   -0.00165   -0.02863    0.00594
 25 Cu    0.02887    0.00006    0.07003
 26 Cu   -0.00020   -0.00122   -0.03965
 27 Cu   -0.00119   -0.03105   -0.00609
 28 Cu   -0.00143   -0.00832    0.04539
 29 Cu    0.00025   -0.00006    0.00366
 30 Cu    0.01861   -0.00022    0.05740
 31 Cu   -0.00093   -0.01168    0.02062
 32 Cu    0.00377    0.00339    0.01028
 33 Cu    0.00754    0.00448    0.01767
 34 Cu   -0.00177    0.00452    0.00606
 35 Cu    0.00131    0.00431    0.01462
 36 Cu    0.00184    0.00188   -0.00941
 37 Cu   -0.00318    0.00336   -0.01009
 38 Cu    0.00336    0.00340   -0.01075
 39 Cu    0.00210    0.00473    0.00320
 40 Cu    0.00056   -0.00053   -0.01224
 41 Cu   -0.00009   -0.01119   -0.01982
 42 Cu    0.00115   -0.01244   -0.01622
 43 Cu   -0.02008   -0.00021   -0.01585
 44 Cu   -0.03049    0.00266   -0.02671
 45 Cu    0.00051   -0.02784   -0.00476
 46 Cu   -0.00078   -0.02844   -0.00156
 47 Cu    0.00014   -0.00025   -0.02183
 48 Cu    0.03085   -0.00266    0.02678
 49 Cu    0.00094    0.02750    0.00379
 50 Cu    0.00040    0.01083    0.01907
 51 Cu    0.02063    0.00016    0.01461
 52 Cu   -0.00153   -0.00198    0.00860
 53 Cu   -0.00314   -0.00323    0.00983
 54 Cu   -0.00719   -0.00446   -0.01811
 55 Cu   -0.00087   -0.00428   -0.01605
 56 Cu    0.00170    0.00899   -0.04648
 57 Cu   -0.01808    0.00024   -0.05978
 58 Cu   -0.02844   -0.00007   -0.06999
 59 Cu    0.00116    0.03212    0.00561
 60 Cu   -0.02957    0.00079    0.07294
 61 Cu    0.00001   -0.02749    0.00526
 62 Cu    0.00226   -0.01144    0.01732
 63 Cu   -0.01831    0.00030    0.05816
 64 Cu   -0.00507    0.00172    0.01127
 65 Cu   -0.00435    0.00311    0.00206
 66 Cu   -0.00336    0.00414   -0.01513
 67 Cu    0.00062    0.00445   -0.02257
 68 Cu   -0.00073   -0.00783   -0.04689
 69 Cu    0.02002   -0.00008   -0.01314
 70 Cu    0.03126   -0.00108   -0.02370
 71 Cu    0.00165   -0.03126    0.00606
 72 Cl    0.08231   -0.00637    0.09461
 73 Cl   -0.08698    0.00292    0.09420
 74 Cl   -0.00947   -0.00356    0.01131
 75 Cl   -0.08215    0.00638   -0.09138
 76 Cl    0.08678   -0.00286   -0.09108
 77 Cl    0.00943    0.00358   -0.00815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.876840    0.025757    9.942357    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.590863    1.850190   11.337269    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203056    1.850083   11.346766    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.276928   -0.007429   10.054818    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276142   -0.010805   12.590384    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203522    1.850258   13.917655    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.598582    1.850319   13.911249    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.901224   -0.030127   12.560069    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893662   -0.005376   15.206738    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584088    1.852040   16.539117    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203439    1.852250   16.545040    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277971   -0.000914   15.205574    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277083   -0.001116   17.849235    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203603    1.845507   19.193872    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584853    1.845561   19.187128    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894164    0.001716   17.851989    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894455    0.000230   20.484534    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592471    1.820240   21.835111    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196922    1.820461   21.840244    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.272749    0.000354   20.488575    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.266346    0.000966   23.152374    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.219582    1.876093   24.455250    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.571323    1.879379   24.451488    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894863    0.000779   23.151316    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.877135    3.675292    9.938054    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.575209    5.551744   11.239255    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202295    5.550715   11.241553    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278857    3.708432   10.056030    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277852    3.711442   12.592922    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202850    5.551263   13.908598    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581311    5.551594   13.901686    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900443    3.730975   12.553113    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893659    3.705973   15.199611    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585561    5.549982   16.541768    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203030    5.549788   16.541447    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277222    3.701754   15.208479    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276268    3.702164   17.851540    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203589    5.556892   19.186771    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585922    5.556742   19.189951    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893745    3.699243   17.848513    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893799    3.701243   20.475656    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.590960    5.582021   21.837679    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.196136    5.581694   21.833278    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.290420    3.700881   20.479143    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282596    3.700649   23.055860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.219885    5.525830   24.450927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.570315    5.525949   24.452755    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894137    3.701416   23.046558    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.814569    1.850867   11.337654    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.526500    0.025663    9.940428    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.506387   -0.030502   12.555658    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.806892    1.850628   13.914174    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820927    1.849341   16.541894    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511375   -0.005232   15.203550    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511692    0.001516   17.851756    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820037    1.849744   19.185027    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819454    1.840122   21.800553    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.516110   -0.000099   20.491698    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.522007   -0.000244   23.153962    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.818073    1.842990   24.337417    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.830780    5.550531   11.240730    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.525481    3.672028    9.941704    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.504880    3.731244   12.558244    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.824469    5.551140   13.904788    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820112    5.552609   16.544289    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512438    3.705928   15.206363    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513156    3.699458   17.854361    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819304    5.552418   19.187947    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.821174    5.562235   21.803088    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.498743    3.701185   20.482093    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.506398    3.701311   23.056248    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820014    5.559015   24.338632    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.906974    3.702511   25.904173    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.881789    3.704075   25.901474    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.882520   -0.004103   25.896399    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.189441    1.849027    8.489396    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.215026    1.847377    8.492108    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.214340    5.555681    8.497734    ( 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 02:38:03 -5674.958725  -2.84
iter:   2 02:39:15 -5674.823679  -3.34  -2.63
iter:   3 02:40:27 -5674.801817c -3.97  -2.81
iter:   4 02:41:40 -5674.730445c -4.46  -2.85
iter:   5 02:42:52 -5674.719131c -4.28  -3.10
iter:   6 02:44:20 -5674.716604c -4.86  -3.43
iter:   7 02:45:35 -5674.716189c -5.48  -3.67
iter:   8 02:46:50 -5674.716243c -5.29  -3.82
iter:   9 02:48:04 -5674.716252c -6.18  -4.00c
iter:  10 02:49:20 -5674.716092c -6.53  -4.17c
iter:  11 02:50:35 -5674.715953c -5.79  -4.22c
iter:  12 02:51:52 -5674.716010c -6.59  -4.41c
iter:  13 02:53:04 -5674.715911c -7.32  -4.28c
iter:  14 02:54:17 -5674.715869c -7.22  -4.56c
iter:  15 02:55:30 -5674.715852c -6.83  -4.63c
iter:  16 02:56:43 -5674.715845c -7.67c -4.79c

Converged after 16 iterations.

Dipole moment: (-73.041095, 1.658732, -0.001184) |e|*Ang

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

Kinetic:       +557.623381
Potential:     -613.307784
External:        +0.000000
XC:            -5617.655970
Entropy (-ST):   -0.708553
Local:           -1.021196
--------------------------
Free energy:   -5675.070122
Extrapolated:  -5674.715845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.70882    1.10913
  0   416      0.78147    0.75161
  0   417      0.89549    0.32288
  0   418      0.91721    0.26830

  1   415      0.24944    1.98388
  1   416      0.41379    1.91934
  1   417      0.48115    1.84770
  1   418      0.61819    1.51000


Fermi level: 0.73073

No gap

Forces in eV/Ang:
  0 Cu   -0.00468    0.00811    0.00783
  1 Cu   -0.01083    0.00028    0.03461
  2 Cu   -0.00023    0.00078    0.01227
  3 Cu    0.00038    0.02509   -0.01810
  4 Cu    0.00167    0.04047    0.02555
  5 Cu   -0.00093    0.00024    0.02693
  6 Cu   -0.02574   -0.00020    0.01405
  7 Cu   -0.00461    0.02329    0.00332
  8 Cu    0.00165    0.00832    0.02743
  9 Cu    0.00332   -0.00244    0.01304
 10 Cu   -0.00159   -0.00318   -0.00009
 11 Cu    0.00036    0.00897    0.03588
 12 Cu    0.00728   -0.00220   -0.02282
 13 Cu   -0.00060    0.00795   -0.03061
 14 Cu    0.00394    0.00791   -0.02061
 15 Cu    0.00199   -0.00303   -0.01277
 16 Cu    0.00004   -0.00019   -0.00398
 17 Cu   -0.00619    0.02322   -0.00396
 18 Cu    0.00439    0.02319   -0.00870
 19 Cu    0.01938   -0.00048   -0.06399
 20 Cu    0.04217    0.00004   -0.04899
 21 Cu    0.00561    0.01080   -0.00902
 22 Cu   -0.00390    0.00862   -0.00611
 23 Cu    0.00079    0.00134    0.01499
 24 Cu   -0.00578   -0.01076    0.00995
 25 Cu    0.04090   -0.00069    0.04622
 26 Cu   -0.00034   -0.00136   -0.01280
 27 Cu   -0.00225   -0.02616   -0.01804
 28 Cu   -0.00189   -0.04094    0.02356
 29 Cu    0.00022    0.00029    0.00496
 30 Cu    0.01895   -0.00023    0.06609
 31 Cu   -0.00412   -0.02286    0.00853
 32 Cu    0.00128   -0.00793    0.03044
 33 Cu    0.00907    0.00273    0.03205
 34 Cu   -0.00148    0.00292    0.01283
 35 Cu    0.00336   -0.00897    0.03151
 36 Cu    0.00179    0.00199   -0.00401
 37 Cu   -0.00098   -0.00836   -0.02793
 38 Cu    0.00158   -0.00797   -0.02637
 39 Cu    0.00218    0.00327   -0.00024
 40 Cu    0.00129   -0.00030   -0.02599
 41 Cu   -0.00282   -0.02140   -0.00654
 42 Cu    0.00486   -0.02365   -0.00345
 43 Cu   -0.02643    0.00037   -0.01334
 44 Cu   -0.00987    0.00084   -0.03676
 45 Cu    0.00454   -0.00819   -0.00687
 46 Cu   -0.00378   -0.00996   -0.00410
 47 Cu    0.00056   -0.00078   -0.01185
 48 Cu    0.01054   -0.00093    0.03656
 49 Cu    0.00453    0.00964    0.00505
 50 Cu    0.00267    0.02114    0.00634
 51 Cu    0.02691   -0.00045    0.01422
 52 Cu   -0.00134   -0.00211    0.00436
 53 Cu   -0.00155    0.00794    0.02596
 54 Cu   -0.00900   -0.00278   -0.03218
 55 Cu   -0.00289    0.00907   -0.03172
 56 Cu    0.00218    0.04091   -0.02387
 57 Cu   -0.01930    0.00028   -0.06580
 58 Cu   -0.04091    0.00065   -0.04526
 59 Cu    0.00236    0.02608    0.01858
 60 Cu   -0.04181   -0.00000    0.04983
 61 Cu    0.00456   -0.00831    0.00706
 62 Cu    0.00595   -0.02296    0.00360
 63 Cu   -0.01856    0.00057    0.06440
 64 Cu   -0.00681    0.00232    0.02271
 65 Cu   -0.00393   -0.00786    0.02025
 66 Cu   -0.00325    0.00250   -0.01293
 67 Cu    0.00002   -0.00909   -0.03609
 68 Cu   -0.00147   -0.04041   -0.02582
 69 Cu    0.02584    0.00016   -0.01313
 70 Cu    0.01031   -0.00029   -0.03459
 71 Cu   -0.00034   -0.02502    0.01865
 72 Cl    0.04631   -0.00534    0.10159
 73 Cl   -0.05130    0.00151    0.10197
 74 Cl   -0.00922   -0.00374   -0.01168
 75 Cl   -0.04605    0.00534   -0.10406
 76 Cl    0.05098   -0.00141   -0.10430
 77 Cl    0.00920    0.00376    0.00791

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.869890    0.073819    9.953528    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.566790    1.851079   11.366762    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203501    1.849902   11.381450    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.275129   -0.006566   10.116102    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.275903   -0.039433   12.633628    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204201    1.850302   13.910388    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.602888    1.850133   13.922886    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.907288   -0.044800   12.566582    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896804   -0.013457   15.196534    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587544    1.850274   16.544837    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202703    1.850583   16.537942    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278255   -0.006984   15.210957    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277166   -0.001254   17.851017    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200905    1.837399   19.203645    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587481    1.837710   19.199127    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895425    0.000128   17.856626    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894541    0.000224   20.499498    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.598288    1.805211   21.828134    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.191180    1.805563   21.834277    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277445   -0.000269   20.471340    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.275471    0.000466   23.123375    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.227931    1.924728   24.450879    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.565291    1.928896   24.443521    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895342    0.001659   23.228492    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.869054    3.627115    9.943341    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.583998    5.551852   11.265702    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202039    5.549838   11.164101    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278289    3.707334   10.118727    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277423    3.739237   12.636919    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203035    5.551261   13.891861    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586168    5.551770   13.915080    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.906391    3.745805   12.558495    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.896896    3.713986   15.189696    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586852    5.551762   16.541145    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202136    5.551406   16.536725    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276945    3.707572   15.211158    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278661    3.702621   17.846556    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200974    5.565061   19.196952    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.589244    5.564729   19.199045    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894831    3.700883   17.855893    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893458    3.701205   20.481448    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.596746    5.596688   21.830701    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.190269    5.596466   21.826256    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.294974    3.701458   20.463553    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.259615    3.702800   23.024354    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.227119    5.477255   24.440656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.563075    5.478002   24.447275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893877    3.701577   23.011053    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.837727    1.848752   11.369407    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.533735    0.073007    9.946717    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.501017   -0.045139   12.562119    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.802775    1.850041   13.928925    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818892    1.848863   16.546958    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.508497   -0.013130   15.194527    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510900   -0.000232   17.852814    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820763    1.843939   19.182194    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820143    1.812556   21.755889    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511890   -0.000282   20.477166    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.513418   -0.000349   23.127043    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.818772    1.844829   24.274240    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.821875    5.551010   11.269067    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.531534    3.623116    9.950465    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.499494    3.746247   12.564752    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819833    5.551797   13.920724    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820337    5.552761   16.542855    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510254    3.713704   15.194351    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510203    3.701179   17.848939    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819479    5.558483   19.182513    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.821688    5.590615   21.759182    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.494830    3.701394   20.469746    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.530851    3.700415   23.027078    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.822012    5.557391   24.276896    ( 0.0000,  0.0000,  0.0000)
  72 Cl     1.066447    3.695380   25.925975    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.717201    3.708747   25.922212    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.871681   -0.008592   25.877725    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.030126    1.856179    8.469541    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.379458    1.842748    8.473262    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.225152    5.560196    8.518638    ( 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 02:58:52 -5679.298948  -1.59
iter:   2 03:00:08 -5675.947354  -2.06  -1.98
iter:   3 03:01:29 -5675.103713  -3.00  -2.26
iter:   4 03:02:43 -5675.395630  -3.16  -2.42
iter:   5 03:03:57 -5674.713512  -3.17  -2.37
iter:   6 03:05:11 -5674.683176  -3.86  -2.82
iter:   7 03:06:33 -5674.667903c -3.97  -2.99
iter:   8 03:07:47 -5674.665574c -5.14  -3.22
iter:   9 03:09:00 -5674.668411c -4.19  -3.25
iter:  10 03:10:12 -5674.670776c -5.25  -3.50
iter:  11 03:11:24 -5674.668047c -5.39  -3.43
iter:  12 03:12:36 -5674.663083c -5.01  -3.53
iter:  13 03:13:48 -5674.662663c -5.34  -3.79
iter:  14 03:15:00 -5674.662679c -5.92  -4.00c
iter:  15 03:16:13 -5674.662624c -6.70  -4.15c
iter:  16 03:17:36 -5674.662543c -6.18  -4.25c
iter:  17 03:18:52 -5674.662499c -6.53  -4.27c
iter:  18 03:20:05 -5674.662506c -7.59c -4.50c

Converged after 18 iterations.

Dipole moment: (-71.741913, 1.750363, -0.003465) |e|*Ang

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

Kinetic:       +562.162138
Potential:     -616.917093
External:        +0.000000
XC:            -5618.592551
Entropy (-ST):   -0.708488
Local:           -0.960755
--------------------------
Free energy:   -5675.016750
Extrapolated:  -5674.662506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.68993    1.07087
  0   416      0.75132    0.76834
  0   417      0.85410    0.36493
  0   418      0.87928    0.29570

  1   415      0.23388    1.98202
  1   416      0.37334    1.92939
  1   417      0.45086    1.85280
  1   418      0.59592    1.49377


Fermi level: 0.70413

No gap

Forces in eV/Ang:
  0 Cu   -0.01950   -0.07912    0.03832
  1 Cu    0.08873   -0.00349    0.08002
  2 Cu   -0.00147    0.00246   -0.03222
  3 Cu    0.00802   -0.00046   -0.06874
  4 Cu    0.00462    0.16339   -0.05542
  5 Cu   -0.00369    0.00021    0.11101
  6 Cu   -0.04535   -0.00036    0.02293
  7 Cu   -0.02468    0.06502   -0.04779
  8 Cu   -0.00399    0.05436    0.09634
  9 Cu    0.00346    0.00718    0.00669
 10 Cu   -0.00115    0.00574    0.01130
 11 Cu    0.00299    0.05943    0.09761
 12 Cu    0.01571   -0.00079   -0.06469
 13 Cu    0.00590    0.05352   -0.10934
 14 Cu    0.00456    0.05231   -0.09552
 15 Cu    0.00157    0.00613   -0.03407
 16 Cu    0.00101   -0.00023   -0.01360
 17 Cu   -0.02802    0.06562    0.05446
 18 Cu    0.02360    0.06461    0.04429
 19 Cu    0.02583   -0.00054   -0.07511
 20 Cu    0.07940    0.00316    0.03602
 21 Cu    0.01825   -0.06830   -0.04941
 22 Cu   -0.01772   -0.08240   -0.04163
 23 Cu    0.00152    0.00186   -0.07674
 24 Cu   -0.01892    0.06816    0.04971
 25 Cu    0.07794   -0.00209   -0.03972
 26 Cu   -0.00125   -0.00197    0.08170
 27 Cu   -0.00653   -0.00125   -0.06974
 28 Cu   -0.00366   -0.16086   -0.06311
 29 Cu   -0.00007    0.00048    0.02148
 30 Cu    0.02513   -0.00151    0.09436
 31 Cu   -0.02288   -0.06441   -0.04184
 32 Cu   -0.00542   -0.05298    0.10735
 33 Cu    0.01616   -0.00738    0.08043
 34 Cu   -0.00053   -0.00658    0.03080
 35 Cu    0.01089   -0.05801    0.10569
 36 Cu    0.00311   -0.00091    0.01044
 37 Cu    0.00455   -0.05493   -0.09983
 38 Cu   -0.00173   -0.05322   -0.09038
 39 Cu    0.00234   -0.00530   -0.01646
 40 Cu    0.00461   -0.00036   -0.10426
 41 Cu   -0.01911   -0.05986    0.04945
 42 Cu    0.02539   -0.06536    0.05016
 43 Cu   -0.04815    0.00167   -0.00775
 44 Cu    0.09177   -0.00629   -0.08229
 45 Cu    0.01880    0.07941   -0.03802
 46 Cu   -0.01435    0.06714   -0.03035
 47 Cu    0.00229   -0.00236    0.03380
 48 Cu   -0.08937    0.00595    0.07821
 49 Cu    0.01672   -0.06614    0.03120
 50 Cu    0.01811    0.06026   -0.04722
 51 Cu    0.04889   -0.00184    0.01289
 52 Cu   -0.00206    0.00085   -0.01375
 53 Cu    0.00129    0.05262    0.08717
 54 Cu   -0.01675    0.00704   -0.08580
 55 Cu   -0.01049    0.05923   -0.10821
 56 Cu    0.00426    0.15988    0.06471
 57 Cu   -0.02690    0.00164   -0.08848
 58 Cu   -0.07791    0.00193    0.04206
 59 Cu    0.00733   -0.00192    0.06979
 60 Cu   -0.07939   -0.00303   -0.03321
 61 Cu    0.01964    0.08163    0.04267
 62 Cu    0.02685   -0.06607   -0.05259
 63 Cu   -0.02363    0.00055    0.08179
 64 Cu   -0.01468    0.00087    0.05936
 65 Cu   -0.00492   -0.05180    0.09266
 66 Cu   -0.00431   -0.00679   -0.01084
 67 Cu   -0.00274   -0.06072   -0.10036
 68 Cu   -0.00420   -0.16216    0.05717
 69 Cu    0.04486    0.00016   -0.01781
 70 Cu   -0.09224    0.00351   -0.08373
 71 Cu   -0.00768    0.00368    0.06882
 72 Cl   -0.09894    0.00802    0.18928
 73 Cl    0.09380   -0.00788    0.19500
 74 Cl   -0.00883   -0.00514   -0.07580
 75 Cl    0.09901   -0.00821   -0.19537
 76 Cl   -0.09378    0.00790   -0.20046
 77 Cl    0.00887    0.00520    0.06586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.875200    0.037096    9.944992    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585184    1.850400   11.344227    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203161    1.850040   11.354949    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.276504   -0.007225   10.069276    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276085   -0.017559   12.600587    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203682    1.850268   13.915941    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.599598    1.850275   13.913995    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.902655   -0.033589   12.561606    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894403   -0.007282   15.204330    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584903    1.851624   16.540466    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203265    1.851857   16.543365    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278038   -0.002347   15.206844    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277103   -0.001149   17.849655    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202966    1.843594   19.196178    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585473    1.843709   19.189959    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894462    0.001342   17.853083    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894475    0.000229   20.488064    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593843    1.816695   21.833465    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.195567    1.816947   21.838837    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.273857    0.000207   20.484509    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.268499    0.000848   23.145532    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.221552    1.887567   24.454218    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.569900    1.891061   24.449608    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894976    0.000987   23.169523    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.875229    3.663926    9.939302    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.577283    5.551770   11.245494    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202235    5.550508   11.223280    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278723    3.708173   10.070822    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277751    3.717999   12.603302    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202894    5.551263   13.904649    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.582457    5.551635   13.904846    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901846    3.734474   12.554383    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894422    3.707864   15.197272    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585866    5.550402   16.541621    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202819    5.550170   16.540333    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277157    3.703127   15.209111    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276832    3.702272   17.850364    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202972    5.558819   19.189173    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586705    5.558627   19.192097    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894001    3.699630   17.850254    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893718    3.701234   20.477023    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592325    5.585481   21.836032    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.194752    5.585179   21.831622    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.291494    3.701017   20.475465    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277174    3.701157   23.048427    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.221592    5.514370   24.448504    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.568607    5.514637   24.451462    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894076    3.701454   23.038181    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820032    1.850368   11.345145    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.528207    0.036832    9.941912    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.505120   -0.033955   12.557182    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.805921    1.850490   13.917654    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820447    1.849228   16.543089    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510696   -0.007095   15.201421    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511505    0.001104   17.852006    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820208    1.848374   19.184358    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819617    1.833619   21.790016    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.515114   -0.000142   20.488270    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.519981   -0.000269   23.147611    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.818238    1.843424   24.322512    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.828679    5.550644   11.247415    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.526909    3.660488    9.943771    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.503609    3.734783   12.559779    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823375    5.551295   13.908548    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820165    5.552645   16.543950    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511923    3.707762   15.203529    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512460    3.699864   17.853081    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819345    5.553849   19.186665    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.821295    5.568931   21.792729    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.497820    3.701234   20.479180    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.512167    3.701100   23.049366    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820486    5.558632   24.324067    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.944597    3.700828   25.909317    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.842959    3.705177   25.906367    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.879963   -0.005162   25.891993    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.151855    1.850714    8.484711    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.253820    1.846285    8.487662    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.216891    5.556747    8.502666    ( 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 03:22:01 -5677.149744  -1.86
iter:   2 03:23:15 -5675.710079  -2.31  -2.12
iter:   3 03:24:28 -5675.086998  -3.15  -2.35
iter:   4 03:26:02 -5674.943904  -3.59  -2.49
iter:   5 03:27:21 -5674.759713c -3.46  -2.57
iter:   6 03:28:34 -5674.741343c -3.82  -2.87
iter:   7 03:29:45 -5674.727292c -4.13  -3.08
iter:   8 03:30:58 -5674.725184c -5.25  -3.32
iter:   9 03:32:12 -5674.727257c -4.30  -3.37
iter:  10 03:33:27 -5674.724943c -5.24  -3.59
iter:  11 03:34:39 -5674.725685c -5.25  -3.69
iter:  12 03:35:51 -5674.723047c -5.29  -3.62
iter:  13 03:37:04 -5674.722847c -6.13  -3.95
iter:  14 03:38:16 -5674.722830c -6.63  -4.05c
iter:  15 03:39:30 -5674.722617c -5.86  -4.11c
iter:  16 03:40:55 -5674.722674c -6.34  -4.24c
iter:  17 03:42:08 -5674.722658c -6.29  -4.41c
iter:  18 03:43:21 -5674.722656c -7.15  -4.49c
iter:  19 03:44:35 -5674.722622c -7.34  -4.42c
iter:  20 03:46:04 -5674.722630c -7.03  -4.73c
iter:  21 03:47:16 -5674.722627c -8.74c -4.84c

Converged after 21 iterations.

Dipole moment: (-72.684607, 1.666522, -0.001987) |e|*Ang

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

Kinetic:       +558.418917
Potential:     -613.952025
External:        +0.000000
XC:            -5617.823348
Entropy (-ST):   -0.708458
Local:           -1.011942
--------------------------
Free energy:   -5675.076857
Extrapolated:  -5674.722627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.70335    1.09977
  0   416      0.77304    0.75665
  0   417      0.88464    0.33243
  0   418      0.90687    0.27530

  1   415      0.24474    1.98345
  1   416      0.40298    1.92196
  1   417      0.47279    1.84909
  1   418      0.61178    1.50646


Fermi level: 0.72337

No gap

Forces in eV/Ang:
  0 Cu   -0.01076   -0.01276    0.01269
  1 Cu    0.00869   -0.00066    0.04393
  2 Cu   -0.00048    0.00114    0.00409
  3 Cu    0.00221    0.01958   -0.03209
  4 Cu    0.00223    0.07059    0.00584
  5 Cu   -0.00155    0.00020    0.04445
  6 Cu   -0.03104   -0.00019    0.01769
  7 Cu   -0.00847    0.03281   -0.00777
  8 Cu   -0.00023    0.02000    0.04278
  9 Cu    0.00346    0.00023    0.01058
 10 Cu   -0.00162   -0.00070    0.00295
 11 Cu    0.00090    0.02255    0.04750
 12 Cu    0.00947   -0.00181   -0.03292
 13 Cu    0.00150    0.01955   -0.04831
 14 Cu    0.00367    0.01921   -0.03688
 15 Cu    0.00202   -0.00054   -0.01821
 16 Cu    0.00016   -0.00021   -0.00288
 17 Cu   -0.01058    0.03285    0.00878
 18 Cu    0.00816    0.03262    0.00267
 19 Cu    0.02045   -0.00061   -0.06405
 20 Cu    0.05227    0.00067   -0.02654
 21 Cu    0.01098   -0.00883   -0.01663
 22 Cu   -0.00969   -0.01282   -0.01220
 23 Cu    0.00097    0.00135   -0.01208
 24 Cu   -0.01142    0.00870    0.01728
 25 Cu    0.05065   -0.00119    0.02379
 26 Cu   -0.00050   -0.00139    0.01512
 27 Cu   -0.00314   -0.02078   -0.03234
 28 Cu   -0.00228   -0.07034    0.00261
 29 Cu    0.00024    0.00033    0.00603
 30 Cu    0.01971   -0.00050    0.07075
 31 Cu   -0.00776   -0.03232   -0.00213
 32 Cu   -0.00088   -0.01940    0.04800
 33 Cu    0.01104   -0.00000    0.04427
 34 Cu   -0.00139    0.00034    0.01781
 35 Cu    0.00533   -0.02227    0.04633
 36 Cu    0.00211    0.00118    0.00091
 37 Cu    0.00086   -0.02015   -0.04378
 38 Cu    0.00015   -0.01944   -0.03978
 39 Cu    0.00235    0.00087   -0.00411
 40 Cu    0.00202   -0.00026   -0.04170
 41 Cu   -0.00599   -0.03000    0.00571
 42 Cu    0.00887   -0.03316    0.00826
 43 Cu   -0.03216    0.00080   -0.01318
 44 Cu    0.01009   -0.00078   -0.04589
 45 Cu    0.01034    0.01290   -0.01200
 46 Cu   -0.00877    0.00940   -0.00898
 47 Cu    0.00089   -0.00112   -0.00300
 48 Cu   -0.00911    0.00061    0.04490
 49 Cu    0.00995   -0.00930    0.00975
 50 Cu    0.00556    0.02990   -0.00533
 51 Cu    0.03267   -0.00091    0.01527
 52 Cu   -0.00152   -0.00129   -0.00107
 53 Cu   -0.00024    0.01929    0.03894
 54 Cu   -0.01118   -0.00013   -0.04542
 55 Cu   -0.00488    0.02264   -0.04671
 56 Cu    0.00264    0.06997   -0.00236
 57 Cu   -0.02051    0.00057   -0.06884
 58 Cu   -0.05082    0.00112   -0.02225
 59 Cu    0.00357    0.01995    0.03320
 60 Cu   -0.05176   -0.00060    0.02807
 61 Cu    0.01070    0.01273    0.01303
 62 Cu    0.01005   -0.03274   -0.00857
 63 Cu   -0.01921    0.00068    0.06630
 64 Cu   -0.00885    0.00193    0.03188
 65 Cu   -0.00378   -0.01910    0.03622
 66 Cu   -0.00362   -0.00008   -0.01119
 67 Cu   -0.00056   -0.02294   -0.04797
 68 Cu   -0.00201   -0.07014   -0.00553
 69 Cu    0.03102    0.00012   -0.01558
 70 Cu   -0.00992    0.00064   -0.04457
 71 Cu   -0.00198   -0.01874    0.03293
 72 Cl   -0.00131   -0.00288    0.12378
 73 Cl   -0.00371   -0.00037    0.12580
 74 Cl   -0.00876   -0.00385   -0.02119
 75 Cl    0.00162    0.00284   -0.12727
 76 Cl    0.00336    0.00044   -0.12898
 77 Cl    0.00873    0.00387    0.01532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.873929    0.039237    9.946125    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.584054    1.850486   11.346949    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203198    1.850153   11.355808    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.276524   -0.003695   10.066791    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276297   -0.014684   12.603884    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203553    1.850233   13.919926    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.597153    1.850209   13.917989    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.902451   -0.030206   12.563520    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894709   -0.005769   15.207693    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585464    1.851550   16.542271    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202946    1.851711   16.543387    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278134   -0.001423   15.212132    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277869   -0.001151   17.846443    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202768    1.845070   19.191786    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586123    1.845176   19.187139    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894808    0.001221   17.851799    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894545    0.000146   20.487387    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593491    1.820076   21.831550    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.195748    1.820294   21.836129    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275912    0.000088   20.475632    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.271135    0.000791   23.137414    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.223012    1.890206   24.452912    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.568711    1.893250   24.448717    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895098    0.001230   23.170755    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.873759    3.661326    9.940794    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.579693    5.551628   11.253240    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202171    5.550263   11.222361    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.278403    3.704503   10.068333    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277550    3.715074   12.606227    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202869    5.551355   13.905431    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.584527    5.551667   13.914075    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901705    3.731128   12.557066    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894705    3.706397   15.201605    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586952    5.550508   16.545987    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202548    5.550277   16.541567    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277613    3.702216   15.214219    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277089    3.702269   17.849736    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202750    5.557297   19.185712    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587061    5.557129   19.188931    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894401    3.699787   17.850147    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893903    3.701264   20.473091    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592367    5.582264   21.833657    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.194992    5.581793   21.829683    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.288946    3.701160   20.471626    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.276273    3.701407   23.045403    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.222858    5.512186   24.447564    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.567372    5.512095   24.450965    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894082    3.701340   23.037400    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.821027    1.850109   11.348168    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.529541    0.039319    9.942599    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.505067   -0.030723   12.559525    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.808528    1.850336   13.921554    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820258    1.849219   16.543709    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510361   -0.005608   15.204505    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510436    0.000991   17.847564    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819816    1.849319   19.179196    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819853    1.836514   21.787010    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.513008   -0.000170   20.479080    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.517547   -0.000133   23.139985    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.818609    1.847114   24.325077    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.826121    5.550704   11.255640    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.528189    3.658357    9.944857    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.503946    3.731388   12.561650    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821423    5.551423   13.917479    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819468    5.552658   16.547089    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511294    3.706304   15.206276    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511919    3.699945   17.851244    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819305    5.552892   19.181322    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.821110    5.566090   21.789358    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.500293    3.701296   20.475260    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.513215    3.701010   23.046683    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820508    5.555080   24.326628    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.949530    3.700202   25.925548    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.837286    3.705327   25.922767    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.878565   -0.005726   25.892514    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.146961    1.851338    8.468262    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.259447    1.846146    8.471068    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.218282    5.557313    8.501724    ( 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 03:49:12 -5676.081069  -2.67
iter:   2 03:50:26 -5675.077331  -2.55  -2.26
iter:   3 03:51:37 -5674.754668  -3.78  -2.63
iter:   4 03:52:50 -5674.750151c -4.80  -3.13
iter:   5 03:54:02 -5674.740079c -4.87  -3.18
iter:   6 03:55:19 -5674.738850c -4.81  -3.44
iter:   7 03:56:31 -5674.737786c -5.46  -3.74
iter:   8 03:57:44 -5674.737809c -5.98  -3.86
iter:   9 03:58:57 -5674.737963c -5.81  -3.92
iter:  10 04:00:13 -5674.737680c -6.07  -4.02c
iter:  11 04:01:26 -5674.737719c -6.89  -4.17c
iter:  12 04:02:43 -5674.737613c -6.96  -4.19c
iter:  13 04:03:57 -5674.737588c -7.04  -4.40c
iter:  14 04:05:10 -5674.737590c -7.78c -4.63c

Converged after 14 iterations.

Dipole moment: (-72.678980, 0.987456, -0.000766) |e|*Ang

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

Kinetic:       +557.144019
Potential:     -612.944464
External:        +0.000000
XC:            -5617.557738
Entropy (-ST):   -0.707803
Local:           -1.025506
--------------------------
Free energy:   -5675.091491
Extrapolated:  -5674.737590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.68942    1.09957
  0   416      0.75760    0.76357
  0   417      0.86949    0.33573
  0   418      0.88977    0.28282

  1   415      0.23104    1.98341
  1   416      0.39038    1.92093
  1   417      0.45700    1.85163
  1   418      0.60050    1.49639


Fermi level: 0.70941

No gap

Forces in eV/Ang:
  0 Cu   -0.01298    0.00461   -0.00803
  1 Cu    0.01958   -0.00116    0.03052
  2 Cu   -0.00030    0.00021    0.00078
  3 Cu    0.00184    0.00427   -0.00678
  4 Cu    0.00161    0.03875    0.00149
  5 Cu   -0.00113    0.00053    0.03177
  6 Cu   -0.01482    0.00047    0.01665
  7 Cu   -0.00583    0.01740   -0.00142
  8 Cu    0.00001    0.01374    0.03170
  9 Cu    0.00193    0.00313    0.01063
 10 Cu   -0.00101    0.00276    0.00630
 11 Cu    0.00143    0.01453    0.03195
 12 Cu    0.00569    0.00266   -0.02026
 13 Cu    0.00047    0.01373   -0.03604
 14 Cu    0.00241    0.01341   -0.02901
 15 Cu    0.00115    0.00270   -0.00623
 16 Cu    0.00063    0.00028   -0.00117
 17 Cu   -0.00640    0.01786    0.00333
 18 Cu    0.00559    0.01759   -0.00121
 19 Cu    0.00368    0.00029   -0.03507
 20 Cu    0.02354   -0.00070   -0.00852
 21 Cu    0.01361    0.00772    0.00276
 22 Cu   -0.01187    0.00375    0.00737
 23 Cu    0.00109    0.00061   -0.01615
 24 Cu   -0.01345   -0.00781   -0.00343
 25 Cu    0.02271   -0.00139    0.00693
 26 Cu   -0.00078   -0.00062    0.01711
 27 Cu   -0.00275   -0.00526   -0.00792
 28 Cu   -0.00089   -0.03847    0.00058
 29 Cu   -0.00025   -0.00025    0.00340
 30 Cu    0.00375   -0.00088    0.04033
 31 Cu   -0.00554   -0.01748    0.00230
 32 Cu   -0.00022   -0.01351    0.03547
 33 Cu    0.00671   -0.00297    0.03004
 34 Cu   -0.00069   -0.00280    0.00553
 35 Cu    0.00294   -0.01433    0.03561
 36 Cu    0.00099   -0.00320   -0.00103
 37 Cu    0.00027   -0.01392   -0.03251
 38 Cu    0.00125   -0.01336   -0.02628
 39 Cu    0.00152   -0.00265   -0.00749
 40 Cu    0.00157   -0.00053   -0.03005
 41 Cu   -0.00337   -0.01590    0.00329
 42 Cu    0.00587   -0.01755    0.00242
 43 Cu   -0.01560   -0.00002   -0.01231
 44 Cu    0.02081   -0.00004   -0.03126
 45 Cu    0.01312   -0.00449    0.00738
 46 Cu   -0.01148   -0.00596    0.00839
 47 Cu    0.00047   -0.00020   -0.00079
 48 Cu   -0.02044   -0.00007    0.02972
 49 Cu    0.01214    0.00610   -0.00906
 50 Cu    0.00351    0.01583   -0.00224
 51 Cu    0.01609    0.00000    0.01366
 52 Cu   -0.00054    0.00328    0.00037
 53 Cu   -0.00103    0.01320    0.02542
 54 Cu   -0.00644    0.00287   -0.03118
 55 Cu   -0.00271    0.01445   -0.03624
 56 Cu    0.00116    0.03840    0.00040
 57 Cu   -0.00387    0.00089   -0.03929
 58 Cu   -0.02244    0.00137   -0.00592
 59 Cu    0.00305    0.00439    0.00724
 60 Cu   -0.02343    0.00074    0.00961
 61 Cu    0.01243   -0.00391   -0.00802
 62 Cu    0.00650   -0.01782   -0.00233
 63 Cu   -0.00301   -0.00031    0.03626
 64 Cu   -0.00527   -0.00272    0.01924
 65 Cu   -0.00209   -0.01325    0.02824
 66 Cu   -0.00175   -0.00300   -0.01156
 67 Cu   -0.00117   -0.01466   -0.03274
 68 Cu   -0.00142   -0.03865   -0.00052
 69 Cu    0.01489   -0.00049   -0.01527
 70 Cu   -0.01997    0.00115   -0.03178
 71 Cu   -0.00162   -0.00341    0.00609
 72 Cl    0.01277   -0.00370    0.02868
 73 Cl   -0.01808   -0.00021    0.02932
 74 Cl   -0.00767   -0.00307   -0.06397
 75 Cl   -0.01265    0.00371   -0.02796
 76 Cl    0.01798    0.00021   -0.02840
 77 Cl    0.00773    0.00312    0.06402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.869687    0.048862    9.945319    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.583663    1.850474   11.357674    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203249    1.850225   11.361740    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.276598    0.000065   10.072113    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276684   -0.010448   12.611614    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203364    1.850284   13.927507    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.593970    1.850206   13.925819    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.902290   -0.026945   12.565309    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895390   -0.003442   15.213782    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586659    1.851871   16.546365    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202428    1.851947   16.543807    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278515    0.000821   15.221784    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279318   -0.000634   17.840803    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202292    1.847380   19.184170    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587352    1.847450   19.182055    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895437    0.001474   17.850443    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894742    0.000122   20.488333    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593128    1.823377   21.830094    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.195911    1.823528   21.833503    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278184   -0.000042   20.460943    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277086    0.000539   23.126052    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.227699    1.900809   24.453649    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.564883    1.902939   24.450023    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895451    0.001632   23.179015    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.869129    3.650800    9.940200    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585296    5.551309   11.263752    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201944    5.549860   11.214465    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277675    3.700449   10.073632    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277245    3.710739   12.613666    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202806    5.551388   13.904708    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586868    5.551590   13.929392    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901608    3.727892   12.559782    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895353    3.704120   15.209077    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588979    5.550231   16.554232    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202103    5.550002   16.542773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278350    3.699978   15.224168    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277739    3.701706   17.848180    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202245    5.554943   19.179426    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.588046    5.554848   19.183849    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895113    3.699572   17.849515    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894255    3.701210   20.465638    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592759    5.579348   21.831910    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.195214    5.578529   21.827977    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.285584    3.701354   20.464117    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.276428    3.701914   23.034104    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.227159    5.502481   24.448517    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.563349    5.501948   24.453079    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894115    3.701265   23.031441    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.821023    1.849585   11.359269    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.533743    0.049371    9.940613    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.504750   -0.027792   12.561359    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.812072    1.850131   13.929213    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819781    1.849786   16.545172    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.509494   -0.003352   15.209402    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508539    0.001250   17.839142    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819225    1.851601   19.169097    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820264    1.840836   21.779586    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510709   -0.000089   20.463820    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511995    0.000181   23.129677    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819449    1.851139   24.319671    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820285    5.550960   11.267186    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.532180    3.648757    9.943684    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.504377    3.728068   12.563181    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819349    5.551558   13.932240    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818183    5.552138   16.552563    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510202    3.704056   15.211189    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510842    3.699644   17.847018    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819070    5.550602   19.171505    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820814    5.561876   21.781645    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.503567    3.701297   20.467611    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.513538    3.701016   23.035843    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820534    5.551344   24.321202    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.977929    3.698165   25.941626    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.806744    3.706037   25.938928    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.874766   -0.007279   25.876955    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.118630    1.853378    8.452372    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.289921    1.845448    8.455138    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.222083    5.558879    8.517259    ( 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 04:07:05 -5677.531783  -2.29
iter:   2 04:08:18 -5675.498873  -2.22  -2.10
iter:   3 04:09:30 -5674.771591  -3.48  -2.44
iter:   4 04:10:42 -5674.769367  -4.20  -2.93
iter:   5 04:11:54 -5674.779035c -4.37  -3.05
iter:   6 04:13:19 -5674.751309c -4.54  -3.05
iter:   7 04:14:31 -5674.748643c -5.03  -3.57
iter:   8 04:15:43 -5674.749131c -5.27  -3.68
iter:   9 04:16:55 -5674.748884c -5.33  -3.76
iter:  10 04:18:08 -5674.748514c -6.35  -3.86
iter:  11 04:19:20 -5674.748403c -6.58  -4.04c
iter:  12 04:20:33 -5674.748347c -6.03  -4.13c
iter:  13 04:21:47 -5674.748349c -7.01  -4.31c
iter:  14 04:23:01 -5674.748259c -6.91  -4.34c
iter:  15 04:24:14 -5674.748259c -7.27  -4.56c
iter:  16 04:25:28 -5674.748258c -7.41c -4.70c

Converged after 16 iterations.

Dipole moment: (-72.560218, -0.310358, -0.000974) |e|*Ang

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

Kinetic:       +557.128419
Potential:     -612.938768
External:        +0.000000
XC:            -5617.579743
Entropy (-ST):   -0.706742
Local:           -1.004795
--------------------------
Free energy:   -5675.101629
Extrapolated:  -5674.748258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.68326    1.09575
  0   416      0.74815    0.77547
  0   417      0.86079    0.34068
  0   418      0.87725    0.29664

  1   415      0.22779    1.98279
  1   416      0.38394    1.92055
  1   417      0.44652    1.85641
  1   418      0.59702    1.48325


Fermi level: 0.70246

No gap

Forces in eV/Ang:
  0 Cu   -0.00811    0.00128    0.00331
  1 Cu    0.01127   -0.00084    0.00529
  2 Cu   -0.00073   -0.00012   -0.00941
  3 Cu    0.00151   -0.01553    0.02081
  4 Cu    0.00062   -0.00833    0.00225
  5 Cu   -0.00031    0.00056    0.00507
  6 Cu    0.00775    0.00116    0.01553
  7 Cu   -0.00117   -0.00753    0.01175
  8 Cu   -0.00231   -0.00246    0.01269
  9 Cu    0.00109    0.00159    0.00479
 10 Cu   -0.00060    0.00185    0.00988
 11 Cu    0.00133   -0.00441    0.00389
 12 Cu   -0.00278    0.00148    0.00635
 13 Cu    0.00211   -0.00250   -0.00812
 14 Cu   -0.00148   -0.00233   -0.00477
 15 Cu    0.00088    0.00173    0.01689
 16 Cu    0.00088    0.00102    0.00122
 17 Cu    0.00077   -0.00677   -0.00923
 18 Cu    0.00089   -0.00668   -0.01203
 19 Cu   -0.01482    0.00105    0.01328
 20 Cu   -0.01432   -0.00080    0.01279
 21 Cu    0.00993    0.00497   -0.00892
 22 Cu   -0.00705   -0.00036   -0.00444
 23 Cu    0.00173    0.00059   -0.03411
 24 Cu   -0.00920   -0.00472    0.00828
 25 Cu   -0.01407   -0.00170   -0.01194
 26 Cu   -0.00166   -0.00061    0.03451
 27 Cu   -0.00202    0.01462    0.01948
 28 Cu    0.00103    0.00809    0.00310
 29 Cu   -0.00061   -0.00107    0.00012
 30 Cu   -0.01437   -0.00103   -0.00821
 31 Cu   -0.00071    0.00636    0.01290
 32 Cu   -0.00219    0.00249    0.00862
 33 Cu   -0.00192   -0.00176    0.00006
 34 Cu   -0.00056   -0.00164   -0.01653
 35 Cu    0.00074    0.00468    0.00726
 36 Cu    0.00043   -0.00164    0.00182
 37 Cu    0.00225    0.00248   -0.01204
 38 Cu   -0.00088    0.00242   -0.00092
 39 Cu    0.00088   -0.00196   -0.00985
 40 Cu    0.00064   -0.00052   -0.00414
 41 Cu    0.00071    0.00682   -0.00715
 42 Cu    0.00135    0.00780   -0.01099
 43 Cu    0.00754   -0.00070   -0.01012
 44 Cu    0.01189   -0.00007   -0.00138
 45 Cu    0.00880   -0.00146   -0.00399
 46 Cu   -0.00736   -0.00198   -0.00329
 47 Cu    0.00076    0.00013    0.01019
 48 Cu   -0.01212    0.00006    0.00135
 49 Cu    0.00776    0.00203    0.00257
 50 Cu   -0.00044   -0.00655    0.00790
 51 Cu   -0.00725    0.00075    0.01026
 52 Cu   -0.00008    0.00165   -0.00179
 53 Cu    0.00135   -0.00240    0.00145
 54 Cu    0.00237    0.00185   -0.00026
 55 Cu   -0.00054   -0.00488   -0.00661
 56 Cu   -0.00084   -0.00862   -0.00251
 57 Cu    0.01479    0.00100    0.00905
 58 Cu    0.01416    0.00169    0.01227
 59 Cu    0.00240   -0.01482   -0.01934
 60 Cu    0.01460    0.00079   -0.01216
 61 Cu    0.00742    0.00027    0.00375
 62 Cu   -0.00045    0.00649    0.01001
 63 Cu    0.01528   -0.00112   -0.01246
 64 Cu    0.00322   -0.00151   -0.00640
 65 Cu    0.00194    0.00228    0.00524
 66 Cu   -0.00065   -0.00166   -0.00487
 67 Cu   -0.00115    0.00457   -0.00330
 68 Cu   -0.00038    0.00882   -0.00168
 69 Cu   -0.00735   -0.00114   -0.01545
 70 Cu   -0.01084    0.00087   -0.00538
 71 Cu   -0.00112    0.01571   -0.02069
 72 Cl   -0.01168   -0.00207    0.04266
 73 Cl    0.00578   -0.00168    0.04273
 74 Cl   -0.00880   -0.00537   -0.03608
 75 Cl    0.01190    0.00207   -0.04444
 76 Cl   -0.00605    0.00171   -0.04416
 77 Cl    0.00876    0.00540    0.03369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867478    0.052200    9.946405    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.584475    1.850393   11.361422    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203191    1.850237   11.362334    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.276765   -0.000902   10.076935    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276859   -0.010932   12.614911    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203285    1.850359   13.929926    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.594032    1.850332   13.929986    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.902209   -0.027029   12.567646    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895354   -0.003139   15.216874    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587167    1.852129   16.548023    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202203    1.852212   16.544832    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278772    0.000802   15.225177    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279383   -0.000299   17.840084    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202366    1.847671   19.181076    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587573    1.847757   19.180142    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895728    0.001730   17.852195    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894897    0.000226   20.489142    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593207    1.823386   21.828116    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.195961    1.823531   21.830858    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277240    0.000031   20.458237    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277147    0.000367   23.123897    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.230260    1.904850   24.451946    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.562897    1.906127   24.448969    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895750    0.001829   23.178461    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.866673    3.646815    9.941874    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585274    5.551013   11.265727    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201692    5.549660   11.215154    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277207    3.701228   10.078317    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277263    3.711159   12.616963    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202722    5.551280   13.904097    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585996    5.551453   13.932815    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901599    3.727848   12.562545    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895323    3.703837   15.212185    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589322    5.549971   16.556431    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201904    5.549750   16.541021    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278651    3.700028   15.227996    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278005    3.701346   17.848004    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202330    5.554635   19.176355    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.588257    5.554553   19.182344    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895429    3.699301   17.848440    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894421    3.701139   20.463344    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.593044    5.579438   21.830055    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.195335    5.578647   21.825744    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.285577    3.701343   20.460617    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277478    3.702080   23.030601    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.229469    5.499093   24.447399    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.561281    5.498392   24.452406    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894202    3.701253   23.030913    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819990    1.849414   11.362709    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.535906    0.052896    9.941242    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.504522   -0.027843   12.563319    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.812166    1.850146   13.932761    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819608    1.850150   16.545327    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.509377   -0.003062   15.210918    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508291    0.001517   17.836876    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818993    1.851542   19.165301    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820299    1.840352   21.776353    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511647    0.000045   20.460498    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.512042    0.000475   23.127784    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819992    1.850338   24.314955    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.820292    5.551132   11.269449    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.534253    3.645593    9.944699    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.504361    3.728020   12.565265    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820402    5.551480   13.935049    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818217    5.551799   16.553235    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510078    3.703750   15.213108    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510424    3.699383   17.845319    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818880    5.550627   19.168134    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820694    5.562420   21.778411    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.503584    3.701173   20.463496    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.512762    3.701098   23.032050    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820442    5.552331   24.316348    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.985947    3.697263   25.952774    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.797385    3.706098   25.950099    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.872559   -0.008377   25.869630    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.110658    1.854281    8.441106    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.299228    1.845395    8.443902    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.224286    5.559983    8.524340    ( 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 04:27:25 -5675.170907  -3.16
iter:   2 04:28:38 -5674.851065  -3.06  -2.52
iter:   3 04:30:03 -5674.753631  -4.33  -2.89
iter:   4 04:31:18 -5674.758550c -5.08  -3.45
iter:   5 04:32:38 -5674.751632c -5.19  -3.34
iter:   6 04:33:50 -5674.750877c -5.93  -3.74
iter:   7 04:35:04 -5674.750641c -5.84  -3.90
iter:   8 04:36:18 -5674.750625c -6.81  -4.10c
iter:   9 04:37:30 -5674.750615c -6.30  -4.20c
iter:  10 04:38:44 -5674.750601c -7.06  -4.39c
iter:  11 04:40:11 -5674.750604c -7.05  -4.54c
iter:  12 04:41:24 -5674.750641c -7.29  -4.66c
iter:  13 04:42:43 -5674.750592c -7.69c -4.47c

Converged after 13 iterations.

Dipole moment: (-72.513991, -0.450296, -0.000605) |e|*Ang

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

Kinetic:       +556.650374
Potential:     -612.538803
External:        +0.000000
XC:            -5617.498544
Entropy (-ST):   -0.706695
Local:           -1.010272
--------------------------
Free energy:   -5675.103940
Extrapolated:  -5674.750592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.67257    1.09592
  0   416      0.73605    0.78233
  0   417      0.84962    0.34212
  0   418      0.86455    0.30184

  1   415      0.21811    1.98262
  1   416      0.37346    1.92042
  1   417      0.43468    1.85799
  1   418      0.58833    1.47570


Fermi level: 0.69181

No gap

Forces in eV/Ang:
  0 Cu   -0.00690    0.00856   -0.00873
  1 Cu    0.00274   -0.00062   -0.00051
  2 Cu   -0.00021   -0.00023   -0.00304
  3 Cu    0.00069   -0.00235    0.00944
  4 Cu   -0.00040   -0.00318    0.00446
  5 Cu   -0.00014    0.00083   -0.00253
  6 Cu    0.00524    0.00132    0.00814
  7 Cu   -0.00150   -0.00663    0.01036
  8 Cu   -0.00223   -0.00377    0.00364
  9 Cu   -0.00227   -0.00021    0.00254
 10 Cu    0.00077    0.00014    0.00323
 11 Cu    0.00043   -0.00268   -0.00522
 12 Cu   -0.00263    0.00165    0.00885
 13 Cu    0.00202   -0.00380    0.00406
 14 Cu   -0.00290   -0.00367    0.00421
 15 Cu   -0.00059    0.00007    0.01195
 16 Cu    0.00046    0.00128   -0.00428
 17 Cu   -0.00019   -0.00604   -0.00760
 18 Cu    0.00146   -0.00553   -0.01005
 19 Cu   -0.00762    0.00184    0.01627
 20 Cu   -0.00495   -0.00022    0.01057
 21 Cu    0.00867    0.01169    0.00407
 22 Cu   -0.00506    0.00690    0.00801
 23 Cu    0.00167    0.00078   -0.02546
 24 Cu   -0.00779   -0.01137   -0.00444
 25 Cu   -0.00466   -0.00157   -0.00946
 26 Cu   -0.00149   -0.00080    0.02587
 27 Cu   -0.00103    0.00145    0.00867
 28 Cu    0.00057    0.00259    0.00569
 29 Cu   -0.00017   -0.00132    0.00444
 30 Cu   -0.00754   -0.00118   -0.01237
 31 Cu   -0.00126    0.00538    0.01047
 32 Cu   -0.00196    0.00366   -0.00406
 33 Cu   -0.00318    0.00007   -0.00499
 34 Cu    0.00087   -0.00002   -0.01233
 35 Cu   -0.00089    0.00266   -0.00383
 36 Cu   -0.00159   -0.00164    0.00125
 37 Cu    0.00231    0.00385   -0.00358
 38 Cu   -0.00177    0.00384    0.00617
 39 Cu   -0.00053   -0.00016   -0.00376
 40 Cu    0.00043   -0.00081    0.00261
 41 Cu   -0.00070    0.00573   -0.00506
 42 Cu    0.00171    0.00672   -0.00991
 43 Cu    0.00528   -0.00178   -0.00359
 44 Cu    0.00410   -0.00006    0.00550
 45 Cu    0.00775   -0.00883    0.00831
 46 Cu   -0.00685   -0.00879    0.00920
 47 Cu    0.00029    0.00024    0.00367
 48 Cu   -0.00424    0.00007   -0.00515
 49 Cu    0.00715    0.00873   -0.00963
 50 Cu    0.00094   -0.00562    0.00545
 51 Cu   -0.00499    0.00181    0.00312
 52 Cu    0.00194    0.00170   -0.00190
 53 Cu    0.00217   -0.00378   -0.00622
 54 Cu    0.00363   -0.00005    0.00455
 55 Cu    0.00115   -0.00285    0.00373
 56 Cu   -0.00032   -0.00284   -0.00542
 57 Cu    0.00797    0.00117    0.01230
 58 Cu    0.00491    0.00156    0.00986
 59 Cu    0.00149   -0.00145   -0.00837
 60 Cu    0.00512    0.00020   -0.01004
 61 Cu    0.00535   -0.00689   -0.00840
 62 Cu    0.00046    0.00593    0.00802
 63 Cu    0.00793   -0.00187   -0.01631
 64 Cu    0.00304   -0.00170   -0.00926
 65 Cu    0.00326    0.00358   -0.00417
 66 Cu    0.00269    0.00018   -0.00322
 67 Cu   -0.00019    0.00286    0.00518
 68 Cu    0.00069    0.00341   -0.00421
 69 Cu   -0.00485   -0.00133   -0.00865
 70 Cu   -0.00214    0.00064    0.00068
 71 Cu   -0.00019    0.00233   -0.00916
 72 Cl   -0.02174   -0.00162   -0.00496
 73 Cl    0.01633   -0.00190   -0.00416
 74 Cl   -0.00732   -0.00477   -0.04811
 75 Cl    0.02190    0.00164    0.00353
 76 Cl   -0.01644    0.00193    0.00324
 77 Cl    0.00739    0.00483    0.04656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.866363    0.051986    9.945224    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.586066    1.850248   11.361242    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203114    1.850215   11.360547    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.276982   -0.001626   10.076859    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276883   -0.010258   12.614621    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203213    1.850491   13.930631    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.594475    1.850551   13.931647    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.901697   -0.027315   12.569383    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894929   -0.003280   15.218755    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586916    1.852244   16.548654    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202252    1.852366   16.545960    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278895    0.000601   15.225246    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279073   -0.000008   17.840966    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202754    1.847523   19.180207    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587170    1.847623   19.179566    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895700    0.001868   17.854094    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894999    0.000425   20.488142    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592935    1.823220   21.826825    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196436    1.823421   21.829020    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275712    0.000313   20.460220    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276129    0.000297   23.125779    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.231649    1.905216   24.452061    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.562025    1.905598   24.449938    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.896026    0.001937   23.171543    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.865418    3.646489    9.941669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.584295    5.550730   11.264045    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201439    5.549549   11.222166    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276960    3.701792   10.078027    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277367    3.710426   12.616814    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202665    5.551075   13.905237    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.584501    5.551249   13.931679    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901147    3.727933   12.564498    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894930    3.703973   15.213062    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588990    5.549837   16.556454    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201976    5.549620   16.539079    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278646    3.700250   15.228463    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277800    3.701032   17.848285    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202753    5.554781   19.174491    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587962    5.554709   19.182238    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895419    3.699142   17.847220    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894539    3.701011   20.462738    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.592770    5.579614   21.829136    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.195871    5.578948   21.824118    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.285994    3.701085   20.459884    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279239    3.702030   23.031565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.230711    5.499278   24.448484    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.560229    5.498513   24.453507    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894288    3.701277   23.032822    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.818204    1.849462   11.361757    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.537022    0.052783    9.940044    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.504828   -0.027999   12.564343    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.811793    1.850408   13.933480    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819867    1.850472   16.544955    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.509731   -0.003213   15.211022    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508687    0.001655   17.836760    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819029    1.851290   19.164836    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820229    1.841029   21.776585    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.513196    0.000247   20.461691    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.513055    0.000756   23.129556    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820308    1.849741   24.315284    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.821336    5.551201   11.267691    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.535184    3.646106    9.943639    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.504671    3.728165   12.566662    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.821994    5.551190   13.933131    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818593    5.551500   16.552275    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510537    3.703875   15.213691    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510735    3.699263   17.844581    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818786    5.550856   19.168068    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820709    5.561798   21.778781    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.503193    3.700953   20.461811    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511245    3.701246   23.032220    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820297    5.553085   24.316459    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.978602    3.697097   25.955043    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.803881    3.705673   25.952498    ( 0.0000,  0.0000,  0.0000)
  74 Cl     2.871461   -0.009105   25.862434    ( 0.0000,  0.0000,  0.0000)
  75 Cl     6.118030    1.854449    8.438573    ( 0.0000,  0.0000,  0.0000)
  76 Cl     2.292708    1.845823    8.441316    ( 0.0000,  0.0000,  0.0000)
  77 Cl     4.225391    5.560719    8.531211    ( 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 04:44:44 -5674.767227  -4.11
iter:   2 04:45:59 -5674.756818  -4.56  -3.24
iter:   3 04:47:13 -5674.754247c -5.47  -3.50
iter:   4 04:48:25 -5674.753799c -5.69  -3.62
iter:   5 04:49:38 -5674.751978c -5.30  -3.65
iter:   6 04:50:52 -5674.751782c -6.25  -4.11c
iter:   7 04:52:06 -5674.751782c -6.99  -4.29c
iter:   8 04:53:18 -5674.751793c -7.09  -4.38c
iter:   9 04:54:49 -5674.751784c -6.97  -4.49c
iter:  10 04:56:02 -5674.751775c -7.89c -4.71c

Converged after 10 iterations.

Dipole moment: (-72.563402, -0.395477, 0.000856) |e|*Ang

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

Kinetic:       +556.684483
Potential:     -612.589578
External:        +0.000000
XC:            -5617.488497
Entropy (-ST):   -0.706929
Local:           -1.004718
--------------------------
Free energy:   -5675.105239
Extrapolated:  -5674.751775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   415      0.67301    1.10049
  0   416      0.73706    0.78401
  0   417      0.85178    0.33988
  0   418      0.86605    0.30148

  1   415      0.21936    1.98264
  1   416      0.37522    1.92011
  1   417      0.43567    1.85847
  1   418      0.59040    1.47294


Fermi level: 0.69317

No gap

Forces in eV/Ang:
  0 Cu   -0.00106    0.00916   -0.00005
  1 Cu   -0.00675   -0.00112    0.00643
  2 Cu   -0.00001   -0.00080    0.00570
  3 Cu    0.00046    0.00179    0.01091
  4 Cu   -0.00046   -0.00046    0.00261
  5 Cu   -0.00033   -0.00147   -0.00405
  6 Cu    0.00186   -0.00134    0.00056
  7 Cu   -0.00097   -0.00309    0.00271
  8 Cu    0.00037   -0.00424   -0.00144
  9 Cu    0.00013   -0.00382    0.00152
 10 Cu    0.00018   -0.00381   -0.00366
 11 Cu   -0.00007   -0.00330   -0.00480
 12 Cu   -0.00048   -0.00285    0.00488
 13 Cu   -0.00022   -0.00427    0.00632
 14 Cu    0.00044   -0.00405    0.00702
 15 Cu    0.00009   -0.00367    0.00050
 16 Cu    0.00041   -0.00131   -0.00662
 17 Cu   -0.00026   -0.00276    0.00060
 18 Cu    0.00101   -0.00236   -0.00163
 19 Cu    0.00208   -0.00031    0.00685
 20 Cu    0.00272    0.00020    0.00024
 21 Cu    0.00236    0.01164   -0.00154
 22 Cu    0.00161    0.00868    0.00149
 23 Cu    0.00171    0.00042   -0.00767
 24 Cu   -0.00148   -0.01100    0.00196
 25 Cu    0.00313   -0.00028   -0.00081
 26 Cu   -0.00129   -0.00042    0.00671
 27 Cu   -0.00008   -0.00265    0.01047
 28 Cu    0.00000   -0.00021    0.00183
 29 Cu   -0.00012    0.00128    0.00450
 30 Cu    0.00249    0.00121   -0.00578
 31 Cu   -0.00091    0.00239    0.00079
 32 Cu    0.00055    0.00415   -0.00725
 33 Cu   -0.00030    0.00380   -0.00368
 34 Cu    0.00019    0.00370   -0.00130
 35 Cu    0.00004    0.00316   -0.00694
 36 Cu    0.00019    0.00294   -0.00031
 37 Cu   -0.00007    0.00436    0.00076
 38 Cu    0.00027    0.00427    0.00521
 39 Cu    0.00009    0.00378    0.00299
 40 Cu    0.00061    0.00144    0.00211
 41 Cu   -0.00035    0.00263    0.00047
 42 Cu    0.00106    0.00307   -0.00338
 43 Cu    0.00174    0.00016    0.00165
 44 Cu   -0.00498    0.00035   -0.00332
 45 Cu    0.00193   -0.00974    0.00050
 46 Cu   -0.00085   -0.00900    0.00241
 47 Cu    0.00016    0.00076   -0.00730
 48 Cu    0.00525   -0.00034    0.00237
 49 Cu    0.00098    0.00859   -0.00184
 50 Cu    0.00069   -0.00273   -0.00109
 51 Cu   -0.00150   -0.00018   -0.00309
 52 Cu    0.00011   -0.00295   -0.00056
 53 Cu    0.00008   -0.00416   -0.00582
 54 Cu    0.00072   -0.00377    0.00322
 55 Cu    0.00020   -0.00312    0.00589
 56 Cu    0.00024    0.00060   -0.00277
 57 Cu   -0.00181   -0.00121    0.00408
 58 Cu   -0.00264    0.00028   -0.00001
 59 Cu    0.00046    0.00298   -0.01146
 60 Cu   -0.00274   -0.00023   -0.00127
 61 Cu   -0.00148   -0.00826   -0.00095
 62 Cu    0.00060    0.00280   -0.00115
 63 Cu   -0.00233    0.00034   -0.00858
 64 Cu    0.00070    0.00284   -0.00554
 65 Cu   -0.00016    0.00396   -0.00773
 66 Cu    0.00021    0.00376   -0.00217
 67 Cu    0.00030    0.00327    0.00377
 68 Cu    0.00070    0.00013   -0.00355
 69 Cu   -0.00157    0.00132   -0.00189
 70 Cu    0.00716    0.00111   -0.00750
 71 Cu   -0.00003   -0.00213   -0.01191
 72 Cl    0.00010   -0.00312    0.00502
 73 Cl   -0.00513   -0.00101    0.00620
 74 Cl   -0.00621   -0.00477   -0.02267
 75 Cl    0.00019    0.00319   -0.00093
 76 Cl    0.00488    0.00107   -0.00164
 77 Cl    0.00642    0.00483    0.02698

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    80.505    80.504   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    415.690   415.690   2.0% ||
Hamiltonian:                               132.874     0.276   0.0% |
 Atomic:                                     4.867     1.141   0.0% |
  XC Correction:                             3.726     3.726   0.0% |
 Calculate atomic Hamiltonians:             37.761    37.761   0.2% |
 Communicate:                                2.078     2.078   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.105     0.105   0.0% |
 XC 3D grid:                                87.785    13.205   0.1% |
  VdW-DF integral:                          74.581     2.923   0.0% |
   Convolution:                              4.610     4.610   0.0% |
   FFT:                                      2.432     2.432   0.0% |
   gather:                                  25.972    25.972   0.1% |
   hmm1:                                     1.457     1.457   0.0% |
   hmm2:                                     3.589     3.589   0.0% |
   iFFT:                                     2.485     2.485   0.0% |
   potential:                               25.692     0.363   0.0% |
    collect:                                 3.902     3.902   0.0% |
    p1:                                     11.841    11.841   0.1% |
    p2:                                      4.996     4.996   0.0% |
    sum:                                     4.590     4.590   0.0% |
   splines:                                  5.422     5.422   0.0% |
LCAO initialization:                       369.378     0.519   0.0% |
 LCAO eigensolver:                          17.418     0.003   0.0% |
  Blacs Orbital Layouts:                     1.320     0.002   0.0% |
   General diagonalize:                      1.300     1.300   0.0% |
   Redistribute coefs:                       0.011     0.011   0.0% |
   Send coefs to domains:                    0.007     0.007   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                15.634     0.002   0.0% |
   Scalapack redistribute:                   0.026     0.026   0.0% |
   blocked summation:                       15.606    15.606   0.1% |
  Potential matrix:                          0.241     0.241   0.0% |
  SparseAtomicCorrection:                    0.030     0.030   0.0% |
  Sum over cells:                            0.170     0.170   0.0% |
 LCAO to grid:                             348.080   348.080   1.6% ||
 Set positions (LCAO WFS):                   3.361     0.040   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.043     0.043   0.0% |
  ST tci:                                    0.575     0.575   0.0% |
  Scalapack redistribute:                    0.051     0.051   0.0% |
  blocked summation:                         2.451     2.451   0.0% |
  mktci:                                     0.198     0.198   0.0% |
PWDescriptor:                                0.799     0.799   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                               20094.579   627.260   3.0% ||
 Davidson:                               15409.488  4136.940  19.5% |-------|
  Apply H:                                1356.997  1330.644   6.3% |--|
   HMM T:                                   26.353    26.353   0.1% |
  Subspace diag:                          2567.591     0.063   0.0% |
   calc_h_matrix:                         1817.442   468.239   2.2% ||
    Apply H:                              1349.203  1320.833   6.2% |-|
     HMM T:                                 28.370    28.370   0.1% |
   diagonalize:                             88.895    88.895   0.4% |
   rotate_psi:                             661.192   661.192   3.1% ||
  calc. matrices:                         5570.861  2931.839  13.8% |-----|
   Apply H:                               2639.023  2586.889  12.2% |----|
    HMM T:                                  52.134    52.134   0.2% |
  diagonalize:                             563.924   563.924   2.7% ||
  rotate_psi:                             1213.175  1213.175   5.7% |-|
 Density:                                 1597.297     0.013   0.0% |
  Atomic density matrices:                   7.079     7.079   0.0% |
  Mix:                                     818.121   818.121   3.9% |-|
  Multipole moments:                         0.302     0.302   0.0% |
  Pseudo density:                          771.782   771.770   3.6% ||
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                             2373.465     4.426   0.0% |
  Atomic:                                  101.871    37.691   0.2% |
   XC Correction:                           64.180    64.180   0.3% |
  Calculate atomic Hamiltonians:           686.568   686.568   3.2% ||
  Communicate:                              52.956    52.956   0.2% |
  Poisson:                                   1.613     1.613   0.0% |
  XC 3D grid:                             1526.032   219.861   1.0% |
   VdW-DF integral:                       1306.170    53.939   0.3% |
    Convolution:                            83.934    83.934   0.4% |
    FFT:                                    41.686    41.686   0.2% |
    gather:                                513.066   513.066   2.4% ||
    hmm1:                                   26.136    26.136   0.1% |
    hmm2:                                   62.116    62.116   0.3% |
    iFFT:                                   45.379    45.379   0.2% |
    potential:                             479.912     6.189   0.0% |
     collect:                               74.264    74.264   0.3% |
     p1:                                   215.190   215.190   1.0% |
     p2:                                    88.023    88.023   0.4% |
     sum:                                   96.247    96.247   0.5% |
    splines:                                 0.003     0.003   0.0% |
 Orthonormalize:                            87.069     0.006   0.0% |
  calc_s_matrix:                            12.397    12.397   0.1% |
  inverse-cholesky:                          2.633     2.633   0.0% |
  projections:                              54.293    54.293   0.3% |
  rotate_psi_s:                             17.741    17.741   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     139.480   139.480   0.7% |
-------------------------------------------------------------------
Total:                                             21233.332 100.0%

Memory usage: 1.52 GiB
Date: Sun Oct  9 04:56:32 2022
