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

User:   thorkong@node429.cluster
Date:   Tue Oct 18 21:13:02 2022
Arch:   x86_64
Pid:    36498
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: -4472718.769496

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): 96699, 96750
  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: 70*42*192 grid
  Fine grid: 140*84*384 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 140*84*384 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: 344.08 MiB
  Calculator: 2231.76 MiB
    Density: 70.86 MiB
      Arrays: 27.99 MiB
      Localized functions: 32.10 MiB
      Mixer: 10.77 MiB
    Hamiltonian: 19.09 MiB
      Arrays: 18.30 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.78 MiB
    Wavefunctions: 2141.82 MiB
      Arrays psit_nG: 1015.69 MiB
      Eigensolver: 1095.32 MiB
      Projections: 4.94 MiB
      Projectors: 3.69 MiB
      PW-descriptor: 22.18 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: 108
Number of atomic orbitals: 1596
Number of bands in calculation: 688
Number of valence electrons: 1140
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl              Cl  |  
 |    |                            |  
 |    |               Cl           |  
 |    |      CCl   Cu      Clu     |  
 |    |       Cu                   |  
 |   Cl Cu       Cu    Cu      Cu  |  
 |    |    Cu    Cu   Cu Cu    Cu  |  
 |    |    Cu       Cu    Cu   Cu  |  
 |   CCu   Cu       Cu   Cu  Cu    |  
 |   Cu    Cu Cu    Cu Cu    Cu    |  
 |    | Cu    Cu       Cu    Cu   Cu  
 | Cu | Cu    Cu       Cu   Cu     |  
 | Cu | Cu  CuCu Cu    Cu          |  
 |    |    Cu    Cu    Cu Cu    Cu |  
 |    |    Cu    Cu Cu    Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu    Cu   Cu Cu    Cu    |  
 | Cu |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu    Cu Cu   Cu  Cu      |  
 |    Cl    Cu   Cu       Cu    Cu |  
 |    Cu    Cu       Cu    Cu      |  
 |    Cu     Cl      Cu   Cl Cu    |  
 |    |           Cl               |  
 |    |  Cl             Cul        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.491117   -0.007960    9.919020    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.532268    1.817026   10.470462    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.381525    1.896477   10.469170    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.228446    0.036387    9.936927    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.444933    0.022744   11.248113    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.723161    1.896734   11.754415    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.870215    1.809571   11.752318    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.696326   -0.003287   11.215052    ( 0.0000,  0.0000,  0.0000)
   8 Cu     8.004502    0.003328   12.254263    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.247377    1.861439   12.899404    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.401311    1.841760   12.885587    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.139368    0.011235   12.288618    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.432966   -0.000355   13.514709    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.672854    1.867894   14.111564    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.522138    1.840119   14.098834    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.294987    0.003056   13.483242    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.911405    0.006524   14.679179    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.848623    1.857231   15.247120    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.990557    1.847376   15.251841    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.764446   -0.006868   14.663847    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.075667    0.007812   15.846692    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.285017    1.846653   16.441917    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.445380    1.852557   16.450567    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.203507   -0.004212   15.854487    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526322    0.003760   17.015039    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.735211    1.842500   17.610638    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.607819    1.854734   17.602600    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.365981   -0.002032   17.006535    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.962890   -0.006615   18.210124    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.195822    1.843806   18.778382    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.046608    1.857343   18.793378    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.820723    0.002898   18.205315    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.138356   -0.017582   19.345540    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.378660    1.850775   19.943416    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.516870    1.847339   19.974711    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.289111    0.010381   19.358318    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.564099   -0.011008   20.557744    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.806853    1.847108   21.204333    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.671747    1.839064   21.169255    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.706535    0.008670   20.571814    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.089562   -0.046957   21.703983    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.366689    1.827580   22.209870    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114458    1.853923   22.241722    ( 0.0000,  0.0000,  0.0000)
  43 Cu     8.941826    0.041261   21.705721    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.277269    0.033192   22.988296    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.321469    1.858396   23.540365    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.584973    1.813497   23.522668    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.428663   -0.046026   22.989182    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.376651    3.737389    9.936927    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.529730    5.597478   10.469170    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.384063    5.518028   10.470463    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.342917    3.693040    9.919024    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.548118    3.697714   11.215051    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.722009    5.510572   11.752315    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.871366    5.597736   11.754418    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.593139    3.723745   11.248114    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.991162    3.712235   12.288619    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.253105    5.542760   12.885588    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.395583    5.562438   12.899403    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.152702    3.704328   12.254259    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.443194    3.704056   13.483246    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.670343    5.541120   14.098835    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.524650    5.568895   14.111563    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.284763    3.700645   13.514710    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.912650    3.694130   14.663847    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.842350    5.548377   15.251840    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.996828    5.558231   15.247121    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.763204    3.707523   14.679180    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.055302    3.696789   15.854485    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.297177    5.553557   16.450564    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.433223    5.547654   16.441914    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.223871    3.708813   15.846693    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.514186    3.698967   17.006537    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.756025    5.555734   17.602602    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.587005    5.543500   17.610637    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.378115    3.704760   17.015040    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.968932    3.703896   18.205316    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.194812    5.558346   18.793378    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.047612    5.544804   18.778380    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.814683    3.694383   18.210123    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.140905    3.711380   19.358317    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.368659    5.548339   19.974703    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.526866    5.551775   19.943413    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.286562    3.683416   19.345541    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.558332    3.709669   20.571813    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.819954    5.540063   21.169252    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.658657    5.548108   21.204340    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.712302    3.689993   20.557746    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.090033    3.742258   21.705727    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.262669    5.554922   22.241722    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.218481    5.528580   22.209867    ( 0.0000,  0.0000,  0.0000)
  91 Cu     8.941355    3.654039   21.703977    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.280457    3.654973   22.989182    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436769    5.514500   23.522668    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.469666    5.559398   23.540356    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.425475    3.734189   22.988295    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.661259    3.662515   24.997171    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.806315    5.790508   24.444902    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.122315    3.676342   24.932541    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.809462   -0.038485   24.997172    ( 0.0000,  0.0000,  0.0000)
 100 Cl     9.974106   -0.024653   24.932542    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.658104    2.089506   24.444896    ( 0.0000,  0.0000,  0.0000)
 102 Cl     6.004195    3.460602    9.012389    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.837310    1.874586    8.528277    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.150279    5.590072    8.463905    ( 0.0000,  0.0000,  0.0000)
 105 Cl     0.152402   -0.240397    9.012392    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.701517    1.889074    8.463906    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.014486    5.575587    8.528276    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:37:13 -8314.418113
iter:   2 21:41:14 -9525.643068  +1.58  -0.77
iter:   3 21:45:13 -7938.915188  +1.39  -0.61
iter:   4 21:49:11 -7810.717221  -0.52  -1.11
iter:   5 21:53:12 -7893.074624  -1.20  -1.28
iter:   6 21:57:13 -7784.845990  -1.64  -1.16
iter:   7 22:01:15 -7761.846161  -1.27  -1.35
iter:   8 22:05:16 -7752.409113  -1.39  -1.53
iter:   9 22:09:16 -7728.196607  -2.03  -1.52
iter:  10 22:13:16 -7721.043175  -2.29  -1.60
iter:  11 22:17:16 -7715.731339  -1.63  -1.65
iter:  12 22:21:17 -7717.205997  -2.50  -1.69
iter:  13 22:25:18 -7719.860201  -1.55  -1.74
iter:  14 22:29:22 -7718.436791  -2.05  -1.93
iter:  15 22:33:25 -7715.157387  -2.54  -2.09
iter:  16 22:37:27 -7714.159439  -2.87  -2.23
iter:  17 22:47:28 -7713.666676  -2.47  -2.34
iter:  18 22:51:28 -7713.490023  -3.52  -2.52
iter:  19 22:55:27 -7713.501481c -3.53  -2.68
iter:  20 22:59:27 -7713.516565c -3.91  -2.88
iter:  21 23:03:28 -7713.444417c -4.06  -2.95
iter:  22 23:07:31 -7713.439168c -4.81  -3.18
iter:  23 23:11:31 -7713.435461c -5.07  -3.26
iter:  24 23:15:31 -7713.435199c -5.29  -3.32
iter:  25 23:19:34 -7713.436508c -5.42  -3.36
iter:  26 23:23:56 -7713.437564c -5.14  -3.44
iter:  27 23:28:20 -7713.435568c -5.77  -3.59
iter:  28 23:32:44 -7713.435434c -5.78  -3.73
iter:  29 23:37:07 -7713.435681c -5.88  -3.80
iter:  30 23:41:24 -7713.435086c -6.17  -3.85
iter:  31 23:45:48 -7713.435105c -6.56  -4.22c
iter:  32 23:50:13 -7713.435047c -6.92  -4.32c
iter:  33 23:54:36 -7713.435087c -6.64  -4.42c
iter:  34 23:59:00 -7713.435085c -7.27  -4.52c
iter:  35 00:03:25 -7713.435087c -7.40  -4.61c
iter:  36 00:07:43 -7713.435020c -7.26  -4.54c
iter:  37 00:12:08 -7713.435017c -8.19c -4.85c

Converged after 37 iterations.

Dipole moment: (-7.183926, 17.642749, -0.002774) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +785.289242
Potential:     -856.240684
External:        +0.000000
XC:            -7640.587553
Entropy (-ST):   -0.972942
Local:           -1.409552
--------------------------
Free energy:   -7713.921488
Extrapolated:  -7713.435017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.21976    0.96289
  0   569      0.28978    0.63101
  0   570      0.31707    0.51944
  0   571      0.42920    0.20519

  1   568     -0.19104    1.96520
  1   569      0.01756    1.75038
  1   570      0.07080    1.60922
  1   571      0.12576    1.40771


Fermi level: 0.21233

No gap

Forces in eV/Ang:
  0 Cu   -0.02016    0.07446    0.05203
  1 Cu   -0.09377    0.09203    0.16700
  2 Cu   -0.06064   -0.05290   -0.04091
  3 Cu   -0.00423   -0.00126   -0.01306
  4 Cu    0.00691   -0.01587   -0.08730
  5 Cu    0.02358   -0.03136   -0.04592
  6 Cu    0.06267    0.04883   -0.03110
  7 Cu   -0.09669    0.00569    0.06525
  8 Cu   -0.00146    0.02530   -0.04547
  9 Cu   -0.04665   -0.04515   -0.00336
 10 Cu   -0.03683    0.06252    0.01758
 11 Cu   -0.00087   -0.03309    0.09720
 12 Cu    0.01506    0.02152   -0.02979
 13 Cu   -0.02195   -0.02660   -0.04182
 14 Cu   -0.02095    0.02882   -0.00840
 15 Cu   -0.03907   -0.00726    0.04215
 16 Cu   -0.01213   -0.01233   -0.03909
 17 Cu   -0.02710   -0.01223   -0.03506
 18 Cu   -0.01320    0.00848   -0.01216
 19 Cu   -0.00119    0.02216    0.01349
 20 Cu   -0.02973   -0.01398   -0.00552
 21 Cu    0.02461    0.00652   -0.00284
 22 Cu   -0.04253    0.00201    0.00099
 23 Cu    0.03668    0.00334   -0.03088
 24 Cu   -0.02418   -0.00616    0.00532
 25 Cu    0.03157    0.01458    0.00558
 26 Cu   -0.03770   -0.00378    0.03231
 27 Cu    0.04191   -0.00281    0.00055
 28 Cu    0.02472    0.01076    0.03649
 29 Cu    0.01537    0.01255    0.03969
 30 Cu    0.00356   -0.02210   -0.01166
 31 Cu    0.01205   -0.00715    0.01438
 32 Cu    0.02277    0.02694    0.04458
 33 Cu   -0.01688   -0.02120    0.02574
 34 Cu    0.03662    0.00682   -0.04164
 35 Cu    0.02222   -0.02893    0.01125
 36 Cu    0.04601    0.04367    0.00606
 37 Cu    0.00024   -0.02494    0.04119
 38 Cu    0.00543    0.03253   -0.09736
 39 Cu    0.03675   -0.06117   -0.01583
 40 Cu   -0.03038    0.03534    0.04488
 41 Cu   -0.00373    0.01491    0.08541
 42 Cu    0.10350   -0.00629   -0.05937
 43 Cu   -0.06697   -0.05171    0.03221
 44 Cu    0.09875   -0.09073   -0.16822
 45 Cu    0.01436   -0.07322   -0.05282
 46 Cu   -0.00178    0.00102    0.01073
 47 Cu    0.06672    0.05166    0.03914
 48 Cu   -0.00422   -0.00126   -0.01305
 49 Cu   -0.06064   -0.05290   -0.04091
 50 Cu   -0.09377    0.09202    0.16700
 51 Cu   -0.02019    0.07447    0.05201
 52 Cu   -0.09668    0.00568    0.06526
 53 Cu    0.06267    0.04882   -0.03108
 54 Cu    0.02357   -0.03138   -0.04594
 55 Cu    0.00690   -0.01588   -0.08732
 56 Cu   -0.00086   -0.03309    0.09720
 57 Cu   -0.03682    0.06252    0.01759
 58 Cu   -0.04666   -0.04514   -0.00335
 59 Cu   -0.00142    0.02530   -0.04545
 60 Cu   -0.03909   -0.00726    0.04213
 61 Cu   -0.02095    0.02881   -0.00840
 62 Cu   -0.02196   -0.02661   -0.04182
 63 Cu    0.01505    0.02152   -0.02981
 64 Cu   -0.00118    0.02217    0.01349
 65 Cu   -0.01319    0.00848   -0.01216
 66 Cu   -0.02709   -0.01223   -0.03506
 67 Cu   -0.01215   -0.01233   -0.03909
 68 Cu    0.03668    0.00333   -0.03087
 69 Cu   -0.04254    0.00201    0.00101
 70 Cu    0.02460    0.00652   -0.00282
 71 Cu   -0.02972   -0.01399   -0.00552
 72 Cu    0.04191   -0.00281    0.00054
 73 Cu   -0.03771   -0.00378    0.03230
 74 Cu    0.03157    0.01458    0.00559
 75 Cu   -0.02417   -0.00615    0.00532
 76 Cu    0.01203   -0.00714    0.01438
 77 Cu    0.00357   -0.02211   -0.01166
 78 Cu    0.01539    0.01256    0.03969
 79 Cu    0.02473    0.01076    0.03649
 80 Cu    0.02222   -0.02892    0.01126
 81 Cu    0.03667    0.00682   -0.04160
 82 Cu   -0.01688   -0.02120    0.02577
 83 Cu    0.02277    0.02695    0.04458
 84 Cu    0.03674   -0.06117   -0.01584
 85 Cu    0.00541    0.03254   -0.09735
 86 Cu    0.00017   -0.02494    0.04116
 87 Cu    0.04602    0.04366    0.00605
 88 Cu   -0.06698   -0.05169    0.03219
 89 Cu    0.10348   -0.00628   -0.05938
 90 Cu   -0.00371    0.01491    0.08545
 91 Cu   -0.03037    0.03538    0.04491
 92 Cu    0.06671    0.05167    0.03914
 93 Cu   -0.00180    0.00101    0.01072
 94 Cu    0.01441   -0.07323   -0.05276
 95 Cu    0.09875   -0.09072   -0.16821
 96 Cl   -0.00552    0.01232   -0.09100
 97 Cl    0.09686    0.13760   -0.13223
 98 Cl   -0.02877    0.01976    0.05397
 99 Cl   -0.00551    0.01230   -0.09102
100 Cl   -0.02877    0.01974    0.05399
101 Cl    0.09687    0.13760   -0.13218
102 Cl   -0.09559   -0.13700    0.13022
103 Cl    0.02670   -0.01919   -0.06141
104 Cl    0.00423   -0.01452    0.08315
105 Cl   -0.09559   -0.13701    0.13020
106 Cl    0.00423   -0.01452    0.08316
107 Cl    0.02670   -0.01920   -0.06140

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl              Cl  |  
 |    |                            |  
 |    |               Cl           |  
 |    |      CCl   Cu      Clu     |  
 |    |       Cu                   |  
 |   Cl Cu       Cu    Cu      Cu  |  
 |    |    Cu    Cu   Cu Cu    Cu  |  
 |    |    Cu             Cu   Cu  |  
 |   CCu   Cu       Cu   Cu  Cu    |  
 |   Cu    Cu Cu    Cu Cu    Cu    |  
 |    | Cu    Cu       Cu    Cu   Cu  
 | Cu | Cu    Cu       Cu    Cu    |  
 | Cu | Cu  CuCu Cu    Cu          |  
 |    |     Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu Cu    Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu    Cu   Cu Cu    Cu    |  
 | Cu |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu Cu Cu Cu   Cu  Cu      |  
 |    Cl    Cu   Cu       Cu    Cu |  
 |    Cu    Cu       Cu    Cu      |  
 |    Cu     Cl      Cu   Cl Cu    |  
 |    |           Cl               |  
 |    |  Cl             Cul        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.489101   -0.000514    9.924223    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.522891    1.826229   10.487162    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.375461    1.891187   10.465079    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.228023    0.036261    9.935621    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.445624    0.021157   11.239383    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.725519    1.893598   11.749823    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.876482    1.814454   11.749208    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.686657   -0.002718   11.221577    ( 0.0000,  0.0000,  0.0000)
   8 Cu     8.004356    0.005858   12.249716    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.242712    1.856924   12.899068    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.397628    1.848012   12.887345    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.139281    0.007926   12.298338    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.434472    0.001797   13.511730    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.670659    1.865234   14.107382    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.520043    1.843001   14.097994    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.291080    0.002330   13.487457    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.910192    0.005291   14.675270    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.845913    1.856008   15.243614    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.989237    1.848224   15.250625    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.764327   -0.004652   14.665196    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.072694    0.006414   15.846140    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.287478    1.847305   16.441633    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.441127    1.852758   16.450666    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.207175   -0.003878   15.851399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523904    0.003144   17.015571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.738368    1.843958   17.611196    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.604049    1.854356   17.605831    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.370172   -0.002313   17.006590    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.965362   -0.005539   18.213773    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.197359    1.845061   18.782351    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.046964    1.855133   18.792212    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.821928    0.002183   18.206753    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.140633   -0.014888   19.349998    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.376972    1.848655   19.945990    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.520532    1.848021   19.970547    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.291333    0.007488   19.359443    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.568700   -0.006641   20.558350    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.806877    1.844614   21.208452    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.672290    1.842317   21.159519    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.710210    0.002553   20.570231    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.086524   -0.043423   21.708471    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.366316    1.829071   22.218411    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.124808    1.853294   22.235785    ( 0.0000,  0.0000,  0.0000)
  43 Cu     8.935129    0.036090   21.708942    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.287144    0.024119   22.971474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.322905    1.851074   23.535083    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.584795    1.813599   23.523741    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.435335   -0.040860   22.993096    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.376229    3.737263    9.935622    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.523666    5.592188   10.465079    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.374686    5.527230   10.487163    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.340898    3.700487    9.924225    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.538450    3.698282   11.221577    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.728276    5.515454   11.749207    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.873723    5.594598   11.749824    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.593829    3.722157   11.239382    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.991076    3.708926   12.298339    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.249423    5.549012   12.887347    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.390917    5.557924   12.899068    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.152560    3.706858   12.249714    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.439285    3.703330   13.487459    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.668248    5.544001   14.097995    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.522454    5.566234   14.107381    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.286268    3.702797   13.511729    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.912532    3.696347   14.665196    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.841031    5.549225   15.250624    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.994119    5.557008   15.243615    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.761989    3.706290   14.675271    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.058970    3.697122   15.851398    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.292923    5.553758   16.450665    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.435683    5.548306   16.441632    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.220899    3.707414   15.846141    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.518377    3.698686   17.006591    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.752254    5.555356   17.605832    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.590162    5.544958   17.611196    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.375698    3.704145   17.015572    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.970135    3.703182   18.206754    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.195169    5.556135   18.792212    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.049151    5.546060   18.782349    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.817156    3.695459   18.213772    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.143127    3.708488   19.359443    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.372326    5.549021   19.970543    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.525178    5.549655   19.945990    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.288839    3.686111   19.349999    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.562006    3.703552   20.570229    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.820495    5.543317   21.159517    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.658674    5.545614   21.208456    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.716904    3.694359   20.558351    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.083335    3.737089   21.708946    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.273017    5.554294   22.235784    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.218110    5.530071   22.218412    ( 0.0000,  0.0000,  0.0000)
  91 Cu     8.938318    3.657577   21.708468    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.287128    3.660140   22.993096    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436589    5.514601   23.523740    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.471107    5.552075   23.535080    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.435350    3.725117   22.971474    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.660707    3.663747   24.988071    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.816001    5.804268   24.431679    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.119438    3.678318   24.937938    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.808911   -0.037255   24.988070    ( 0.0000,  0.0000,  0.0000)
 100 Cl     9.971229   -0.022679   24.937941    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.667791    2.103266   24.431678    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.994636    3.446902    9.025411    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.839980    1.872667    8.522136    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.150702    5.588620    8.472220    ( 0.0000,  0.0000,  0.0000)
 105 Cl     0.142843   -0.254098    9.025412    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.701094    1.887622    8.472222    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.011816    5.573667    8.522136    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:19:53 -7713.656567  -2.90
iter:   2 00:24:16 -7713.537073  -3.71  -2.76
iter:   3 00:28:39 -7713.519416c -4.63  -3.06
iter:   4 00:33:02 -7713.555715c -4.31  -3.09
iter:   5 00:37:19 -7713.501006c -4.07  -2.98
iter:   6 00:41:43 -7713.494399c -4.77  -3.53
iter:   7 00:46:06 -7713.494091c -5.58  -3.67
iter:   8 00:50:31 -7713.494176c -5.78  -3.78
iter:   9 00:54:54 -7713.493924c -5.86  -3.94
iter:  10 00:59:18 -7713.493818c -6.95  -4.11c
iter:  11 01:03:26 -7713.493625c -6.54  -4.18c
iter:  12 01:07:50 -7713.493476c -6.68  -4.18c
iter:  13 01:12:14 -7713.493497c -5.89  -4.28c
iter:  14 01:16:38 -7713.493394c -7.25  -4.53c
iter:  15 01:21:02 -7713.493387c -7.52c -4.63c

Converged after 15 iterations.

Dipole moment: (-5.840888, 17.575630, -0.001028) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +784.914231
Potential:     -855.816944
External:        +0.000000
XC:            -7640.733377
Entropy (-ST):   -0.972320
Local:           -1.371137
--------------------------
Free energy:   -7713.979547
Extrapolated:  -7713.493387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.22554    0.95425
  0   569      0.29543    0.62412
  0   570      0.32124    0.51900
  0   571      0.43280    0.20602

  1   568     -0.18763    1.96542
  1   569      0.02326    1.74676
  1   570      0.07142    1.61989
  1   571      0.12914    1.41050


Fermi level: 0.21638

No gap

Forces in eV/Ang:
  0 Cu   -0.04491    0.07375    0.03649
  1 Cu   -0.01684    0.08043    0.08572
  2 Cu   -0.03642   -0.05058   -0.01213
  3 Cu   -0.02360   -0.03499   -0.01399
  4 Cu   -0.00102    0.01286    0.07585
  5 Cu    0.00138   -0.02383   -0.02596
  6 Cu    0.00931    0.03791   -0.01572
  7 Cu   -0.06460    0.00754    0.03667
  8 Cu   -0.00554    0.02887   -0.01988
  9 Cu   -0.02462   -0.00985   -0.00024
 10 Cu   -0.03507    0.01139    0.01849
 11 Cu   -0.00788   -0.01932    0.04098
 12 Cu   -0.00402    0.01064   -0.01064
 13 Cu   -0.02049   -0.00799   -0.02553
 14 Cu   -0.01342    0.01014   -0.01285
 15 Cu   -0.02029    0.00036   -0.00456
 16 Cu   -0.01296   -0.00377   -0.01887
 17 Cu   -0.01991   -0.00850   -0.01061
 18 Cu   -0.00895    0.00779    0.00194
 19 Cu   -0.00137    0.01127    0.01328
 20 Cu   -0.01428   -0.01213    0.00366
 21 Cu    0.01138    0.00915   -0.00092
 22 Cu   -0.01755   -0.00656    0.00025
 23 Cu    0.00987    0.00992   -0.01464
 24 Cu   -0.01171   -0.00918    0.00129
 25 Cu    0.01479    0.01221   -0.00324
 26 Cu   -0.00965   -0.01000    0.01540
 27 Cu    0.01730    0.00641   -0.00003
 28 Cu    0.01966    0.00857    0.01087
 29 Cu    0.01376    0.00395    0.01748
 30 Cu    0.00148   -0.01131   -0.01304
 31 Cu    0.00919   -0.00792   -0.00149
 32 Cu    0.02046    0.00840    0.02595
 33 Cu    0.00460   -0.01064    0.00959
 34 Cu    0.01976   -0.00028    0.00238
 35 Cu    0.01340   -0.01055    0.01290
 36 Cu    0.02407    0.01037    0.00168
 37 Cu    0.00653   -0.02887    0.01906
 38 Cu    0.00704    0.01939   -0.04100
 39 Cu    0.03434   -0.01227   -0.01754
 40 Cu   -0.00268    0.02403    0.02471
 41 Cu    0.00166   -0.01332   -0.07630
 42 Cu    0.06590   -0.00773   -0.03465
 43 Cu   -0.01003   -0.03781    0.01566
 44 Cu    0.02079   -0.08005   -0.08657
 45 Cu    0.04212   -0.07367   -0.03719
 46 Cu    0.02082    0.03473    0.01294
 47 Cu    0.04001    0.05021    0.01130
 48 Cu   -0.02360   -0.03500   -0.01400
 49 Cu   -0.03642   -0.05058   -0.01213
 50 Cu   -0.01684    0.08043    0.08573
 51 Cu   -0.04492    0.07376    0.03649
 52 Cu   -0.06458    0.00754    0.03667
 53 Cu    0.00931    0.03791   -0.01571
 54 Cu    0.00138   -0.02383   -0.02596
 55 Cu   -0.00102    0.01286    0.07587
 56 Cu   -0.00788   -0.01932    0.04097
 57 Cu   -0.03507    0.01139    0.01849
 58 Cu   -0.02462   -0.00985   -0.00024
 59 Cu   -0.00553    0.02887   -0.01987
 60 Cu   -0.02029    0.00036   -0.00457
 61 Cu   -0.01342    0.01014   -0.01285
 62 Cu   -0.02049   -0.00800   -0.02553
 63 Cu   -0.00402    0.01064   -0.01064
 64 Cu   -0.00138    0.01127    0.01327
 65 Cu   -0.00895    0.00779    0.00194
 66 Cu   -0.01991   -0.00850   -0.01061
 67 Cu   -0.01297   -0.00377   -0.01887
 68 Cu    0.00988    0.00992   -0.01463
 69 Cu   -0.01755   -0.00656    0.00025
 70 Cu    0.01138    0.00915   -0.00092
 71 Cu   -0.01428   -0.01213    0.00366
 72 Cu    0.01730    0.00641   -0.00003
 73 Cu   -0.00966   -0.01001    0.01539
 74 Cu    0.01479    0.01221   -0.00324
 75 Cu   -0.01171   -0.00919    0.00129
 76 Cu    0.00918   -0.00791   -0.00149
 77 Cu    0.00148   -0.01132   -0.01303
 78 Cu    0.01378    0.00396    0.01748
 79 Cu    0.01967    0.00857    0.01087
 80 Cu    0.01341   -0.01055    0.01291
 81 Cu    0.01976   -0.00028    0.00240
 82 Cu    0.00460   -0.01064    0.00959
 83 Cu    0.02045    0.00840    0.02595
 84 Cu    0.03434   -0.01226   -0.01753
 85 Cu    0.00704    0.01940   -0.04100
 86 Cu    0.00651   -0.02886    0.01904
 87 Cu    0.02407    0.01037    0.00167
 88 Cu   -0.01004   -0.03780    0.01565
 89 Cu    0.06588   -0.00773   -0.03465
 90 Cu    0.00167   -0.01332   -0.07633
 91 Cu   -0.00268    0.02403    0.02472
 92 Cu    0.04001    0.05021    0.01130
 93 Cu    0.02083    0.03473    0.01295
 94 Cu    0.04214   -0.07367   -0.03718
 95 Cu    0.02079   -0.08004   -0.08658
 96 Cl   -0.00088   -0.01417   -0.07472
 97 Cl    0.05457    0.13712    0.01283
 98 Cl    0.03514    0.03018   -0.04582
 99 Cl   -0.00088   -0.01417   -0.07471
100 Cl    0.03515    0.03017   -0.04582
101 Cl    0.05458    0.13712    0.01282
102 Cl   -0.05463   -0.13653   -0.00989
103 Cl   -0.03627   -0.02970    0.04227
104 Cl    0.00061    0.01341    0.07159
105 Cl   -0.05464   -0.13653   -0.00989
106 Cl    0.00061    0.01340    0.07158
107 Cl   -0.03627   -0.02970    0.04227

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl              Cl  |  
 |    |                            |  
 |    |               Cl           |  
 |    |      CCl   Cu      Clu     |  
 |    |       Cu                   |  
 |   Cl Cu       Cu    Cu      Cu  |  
 |    | Cu Cu    Cu   Cu Cu    Cu  |  
 |    |    Cu             Cu   Cu  |  
 |   CCu   Cu       Cu    Cu Cu    |  
 |   Cu    Cu Cu    Cu Cu    Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu  CuCu Cu    Cu          |  
 |    |     Cu   Cu    Cu Cu    Cu |  
 |    |    Cu    Cu Cu    Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu    |  
 | Cu |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu Cu    Cu   Cu Cu       |  
 |    Cl    Cu   Cu       Cu    Cu |  
 |    Cu    Cu       Cu    Cu      |  
 |    Cu     Cl      Cu   Cl Cu    |  
 |    |           Cl               |  
 |    |  CCu            Cul        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.479333    0.018725    9.934917    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.512562    1.848046   10.515745    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.364117    1.877852   10.459700    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.223383    0.029768    9.932054    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.445971    0.022280   11.246496    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.727593    1.886818   11.741527    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.883028    1.825159   11.743930    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.667374   -0.000899   11.233325    ( 0.0000,  0.0000,  0.0000)
   8 Cu     8.003232    0.013090   12.242568    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.234604    1.851633   12.898764    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.388370    1.854928   12.892084    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.137773    0.001837   12.313343    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.434902    0.005406   13.507481    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.665216    1.861715   14.099483    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.515970    1.847083   14.094997    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.284349    0.001834   13.489883    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.906884    0.003648   14.668799    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.840180    1.853509   15.238963    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.986579    1.850305   15.250038    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.763983   -0.000878   14.668666    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.067785    0.003116   15.846382    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.291461    1.849483   16.441244    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.434631    1.851714   16.450789    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.211816   -0.001806   15.846336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519894    0.000989   17.016218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.743513    1.847318   17.611036    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.599369    1.852235   17.611144    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.376574   -0.001359   17.006628    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.970867   -0.003141   18.218580    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.201063    1.846754   18.788614    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.047509    1.851356   18.788928    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.824539    0.000182   18.207592    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.146133   -0.011271   19.358189    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.376508    1.845070   19.949733    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.526974    1.848498   19.967762    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.295501    0.003323   19.362672    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.576657   -0.001370   20.559125    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.808088    1.837409   21.215121    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.673995    1.848378   21.144496    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.719329   -0.004419   20.565800    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.083685   -0.036298   21.716457    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.366331    1.827790   22.211068    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.144857    1.851394   22.224861    ( 0.0000,  0.0000,  0.0000)
  43 Cu     8.928117    0.025181   21.714295    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.298580    0.002472   22.942643    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.331714    1.831947   23.524202    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.588463    1.820025   23.526936    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.447806   -0.027688   22.998187    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.371588    3.730768    9.932054    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.512322    5.578851   10.459699    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.364357    5.549046   10.515745    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.331127    3.719726    9.934916    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.519170    3.700100   11.233325    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.734824    5.526158   11.743931    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.875798    5.587817   11.741527    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.594176    3.723281   11.246497    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.989569    3.702837   12.313343    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.240166    5.555928   12.892085    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.382809    5.552633   12.898764    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.151439    3.714090   12.242569    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.432552    3.702833   13.489882    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.664175    5.548082   14.094996    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.517012    5.562715   14.099482    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.286696    3.706406   13.507479    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.912188    3.700122   14.668666    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.838375    5.551304   15.250038    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.988385    5.554509   15.238964    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.758678    3.704648   14.668799    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.063612    3.699193   15.846336    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.286426    5.552714   16.450789    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.439665    5.550483   16.441246    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.215991    3.704115   15.846383    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.524778    3.699640   17.006627    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.747572    5.553235   17.611143    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.595308    5.548318   17.611036    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.371690    3.701990   17.016219    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.972743    3.701183   18.207593    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.195715    5.552356   18.788928    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.052859    5.547754   18.788612    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.822663    3.697859   18.218579    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.147296    3.704323   19.362673    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.378772    5.549498   19.967764    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.524714    5.546070   19.949735    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.294338    3.689729   19.358189    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.571123    3.696581   20.565800    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.822199    5.549377   21.144497    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.659877    5.538410   21.215119    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.724863    3.699630   20.559125    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.076321    3.726182   21.714294    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.293060    5.552395   22.224860    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.218127    5.528789   22.211068    ( 0.0000,  0.0000,  0.0000)
  91 Cu     8.935480    3.664704   21.716460    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.299600    3.673314   22.998187    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.440256    5.521026   23.526936    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.479922    5.532947   23.524206    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.446785    3.703472   22.942642    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.660120    3.662110   24.967378    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.833465    5.839971   24.423800    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.123636    3.685363   24.933737    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.808324   -0.038894   24.967377    ( 0.0000,  0.0000,  0.0000)
 100 Cl     9.975429   -0.015637   24.933739    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.685258    2.138968   24.423802    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.977259    3.411353    9.033673    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.835415    1.865754    8.525115    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.151140    5.589948    8.491735    ( 0.0000,  0.0000,  0.0000)
 105 Cl     0.125465   -0.289647    9.033672    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.700655    1.888948    8.491737    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.016381    5.566754    8.525115    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:27:57 -7713.970560  -2.46
iter:   2 01:32:18 -7713.662493  -3.28  -2.56
iter:   3 01:36:43 -7713.638452c -4.12  -2.88
iter:   4 01:41:09 -7713.594480c -4.39  -2.86
iter:   5 01:45:33 -7713.568103c -3.76  -2.96
iter:   6 01:49:57 -7713.558541c -4.60  -3.33
iter:   7 01:54:22 -7713.557559c -5.26  -3.50
iter:   8 01:58:44 -7713.557417c -5.55  -3.62
iter:   9 02:03:12 -7713.558128c -5.27  -3.73
iter:  10 02:07:39 -7713.557411c -6.05  -3.95
iter:  11 02:12:07 -7713.557270c -6.14  -4.00c
iter:  12 02:16:36 -7713.556498c -5.78  -3.93
iter:  13 02:21:04 -7713.556566c -6.00  -4.24c
iter:  14 02:25:32 -7713.556380c -6.66  -4.42c
iter:  15 02:29:59 -7713.556382c -7.00  -4.51c
iter:  16 02:34:20 -7713.556389c -7.02  -4.64c
iter:  17 02:38:47 -7713.556391c -7.28  -4.75c
iter:  18 02:43:14 -7713.556395c -7.76c -4.83c

Converged after 18 iterations.

Dipole moment: (-3.268668, 17.041636, -0.001566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +786.374324
Potential:     -856.937579
External:        +0.000000
XC:            -7641.146931
Entropy (-ST):   -0.970627
Local:           -1.360895
--------------------------
Free energy:   -7714.041708
Extrapolated:  -7713.556395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.23070    0.94538
  0   569      0.30343    0.60448
  0   570      0.32427    0.52036
  0   571      0.43377    0.21053

  1   568     -0.18069    1.96419
  1   569      0.02885    1.74185
  1   570      0.07109    1.63119
  1   571      0.13084    1.41747


Fermi level: 0.21976

No gap

Forces in eV/Ang:
  0 Cu   -0.06663    0.02815    0.03018
  1 Cu    0.02316    0.03302    0.01260
  2 Cu   -0.02937   -0.01981    0.00739
  3 Cu    0.00524   -0.04433   -0.00396
  4 Cu    0.02278    0.02676    0.05094
  5 Cu   -0.03527    0.01160   -0.00691
  6 Cu   -0.05567    0.01114    0.02488
  7 Cu   -0.01107    0.00517   -0.00673
  8 Cu   -0.02994    0.02769    0.03176
  9 Cu    0.00727    0.01578    0.01685
 10 Cu   -0.01427   -0.01502    0.02829
 11 Cu   -0.00715    0.00612   -0.04596
 12 Cu   -0.02999   -0.00306    0.01778
 13 Cu   -0.01121    0.02337    0.00146
 14 Cu   -0.00014   -0.01761   -0.00512
 15 Cu   -0.02081    0.00476   -0.00822
 16 Cu   -0.01452    0.00377    0.01432
 17 Cu   -0.01081    0.00161    0.01842
 18 Cu   -0.00231    0.00505    0.00972
 19 Cu   -0.01152   -0.00449    0.00385
 20 Cu    0.00647   -0.00147    0.00249
 21 Cu   -0.00737    0.00770    0.00228
 22 Cu    0.01650   -0.01084   -0.00372
 23 Cu   -0.02545    0.00919    0.00488
 24 Cu    0.00726   -0.00796    0.00002
 25 Cu   -0.00693    0.00131    0.00055
 26 Cu    0.02638   -0.00894   -0.00280
 27 Cu   -0.01590    0.01117    0.00617
 28 Cu    0.01202   -0.00083   -0.01702
 29 Cu    0.01292   -0.00394   -0.01168
 30 Cu    0.01003    0.00421   -0.00186
 31 Cu    0.00305   -0.00591   -0.00875
 32 Cu    0.01097   -0.02314    0.00041
 33 Cu    0.03067    0.00263   -0.01341
 34 Cu    0.02200   -0.00433    0.00738
 35 Cu   -0.00040    0.01753    0.00686
 36 Cu   -0.00667   -0.01405   -0.01607
 37 Cu    0.03109   -0.02774   -0.02862
 38 Cu    0.00390   -0.00546    0.04759
 39 Cu    0.01401    0.01280   -0.02794
 40 Cu    0.03834   -0.01342    0.00682
 41 Cu   -0.02498   -0.02611   -0.04909
 42 Cu    0.00591   -0.00512    0.00583
 43 Cu    0.05732   -0.01037   -0.02470
 44 Cu   -0.02113   -0.03337   -0.01381
 45 Cu    0.06671   -0.02962   -0.03392
 46 Cu   -0.00422    0.04430    0.00049
 47 Cu    0.02956    0.02111   -0.00877
 48 Cu    0.00524   -0.04433   -0.00397
 49 Cu   -0.02937   -0.01981    0.00739
 50 Cu    0.02315    0.03302    0.01261
 51 Cu   -0.06662    0.02815    0.03019
 52 Cu   -0.01107    0.00517   -0.00673
 53 Cu   -0.05568    0.01115    0.02488
 54 Cu   -0.03527    0.01161   -0.00690
 55 Cu    0.02279    0.02676    0.05094
 56 Cu   -0.00716    0.00612   -0.04596
 57 Cu   -0.01428   -0.01502    0.02829
 58 Cu    0.00727    0.01578    0.01685
 59 Cu   -0.02996    0.02769    0.03176
 60 Cu   -0.02080    0.00476   -0.00821
 61 Cu   -0.00013   -0.01761   -0.00511
 62 Cu   -0.01120    0.02338    0.00147
 63 Cu   -0.02998   -0.00306    0.01779
 64 Cu   -0.01152   -0.00449    0.00385
 65 Cu   -0.00231    0.00505    0.00973
 66 Cu   -0.01082    0.00161    0.01841
 67 Cu   -0.01452    0.00377    0.01432
 68 Cu   -0.02545    0.00920    0.00488
 69 Cu    0.01651   -0.01084   -0.00373
 70 Cu   -0.00736    0.00770    0.00227
 71 Cu    0.00646   -0.00146    0.00249
 72 Cu   -0.01590    0.01117    0.00618
 73 Cu    0.02638   -0.00894   -0.00279
 74 Cu   -0.00693    0.00131    0.00056
 75 Cu    0.00725   -0.00797    0.00002
 76 Cu    0.00306   -0.00591   -0.00875
 77 Cu    0.01003    0.00422   -0.00186
 78 Cu    0.01292   -0.00394   -0.01167
 79 Cu    0.01202   -0.00083   -0.01701
 80 Cu   -0.00041    0.01753    0.00686
 81 Cu    0.02198   -0.00433    0.00736
 82 Cu    0.03067    0.00263   -0.01343
 83 Cu    0.01097   -0.02314    0.00041
 84 Cu    0.01403    0.01280   -0.02794
 85 Cu    0.00391   -0.00546    0.04759
 86 Cu    0.03112   -0.02774   -0.02860
 87 Cu   -0.00668   -0.01405   -0.01607
 88 Cu    0.05732   -0.01038   -0.02469
 89 Cu    0.00591   -0.00512    0.00584
 90 Cu   -0.02499   -0.02611   -0.04910
 91 Cu    0.03834   -0.01344    0.00680
 92 Cu    0.02956    0.02110   -0.00877
 93 Cu   -0.00421    0.04431    0.00050
 94 Cu    0.06669   -0.02962   -0.03395
 95 Cu   -0.02112   -0.03338   -0.01382
 96 Cl   -0.00664   -0.03187   -0.03922
 97 Cl    0.03148    0.12287    0.01382
 98 Cl    0.10340    0.03455   -0.06203
 99 Cl   -0.00664   -0.03185   -0.03921
100 Cl    0.10340    0.03456   -0.06204
101 Cl    0.03149    0.12287    0.01380
102 Cl   -0.03149   -0.12289   -0.01594
103 Cl   -0.10355   -0.03476    0.05721
104 Cl    0.00715    0.03272    0.03584
105 Cl   -0.03149   -0.12289   -0.01594
106 Cl    0.00715    0.03272    0.03583
107 Cl   -0.10355   -0.03476    0.05721

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl              Cl  |  
 |    |                            |  
 |    |               Cl           |  
 |    |      CCl    Cu     Clu    Cu  
 |    |       Cu                   |  
 |   Cl Cu       Cu    Cu       Cu |  
 |    | Cu Cu    Cu      Cu    Cu  |  
 |    |    Cu             Cu   Cu  |  
 |   CCu   Cu       Cu    Cu       |  
 |   Cu    Cu Cu    Cu CuCu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu    |  
 |    | Cu    Cu Cu    Cu    Cu    |  
 | Cu | Cu  Cu   Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu       Cu    Cu Cu    |  
 |    Cu   Cu  Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu       |  
 |    Cl    Cu   Cu       Cu    Cu |  
 |    |     Cu       Cu    Cu      |  
 |    Cu     ClCu   Cu    Cl Cu    |  
 |    |           Cl               |  
 |    |  CCu            Cul        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.462286    0.037747    9.948530    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.505156    1.870277   10.542835    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.349761    1.864536   10.455586    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.221623    0.019201    9.928778    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.450290    0.026190   11.252826    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.724403    1.883289   11.733298    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.881262    1.835477   11.743336    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.649695    0.001221   11.242308    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.997703    0.022852   12.241235    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.228728    1.848659   12.901138    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.379035    1.859949   12.900195    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.135794   -0.002344   12.319621    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.431198    0.008098   13.506335    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.659252    1.862049   14.093075    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.512561    1.848111   14.092117    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.275084    0.001896   13.492448    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.902081    0.002649   14.665377    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.833805    1.851733   15.237383    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.984024    1.852716   15.250551    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.761861    0.001706   14.671901    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.064470    0.000324   15.846559    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.293837    1.852249   16.441239    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.431334    1.849552   16.450308    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.212352    0.000946   15.842612    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.517514   -0.001784   17.016886    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.746989    1.850154   17.611400    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.598900    1.849470   17.615424    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.379883    0.000760   17.007686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.977172   -0.001382   18.220558    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.206010    1.847766   18.792398    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.049642    1.848730   18.786226    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.827120   -0.002243   18.207507    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.152140   -0.011495   19.365223    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.380190    1.842341   19.951077    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.536132    1.848469   19.964911    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.298951    0.002233   19.366134    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.582513    0.001781   20.557288    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.813770    1.827676   21.216452    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.675836    1.852617   21.138465    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.728547   -0.009744   20.558014    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.086556   -0.032638   21.724449    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.362041    1.823844   22.204803    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.162515    1.849203   22.216522    ( 0.0000,  0.0000,  0.0000)
  43 Cu     8.929643    0.014702   21.715028    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.307192   -0.019649   22.915154    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.347922    1.812822   23.509837    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.589516    1.830539   23.529312    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.463148   -0.014324   23.001818    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.369828    3.720200    9.928778    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.497967    5.565535   10.455585    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.356951    5.571276   10.542835    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.314078    3.738748    9.948527    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.501494    3.702221   11.242308    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.733058    5.536476   11.743337    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.872608    5.584288   11.733297    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.598495    3.727190   11.252826    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.987590    3.698656   12.319620    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.230831    5.560949   12.900195    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.376933    5.549660   12.901138    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.145912    3.723852   12.241238    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.423287    3.702896   13.492445    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.660766    5.549110   14.092118    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.511046    5.563049   14.093075    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.282992    3.709098   13.506334    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.910067    3.702707   14.671901    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.835820    5.553715   15.250551    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.982009    5.552732   15.237382    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.753873    3.703650   14.665377    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.064148    3.701946   15.842612    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.283128    5.550552   16.450310    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.442040    5.553249   16.441242    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.212675    3.701323   15.846559    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.528088    3.701760   17.007685    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.747103    5.550470   17.615423    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.598785    5.551154   17.611400    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.369311    3.699216   17.016886    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.975322    3.698759   18.207507    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.197848    5.549729   18.786227    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.057809    5.548767   18.792398    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.828969    3.699619   18.220558    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.150747    3.703234   19.366135    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.387931    5.549469   19.964916    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.528394    5.543341   19.951080    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.300344    3.689506   19.365222    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.580341    3.691257   20.558014    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.824040    5.553617   21.138467    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.665557    5.528678   21.216446    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.730719    3.702781   20.557287    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.077847    3.715704   21.715025    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.310715    5.550204   22.216522    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.213837    5.524843   22.204804    ( 0.0000,  0.0000,  0.0000)
  91 Cu     8.938352    3.668364   21.724454    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.314943    3.686679   23.001818    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.441309    5.531540   23.529312    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.496134    5.513820   23.509843    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.455397    3.681353   22.915152    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.658394    3.656883   24.944771    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.853555    5.886719   24.413670    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.140742    3.695794   24.924958    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.806598   -0.044121   24.944772    ( 0.0000,  0.0000,  0.0000)
 100 Cl     9.992537   -0.005207   24.924958    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.705351    2.185717   24.413674    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.957292    3.364716    9.043524    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.817967    1.855392    8.532022    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.152792    5.595017    8.512699    ( 0.0000,  0.0000,  0.0000)
 105 Cl     0.105497   -0.336283    9.043521    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.699002    1.894016    8.512700    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.033828    5.556392    8.532022    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:50:38 -7713.802145  -2.59
iter:   2 02:55:01 -7713.643229  -3.50  -2.70
iter:   3 02:59:16 -7713.619963c -4.57  -3.02
iter:   4 03:03:38 -7713.655587c -4.17  -3.06
iter:   5 03:08:02 -7713.611295c -4.23  -3.00
iter:   6 03:12:26 -7713.604405c -4.83  -3.44
iter:   7 03:16:49 -7713.604127c -5.30  -3.56
iter:   8 03:21:12 -7713.604277c -5.72  -3.68
iter:   9 03:25:35 -7713.604087c -5.59  -3.82
iter:  10 03:30:01 -7713.603951c -6.61  -4.01c
iter:  11 03:34:27 -7713.603634c -6.56  -4.07c
iter:  12 03:38:46 -7713.603564c -5.80  -4.13c
iter:  13 03:43:11 -7713.603322c -6.40  -4.15c
iter:  14 03:47:34 -7713.603258c -7.22  -4.57c
iter:  15 03:51:40 -7713.603273c -7.23  -4.64c
iter:  16 03:55:42 -7713.603304c -6.91  -4.76c
iter:  17 03:59:43 -7713.603286c -7.53c -4.91c

Converged after 17 iterations.

Dipole moment: (-0.585512, 16.090932, 0.001808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +789.137550
Potential:     -859.101645
External:        +0.000000
XC:            -7641.812391
Entropy (-ST):   -0.969369
Local:           -1.342116
--------------------------
Free energy:   -7714.087971
Extrapolated:  -7713.603286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.24094    0.93573
  0   569      0.31537    0.58926
  0   570      0.33215    0.52199
  0   571      0.43892    0.21654

  1   568     -0.16821    1.96269
  1   569      0.04021    1.73489
  1   570      0.07663    1.63942
  1   571      0.13643    1.42859


Fermi level: 0.22807

No gap

Forces in eV/Ang:
  0 Cu   -0.06567   -0.01993    0.02732
  1 Cu    0.03403   -0.00332   -0.03521
  2 Cu   -0.01057   -0.00983    0.02650
  3 Cu    0.02357   -0.02832    0.01440
  4 Cu    0.01260    0.03958    0.04626
  5 Cu   -0.04280    0.02173    0.01211
  6 Cu   -0.06944   -0.00101    0.06133
  7 Cu    0.01908    0.00117   -0.03047
  8 Cu   -0.03819    0.02247    0.06024
  9 Cu    0.01053    0.03899    0.02129
 10 Cu   -0.00765   -0.03324    0.01880
 11 Cu   -0.01522    0.02385   -0.07766
 12 Cu   -0.04397   -0.00893    0.03465
 13 Cu   -0.00439    0.03086    0.02599
 14 Cu    0.00433   -0.02010    0.00901
 15 Cu   -0.00188    0.01106   -0.02104
 16 Cu   -0.00904    0.00922    0.02724
 17 Cu   -0.00024    0.01215    0.03806
 18 Cu   -0.00130   -0.00241    0.01422
 19 Cu   -0.02084   -0.01266    0.00440
 20 Cu    0.01236    0.01001    0.00472
 21 Cu   -0.01613   -0.00045    0.00232
 22 Cu    0.03106   -0.00522   -0.01010
 23 Cu   -0.03832    0.00178    0.01705
 24 Cu    0.01585    0.00022   -0.00319
 25 Cu   -0.01334   -0.01042   -0.00416
 26 Cu    0.03912   -0.00163   -0.01713
 27 Cu   -0.03033    0.00580    0.00980
 28 Cu    0.00223   -0.01177   -0.03798
 29 Cu    0.00622   -0.00923   -0.02597
 30 Cu    0.01913    0.01231   -0.00484
 31 Cu    0.00213    0.00207   -0.01485
 32 Cu    0.00373   -0.03109   -0.02717
 33 Cu    0.04455    0.00836   -0.03000
 34 Cu    0.00337   -0.01059    0.02309
 35 Cu   -0.00520    0.02004   -0.01047
 36 Cu   -0.00961   -0.03828   -0.02303
 37 Cu    0.03807   -0.02287   -0.05675
 38 Cu    0.01233   -0.02351    0.07806
 39 Cu    0.00834    0.03288   -0.02012
 40 Cu    0.04748   -0.02405   -0.01223
 41 Cu   -0.01524   -0.03941   -0.04852
 42 Cu   -0.02483   -0.00070    0.02490
 43 Cu    0.07281    0.00223   -0.06272
 44 Cu   -0.03636    0.00278    0.03552
 45 Cu    0.06933    0.01886   -0.02973
 46 Cu   -0.01969    0.02838   -0.01670
 47 Cu    0.00625    0.01107   -0.02604
 48 Cu    0.02357   -0.02831    0.01440
 49 Cu   -0.01057   -0.00982    0.02650
 50 Cu    0.03403   -0.00332   -0.03521
 51 Cu   -0.06565   -0.01994    0.02734
 52 Cu    0.01907    0.00117   -0.03048
 53 Cu   -0.06945   -0.00101    0.06132
 54 Cu   -0.04280    0.02173    0.01212
 55 Cu    0.01260    0.03958    0.04627
 56 Cu   -0.01522    0.02386   -0.07765
 57 Cu   -0.00765   -0.03324    0.01880
 58 Cu    0.01053    0.03899    0.02128
 59 Cu   -0.03822    0.02247    0.06022
 60 Cu   -0.00186    0.01105   -0.02103
 61 Cu    0.00433   -0.02009    0.00902
 62 Cu   -0.00439    0.03086    0.02599
 63 Cu   -0.04396   -0.00893    0.03466
 64 Cu   -0.02084   -0.01267    0.00440
 65 Cu   -0.00131   -0.00240    0.01422
 66 Cu   -0.00024    0.01215    0.03806
 67 Cu   -0.00902    0.00921    0.02724
 68 Cu   -0.03832    0.00178    0.01704
 69 Cu    0.03106   -0.00522   -0.01011
 70 Cu   -0.01613   -0.00045    0.00230
 71 Cu    0.01236    0.01002    0.00472
 72 Cu   -0.03032    0.00580    0.00981
 73 Cu    0.03914   -0.00163   -0.01712
 74 Cu   -0.01334   -0.01042   -0.00416
 75 Cu    0.01584    0.00022   -0.00319
 76 Cu    0.00215    0.00206   -0.01486
 77 Cu    0.01912    0.01232   -0.00484
 78 Cu    0.00620   -0.00923   -0.02597
 79 Cu    0.00222   -0.01177   -0.03798
 80 Cu   -0.00520    0.02004   -0.01047
 81 Cu    0.00334   -0.01059    0.02306
 82 Cu    0.04455    0.00836   -0.03001
 83 Cu    0.00373   -0.03109   -0.02717
 84 Cu    0.00835    0.03288   -0.02012
 85 Cu    0.01233   -0.02351    0.07805
 86 Cu    0.03812   -0.02287   -0.05672
 87 Cu   -0.00963   -0.03828   -0.02303
 88 Cu    0.07282    0.00222   -0.06270
 89 Cu   -0.02480   -0.00071    0.02491
 90 Cu   -0.01525   -0.03941   -0.04854
 91 Cu    0.04747   -0.02407   -0.01226
 92 Cu    0.00625    0.01106   -0.02604
 93 Cu   -0.01968    0.02838   -0.01669
 94 Cu    0.06930    0.01887   -0.02978
 95 Cu   -0.03636    0.00277    0.03553
 96 Cl   -0.02165   -0.02210   -0.00689
 97 Cl    0.02669    0.11425    0.05615
 98 Cl    0.15221    0.01736   -0.04142
 99 Cl   -0.02165   -0.02208   -0.00689
100 Cl    0.15220    0.01738   -0.04143
101 Cl    0.02670    0.11425    0.05612
102 Cl   -0.02739   -0.11463   -0.05149
103 Cl   -0.15136   -0.01770    0.04403
104 Cl    0.02252    0.02347    0.00986
105 Cl   -0.02740   -0.11463   -0.05147
106 Cl    0.02251    0.02347    0.00985
107 Cl   -0.15137   -0.01770    0.04403

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl                  |  
 |    |               Cl           |  
 |    |       Cl           Clu    Cu  
 |    |      Cuu            Cu     |  
 |   Cl Cu             Cu Cl    Cu |  
 |    | Cu Cu    Cu      Cu    Cu  |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu       Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu    |  
 |    | Cu    Cu Cu    Cu    Cu    |  
 | Cu | Cu       Cu    Cu   Cu     |  
 |    | Cu  Cu   Cu       Cu    Cu |  
 |    Cu   Cu    Cu       Cu    Cu |  
 |    Cu   Cu       Cu    Cu Cu    |  
 |    Cu   Cu  Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 |    |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    Cl    Cu   Cu       Cu    Cu |  
 |    |     Cu       Cu   Cu       |  
 |    Cu     ClCu   Cu    Cl Cu    |  
 |    |           Cl               |  
 |    |  Cu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.396570    0.111074   10.001007    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.476605    1.955975   10.647266    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.294422    1.813205   10.439728    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.214839   -0.021537    9.916152    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.466940    0.041262   11.277225    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.712107    1.869685   11.701575    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.874451    1.875252   11.741044    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.581546    0.009395   11.276937    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.976390    0.060484   12.236098    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.206078    1.837197   12.910288    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.343050    1.879304   12.931460    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.128166   -0.018461   12.343821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.416921    0.018474   13.501918    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.636258    1.863338   14.068374    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.499418    1.852073   14.081019    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.239367    0.002137   13.502335    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.883567   -0.001202   14.652187    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.809230    1.844884   15.231289    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.974172    1.862009   15.252526    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.753682    0.011667   14.684370    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.051688   -0.010440   15.847242    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.302996    1.862912   16.441218    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.418621    1.841217   16.448457    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.214417    0.011559   15.828255    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.508338   -0.012477   17.019461    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.760390    1.861087   17.612802    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.597094    1.838812   17.631925    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.392641    0.008929   17.011766    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.001475    0.005398   18.228184    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.225084    1.851665   18.806985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.057865    1.838607   18.775812    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.837067   -0.011591   18.207177    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.175296   -0.012361   19.392338    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.394380    1.831820   19.956257    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.571432    1.848355   19.953921    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.312252   -0.001969   19.379478    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.605088    0.013927   20.550205    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.835671    1.790158   21.221582    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.682929    1.868957   21.115215    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.764082   -0.030270   20.527997    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.097625   -0.018529   21.755258    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.345500    1.808634   22.180653    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.230587    1.840756   22.184374    ( 0.0000,  0.0000,  0.0000)
  43 Cu     8.935527   -0.025694   21.717855    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.340389   -0.104924   22.809185    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.410405    1.739097   23.454462    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.593575    1.871069   23.538469    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.522292    0.037195   23.015812    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.363044    3.679459    9.916149    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.442629    5.514201   10.439726    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.328399    5.656971   10.647267    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.248354    3.812077   10.001000    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.433352    3.710393   11.276937    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.726249    5.576253   11.741050    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.860312    5.570683   11.701570    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.615144    3.742261   11.277226    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.979961    3.682540   12.343818    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.194845    5.580304   12.931457    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.354282    5.538198   12.910290    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.124604    3.761483   12.236108    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.387570    3.703137   13.502328    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.647624    5.553071   14.081020    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.488052    5.564335   14.068378    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.268714    3.719474   13.501916    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.901888    3.712671   14.684370    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.825971    5.563007   15.252529    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.957431    5.545882   15.231286    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.735351    3.699801   14.652183    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.066214    3.712558   15.828259    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.270413    5.542216   16.448461    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.451198    5.563912   16.441225    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.199893    3.690559   15.847240    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.540846    3.709932   17.011763    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.745295    5.539811   17.631922    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.612190    5.562087   17.612804    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.360138    3.688521   17.019458    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.985262    3.689414   18.207175    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.206071    5.539601   18.775816    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.076893    5.552669   18.806991    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.853277    3.706405   18.228185    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.164050    3.699033   19.379481    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.423236    5.549355   19.953935    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.542581    5.532819   19.956261    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.323497    3.688644   19.392334    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.615877    3.670733   20.527999    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.831134    5.569958   21.115223    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.687451    5.491161   21.221565    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.753294    3.714928   20.550202    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.083727    3.675309   21.717841    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.378773    5.541759   22.184378    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.197299    5.509632   22.180656    ( 0.0000,  0.0000,  0.0000)
  91 Cu     8.949422    3.682475   21.755272    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.374087    3.738201   23.015813    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.445366    5.572070   23.538474    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.558628    5.440087   23.454477    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.488594    3.596083   22.809180    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.651741    3.636734   24.857625    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.931001    6.066931   24.374617    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.206684    3.736004   24.891114    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.799946   -0.064267   24.857629    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.058484    0.035000   24.891108    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.782808    2.365927   24.374630    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.880321    3.184937    9.081498    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.750707    1.815446    8.558648    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.159162    5.614559    8.593516    ( 0.0000,  0.0000,  0.0000)
 105 Cl     0.028522   -0.516064    9.081489    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.692631    1.913554    8.593512    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.101088    5.516446    8.558647    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:06:14 -7716.591942  -1.40
iter:   2 04:10:15 -7715.698464  -2.25  -2.11
iter:   3 04:14:16 -7714.920513  -2.77  -2.24
iter:   4 04:18:16 -7713.677835  -3.43  -2.28
iter:   5 04:22:17 -7713.611930  -2.80  -2.50
iter:   6 04:26:26 -7713.537109c -3.73  -2.80
iter:   7 04:30:26 -7713.489511c -4.08  -2.91
iter:   8 04:34:27 -7713.485480c -4.00  -3.04
iter:   9 04:38:27 -7713.507413c -4.38  -3.16
iter:  10 04:42:27 -7713.505621c -4.61  -3.17
iter:  11 04:46:32 -7713.485125c -5.03  -3.22
iter:  12 04:50:34 -7713.475216c -4.48  -3.48
iter:  13 04:54:35 -7713.477265c -4.74  -3.67
iter:  14 04:58:35 -7713.475293c -5.86  -3.92
iter:  15 05:02:35 -7713.474735c -5.79  -3.96
iter:  16 05:06:35 -7713.474845c -6.06  -4.05c
iter:  17 05:10:35 -7713.474844c -6.31  -4.08c
iter:  18 05:14:34 -7713.474807c -6.89  -4.25c
iter:  19 05:18:34 -7713.474716c -7.06  -4.40c
iter:  20 05:22:33 -7713.474671c -6.48  -4.43c
iter:  21 05:26:35 -7713.474684c -7.10  -4.58c
iter:  22 05:30:34 -7713.474688c -7.57c -4.76c

Converged after 22 iterations.

Dipole moment: (10.440748, 10.029464, 0.012444) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +804.175090
Potential:     -870.991759
External:        +0.000000
XC:            -7644.907558
Entropy (-ST):   -0.964159
Local:           -1.268381
--------------------------
Free energy:   -7713.956768
Extrapolated:  -7713.474688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.27876    0.90985
  0   569      0.36399    0.52496
  0   570      0.36730    0.51225
  0   571      0.46260    0.23439

  1   568     -0.12044    1.95671
  1   569      0.08024    1.71735
  1   570      0.10532    1.65085
  1   571      0.15795    1.47278


Fermi level: 0.26068

No gap

Forces in eV/Ang:
  0 Cu   -0.05706   -0.24039    0.03489
  1 Cu    0.05452   -0.21193   -0.27066
  2 Cu    0.08526   -0.00898    0.12632
  3 Cu    0.06973    0.04018    0.06324
  4 Cu   -0.00951    0.07682   -0.01029
  5 Cu   -0.07070    0.05506    0.07302
  6 Cu   -0.11099   -0.03247    0.21132
  7 Cu    0.13027   -0.00567   -0.13924
  8 Cu   -0.03749    0.04548    0.21450
  9 Cu    0.02265    0.13318    0.03857
 10 Cu   -0.00101   -0.10519   -0.00076
 11 Cu   -0.04859    0.08734   -0.19030
 12 Cu   -0.10733   -0.02633    0.12744
 13 Cu    0.01866    0.05921    0.12121
 14 Cu    0.02224   -0.03116    0.07685
 15 Cu    0.07176    0.03647   -0.06439
 16 Cu    0.00971    0.03017    0.08398
 17 Cu    0.03498    0.05077    0.12468
 18 Cu    0.00441   -0.03031    0.03383
 19 Cu   -0.05297   -0.04185    0.01128
 20 Cu    0.03165    0.05177    0.01841
 21 Cu   -0.04553   -0.02810    0.00346
 22 Cu    0.08629    0.01862   -0.03344
 23 Cu   -0.08648   -0.02266    0.06642
 24 Cu    0.04482    0.02780   -0.01183
 25 Cu   -0.03365   -0.05303   -0.02435
 26 Cu    0.08734    0.02247   -0.07162
 27 Cu   -0.08552   -0.01706    0.02707
 28 Cu   -0.02955   -0.05205   -0.12749
 29 Cu   -0.01636   -0.02979   -0.08345
 30 Cu    0.05039    0.04112   -0.01762
 31 Cu   -0.00315    0.03205   -0.03781
 32 Cu   -0.02043   -0.06129   -0.12998
 33 Cu    0.10635    0.02535   -0.11883
 34 Cu   -0.06823   -0.03579    0.07824
 35 Cu   -0.02452    0.03137   -0.08669
 36 Cu   -0.01990   -0.13647   -0.04899
 37 Cu    0.03203   -0.04554   -0.20910
 38 Cu    0.04846   -0.08779    0.18756
 39 Cu    0.00775    0.11119   -0.00886
 40 Cu    0.07990   -0.05900   -0.07333
 41 Cu    0.00564   -0.07877   -0.00628
 42 Cu   -0.13557    0.00725    0.11711
 43 Cu    0.12027    0.03399   -0.22033
 44 Cu   -0.07937    0.20847    0.27877
 45 Cu    0.06926    0.24561   -0.03544
 46 Cu   -0.05535   -0.03965   -0.06355
 47 Cu   -0.10304    0.01188   -0.12244
 48 Cu    0.06973    0.04021    0.06325
 49 Cu    0.08525   -0.00896    0.12632
 50 Cu    0.05452   -0.21191   -0.27068
 51 Cu   -0.05700   -0.24042    0.03494
 52 Cu    0.13020   -0.00566   -0.13924
 53 Cu   -0.11100   -0.03248    0.21128
 54 Cu   -0.07071    0.05506    0.07304
 55 Cu   -0.00952    0.07683   -0.01026
 56 Cu   -0.04858    0.08734   -0.19028
 57 Cu   -0.00101   -0.10517   -0.00075
 58 Cu    0.02267    0.13319    0.03856
 59 Cu   -0.03755    0.04548    0.21445
 60 Cu    0.07178    0.03647   -0.06436
 61 Cu    0.02223   -0.03115    0.07685
 62 Cu    0.01866    0.05922    0.12120
 63 Cu   -0.10732   -0.02634    0.12745
 64 Cu   -0.05297   -0.04187    0.01128
 65 Cu    0.00439   -0.03029    0.03382
 66 Cu    0.03500    0.05078    0.12469
 67 Cu    0.00976    0.03017    0.08399
 68 Cu   -0.08650   -0.02265    0.06640
 69 Cu    0.08631    0.01862   -0.03346
 70 Cu   -0.04552   -0.02810    0.00343
 71 Cu    0.03165    0.05178    0.01841
 72 Cu   -0.08552   -0.01707    0.02710
 73 Cu    0.08737    0.02248   -0.07160
 74 Cu   -0.03367   -0.05304   -0.02436
 75 Cu    0.04479    0.02780   -0.01182
 76 Cu   -0.00311    0.03202   -0.03781
 77 Cu    0.05038    0.04115   -0.01764
 78 Cu   -0.01643   -0.02981   -0.08347
 79 Cu   -0.02957   -0.05208   -0.12749
 80 Cu   -0.02454    0.03135   -0.08671
 81 Cu   -0.06828   -0.03579    0.07817
 82 Cu    0.10636    0.02536   -0.11883
 83 Cu   -0.02041   -0.06131   -0.12997
 84 Cu    0.00776    0.11117   -0.00888
 85 Cu    0.04846   -0.08779    0.18752
 86 Cu    0.03213   -0.04554   -0.20899
 87 Cu   -0.01992   -0.13648   -0.04896
 88 Cu    0.12029    0.03398   -0.22026
 89 Cu   -0.13543    0.00723    0.11711
 90 Cu    0.00563   -0.07877   -0.00634
 91 Cu    0.07990   -0.05901   -0.07340
 92 Cu   -0.10301    0.01183   -0.12243
 93 Cu   -0.05533   -0.03965   -0.06356
 94 Cu    0.06915    0.24567   -0.03556
 95 Cu   -0.07936    0.20844    0.27880
 96 Cl   -0.08575    0.01452    0.10621
 97 Cl    0.04029    0.02753    0.19496
 98 Cl    0.33827   -0.10206    0.07510
 99 Cl   -0.08575    0.01454    0.10619
100 Cl    0.33824   -0.10199    0.07508
101 Cl    0.04025    0.02754    0.19484
102 Cl   -0.04284   -0.02995   -0.16950
103 Cl   -0.33095    0.09773   -0.04803
104 Cl    0.08752   -0.01095   -0.08632
105 Cl   -0.04282   -0.02995   -0.16943
106 Cl    0.08752   -0.01093   -0.08631
107 Cl   -0.33096    0.09775   -0.04804

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl                  |  
 |    |                            |  
 |    |               Cl           |  
 |    |      CCl    Cu     Clu    Cu  
 |    |       Cu                   |  
 |   Cl Cu       Cu    Cu Cl    Cu |  
 |    | Cu Cu    Cu      Cu    Cu  |  
 |    |    Cu             Cu   Cu  |  
 |   CCu   Cu       Cu    Cu       |  
 |   Cu       Cu    Cu CuCu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu    |  
 |    | Cu    Cu Cu    Cu    Cu    |  
 | Cu | Cu  Cu   Cu    Cu   Cu     |  
 |    |     Cu   Cu       Cu    Cu |  
 |    Cu   Cu    Cu       Cu    Cu |  
 |    Cu   Cu       Cu    Cu Cu    |  
 |    Cu   Cu  Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu       |  
 |    Cl    Cu   Cu       Cu    Cu |  
 |    |     Cu       Cu    Cu      |  
 |    Cu     ClCu   Cu    Cl Cu    |  
 |    |           Cl               |  
 |    |  CCu            Cul        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.446024    0.055892    9.961516    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.498090    1.891484   10.568677    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.336067    1.851834   10.451662    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.219944    0.009120    9.925654    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.454410    0.029920   11.258864    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.721361    1.879922   11.725448    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.879576    1.845319   11.742768    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.632831    0.003244   11.250877    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.992429    0.032164   12.239964    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.223123    1.845823   12.903402    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.370130    1.864739   12.907932    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.133907   -0.006332   12.325610    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.427665    0.010665   13.505242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.653562    1.862368   14.086963    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.509309    1.849091   14.089371    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.266245    0.001956   13.494894    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.897499    0.001696   14.662113    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.827724    1.850038   15.235875    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.981586    1.855015   15.251040    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.759837    0.004171   14.674986    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.061307   -0.002340   15.846728    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.296103    1.854888   16.441234    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.428188    1.847489   16.449850    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.212863    0.003573   15.839059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515243   -0.004431   17.017523    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.750305    1.852859   17.611747    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.598453    1.846833   17.619507    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.383040    0.002781   17.008696    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.983186    0.000295   18.222445    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.210730    1.848731   18.796007    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.051677    1.846225   18.783649    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.829581   -0.004556   18.207425    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.157870   -0.011710   19.371932    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.383701    1.839738   19.952359    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.544867    1.848441   19.962191    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.302243    0.001193   19.369436    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.588099    0.004787   20.555535    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.819189    1.818392   21.217721    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.677591    1.856660   21.132711    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.737340   -0.014823   20.550586    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.089295   -0.029147   21.732073    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.357948    1.820080   22.198827    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.179360    1.847113   22.208566    ( 0.0000,  0.0000,  0.0000)
  43 Cu     8.931099    0.004706   21.715728    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.315407   -0.040751   22.888931    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.363384    1.794578   23.496134    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.590520    1.840568   23.531578    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.477784   -0.001575   23.005281    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.368149    3.710118    9.925653    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.484273    5.552832   10.451661    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.349885    5.592482   10.568678    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.297814    3.756894    9.961512    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.484631    3.704243   11.250877    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.731373    5.546319   11.742771    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.869566    5.580921   11.725446    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.602615    3.730920   11.258864    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.985702    3.694668   12.325608    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.221926    5.565738   12.907931    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.371327    5.546823   12.903403    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.140639    3.733164   12.239969    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.414448    3.702956   13.494891    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.657513    5.550090   14.089371    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.505356    5.563367   14.086964    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.279459    3.711665   13.505240    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.908043    3.705173   14.674986    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.833383    5.556014   15.251040    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.975927    5.551037   15.235874    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.749290    3.702697   14.662112    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.064659    3.704572   15.839060    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.279981    5.548489   16.449852    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.444306    5.555888   16.441238    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.209512    3.698659   15.846728    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.531245    3.703782   17.008694    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.746656    5.547832   17.619506    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.602102    5.553860   17.611747    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.367041    3.696569   17.017523    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.977782    3.696446   18.207425    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.199883    5.547223   18.783651    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.062532    5.549732   18.796009    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.834984    3.701298   18.222445    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.154039    3.702194   19.369437    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.396667    5.549441   19.962198    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.531905    5.540737   19.952362    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.306073    3.689292   19.371931    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.589135    3.686178   20.550586    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.825795    5.557660   21.132715    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.670975    5.519394   21.217713    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.736306    3.705787   20.555534    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.079302    3.705707   21.715722    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.327556    5.548114   22.208568    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.209745    5.521079   22.198828    ( 0.0000,  0.0000,  0.0000)
  91 Cu     8.941091    3.671856   21.732080    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.329579    3.699429   23.005281    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.442313    5.541569   23.531579    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.511599    5.495574   23.496142    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.463612    3.660252   22.888928    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.656748    3.651897   24.923206    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.872720    5.931314   24.404006    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.157060    3.705744   24.916583    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.804952   -0.049106   24.923207    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.008856    0.004743   24.916582    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.724518    2.230311   24.404012    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.938245    3.320228    9.052921    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.801323    1.845507    8.538611    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.154368    5.599853    8.532698    ( 0.0000,  0.0000,  0.0000)
 105 Cl     0.086449   -0.380772    9.052917    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.697426    1.898851    8.532698    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.050472    5.546507    8.538611    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:37:05 -7714.882784  -1.66
iter:   2 05:41:05 -7713.970397  -2.65  -2.30
iter:   3 05:45:06 -7713.984561  -3.44  -2.55
iter:   4 05:49:06 -7713.750852c -3.78  -2.52
iter:   5 05:53:06 -7713.676500c -3.15  -2.63
iter:   6 05:57:04 -7713.631704c -4.09  -2.97
iter:   7 06:01:02 -7713.624803c -4.28  -3.10
iter:   8 06:05:02 -7713.625417c -4.37  -3.21
iter:   9 06:09:04 -7713.624124c -5.54  -3.51
iter:  10 06:13:04 -7713.619874c -4.80  -3.61
iter:  11 06:17:03 -7713.620213c -5.17  -3.72
iter:  12 06:21:02 -7713.620028c -5.88  -3.85
iter:  13 06:25:02 -7713.619880c -6.24  -3.87
iter:  14 06:29:03 -7713.619363c -5.73  -3.92
iter:  15 06:33:02 -7713.619374c -6.51  -4.20c
iter:  16 06:37:02 -7713.619256c -6.78  -4.36c
iter:  17 06:41:03 -7713.619258c -6.60  -4.43c
iter:  18 06:45:06 -7713.619292c -7.01  -4.53c
iter:  19 06:49:07 -7713.619302c -7.16  -4.64c
iter:  20 06:53:09 -7713.619287c -7.54c -4.54c

Converged after 20 iterations.

Dipole moment: (2.073318, 14.804250, 0.002971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +792.143276
Potential:     -861.466778
External:        +0.000000
XC:            -7642.483647
Entropy (-ST):   -0.968120
Local:           -1.328077
--------------------------
Free energy:   -7714.103347
Extrapolated:  -7713.619287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.25065    0.92761
  0   569      0.32705    0.57438
  0   570      0.34027    0.52180
  0   571      0.44441    0.22159

  1   568     -0.15619    1.96122
  1   569      0.05108    1.72841
  1   570      0.08247    1.64598
  1   571      0.14182    1.43951


Fermi level: 0.23615

No gap

Forces in eV/Ang:
  0 Cu   -0.06307   -0.07195    0.02481
  1 Cu    0.04529   -0.04362   -0.09025
  2 Cu    0.01057   -0.00305    0.04687
  3 Cu    0.03807   -0.01150    0.02789
  4 Cu    0.00370    0.04853    0.03652
  5 Cu   -0.05003    0.03172    0.03089
  6 Cu   -0.08016   -0.01441    0.09717
  7 Cu    0.05026   -0.00070   -0.05547
  8 Cu   -0.04179    0.01996    0.09263
  9 Cu    0.01424    0.06171    0.02672
 10 Cu   -0.00133   -0.05162    0.01064
 11 Cu   -0.02253    0.04091   -0.10656
 12 Cu   -0.05699   -0.01348    0.05658
 13 Cu    0.00341    0.03897    0.05473
 14 Cu    0.00896   -0.02353    0.02656
 15 Cu    0.01695    0.01646   -0.03149
 16 Cu   -0.00279    0.01483    0.04403
 17 Cu    0.01127    0.02270    0.06016
 18 Cu   -0.00036   -0.01021    0.01976
 19 Cu   -0.02972   -0.02074    0.00671
 20 Cu    0.01838    0.02101    0.00799
 21 Cu   -0.02404   -0.00808    0.00421
 22 Cu    0.04488    0.00054   -0.01532
 23 Cu   -0.05003   -0.00513    0.03092
 24 Cu    0.02375    0.00780   -0.00544
 25 Cu   -0.01939   -0.02151   -0.00787
 26 Cu    0.05101    0.00534   -0.03128
 27 Cu   -0.04418    0.00019    0.01482
 28 Cu   -0.00850   -0.02268   -0.05975
 29 Cu   -0.00092   -0.01491   -0.04120
 30 Cu    0.02780    0.02032   -0.00720
 31 Cu    0.00127    0.01025   -0.02025
 32 Cu   -0.00440   -0.03943   -0.05591
 33 Cu    0.05701    0.01277   -0.05013
 34 Cu   -0.01526   -0.01601    0.03698
 35 Cu   -0.01008    0.02365   -0.02805
 36 Cu   -0.01267   -0.06184   -0.02933
 37 Cu    0.04029   -0.02026   -0.08809
 38 Cu    0.02050   -0.04075    0.10773
 39 Cu    0.00354    0.05255   -0.01266
 40 Cu    0.05550   -0.03419   -0.02981
 41 Cu   -0.00648   -0.04893   -0.04241
 42 Cu   -0.05598    0.00129    0.04835
 43 Cu    0.08446    0.01542   -0.09867
 44 Cu   -0.05169    0.04255    0.09166
 45 Cu    0.06981    0.07159   -0.02808
 46 Cu   -0.03157    0.01185   -0.03066
 47 Cu   -0.01978    0.00517   -0.04588
 48 Cu    0.03807   -0.01149    0.02789
 49 Cu    0.01057   -0.00304    0.04687
 50 Cu    0.04528   -0.04361   -0.09025
 51 Cu   -0.06305   -0.07196    0.02484
 52 Cu    0.05023   -0.00069   -0.05547
 53 Cu   -0.08017   -0.01440    0.09715
 54 Cu   -0.05003    0.03172    0.03090
 55 Cu    0.00370    0.04853    0.03654
 56 Cu   -0.02254    0.04091   -0.10655
 57 Cu   -0.00134   -0.05162    0.01064
 58 Cu    0.01425    0.06171    0.02671
 59 Cu   -0.04182    0.01996    0.09260
 60 Cu    0.01696    0.01646   -0.03147
 61 Cu    0.00897   -0.02352    0.02656
 62 Cu    0.00341    0.03897    0.05473
 63 Cu   -0.05698   -0.01348    0.05659
 64 Cu   -0.02972   -0.02075    0.00671
 65 Cu   -0.00038   -0.01020    0.01976
 66 Cu    0.01127    0.02270    0.06017
 67 Cu   -0.00277    0.01482    0.04404
 68 Cu   -0.05004   -0.00512    0.03092
 69 Cu    0.04489    0.00054   -0.01533
 70 Cu   -0.02403   -0.00808    0.00419
 71 Cu    0.01838    0.02101    0.00798
 72 Cu   -0.04417    0.00019    0.01483
 73 Cu    0.05102    0.00534   -0.03127
 74 Cu   -0.01939   -0.02151   -0.00787
 75 Cu    0.02373    0.00780   -0.00544
 76 Cu    0.00129    0.01023   -0.02026
 77 Cu    0.02779    0.02033   -0.00721
 78 Cu   -0.00095   -0.01491   -0.04121
 79 Cu   -0.00851   -0.02269   -0.05974
 80 Cu   -0.01009    0.02364   -0.02806
 81 Cu   -0.01530   -0.01601    0.03694
 82 Cu    0.05701    0.01277   -0.05015
 83 Cu   -0.00439   -0.03943   -0.05590
 84 Cu    0.00356    0.05254   -0.01267
 85 Cu    0.02050   -0.04075    0.10771
 86 Cu    0.04035   -0.02026   -0.08804
 87 Cu   -0.01269   -0.06184   -0.02932
 88 Cu    0.08446    0.01541   -0.09864
 89 Cu   -0.05592    0.00128    0.04836
 90 Cu   -0.00649   -0.04893   -0.04244
 91 Cu    0.05550   -0.03421   -0.02985
 92 Cu   -0.01978    0.00515   -0.04588
 93 Cu   -0.03155    0.01185   -0.03067
 94 Cu    0.06976    0.07161   -0.02814
 95 Cu   -0.05169    0.04254    0.09167
 96 Cl   -0.03864   -0.01269    0.02394
 97 Cl    0.02473    0.09168    0.09578
 98 Cl    0.20573   -0.01101   -0.02297
 99 Cl   -0.03864   -0.01267    0.02394
100 Cl    0.20572   -0.01098   -0.02298
101 Cl    0.02472    0.09168    0.09572
102 Cl   -0.02609   -0.09231   -0.08872
103 Cl   -0.20400    0.00993    0.02802
104 Cl    0.04011    0.01446   -0.02031
105 Cl   -0.02609   -0.09231   -0.08869
106 Cl    0.04010    0.01447   -0.02031
107 Cl   -0.20400    0.00994    0.02801

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl                  |  
 |    |               Cl           |  
 |    |       Cl           Clu    Cu  
 |    |      Cuu                   |  
 |   Cl Cu       Cu    Cu Cl    Cu |  
 |    | Cu Cu    Cu      Cu    Cu  |  
 |    |    Cu             Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu CuCu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu    |  
 |    | Cu    Cu Cu    Cu    Cu    |  
 | Cu | Cu  Cu   Cu    Cu   Cu     |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu       Cu    Cu Cu    |  
 |    Cu   Cu  Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu       |  
 |    Cl    Cu   Cu       Cu    Cu |  
 |    |     Cu       Cu    Cu      |  
 |    Cu     ClCu   Cu    Cl Cu    |  
 |    |           Cl               |  
 |    |  CCu            Cul        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.432109    0.058848    9.971093    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.496832    1.899025   10.575798    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.329359    1.844567   10.453377    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.222893    0.003508    9.926647    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.456877    0.035853   11.262417    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.715709    1.880759   11.723747    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.872614    1.849542   11.751198    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.627728    0.004218   11.250970    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.985925    0.038909   12.247276    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.220829    1.849355   12.906957    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.365118    1.863540   12.912905    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.130876   -0.004971   12.320365    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.420924    0.011051   13.509499    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.650800    1.865644   14.088484    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.508200    1.847960   14.090527    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.262877    0.003384   13.494123    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.894862    0.002389   14.663954    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.825402    1.851181   15.240146    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.980127    1.855270   15.252848    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.755995    0.003819   14.677340    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.060926   -0.001834   15.847411    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.295403    1.855446   16.441570    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.430066    1.846676   16.448178    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.209155    0.004322   15.839683    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515927   -0.005009   17.017425    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.750704    1.852340   17.611315    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.602257    1.846087   17.619128    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.381220    0.003625   17.010615    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.985684   -0.000892   18.218427    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.213153    1.848041   18.794627    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.055400    1.846520   18.781531    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.831106   -0.004778   18.205814    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.160577   -0.014975   19.370645    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.390382    1.839274   19.948715    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.548291    1.847059   19.963394    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.303295    0.002308   19.368469    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.590524    0.001279   20.552027    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.825578    1.811641   21.210740    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.680489    1.855325   21.138176    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.742518   -0.013627   20.545599    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.095165   -0.030061   21.733754    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.355304    1.814070   22.194686    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.184071    1.846150   22.208211    ( 0.0000,  0.0000,  0.0000)
  43 Cu     8.938261    0.000434   21.707244    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.316685   -0.048316   22.881742    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.377445    1.791574   23.485890    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.587747    1.846185   23.529861    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.484175    0.005890   23.003405    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.371098    3.704507    9.926647    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.477565    5.545565   10.453376    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.348627    5.600024   10.575799    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.283900    3.759849    9.971090    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.479526    3.705218   11.250970    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.724410    5.550542   11.751200    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.863914    5.581758   11.723745    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.605081    3.736853   11.262418    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.982670    3.696029   12.320363    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.216913    5.564540   12.912905    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.369034    5.550355   12.906958    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.134134    3.739908   12.247280    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.411080    3.704384   13.494120    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.656405    5.548959   14.090527    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.502594    5.566643   14.088485    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.272718    3.712051   13.509498    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.904201    3.704821   14.677340    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.831924    5.556269   15.252849    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.973605    5.552180   15.240145    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.746653    3.703390   14.663952    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.060951    3.705321   15.839685    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.281860    5.547676   16.448179    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.443607    5.556446   16.441573    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.209131    3.699165   15.847410    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.529425    3.704626   17.010614    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.750461    5.547087   17.619127    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.602502    5.553340   17.611316    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.367724    3.695991   17.017424    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.979308    3.696224   18.205813    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.203605    5.547518   18.781533    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.064953    5.549042   18.794629    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.837481    3.700110   18.218427    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.155091    3.703309   19.368470    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.400089    5.548059   19.963400    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.538586    5.540274   19.948718    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.308780    3.686027   19.370644    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.594313    3.687373   20.545599    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.828694    5.556326   21.138178    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.677367    5.512643   21.210735    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.738728    3.702279   20.552026    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.086465    3.701435   21.707239    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.332270    5.547151   22.208214    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.207101    5.515068   22.194686    ( 0.0000,  0.0000,  0.0000)
  91 Cu     8.946961    3.670941   21.733760    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.335970    3.706892   23.003406    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.439541    5.547186   23.529862    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.525656    5.492571   23.485895    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.464891    3.652687   22.881741    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.652101    3.648762   24.913581    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.886225    5.963672   24.405217    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.183591    3.709633   24.912178    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.800305   -0.052239   24.913583    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.035386    0.008634   24.912175    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.738024    2.262669   24.405220    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.924697    3.287871    9.052196    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.774761    1.841556    8.542500    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.159092    5.603036    8.541759    ( 0.0000,  0.0000,  0.0000)
 105 Cl     0.072900   -0.413129    9.052193    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.692702    1.902034    8.541758    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.077035    5.542556    8.542500    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:59:42 -7713.801815  -3.00
iter:   2 07:03:48 -7713.688754  -3.73  -2.85
iter:   3 07:07:52 -7713.678892c -5.05  -3.29
iter:   4 07:11:53 -7713.677384c -4.45  -3.37
iter:   5 07:15:54 -7713.679408c -5.51  -3.67
iter:   6 07:19:56 -7713.675202c -5.70  -3.54
iter:   7 07:23:56 -7713.675896c -5.11  -3.79
iter:   8 07:27:58 -7713.675599c -6.51  -4.04c
iter:   9 07:32:00 -7713.674915c -5.66  -4.14c
iter:  10 07:36:01 -7713.674880c -6.39  -4.26c
iter:  11 07:40:04 -7713.674881c -7.08  -4.46c
iter:  12 07:44:05 -7713.674861c -7.52c -4.57c

Converged after 12 iterations.

Dipole moment: (3.803540, 13.881936, 0.003748) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +792.473298
Potential:     -861.686843
External:        +0.000000
XC:            -7642.657648
Entropy (-ST):   -0.968166
Local:           -1.319584
--------------------------
Free energy:   -7714.158944
Extrapolated:  -7713.674861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.24954    0.92573
  0   569      0.32721    0.56769
  0   570      0.33776    0.52579
  0   571      0.43958    0.22827

  1   568     -0.15477    1.96010
  1   569      0.05050    1.72627
  1   570      0.08462    1.63527
  1   571      0.13842    1.44722


Fermi level: 0.23466

No gap

Forces in eV/Ang:
  0 Cu   -0.04911   -0.06056    0.00899
  1 Cu    0.02991   -0.03843   -0.08474
  2 Cu    0.01450    0.00024    0.03921
  3 Cu    0.03681   -0.00445    0.02946
  4 Cu   -0.00587    0.03139   -0.02142
  5 Cu   -0.03414    0.02470    0.03864
  6 Cu   -0.05374   -0.01591    0.08056
  7 Cu    0.03122   -0.00091   -0.03074
  8 Cu   -0.03582    0.00229    0.07467
  9 Cu   -0.00029    0.04663    0.02086
 10 Cu   -0.00050   -0.02917    0.00219
 11 Cu   -0.02366    0.03490   -0.06123
 12 Cu   -0.03982   -0.01370    0.03541
 13 Cu   -0.00147    0.02505    0.05165
 14 Cu    0.00215   -0.00469    0.02775
 15 Cu    0.02142    0.02117   -0.01201
 16 Cu    0.00154    0.01210    0.03466
 17 Cu    0.01081    0.01585    0.04551
 18 Cu   -0.00269   -0.00481    0.01492
 19 Cu   -0.02636   -0.01345    0.00267
 20 Cu    0.01444    0.02135    0.00656
 21 Cu   -0.02013   -0.01276   -0.00154
 22 Cu    0.03292    0.00637   -0.00707
 23 Cu   -0.03596   -0.00907    0.02731
 24 Cu    0.02022    0.01249   -0.00047
 25 Cu   -0.01575   -0.02172   -0.00707
 26 Cu    0.03621    0.00896   -0.02808
 27 Cu   -0.03215   -0.00573    0.00650
 28 Cu   -0.00892   -0.01573   -0.04569
 29 Cu   -0.00384   -0.01213   -0.03443
 30 Cu    0.02498    0.01343   -0.00421
 31 Cu    0.00329    0.00475   -0.01581
 32 Cu    0.00094   -0.02585   -0.05466
 33 Cu    0.04023    0.01338   -0.03323
 34 Cu   -0.01943   -0.02109    0.01362
 35 Cu   -0.00301    0.00484   -0.03074
 36 Cu    0.00048   -0.04688   -0.02516
 37 Cu    0.03528   -0.00267   -0.07415
 38 Cu    0.02259   -0.03505    0.05944
 39 Cu    0.00148    0.02993   -0.00568
 40 Cu    0.03813   -0.02700   -0.03881
 41 Cu    0.00246   -0.02996    0.02390
 42 Cu   -0.03459    0.00149    0.02350
 43 Cu    0.05716    0.01725   -0.08313
 44 Cu   -0.03582    0.03827    0.08633
 45 Cu    0.05584    0.06035   -0.00959
 46 Cu   -0.03294    0.00516   -0.02896
 47 Cu   -0.02111   -0.00111   -0.03638
 48 Cu    0.03681   -0.00444    0.02947
 49 Cu    0.01450    0.00025    0.03921
 50 Cu    0.02991   -0.03842   -0.08475
 51 Cu   -0.04909   -0.06057    0.00900
 52 Cu    0.03120   -0.00090   -0.03074
 53 Cu   -0.05374   -0.01591    0.08055
 54 Cu   -0.03415    0.02471    0.03865
 55 Cu   -0.00587    0.03139   -0.02143
 56 Cu   -0.02366    0.03490   -0.06122
 57 Cu   -0.00051   -0.02917    0.00219
 58 Cu   -0.00029    0.04663    0.02086
 59 Cu   -0.03584    0.00229    0.07465
 60 Cu    0.02143    0.02117   -0.01200
 61 Cu    0.00215   -0.00468    0.02775
 62 Cu   -0.00146    0.02505    0.05164
 63 Cu   -0.03981   -0.01370    0.03542
 64 Cu   -0.02636   -0.01346    0.00267
 65 Cu   -0.00270   -0.00480    0.01491
 66 Cu    0.01081    0.01585    0.04552
 67 Cu    0.00156    0.01210    0.03467
 68 Cu   -0.03597   -0.00907    0.02730
 69 Cu    0.03292    0.00637   -0.00708
 70 Cu   -0.02012   -0.01276   -0.00155
 71 Cu    0.01444    0.02135    0.00656
 72 Cu   -0.03215   -0.00574    0.00651
 73 Cu    0.03622    0.00897   -0.02807
 74 Cu   -0.01576   -0.02173   -0.00707
 75 Cu    0.02021    0.01249   -0.00047
 76 Cu    0.00331    0.00474   -0.01581
 77 Cu    0.02498    0.01344   -0.00422
 78 Cu   -0.00387   -0.01214   -0.03443
 79 Cu   -0.00893   -0.01573   -0.04569
 80 Cu   -0.00302    0.00483   -0.03075
 81 Cu   -0.01945   -0.02109    0.01359
 82 Cu    0.04023    0.01338   -0.03324
 83 Cu    0.00095   -0.02585   -0.05465
 84 Cu    0.00148    0.02992   -0.00569
 85 Cu    0.02260   -0.03505    0.05942
 86 Cu    0.03532   -0.00268   -0.07412
 87 Cu    0.00047   -0.04688   -0.02515
 88 Cu    0.05717    0.01724   -0.08311
 89 Cu   -0.03455    0.00148    0.02350
 90 Cu    0.00245   -0.02995    0.02390
 91 Cu    0.03813   -0.02702   -0.03884
 92 Cu   -0.02110   -0.00112   -0.03638
 93 Cu   -0.03293    0.00516   -0.02896
 94 Cu    0.05580    0.06036   -0.00962
 95 Cu   -0.03582    0.03826    0.08634
 96 Cl   -0.03608    0.00584    0.02292
 97 Cl    0.03716    0.07653    0.03735
 98 Cl    0.19124   -0.01833   -0.01291
 99 Cl   -0.03609    0.00585    0.02291
100 Cl    0.19124   -0.01832   -0.01289
101 Cl    0.03715    0.07654    0.03734
102 Cl   -0.03753   -0.07773   -0.03823
103 Cl   -0.19003    0.01751    0.02154
104 Cl    0.03638   -0.00411   -0.01616
105 Cl   -0.03753   -0.07773   -0.03821
106 Cl    0.03638   -0.00410   -0.01616
107 Cl   -0.19003    0.01751    0.02154

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl                  |  
 |    |               Cl           |  
 |    |       Cl           Clu    Cu  
 |   Cl       Cu            Cu     |  
 |    | Cu             Cu Cl    Cu |  
 |    | Cu Cu    Cu   Cu  Cu   Cu  |  
 |    |    Cu             Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu    |  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu  Cu   Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu       Cu    Cu Cu    |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    Cl    Cu   Cu       Cu    Cu |  
 |    Cu    Cu       Cu   Cu       |  
 |    Cu     ClCu   Cu    Cl Cu    |  
 |    |           Cl               |  
 |    |  Cu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.378812    0.070167   10.007774    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.492012    1.927910   10.603074    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.303666    1.816733   10.459945    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.234187   -0.017984    9.930454    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.466323    0.058579   11.276026    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.694063    1.883962   11.717231    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.845948    1.865714   11.783486    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.608182    0.007950   11.251327    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.961012    0.064741   12.275285    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.212039    1.862882   12.920574    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.345919    1.858946   12.931956    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.119265    0.000243   12.300275    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.395103    0.012528   13.525802    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.640221    1.878189   14.094311    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.503953    1.843625   14.094954    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.249973    0.008855   13.491169    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.884760    0.005041   14.671003    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.816509    1.855559   15.256506    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.974542    1.856245   15.259774    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.741279    0.002470   14.686356    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.059469    0.000103   15.850025    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.292721    1.857584   16.442859    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.437261    1.843563   16.441773    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.194955    0.007191   15.842075    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.518545   -0.007224   17.017046    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.752233    1.850351   17.609661    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.616825    1.843232   17.617675    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.374250    0.006858   17.017967    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.995250   -0.005441   18.203035    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.222431    1.845398   18.789339    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.069659    1.847649   18.773420    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.836949   -0.005625   18.199643    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.170943   -0.027481   19.365716    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.415974    1.837500   19.934761    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.561403    1.841766   19.968003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.307327    0.006578   19.364765    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.599809   -0.012157   20.538590    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.850049    1.785784   21.184001    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.691589    1.850213   21.159105    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.762349   -0.009047   20.526500    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.117646   -0.033563   21.740193    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.345178    1.791048   22.178827    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.202114    1.842463   22.206852    ( 0.0000,  0.0000,  0.0000)
  43 Cu     8.965695   -0.015927   21.674747    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.321582   -0.077290   22.854209    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.431299    1.780068   23.446654    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.577126    1.867700   23.523285    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.508654    0.034480   22.996222    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.382391    3.683016    9.930452    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.451872    5.517733   10.459945    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.343805    5.628910   10.603073    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.230607    3.771166   10.007777    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.459974    3.708951   11.251326    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.697742    5.566715   11.783486    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.842268    5.584962   11.717231    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.614525    3.759578   11.276031    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.971058    3.701244   12.300275    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.197712    5.559948   12.931955    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.360248    5.563883   12.920573    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.109216    3.765741   12.275284    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.398180    3.709855   13.491169    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.652160    5.544626   14.094954    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.492014    5.579188   14.094314    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.246900    3.713528   13.525804    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.889485    3.703471   14.686355    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.826337    5.557246   15.259776    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.964712    5.556559   15.256505    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.736554    3.706042   14.671002    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.046748    3.708192   15.842075    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.289056    5.544563   16.441772    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.440926    5.558583   16.442857    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.207673    3.701104   15.850023    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.522456    3.707859   17.017968    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.765034    5.544232   17.617675    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.604031    5.551350   17.609664    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.370339    3.693775   17.017046    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.985152    3.695373   18.199641    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.217861    5.548648   18.773421    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.074226    5.546399   18.789342    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.847048    3.695560   18.203037    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.159120    3.707577   19.364766    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.413196    5.542766   19.968001    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.564177    5.538501   19.934761    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.319150    3.673521   19.365714    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.614147    3.691951   20.526499    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.839795    5.551214   21.159104    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.701850    5.486786   21.184006    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.748008    3.688841   20.538592    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.113900    3.685072   21.674748    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.350324    5.543461   22.206858    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.196976    5.492047   22.178821    ( 0.0000,  0.0000,  0.0000)
  91 Cu     8.969443    3.667437   21.740192    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.360451    3.735479   22.996223    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.428922    5.568701   23.523286    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.579500    5.481068   23.446645    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.469789    3.623710   22.854210    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.634304    3.636757   24.876715    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.937951    6.087610   24.409856    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.285209    3.724530   24.895307    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.782509   -0.064238   24.876718    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.137003    0.023538   24.895299    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.789753    2.386608   24.409849    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.872804    3.163937    9.049420    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.673023    1.826421    8.557399    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.177186    5.615229    8.576466    ( 0.0000,  0.0000,  0.0000)
 105 Cl     0.021007   -0.537063    9.049422    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.674609    1.914227    8.576463    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.178774    5.527425    8.557396    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:50:38 -7715.919769  -1.83
iter:   2 07:54:39 -7714.350145  -2.49  -2.23
iter:   3 07:58:40 -7714.362315  -3.27  -2.53
iter:   4 08:02:40 -7713.851972c -3.91  -2.51
iter:   5 08:06:43 -7713.823864c -3.53  -2.80
iter:   6 08:10:44 -7713.815139c -4.27  -3.05
iter:   7 08:14:48 -7713.806651c -3.90  -3.20
iter:   8 08:18:55 -7713.812952c -4.70  -3.38
iter:   9 08:23:02 -7713.802452c -4.84  -3.53
iter:  10 08:27:07 -7713.800397c -5.40  -3.62
iter:  11 08:31:11 -7713.798748c -5.48  -3.72
iter:  12 08:35:13 -7713.798699c -6.19  -3.83
iter:  13 08:39:15 -7713.798555c -5.87  -3.89
iter:  14 08:43:15 -7713.798492c -7.01  -4.30c
iter:  15 08:47:16 -7713.798453c -7.05  -4.35c
iter:  16 08:51:18 -7713.798458c -6.58  -4.45c
iter:  17 08:55:20 -7713.798496c -7.36  -4.61c
iter:  18 08:59:23 -7713.798495c -7.62c -4.64c

Converged after 18 iterations.

Dipole moment: (10.940079, 10.034955, -0.000445) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +794.721372
Potential:     -863.410111
External:        +0.000000
XC:            -7643.337422
Entropy (-ST):   -0.967366
Local:           -1.288651
--------------------------
Free energy:   -7714.282178
Extrapolated:  -7713.798495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.24566    0.92339
  0   569      0.32936    0.54160
  0   570      0.33166    0.53257
  0   571      0.42387    0.25226

  1   568     -0.14871    1.95581
  1   569      0.04479    1.72946
  1   570      0.09909    1.57574
  1   571      0.12550    1.48081


Fermi level: 0.23031

No gap

Forces in eV/Ang:
  0 Cu   -0.00017   -0.02895   -0.05813
  1 Cu   -0.02454   -0.01694   -0.04913
  2 Cu    0.03880    0.01718    0.02901
  3 Cu    0.02964    0.01973    0.03055
  4 Cu   -0.05920   -0.04996   -0.21928
  5 Cu    0.01961    0.00094    0.07457
  6 Cu    0.03707   -0.03516    0.01961
  7 Cu   -0.03755   -0.00384    0.07160
  8 Cu   -0.01798   -0.07449    0.01054
  9 Cu   -0.05462    0.00318   -0.00360
 10 Cu    0.00381    0.05296   -0.03811
 11 Cu   -0.03070    0.01315    0.11131
 12 Cu    0.02263   -0.01118   -0.03702
 13 Cu   -0.01866   -0.01775    0.05579
 14 Cu   -0.02525    0.05995    0.04396
 15 Cu    0.03926    0.04433    0.05909
 16 Cu    0.01421    0.00472    0.01423
 17 Cu    0.01471   -0.00429    0.00086
 18 Cu   -0.01476    0.00822   -0.00030
 19 Cu   -0.01869    0.01528   -0.00224
 20 Cu    0.00018    0.02449    0.00461
 21 Cu   -0.00647   -0.02950   -0.01364
 22 Cu   -0.01968    0.02830    0.02590
 23 Cu    0.02295   -0.02662    0.02721
 24 Cu    0.00821    0.02916    0.01732
 25 Cu   -0.00126   -0.02379   -0.00145
 26 Cu   -0.02477    0.02609   -0.02395
 27 Cu    0.02014   -0.02848   -0.01940
 28 Cu   -0.01600    0.00492    0.00164
 29 Cu   -0.01027   -0.00519   -0.01417
 30 Cu    0.02007   -0.01407    0.00372
 31 Cu    0.01414   -0.00903    0.00332
 32 Cu    0.02010    0.01692   -0.05685
 33 Cu   -0.02193    0.01191    0.02944
 34 Cu   -0.03624   -0.04578   -0.06847
 35 Cu    0.02565   -0.05912   -0.04247
 36 Cu    0.05113   -0.00305    0.00065
 37 Cu    0.02032    0.07506   -0.02034
 38 Cu    0.03606   -0.01392   -0.11748
 39 Cu   -0.00669   -0.05529    0.03327
 40 Cu   -0.02442   -0.00126   -0.07397
 41 Cu    0.05581    0.05835    0.24831
 42 Cu    0.04227    0.00296   -0.06854
 43 Cu   -0.04089    0.03616   -0.01907
 44 Cu    0.02377    0.01979    0.04876
 45 Cu    0.00080    0.02854    0.06339
 46 Cu   -0.03504   -0.01748   -0.02441
 47 Cu   -0.03437   -0.02625   -0.02139
 48 Cu    0.02964    0.01972    0.03056
 49 Cu    0.03880    0.01717    0.02902
 50 Cu   -0.02453   -0.01694   -0.04913
 51 Cu   -0.00019   -0.02895   -0.05816
 52 Cu   -0.03753   -0.00385    0.07161
 53 Cu    0.03708   -0.03516    0.01962
 54 Cu    0.01961    0.00095    0.07456
 55 Cu   -0.05918   -0.04997   -0.21932
 56 Cu   -0.03070    0.01315    0.11131
 57 Cu    0.00382    0.05295   -0.03810
 58 Cu   -0.05464    0.00318   -0.00360
 59 Cu   -0.01797   -0.07449    0.01054
 60 Cu    0.03924    0.04433    0.05909
 61 Cu   -0.02526    0.05994    0.04395
 62 Cu   -0.01865   -0.01775    0.05577
 63 Cu    0.02262   -0.01118   -0.03703
 64 Cu   -0.01869    0.01528   -0.00224
 65 Cu   -0.01476    0.00821   -0.00031
 66 Cu    0.01473   -0.00429    0.00087
 67 Cu    0.01421    0.00472    0.01424
 68 Cu    0.02296   -0.02663    0.02721
 69 Cu   -0.01967    0.02830    0.02592
 70 Cu   -0.00647   -0.02950   -0.01363
 71 Cu    0.00020    0.02449    0.00461
 72 Cu    0.02014   -0.02849   -0.01942
 73 Cu   -0.02479    0.02609   -0.02395
 74 Cu   -0.00128   -0.02379   -0.00146
 75 Cu    0.00821    0.02916    0.01732
 76 Cu    0.01415   -0.00901    0.00334
 77 Cu    0.02009   -0.01407    0.00373
 78 Cu   -0.01026   -0.00518   -0.01419
 79 Cu   -0.01602    0.00492    0.00162
 80 Cu    0.02566   -0.05912   -0.04246
 81 Cu   -0.03620   -0.04579   -0.06846
 82 Cu   -0.02193    0.01191    0.02944
 83 Cu    0.02009    0.01691   -0.05685
 84 Cu   -0.00672   -0.05528    0.03327
 85 Cu    0.03606   -0.01392   -0.11748
 86 Cu    0.02029    0.07505   -0.02036
 87 Cu    0.05117   -0.00304    0.00064
 88 Cu   -0.04088    0.03616   -0.01908
 89 Cu    0.04223    0.00297   -0.06857
 90 Cu    0.05579    0.05837    0.24838
 91 Cu   -0.02441   -0.00126   -0.07396
 92 Cu   -0.03438   -0.02623   -0.02140
 93 Cu   -0.03505   -0.01750   -0.02442
 94 Cu    0.00084    0.02853    0.06347
 95 Cu    0.02375    0.01979    0.04877
 96 Cl   -0.07241    0.04686    0.04165
 97 Cl    0.09540    0.06719   -0.09737
 98 Cl    0.17796   -0.06739    0.01045
 99 Cl   -0.07242    0.04681    0.04163
100 Cl    0.17797   -0.06743    0.01052
101 Cl    0.09538    0.06720   -0.09730
102 Cl   -0.09477   -0.06900    0.07082
103 Cl   -0.17854    0.06746   -0.00352
104 Cl    0.07150   -0.04588   -0.03957
105 Cl   -0.09476   -0.06901    0.07079
106 Cl    0.07150   -0.04587   -0.03955
107 Cl   -0.17854    0.06744   -0.00350

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl                  |  
 |    |                Cl          |  
 |    |       Cl           Clu    Cu  
 |    Cl      Cu            Cu     |  
 |    | Cu             Cu Cl    Cu |  
 |    | Cu Cu    Cu   Cu  Cu   Cu  |  
 |    |    Cu             Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu    Cu Cu    Cu    |  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu  Cu   Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu       Cu    Cu Cu    |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    |     Cu   Cu       Cu    CuCl  
 |    Cu    Cu       Cu   Cu       |  
 |    Cu     ClCu   Cu    Cl Cu    |  
 |    |          Cl                |  
 |    |  Cu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.327788    0.083811   10.035600    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.483745    1.958539   10.628491    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.282444    1.790391   10.468031    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.245598   -0.038156    9.936038    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.467695    0.073183   11.267134    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.677326    1.885063   11.718435    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.827326    1.878672   11.812285    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.580631    0.011452   11.263940    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.936267    0.080533   12.299246    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.195770    1.873988   12.932121    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.326685    1.862665   12.945867    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.104799    0.004641   12.299818    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.375027    0.013252   13.534294    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.626729    1.886516   14.103814    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.495958    1.847896   14.102833    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.241290    0.019175   13.495864    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.876366    0.007589   14.677418    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.808652    1.857914   15.269822    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.967100    1.859034   15.265959    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.726077    0.004197   14.694905    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.057158    0.003631   15.853127    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.290488    1.856774   16.442203    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.439678    1.843557   16.439609    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.186068    0.007451   15.846256    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.520919   -0.006533   17.019081    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.754505    1.846873   17.607930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.625838    1.842917   17.614855    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.372079    0.006934   17.021884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.003515   -0.007830   18.190935    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.230663    1.842809   18.784407    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.084618    1.845878   18.765938    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.844568   -0.008448   18.194568    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.184435   -0.035834   19.356968    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.436010    1.836607   19.927333    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.570630    1.831431   19.963279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.315179    0.002321   19.357788    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.616026   -0.023063   20.526997    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.874847    1.770045   21.159891    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.706135    1.845834   21.159547    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.781669   -0.013233   20.512046    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.134440   -0.034981   21.738887    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.342794    1.777246   22.189566    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.228947    1.838869   22.193972    ( 0.0000,  0.0000,  0.0000)
  43 Cu     8.984445   -0.028898   21.645858    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.330276   -0.107606   22.828395    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.482588    1.766169   23.417142    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.565355    1.888149   23.515918    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.529788    0.060318   22.988444    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.393802    3.662845    9.936037    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.430650    5.491392   10.468030    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.335538    5.659539   10.628488    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.179585    3.784808   10.035603    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.432421    3.712454   11.263939    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.679120    5.579673   11.812284    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.825531    5.586064   11.718435    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.615896    3.774181   11.267137    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.956592    3.705642   12.299820    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.178478    5.563668   12.945866    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.343979    5.574990   12.932119    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.084467    3.781534   12.299242    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.389497    3.720175   13.495867    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.644166    5.548897   14.102832    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.478523    5.587517   14.103817    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.226825    3.714252   13.534298    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.874283    3.705196   14.694904    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.818892    5.560035   15.265960    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.956856    5.558915   15.269822    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.728163    3.708589   14.677418    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.037860    3.708453   15.846256    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.291473    5.544558   16.439609    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.438695    5.557774   16.442200    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.205363    3.704632   15.853125    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.520287    3.707935   17.021887    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.774049    5.543917   17.614856    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.606300    5.547872   17.607932    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.372710    3.694466   17.019081    ( 0.0000,  0.0000,  0.0000)
  76 Cu     1.992774    3.692548   18.194567    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.232820    5.546879   18.765938    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.082456    5.543809   18.784410    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.855311    3.693171   18.190937    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.166972    3.703319   19.357789    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.422422    5.532432   19.963273    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.584212    5.537607   19.927330    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.332643    3.665166   19.356967    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.633467    3.687764   20.512043    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.854342    5.546834   21.159543    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.726654    5.471044   21.159901    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.764224    3.677934   20.527000    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.132651    3.672099   21.645861    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.377160    5.539865   22.193979    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.194590    5.478247   22.189563    ( 0.0000,  0.0000,  0.0000)
  91 Cu     8.986238    3.666016   21.738883    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.381586    3.761315   22.988445    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.417152    5.589148   23.515919    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.630785    5.467169   23.417134    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.478481    3.593393   22.828400    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.609979    3.630250   24.842789    ( 0.0000,  0.0000,  0.0000)
  97 Cl     6.999604    6.216712   24.401758    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.399183    3.732548   24.876625    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.758182   -0.070745   24.842790    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.250977    0.031556   24.876619    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.851407    2.515712   24.401750    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.811100    3.034660    9.055815    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.558760    1.818250    8.574746    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.201631    5.621970    8.608385    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.040697   -0.666342    9.055818    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.650164    1.920970    8.608381    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.293038    5.519254    8.574744    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:05:58 -7716.070783  -1.89
iter:   2 09:10:00 -7714.076712  -2.50  -2.23
iter:   3 09:14:02 -7713.929475  -3.98  -2.77
iter:   4 09:18:03 -7713.993171c -4.12  -2.86
iter:   5 09:22:03 -7713.909368c -3.85  -2.82
iter:   6 09:26:06 -7713.903393c -4.85  -3.18
iter:   7 09:30:09 -7713.905306c -4.00  -3.25
iter:   8 09:34:12 -7713.900968c -5.30  -3.49
iter:   9 09:38:16 -7713.896472c -5.02  -3.68
iter:  10 09:42:22 -7713.895959c -5.75  -3.80
iter:  11 09:46:27 -7713.896344c -5.84  -3.89
iter:  12 09:50:30 -7713.895952c -6.28  -3.91
iter:  13 09:54:35 -7713.895758c -6.81  -4.09c
iter:  14 09:58:40 -7713.895721c -6.78  -4.22c
iter:  15 10:02:45 -7713.895762c -6.50  -4.31c
iter:  16 10:06:46 -7713.895751c -7.46c -4.39c

Converged after 16 iterations.

Dipole moment: (20.226224, 7.369961, 0.006265) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +799.634005
Potential:     -867.365468
External:        +0.000000
XC:            -7644.442190
Entropy (-ST):   -0.964800
Local:           -1.239698
--------------------------
Free energy:   -7714.378151
Extrapolated:  -7713.895751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.25344    0.93048
  0   569      0.33363    0.56135
  0   570      0.35561    0.47701
  0   571      0.42259    0.27631

  1   568     -0.13150    1.95222
  1   569      0.05424    1.72890
  1   570      0.12443    1.51933
  1   571      0.12906    1.50225


Fermi level: 0.23952

No gap

Forces in eV/Ang:
  0 Cu    0.04581   -0.02209   -0.10399
  1 Cu   -0.09061   -0.02492    0.01671
  2 Cu    0.08721    0.01501    0.04804
  3 Cu   -0.01990    0.03929    0.03053
  4 Cu   -0.06888   -0.07646   -0.19760
  5 Cu    0.02504   -0.02612    0.07501
  6 Cu    0.05865   -0.04344   -0.03341
  7 Cu   -0.05759    0.00128    0.07329
  8 Cu    0.02718   -0.10345   -0.01333
  9 Cu   -0.05585   -0.00878   -0.02461
 10 Cu    0.01886    0.04262   -0.07851
 11 Cu   -0.05508    0.00349    0.17767
 12 Cu    0.04950    0.00015   -0.03936
 13 Cu   -0.01077   -0.03471    0.04383
 14 Cu   -0.03742    0.06555    0.03027
 15 Cu    0.03861    0.04047    0.05048
 16 Cu    0.01811    0.00803    0.00445
 17 Cu    0.02388   -0.00430   -0.03715
 18 Cu   -0.02310    0.00884   -0.02152
 19 Cu   -0.00187    0.02977   -0.01525
 20 Cu   -0.01128    0.01670   -0.00596
 21 Cu    0.00062   -0.03130   -0.01788
 22 Cu   -0.04570    0.03734    0.03745
 23 Cu    0.05813   -0.02260    0.00806
 24 Cu    0.00045    0.03141    0.01426
 25 Cu    0.01168   -0.01676    0.00071
 26 Cu   -0.06022    0.02178   -0.01112
 27 Cu    0.04569   -0.03770   -0.03974
 28 Cu   -0.02652    0.00382    0.03347
 29 Cu   -0.01275   -0.00757   -0.01216
 30 Cu    0.00526   -0.02942    0.00991
 31 Cu    0.02191   -0.00836    0.02034
 32 Cu    0.01235    0.03427   -0.04997
 33 Cu   -0.04710    0.00083    0.02709
 34 Cu   -0.04163   -0.04214   -0.05151
 35 Cu    0.03832   -0.06627   -0.03448
 36 Cu    0.05334    0.00642    0.02368
 37 Cu   -0.02603    0.10270    0.00708
 38 Cu    0.06260   -0.00483   -0.18821
 39 Cu   -0.02020   -0.03739    0.08161
 40 Cu   -0.03339    0.02940   -0.07494
 41 Cu    0.07179    0.07667    0.20178
 42 Cu    0.06479   -0.00205   -0.07063
 43 Cu   -0.06422    0.04494    0.03208
 44 Cu    0.08791    0.02481   -0.01961
 45 Cu   -0.04702    0.02139    0.11758
 46 Cu    0.01813   -0.03739   -0.02036
 47 Cu   -0.08474   -0.02022   -0.04228
 48 Cu   -0.01989    0.03928    0.03054
 49 Cu    0.08720    0.01501    0.04804
 50 Cu   -0.09060   -0.02493    0.01672
 51 Cu    0.04579   -0.02208   -0.10401
 52 Cu   -0.05756    0.00127    0.07330
 53 Cu    0.05865   -0.04345   -0.03340
 54 Cu    0.02505   -0.02613    0.07500
 55 Cu   -0.06886   -0.07646   -0.19762
 56 Cu   -0.05507    0.00348    0.17766
 57 Cu    0.01887    0.04261   -0.07851
 58 Cu   -0.05587   -0.00878   -0.02460
 59 Cu    0.02722   -0.10345   -0.01330
 60 Cu    0.03859    0.04047    0.05047
 61 Cu   -0.03743    0.06554    0.03027
 62 Cu   -0.01077   -0.03471    0.04381
 63 Cu    0.04948    0.00015   -0.03938
 64 Cu   -0.00187    0.02977   -0.01524
 65 Cu   -0.02309    0.00884   -0.02153
 66 Cu    0.02389   -0.00430   -0.03714
 67 Cu    0.01809    0.00803    0.00446
 68 Cu    0.05814   -0.02261    0.00806
 69 Cu   -0.04571    0.03734    0.03747
 70 Cu    0.00061   -0.03131   -0.01786
 71 Cu   -0.01127    0.01669   -0.00595
 72 Cu    0.04568   -0.03770   -0.03976
 73 Cu   -0.06025    0.02178   -0.01113
 74 Cu    0.01167   -0.01675    0.00070
 75 Cu    0.00047    0.03142    0.01426
 76 Cu    0.02190   -0.00834    0.02034
 77 Cu    0.00527   -0.02942    0.00991
 78 Cu   -0.01273   -0.00757   -0.01217
 79 Cu   -0.02652    0.00382    0.03346
 80 Cu    0.03833   -0.06625   -0.03448
 81 Cu   -0.04158   -0.04214   -0.05147
 82 Cu   -0.04709    0.00083    0.02711
 83 Cu    0.01234    0.03427   -0.04996
 84 Cu   -0.02023   -0.03737    0.08162
 85 Cu    0.06259   -0.00483   -0.18819
 86 Cu   -0.02611    0.10270    0.00702
 87 Cu    0.05338    0.00642    0.02366
 88 Cu   -0.06422    0.04497    0.03206
 89 Cu    0.06475   -0.00203   -0.07067
 90 Cu    0.07179    0.07668    0.20182
 91 Cu   -0.03339    0.02943   -0.07491
 92 Cu   -0.08476   -0.02021   -0.04228
 93 Cu    0.01811   -0.03739   -0.02037
 94 Cu   -0.04696    0.02138    0.11766
 95 Cu    0.08791    0.02481   -0.01962
 96 Cl   -0.06610    0.05588    0.04690
 97 Cl    0.09380    0.03922   -0.05573
 98 Cl    0.12763   -0.09013    0.08265
 99 Cl   -0.06610    0.05584    0.04689
100 Cl    0.12764   -0.09017    0.08269
101 Cl    0.09378    0.03923   -0.05566
102 Cl   -0.09329   -0.04009    0.05599
103 Cl   -0.12982    0.09159   -0.06266
104 Cl    0.06426   -0.05533   -0.03396
105 Cl   -0.09328   -0.04009    0.05596
106 Cl    0.06426   -0.05532   -0.03394
107 Cl   -0.12982    0.09157   -0.06264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.294049    0.086286   10.040966    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.469287    1.973756   10.641913    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.281646    1.773773   10.484448    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.251957   -0.048498    9.945917    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.458870    0.076060   11.239933    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.665339    1.883991   11.732388    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.816166    1.880362   11.833491    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.556590    0.014206   11.279202    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.920445    0.077954   12.320351    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.177860    1.885160   12.938277    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.315918    1.866669   12.944824    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.084892    0.010978   12.317442    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.364179    0.012767   13.538600    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.615943    1.890230   14.120346    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.485586    1.858289   14.113949    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.242073    0.033418   13.503082    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.872800    0.011715   14.685757    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.807438    1.860401   15.277817    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.958551    1.861699   15.268628    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.713469    0.008269   14.698986    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.055380    0.009697   15.855083    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.287224    1.851360   16.439451    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.438032    1.848702   16.442645    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.184621    0.004400   15.852471    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.524387   -0.001211   17.022094    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.756227    1.840780   17.606139    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.627171    1.845835   17.609069    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.373948    0.001849   17.019613    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.004855   -0.010368   18.183205    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.234599    1.838722   18.776055    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.097375    1.841787   18.761711    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.853163   -0.011101   18.192392    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.195367   -0.039649   19.339913    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.447269    1.837061   19.922467    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.569897    1.816982   19.956219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.325480   -0.008184   19.346489    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.633649   -0.034395   20.520514    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.890845    1.772512   21.138215    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.726899    1.839344   21.140440    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.792428   -0.016763   20.513098    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.145737   -0.033891   21.724924    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.351137    1.774873   22.218116    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.253004    1.835989   22.178367    ( 0.0000,  0.0000,  0.0000)
  43 Cu     8.995246   -0.030224   21.624259    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.344240   -0.122742   22.814334    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.516802    1.763340   23.412412    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.559011    1.898975   23.506133    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.530249    0.076037   22.973122    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.400162    3.652502    9.945917    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.429852    5.474774   10.484448    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.321080    5.674756   10.641910    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.145846    3.787283   10.040967    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.408381    3.715207   11.279202    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.667959    5.581362   11.833490    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.813543    5.584993   11.732389    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.607074    3.777057   11.239933    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.936685    3.711979   12.317445    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.167711    5.567671   12.944824    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.326066    5.586162   12.938276    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.068645    3.778955   12.320347    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.390279    3.734418   13.503085    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.633792    5.559290   14.113948    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.467737    5.591231   14.120346    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.215976    3.713768   13.538604    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.861674    3.709267   14.698985    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.810344    5.562700   15.268627    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.955645    5.561402   15.277818    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.724598    3.712715   14.685757    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.036413    3.705400   15.852470    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.289828    5.549703   16.442646    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.435432    5.552359   16.439448    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.203586    3.710698   15.855082    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.522155    3.702849   17.019614    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.775380    5.546835   17.609071    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.608020    5.541779   17.606140    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.376178    3.699788   17.022093    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.001371    3.689897   18.192393    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.245578    5.542788   18.761710    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.086390    5.539722   18.776057    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.856648    3.690632   18.183205    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.177274    3.692815   19.346490    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.421691    5.517983   19.956214    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.595471    5.538061   19.922463    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.343573    3.661350   19.339913    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.644225    3.684236   20.513098    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.875106    5.540345   21.140435    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.742650    5.473510   21.138224    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.781851    3.666603   20.520515    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.143452    3.670774   21.624262    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.401216    5.536985   22.178369    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.202931    5.475875   22.218117    ( 0.0000,  0.0000,  0.0000)
  91 Cu     8.997535    3.667106   21.724918    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.382046    3.777034   22.973124    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.410807    5.599973   23.506133    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.665001    5.464341   23.412409    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.492443    3.578256   22.814338    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.581287    3.632015   24.827309    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.056845    6.319094   24.398344    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.511791    3.724950   24.871408    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.729490   -0.068985   24.827308    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.363586    0.023954   24.871407    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.908645    2.618097   24.398340    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.753778    2.932002    9.058884    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.445743    1.825898    8.582399    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.230253    5.620600    8.624747    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.098019   -0.769001    9.058887    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.621543    1.919601    8.624745    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.406054    5.526901    8.582399    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:13:17 -7717.510795  -1.93
iter:   2 10:17:16 -7714.280168  -2.33  -2.13
iter:   3 10:21:15 -7714.053062  -3.96  -2.76
iter:   4 10:25:14 -7714.069050c -4.40  -2.88
iter:   5 10:29:12 -7714.030520c -4.00  -2.89
iter:   6 10:33:10 -7714.030773c -4.44  -3.17
iter:   7 10:37:09 -7714.019309c -4.48  -3.23
iter:   8 10:41:08 -7714.018622c -5.39  -3.38
iter:   9 10:45:07 -7714.019167c -5.03  -3.52
iter:  10 10:49:06 -7714.017974c -5.86  -3.78
iter:  11 10:53:03 -7714.018057c -5.44  -3.89
iter:  12 10:57:01 -7714.018358c -6.13  -4.01c
iter:  13 11:01:01 -7714.017799c -6.51  -4.00c
iter:  14 11:05:01 -7714.017594c -6.30  -4.32c
iter:  15 11:09:01 -7714.017577c -6.72  -4.41c
iter:  16 11:13:00 -7714.017580c -7.24  -4.52c
iter:  17 11:16:59 -7714.017593c -7.59c -4.62c

Converged after 17 iterations.

Dipole moment: (28.538052, 6.794595, 0.003969) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +800.776385
Potential:     -868.297583
External:        +0.000000
XC:            -7644.774194
Entropy (-ST):   -0.962279
Local:           -1.241060
--------------------------
Free energy:   -7714.498732
Extrapolated:  -7714.017593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.25104    0.94964
  0   569      0.32930    0.58497
  0   570      0.37227    0.42395
  0   571      0.41634    0.29514

  1   568     -0.12478    1.94970
  1   569      0.05979    1.71914
  1   570      0.11790    1.54784
  1   571      0.15053    1.42368


Fermi level: 0.24096

No gap

Forces in eV/Ang:
  0 Cu    0.03669    0.01715   -0.07924
  1 Cu   -0.11298   -0.02680    0.09389
  2 Cu    0.08164    0.03003    0.04469
  3 Cu   -0.09726    0.02018    0.00584
  4 Cu   -0.02911   -0.06904   -0.06893
  5 Cu    0.00073   -0.02700    0.04671
  6 Cu    0.02003   -0.03195   -0.06953
  7 Cu   -0.04705    0.01693    0.03647
  8 Cu    0.05382   -0.06942   -0.01057
  9 Cu   -0.01945   -0.02504   -0.02426
 10 Cu    0.01701    0.00056   -0.05995
 11 Cu   -0.03877   -0.00513    0.11673
 12 Cu    0.04144    0.01167   -0.00382
 13 Cu    0.00773   -0.02822    0.01303
 14 Cu   -0.03204    0.02273   -0.00154
 15 Cu    0.00500    0.00349    0.01371
 16 Cu    0.00552    0.01061    0.00703
 17 Cu    0.02241    0.00313   -0.05847
 18 Cu   -0.01793    0.00876   -0.03388
 19 Cu    0.01452    0.02581   -0.02238
 20 Cu   -0.01503   -0.00141   -0.00990
 21 Cu    0.00649   -0.01049   -0.00151
 22 Cu   -0.04003    0.02412    0.03508
 23 Cu    0.05644    0.00125   -0.00889
 24 Cu   -0.00593    0.01049   -0.00266
 25 Cu    0.01648    0.00104    0.00512
 26 Cu   -0.05657   -0.00165    0.00341
 27 Cu    0.03973   -0.02464   -0.04126
 28 Cu   -0.02537   -0.00354    0.05484
 29 Cu   -0.00083   -0.01043   -0.01551
 30 Cu   -0.01065   -0.02549    0.01873
 31 Cu    0.01741   -0.00872    0.03132
 32 Cu   -0.00627    0.02705   -0.01584
 33 Cu   -0.04123   -0.01006   -0.00488
 34 Cu   -0.00894   -0.00377   -0.01251
 35 Cu    0.03349   -0.02201   -0.00157
 36 Cu    0.01842    0.02363    0.02603
 37 Cu   -0.05483    0.06753    0.00870
 38 Cu    0.03953    0.00515   -0.11859
 39 Cu   -0.01738    0.00281    0.06287
 40 Cu   -0.00447    0.02876   -0.04452
 41 Cu    0.03367    0.06604    0.06312
 42 Cu    0.05317   -0.01875   -0.03229
 43 Cu   -0.02335    0.03294    0.06963
 44 Cu    0.10622    0.02646   -0.08908
 45 Cu   -0.03808   -0.01803    0.08985
 46 Cu    0.09893   -0.01795    0.00452
 47 Cu   -0.08270   -0.02938   -0.04467
 48 Cu   -0.09726    0.02018    0.00585
 49 Cu    0.08164    0.03003    0.04468
 50 Cu   -0.11297   -0.02681    0.09391
 51 Cu    0.03668    0.01716   -0.07925
 52 Cu   -0.04703    0.01693    0.03647
 53 Cu    0.02004   -0.03196   -0.06953
 54 Cu    0.00074   -0.02701    0.04670
 55 Cu   -0.02910   -0.06904   -0.06892
 56 Cu   -0.03876   -0.00513    0.11672
 57 Cu    0.01702    0.00055   -0.05995
 58 Cu   -0.01946   -0.02505   -0.02426
 59 Cu    0.05385   -0.06942   -0.01054
 60 Cu    0.00499    0.00349    0.01369
 61 Cu   -0.03205    0.02272   -0.00154
 62 Cu    0.00773   -0.02823    0.01303
 63 Cu    0.04143    0.01167   -0.00384
 64 Cu    0.01452    0.02582   -0.02238
 65 Cu   -0.01792    0.00876   -0.03387
 66 Cu    0.02241    0.00312   -0.05847
 67 Cu    0.00550    0.01061    0.00703
 68 Cu    0.05645    0.00124   -0.00889
 69 Cu   -0.04004    0.02411    0.03508
 70 Cu    0.00647   -0.01049   -0.00149
 71 Cu   -0.01503   -0.00141   -0.00990
 72 Cu    0.03972   -0.02464   -0.04127
 73 Cu   -0.05659   -0.00166    0.00340
 74 Cu    0.01648    0.00104    0.00512
 75 Cu   -0.00591    0.01049   -0.00266
 76 Cu    0.01739   -0.00871    0.03131
 77 Cu   -0.01064   -0.02550    0.01873
 78 Cu   -0.00081   -0.01043   -0.01552
 79 Cu   -0.02537   -0.00354    0.05485
 80 Cu    0.03350   -0.02200   -0.00158
 81 Cu   -0.00892   -0.00377   -0.01247
 82 Cu   -0.04121   -0.01006   -0.00486
 83 Cu   -0.00628    0.02706   -0.01584
 84 Cu   -0.01739    0.00283    0.06288
 85 Cu    0.03951    0.00516   -0.11857
 86 Cu   -0.05489    0.06754    0.00866
 87 Cu    0.01844    0.02363    0.02602
 88 Cu   -0.02336    0.03296    0.06961
 89 Cu    0.05314   -0.01874   -0.03230
 90 Cu    0.03368    0.06603    0.06312
 91 Cu   -0.00448    0.02879   -0.04449
 92 Cu   -0.08271   -0.02937   -0.04467
 93 Cu    0.09893   -0.01794    0.00452
 94 Cu   -0.03804   -0.01804    0.08987
 95 Cu    0.10623    0.02647   -0.08911
 96 Cl   -0.03674    0.03794    0.05118
 97 Cl    0.04345    0.05555   -0.01952
 98 Cl    0.04307   -0.07164    0.12005
 99 Cl   -0.03674    0.03793    0.05119
100 Cl    0.04308   -0.07165    0.12004
101 Cl    0.04344    0.05554   -0.01950
102 Cl   -0.04223   -0.05543    0.02687
103 Cl   -0.04318    0.07233   -0.11372
104 Cl    0.03540   -0.03811   -0.04261
105 Cl   -0.04223   -0.05543    0.02686
106 Cl    0.03540   -0.03811   -0.04260
107 Cl   -0.04318    0.07232   -0.11373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.265712    0.094983   10.038965    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.442701    1.986398   10.670126    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.288605    1.762434   10.503561    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.241872   -0.057947    9.953604    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.449743    0.071186   11.215345    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.653386    1.879721   11.748539    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.806278    1.879582   11.842313    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.528537    0.019684   11.296618    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.913177    0.070071   12.337804    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.160858    1.890993   12.941234    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.307120    1.868803   12.938963    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.063708    0.015162   12.344088    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.358663    0.014326   13.543320    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.607454    1.890575   14.134573    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.472567    1.868267   14.121846    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.241020    0.044739   13.509551    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.869178    0.016639   14.693947    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.808275    1.863025   15.277042    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.948976    1.865483   15.266712    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.704562    0.014891   14.700029    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.051713    0.013776   15.855746    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.285549    1.846667   16.437732    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.432028    1.855123   16.449483    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.189683    0.003313   15.856121    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526303    0.003377   17.023737    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.760045    1.836640   17.605330    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.622109    1.846779   17.605206    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.380110   -0.004592   17.012763    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.003768   -0.013036   18.183949    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.239095    1.833816   18.766923    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.106863    1.835213   18.760383    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.862775   -0.014950   18.194493    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.204163   -0.040265   19.325207    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.453049    1.835707   19.916433    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.570620    1.805524   19.949785    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.338630   -0.018063   19.338277    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.650289   -0.040385   20.517623    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.898128    1.780037   21.120124    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.748477    1.835125   21.112807    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.801131   -0.018428   20.519137    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.156918   -0.029576   21.709129    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.360316    1.779897   22.243479    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.281719    1.830103   22.161350    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.004535   -0.029018   21.615236    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.369538   -0.135270   22.786584    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.545323    1.754200   23.415913    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.569296    1.909159   23.499718    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.522891    0.086830   22.954714    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.390077    3.643051    9.953605    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.436809    5.463434   10.503562    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.294495    5.687397   10.670126    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.117507    3.795981   10.038965    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.380330    3.720684   11.296620    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.658072    5.580581   11.842313    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.801591    5.580721   11.748538    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.597949    3.772185   11.215344    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.915502    3.716162   12.344089    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.158915    5.569803   12.938963    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.309062    5.591994   12.941233    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.061381    3.771072   12.337803    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.389224    3.745739   13.509553    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.620772    5.569267   14.121844    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.459249    5.591576   14.134572    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.210458    3.715326   13.543322    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.852767    3.715889   14.700028    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.800770    5.566483   15.266711    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.956483    5.564026   15.277043    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.720974    3.717639   14.693948    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.041477    3.704313   15.856121    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.283823    5.556124   16.449484    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.433755    5.547666   16.437731    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.199920    3.714776   15.855746    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.528316    3.696409   17.012762    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.770315    5.547780   17.605207    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.611837    5.537640   17.605329    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.378096    3.704377   17.023737    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.010981    3.686049   18.194494    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.255068    5.536213   18.760382    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.090889    5.534816   18.766923    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.855561    3.687964   18.183949    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.190426    3.682936   19.338277    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.422417    5.506525   19.949784    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.601253    5.536706   19.916432    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.352367    3.660734   19.325207    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.652925    3.682575   20.519138    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.896681    5.536126   21.112806    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.749925    5.481035   21.120127    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.798496    3.660613   20.517624    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.152741    3.671983   21.615237    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.429927    5.531101   22.161348    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.212110    5.480900   22.243481    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.008714    3.671424   21.709125    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.374687    3.787827   22.954716    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.421092    5.610157   23.499718    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.693527    5.455200   23.415916    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.517741    3.565728   22.786584    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.552659    3.636596   24.818018    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.111856    6.422231   24.393616    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.614954    3.711809   24.879895    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.700862   -0.064407   24.818016    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.466749    0.010809   24.879895    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.963655    2.721235   24.393617    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.698894    2.828674    9.063794    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.342318    1.839110    8.575658    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.258690    5.616307    8.635265    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.152903   -0.872330    9.063796    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.593105    1.915309    8.635264    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.509478    5.540110    8.575658    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:23:31 -7717.395033  -1.95
iter:   2 11:27:30 -7714.387758  -2.37  -2.14
iter:   3 11:31:30 -7714.230010  -3.74  -2.69
iter:   4 11:35:31 -7714.140924c -4.30  -2.77
iter:   5 11:39:30 -7714.110792c -3.78  -2.88
iter:   6 11:43:30 -7714.100699c -4.81  -3.14
iter:   7 11:47:31 -7714.097713c -4.57  -3.25
iter:   8 11:51:32 -7714.096357c -4.93  -3.38
iter:   9 11:55:34 -7714.096081c -5.75  -3.68
iter:  10 11:59:38 -7714.095799c -5.81  -3.80
iter:  11 12:03:41 -7714.095558c -5.91  -3.81
iter:  12 12:07:45 -7714.095621c -6.30  -3.96
iter:  13 12:11:47 -7714.095864c -6.48  -4.15c
iter:  14 12:15:49 -7714.095454c -6.68  -4.06c
iter:  15 12:19:51 -7714.095395c -6.85  -4.37c
iter:  16 12:23:52 -7714.095397c -7.40c -4.48c

Converged after 16 iterations.

Dipole moment: (34.985768, 6.827528, 0.004470) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +799.985251
Potential:     -867.722681
External:        +0.000000
XC:            -7644.641169
Entropy (-ST):   -0.960351
Local:           -1.236622
--------------------------
Free energy:   -7714.575572
Extrapolated:  -7714.095397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.22952    0.97137
  0   569      0.30771    0.60343
  0   570      0.36808    0.38221
  0   571      0.39575    0.30387

  1   568     -0.13662    1.94702
  1   569      0.04952    1.70206
  1   570      0.09343    1.57289
  1   571      0.13115    1.43269


Fermi level: 0.22379

No gap

Forces in eV/Ang:
  0 Cu   -0.00500    0.03234   -0.06276
  1 Cu   -0.03390   -0.06550   -0.02897
  2 Cu    0.05158    0.05026    0.02400
  3 Cu   -0.14900   -0.00601   -0.02862
  4 Cu   -0.00874   -0.06655    0.01709
  5 Cu   -0.01125   -0.00473   -0.00599
  6 Cu   -0.02998   -0.01404   -0.06251
  7 Cu   -0.00701    0.02896   -0.02574
  8 Cu    0.04409   -0.01237    0.00761
  9 Cu    0.01998   -0.02667   -0.01447
 10 Cu   -0.00725   -0.02839    0.01195
 11 Cu    0.01027   -0.01184   -0.00318
 12 Cu    0.01057    0.01097    0.01556
 13 Cu    0.01411   -0.01344   -0.01914
 14 Cu   -0.00343   -0.01862   -0.01816
 15 Cu   -0.01486   -0.04069   -0.02494
 16 Cu   -0.00150    0.00444    0.00712
 17 Cu    0.00657    0.00484   -0.04201
 18 Cu    0.00786    0.00805   -0.02568
 19 Cu    0.02549   -0.00015   -0.02426
 20 Cu   -0.00623   -0.01013   -0.00924
 21 Cu    0.00523    0.01082    0.01445
 22 Cu   -0.00184    0.00091    0.00988
 23 Cu    0.01266    0.01498   -0.00405
 24 Cu   -0.00524   -0.01032   -0.01966
 25 Cu    0.00735    0.00902    0.00527
 26 Cu   -0.01115   -0.01466   -0.00147
 27 Cu    0.00220   -0.00175   -0.01926
 28 Cu   -0.00691   -0.00447    0.03722
 29 Cu    0.00182   -0.00416   -0.01353
 30 Cu   -0.02384    0.00007    0.02115
 31 Cu   -0.00694   -0.00836    0.02150
 32 Cu   -0.01335    0.01293    0.01764
 33 Cu   -0.01159   -0.00971   -0.01758
 34 Cu    0.01280    0.04163    0.02642
 35 Cu    0.00463    0.01910    0.01396
 36 Cu   -0.01994    0.02603    0.01521
 37 Cu   -0.04492    0.01237   -0.00424
 38 Cu   -0.01503    0.01195    0.00732
 39 Cu    0.00657    0.02819   -0.00854
 40 Cu    0.01312    0.00444    0.00807
 41 Cu    0.01186    0.06235   -0.02596
 42 Cu    0.00825   -0.02808    0.02601
 43 Cu    0.03101    0.01394    0.06116
 44 Cu    0.03084    0.06324    0.03095
 45 Cu    0.00553   -0.03010    0.06865
 46 Cu    0.15039    0.00544    0.03625
 47 Cu   -0.05420   -0.04690   -0.02687
 48 Cu   -0.14900   -0.00601   -0.02862
 49 Cu    0.05158    0.05026    0.02400
 50 Cu   -0.03389   -0.06550   -0.02897
 51 Cu   -0.00500    0.03234   -0.06276
 52 Cu   -0.00701    0.02896   -0.02574
 53 Cu   -0.02998   -0.01404   -0.06251
 54 Cu   -0.01124   -0.00473   -0.00600
 55 Cu   -0.00874   -0.06654    0.01710
 56 Cu    0.01027   -0.01184   -0.00319
 57 Cu   -0.00725   -0.02839    0.01195
 58 Cu    0.01998   -0.02667   -0.01447
 59 Cu    0.04410   -0.01237    0.00761
 60 Cu   -0.01485   -0.04069   -0.02495
 61 Cu   -0.00343   -0.01862   -0.01815
 62 Cu    0.01411   -0.01345   -0.01914
 63 Cu    0.01057    0.01097    0.01555
 64 Cu    0.02549   -0.00014   -0.02426
 65 Cu    0.00787    0.00805   -0.02567
 66 Cu    0.00656    0.00483   -0.04202
 67 Cu   -0.00150    0.00444    0.00711
 68 Cu    0.01266    0.01498   -0.00405
 69 Cu   -0.00185    0.00091    0.00987
 70 Cu    0.00522    0.01082    0.01445
 71 Cu   -0.00624   -0.01013   -0.00924
 72 Cu    0.00220   -0.00175   -0.01925
 73 Cu   -0.01115   -0.01467   -0.00148
 74 Cu    0.00737    0.00902    0.00528
 75 Cu   -0.00523   -0.01032   -0.01966
 76 Cu   -0.00695   -0.00836    0.02149
 77 Cu   -0.02384    0.00006    0.02115
 78 Cu    0.00182   -0.00416   -0.01352
 79 Cu   -0.00690   -0.00447    0.03723
 80 Cu    0.00463    0.01910    0.01396
 81 Cu    0.01279    0.04162    0.02643
 82 Cu   -0.01158   -0.00971   -0.01758
 83 Cu   -0.01335    0.01293    0.01764
 84 Cu    0.00657    0.02819   -0.00855
 85 Cu   -0.01504    0.01195    0.00733
 86 Cu   -0.04492    0.01238   -0.00425
 87 Cu   -0.01995    0.02604    0.01520
 88 Cu    0.03101    0.01394    0.06116
 89 Cu    0.00824   -0.02808    0.02602
 90 Cu    0.01187    0.06233   -0.02598
 91 Cu    0.01311    0.00445    0.00809
 92 Cu   -0.05420   -0.04689   -0.02687
 93 Cu    0.15039    0.00544    0.03624
 94 Cu    0.00553   -0.03011    0.06864
 95 Cu    0.03084    0.06325    0.03096
 96 Cl   -0.00749   -0.00927    0.02454
 97 Cl   -0.01127    0.06450   -0.03025
 98 Cl    0.01781   -0.04223    0.00591
 99 Cl   -0.00749   -0.00926    0.02455
100 Cl    0.01781   -0.04222    0.00591
101 Cl   -0.01127    0.06449   -0.03026
102 Cl    0.01181   -0.06329    0.04142
103 Cl   -0.01582    0.04337    0.00065
104 Cl    0.00678    0.00804   -0.01643
105 Cl    0.01181   -0.06328    0.04142
106 Cl    0.00678    0.00804   -0.01643
107 Cl   -0.01582    0.04337    0.00065

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl               Cl |  
 |    |                Cl          |  
 |    |        Cl          Clu    Cu  
 |    Cl      Cu                   |  
 |    | Cu             Cu   Cu  Cu |  
 |    | Cu Cu    Cu   Cu  Cu   Cu  |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    |     Cu   Cu       Cu    CuCl  
 |    Cu    Cu       Cu   Cu       |  
 |    Cu     ClCu   Cu   Cl  Cu    |  
 |    |          Cl                |  
 |    | CCu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.261417    0.096780   10.024843    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.431655    1.975944   10.667088    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.302127    1.769428   10.513983    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.220478   -0.058492    9.953597    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.443303    0.058606   11.203580    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.649878    1.878546   11.756476    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.801104    1.873972   11.836683    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.522582    0.024414   11.298318    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.918005    0.061458   12.343955    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.158558    1.889825   12.939329    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.306200    1.865964   12.935522    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.058485    0.016035   12.353511    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.360321    0.015268   13.545698    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.607769    1.888242   14.139030    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.468418    1.870157   14.123404    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.242060    0.043948   13.509167    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.869497    0.018999   14.698331    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.811339    1.864586   15.271389    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.947412    1.867352   15.262568    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.705534    0.016723   14.696193    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.050636    0.014842   15.854760    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.285045    1.845286   16.438673    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.430085    1.858370   16.453763    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.193565    0.003640   15.858133    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526919    0.004784   17.022019    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.761245    1.835417   17.605692    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.618357    1.846440   17.602353    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.382152   -0.007947   17.007280    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.000558   -0.014532   18.188913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.239159    1.831485   18.761298    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.106312    1.833425   18.763616    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.864445   -0.016905   18.198108    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.204067   -0.038120   19.320213    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.451390    1.835017   19.913122    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.569302    1.806347   19.950163    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.342973   -0.019836   19.335964    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.652396   -0.039374   20.519456    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.893251    1.788546   21.113974    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.753363    1.834226   21.103372    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.801871   -0.015457   20.522911    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.160376   -0.028460   21.701628    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.367099    1.792191   22.255057    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.288151    1.825357   22.159753    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.009606   -0.023212   21.620614    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.379539   -0.125038   22.790069    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.549919    1.752555   23.431612    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.590951    1.909916   23.501502    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.508843    0.079864   22.944438    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.368684    3.642506    9.953597    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.450331    5.470428   10.513984    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.283450    5.676943   10.667088    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.113211    3.797780   10.024843    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.374377    3.725414   11.298319    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.652898    5.574971   11.836683    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.798084    5.579546   11.756475    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.591510    3.759605   11.203579    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.910281    3.717034   12.353512    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.157995    5.566963   12.935523    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.306760    5.590825   12.939329    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.066210    3.762459   12.343955    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.390264    3.744948   13.509167    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.616623    5.571157   14.123403    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.459564    5.589243   14.139029    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.212115    3.716268   13.545698    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.853739    3.717722   14.696193    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.799207    5.568352   15.262567    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.959546    5.565587   15.271390    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.721293    3.719999   14.698331    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.045360    3.704640   15.858133    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.281880    5.559370   16.453763    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.433250    5.546285   16.438673    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.198842    3.715842   15.854761    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.530357    3.693053   17.007279    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.766561    5.547441   17.602353    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.613038    5.536418   17.605691    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.378714    3.705784   17.022018    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.012650    3.684095   18.198108    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.254517    5.534424   18.763615    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.090954    5.532485   18.761298    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.852352    3.686467   18.188914    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.194770    3.681164   19.335964    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.421098    5.507348   19.950164    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.599596    5.536017   19.913122    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.352271    3.662879   19.320214    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.653665    3.685546   20.522912    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.901566    5.535226   21.103373    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.745045    5.489545   21.113973    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.800604    3.661625   20.519456    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.157812    3.677790   21.620614    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.436355    5.526357   22.159751    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.218892    5.493192   22.255059    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.012171    3.672541   21.701627    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.360639    3.780862   22.944439    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.442746    5.610915   23.501500    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.698126    5.453553   23.431616    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.527742    3.575962   22.790068    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.542161    3.639159   24.825120    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.123631    6.450186   24.388452    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.646798    3.698302   24.885349    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.690364   -0.061844   24.825119    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.498593   -0.002700   24.885351    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.975428    2.749191   24.388454    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.687217    2.800748    9.069867    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.310704    1.852783    8.572236    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.269026    5.613736    8.630068    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.164580   -0.900255    9.069867    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.582769    1.912738    8.630068    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.541091    5.553783    8.572237    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:30:26 -7714.265689  -2.84
iter:   2 12:34:28 -7714.206792  -3.61  -2.81
iter:   3 12:38:28 -7714.176224c -4.21  -2.96
iter:   4 12:42:29 -7714.131076c -5.04  -3.03
iter:   5 12:46:30 -7714.130038c -4.48  -3.35
iter:   6 12:50:30 -7714.128595c -5.83  -3.61
iter:   7 12:54:29 -7714.129228c -4.77  -3.72
iter:   8 12:58:30 -7714.128967c -6.20  -3.98
iter:   9 13:02:32 -7714.127594c -5.33  -4.09c
iter:  10 13:06:34 -7714.127544c -6.49  -4.24c
iter:  11 13:10:35 -7714.127548c -7.21  -4.37c
iter:  12 13:14:37 -7714.127542c -7.06  -4.43c
iter:  13 13:18:40 -7714.127532c -7.30  -4.47c
iter:  14 13:22:43 -7714.127534c -7.47c -4.72c

Converged after 14 iterations.

Dipole moment: (36.325357, 7.723395, -0.000820) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +799.349424
Potential:     -867.269854
External:        +0.000000
XC:            -7644.490843
Entropy (-ST):   -0.960344
Local:           -1.236090
--------------------------
Free energy:   -7714.607706
Extrapolated:  -7714.127534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.23050    0.98049
  0   569      0.30800    0.61405
  0   570      0.37117    0.38131
  0   571      0.40022    0.29958

  1   568     -0.13263    1.94640
  1   569      0.05574    1.69329
  1   570      0.09573    1.57458
  1   571      0.13395    1.43273


Fermi level: 0.22660

No gap

Forces in eV/Ang:
  0 Cu   -0.01213    0.02065   -0.01596
  1 Cu   -0.03566   -0.04409    0.01783
  2 Cu    0.01916    0.03765    0.01488
  3 Cu   -0.12136    0.00234   -0.01749
  4 Cu   -0.01956   -0.02677    0.07291
  5 Cu    0.00746    0.00588   -0.04214
  6 Cu   -0.04211   -0.00364   -0.04328
  7 Cu    0.02762    0.00494   -0.04705
  8 Cu    0.00365   -0.00099   -0.02798
  9 Cu    0.03082   -0.02138   -0.00276
 10 Cu   -0.01411   -0.03080    0.00515
 11 Cu    0.02854   -0.01121   -0.06761
 12 Cu   -0.00293    0.00716    0.00460
 13 Cu    0.01009   -0.00755   -0.02868
 14 Cu    0.01697   -0.02555   -0.01484
 15 Cu   -0.01357   -0.05201   -0.03376
 16 Cu   -0.00075   -0.00872   -0.00253
 17 Cu   -0.00978   -0.00331   -0.01471
 18 Cu    0.02277    0.00159   -0.00576
 19 Cu    0.02319   -0.01316   -0.00602
 20 Cu    0.00008   -0.01298   -0.00458
 21 Cu    0.00357    0.01356    0.01876
 22 Cu    0.01639   -0.01305   -0.01029
 23 Cu   -0.01358    0.01356   -0.00269
 24 Cu   -0.00292   -0.01307   -0.02186
 25 Cu    0.00053    0.01267    0.00274
 26 Cu    0.01501   -0.01306   -0.00035
 27 Cu   -0.01605    0.01229    0.00463
 28 Cu    0.01049    0.00435    0.01155
 29 Cu   -0.00106    0.00804    0.00243
 30 Cu   -0.02349    0.01300    0.00585
 31 Cu   -0.02176   -0.00242    0.00221
 32 Cu   -0.00935    0.00819    0.03014
 33 Cu    0.00169   -0.00662   -0.00179
 34 Cu    0.01336    0.05187    0.03430
 35 Cu   -0.01614    0.02609    0.01564
 36 Cu   -0.03000    0.02130    0.00477
 37 Cu   -0.00441    0.00176    0.03243
 38 Cu   -0.03200    0.01174    0.07487
 39 Cu    0.01339    0.02884   -0.00324
 40 Cu   -0.00449   -0.00589    0.04549
 41 Cu    0.02098    0.02413   -0.07507
 42 Cu   -0.02902   -0.00398    0.05156
 43 Cu    0.04362    0.00216    0.04686
 44 Cu    0.03593    0.04265   -0.01307
 45 Cu    0.01132   -0.01938    0.01794
 46 Cu    0.12163   -0.00333    0.02154
 47 Cu   -0.02030   -0.03418   -0.01648
 48 Cu   -0.12137    0.00235   -0.01749
 49 Cu    0.01916    0.03765    0.01488
 50 Cu   -0.03566   -0.04409    0.01783
 51 Cu   -0.01213    0.02065   -0.01595
 52 Cu    0.02762    0.00494   -0.04706
 53 Cu   -0.04211   -0.00363   -0.04329
 54 Cu    0.00746    0.00588   -0.04214
 55 Cu   -0.01957   -0.02677    0.07292
 56 Cu    0.02853   -0.01121   -0.06761
 57 Cu   -0.01411   -0.03079    0.00514
 58 Cu    0.03083   -0.02138   -0.00275
 59 Cu    0.00365   -0.00099   -0.02799
 60 Cu   -0.01357   -0.05201   -0.03376
 61 Cu    0.01698   -0.02555   -0.01483
 62 Cu    0.01009   -0.00755   -0.02867
 63 Cu   -0.00292    0.00716    0.00461
 64 Cu    0.02319   -0.01316   -0.00602
 65 Cu    0.02277    0.00159   -0.00576
 66 Cu   -0.00979   -0.00332   -0.01471
 67 Cu   -0.00075   -0.00872   -0.00253
 68 Cu   -0.01358    0.01357   -0.00269
 69 Cu    0.01639   -0.01305   -0.01029
 70 Cu    0.00357    0.01357    0.01876
 71 Cu    0.00008   -0.01298   -0.00459
 72 Cu   -0.01605    0.01229    0.00464
 73 Cu    0.01501   -0.01306   -0.00036
 74 Cu    0.00054    0.01267    0.00275
 75 Cu   -0.00292   -0.01307   -0.02186
 76 Cu   -0.02176   -0.00242    0.00220
 77 Cu   -0.02350    0.01300    0.00585
 78 Cu   -0.00106    0.00805    0.00244
 79 Cu    0.01050    0.00435    0.01156
 80 Cu   -0.01615    0.02608    0.01564
 81 Cu    0.01335    0.05187    0.03429
 82 Cu    0.00169   -0.00662   -0.00180
 83 Cu   -0.00935    0.00820    0.03014
 84 Cu    0.01340    0.02883   -0.00325
 85 Cu   -0.03199    0.01174    0.07487
 86 Cu   -0.00440    0.00177    0.03243
 87 Cu   -0.03002    0.02130    0.00476
 88 Cu    0.04362    0.00215    0.04686
 89 Cu   -0.02901   -0.00398    0.05157
 90 Cu    0.02098    0.02412   -0.07508
 91 Cu   -0.00449   -0.00589    0.04549
 92 Cu   -0.02030   -0.03417   -0.01649
 93 Cu    0.12163   -0.00332    0.02154
 94 Cu    0.01131   -0.01938    0.01792
 95 Cu    0.03594    0.04266   -0.01307
 96 Cl    0.00203   -0.03038    0.01343
 97 Cl   -0.02182    0.07415   -0.00698
 98 Cl   -0.00146   -0.01538    0.03692
 99 Cl    0.00204   -0.03036    0.01344
100 Cl   -0.00146   -0.01538    0.03691
101 Cl   -0.02182    0.07414   -0.00699
102 Cl    0.02169   -0.07265    0.00862
103 Cl    0.00392    0.01548   -0.04171
104 Cl   -0.00194    0.02924   -0.01345
105 Cl    0.02169   -0.07264    0.00863
106 Cl   -0.00194    0.02923   -0.01345
107 Cl    0.00392    0.01549   -0.04171

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl               Cl |  
 |    |                Cl          |  
 |    |        Cl          Clu    Cu  
 |    Cl      Cu                   |  
 |    | Cu             Cu   Cu  Cu |  
 |    | Cu Cu    Cu   Cu  Cu   Cu  |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    |     Cu   Cu       Cu    Cu |  
 |    Cu    Cu       Cu   Cu      Cl  
 |    Cu     ClCu   Cu   Cl  Cu    |  
 |    |          Cl                |  
 |    | CCu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.253584    0.103973   10.012025    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.413726    1.964298   10.673005    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.314733    1.778622   10.524875    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.184312   -0.059413    9.951193    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.434264    0.043781   11.201602    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.648296    1.877519   11.756233    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.791324    1.869995   11.825344    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.517835    0.029201   11.295494    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.921406    0.054167   12.344102    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.159068    1.884960   12.937524    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.301757    1.860923   12.933446    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.057299    0.014437   12.354939    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.361273    0.017595   13.547306    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.608188    1.884585   14.138116    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.466421    1.869375   14.122787    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.239971    0.036099   13.505325    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.869157    0.019436   14.700940    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.811495    1.864941   15.263922    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.948806    1.869633   15.258190    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.709240    0.017120   14.692700    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.048952    0.013654   15.853238    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.285610    1.846045   16.442012    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.429691    1.859342   16.456076    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.195623    0.005894   15.858960    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526581    0.004123   17.017667    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.763157    1.836450   17.606457    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.616586    1.844235   17.600456    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.382683   -0.009141   17.003242    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.000335   -0.014693   18.195378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.239656    1.830967   18.757672    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.102963    1.833041   18.766637    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.863270   -0.019372   18.201592    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.203982   -0.034504   19.320954    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.450263    1.832987   19.911019    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.571085    1.814161   19.954005    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.345283   -0.018889   19.336182    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.651802   -0.034672   20.521586    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.889723    1.795876   21.114351    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.753917    1.835864   21.102924    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.806015   -0.010581   20.525616    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.162143   -0.027384   21.702719    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.376669    1.806421   22.256786    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.293224    1.820676   22.163566    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.019376   -0.019334   21.632347    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.396826   -0.113748   22.785166    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.557703    1.745655   23.446092    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.627174    1.910890   23.505969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.495860    0.071105   22.933478    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.332519    3.641586    9.951193    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.462938    5.479622   10.524875    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.265522    5.665297   10.673007    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.105377    3.804974   10.012024    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.369632    3.730200   11.295494    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.643119    5.570995   11.825344    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.796502    5.578518   11.756232    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.582472    3.744781   11.201602    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.909095    3.715437   12.354938    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.153552    5.561921   12.933446    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.307272    5.585959   12.937524    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.069614    3.755167   12.344104    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.388176    3.737100   13.505324    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.614626    5.570375   14.122788    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.459983    5.585585   14.138115    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.213066    3.718595   13.547305    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.857445    3.718121   14.692701    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.800603    5.570633   15.258191    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.959699    5.565941   15.263922    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.720950    3.720436   14.700939    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.047419    3.706895   15.858961    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.281485    5.560341   16.456076    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.433814    5.547045   16.442012    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.197157    3.714654   15.853239    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.530887    3.691859   17.003242    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.764788    5.545235   17.600455    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.614953    5.537451   17.606457    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.378378    3.705124   17.017666    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.011474    3.681628   18.201591    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.251169    5.534040   18.766635    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.091452    5.531967   18.757673    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.852131    3.686308   18.195380    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.197080    3.682112   19.336181    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.422880    5.515161   19.954008    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.598470    5.533987   19.911019    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.352186    3.666497   19.320954    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.657808    3.690421   20.525616    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.902120    5.536865   21.102927    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.741513    5.496876   21.114347    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.800010    3.666329   20.521584    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.167581    3.681667   21.632346    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.441425    5.521676   22.163565    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.228463    5.507420   22.256786    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.013937    3.673618   21.702721    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.347655    3.772105   22.933478    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.478969    5.611889   23.505967    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.705913    5.446653   23.446096    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.545030    3.587253   22.785164    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.531989    3.636819   24.829720    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.135942    6.494448   24.379635    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.678878    3.685015   24.896307    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.680191   -0.064182   24.829720    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.530672   -0.015989   24.896308    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.987738    2.793451   24.379640    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.674995    2.756739    9.079433    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.279096    1.866244    8.562127    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.279038    5.615873    8.626860    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.176802   -0.944263    9.079432    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.572757    1.914874    8.626860    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.572698    5.567243    8.562129    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:29:20 -7714.314564  -2.70
iter:   2 13:33:23 -7714.495655  -3.43  -2.79
iter:   3 13:37:24 -7714.184124c -4.00  -2.66
iter:   4 13:41:26 -7714.171250c -5.22  -3.14
iter:   5 13:45:27 -7714.168121c -4.28  -3.25
iter:   6 13:49:29 -7714.165528c -5.32  -3.54
iter:   7 13:53:30 -7714.165315c -5.34  -3.65
iter:   8 13:57:31 -7714.165604c -5.74  -3.81
iter:   9 14:01:32 -7714.164996c -6.06  -3.95
iter:  10 14:05:34 -7714.164876c -5.93  -4.14c
iter:  11 14:09:36 -7714.164776c -6.50  -4.14c
iter:  12 14:13:41 -7714.164669c -7.07  -4.21c
iter:  13 14:17:44 -7714.164716c -6.41  -4.40c
iter:  14 14:21:46 -7714.164694c -7.53c -4.64c

Converged after 14 iterations.

Dipole moment: (37.613724, 9.051730, -0.000054) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +797.238798
Potential:     -865.564599
External:        +0.000000
XC:            -7644.109474
Entropy (-ST):   -0.961293
Local:           -1.248772
--------------------------
Free energy:   -7714.645341
Extrapolated:  -7714.164694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.22469    0.98627
  0   569      0.30279    0.61642
  0   570      0.36787    0.37714
  0   571      0.39877    0.29150

  1   568     -0.13589    1.94567
  1   569      0.05342    1.68717
  1   570      0.09182    1.57208
  1   571      0.12937    1.43240


Fermi level: 0.22194

No gap

Forces in eV/Ang:
  0 Cu   -0.01349    0.01190   -0.00514
  1 Cu   -0.00693   -0.04281   -0.03687
  2 Cu   -0.01702    0.02778   -0.00003
  3 Cu   -0.05781    0.00770   -0.01673
  4 Cu   -0.04818   -0.00746    0.05241
  5 Cu    0.02578    0.00896   -0.05137
  6 Cu   -0.02760   -0.00641   -0.00560
  7 Cu    0.03458   -0.00897   -0.04684
  8 Cu   -0.03173    0.01111   -0.02806
  9 Cu    0.02272   -0.00939    0.00836
 10 Cu   -0.01923   -0.01967    0.01267
 11 Cu    0.02176   -0.01202   -0.07775
 12 Cu   -0.00699    0.00086   -0.02093
 13 Cu   -0.00068   -0.00303   -0.02669
 14 Cu    0.02974   -0.02079   -0.01072
 15 Cu   -0.00819   -0.03597   -0.02124
 16 Cu    0.00440   -0.01666   -0.02113
 17 Cu   -0.01648   -0.01385    0.01501
 18 Cu    0.02403   -0.00995    0.01725
 19 Cu    0.01046   -0.02421    0.00559
 20 Cu    0.00824   -0.01113    0.00037
 21 Cu    0.00096    0.00708    0.01006
 22 Cu    0.02113   -0.02054   -0.02598
 23 Cu   -0.02732    0.00185    0.00061
 24 Cu   -0.00024   -0.00694   -0.01067
 25 Cu   -0.00822    0.01164   -0.00007
 26 Cu    0.02782   -0.00155   -0.00029
 27 Cu   -0.02129    0.02068    0.02628
 28 Cu    0.01772    0.01459   -0.01506
 29 Cu   -0.00718    0.01562    0.02418
 30 Cu   -0.01210    0.02438   -0.00560
 31 Cu   -0.02319    0.00940   -0.01843
 32 Cu    0.00009    0.00399    0.02620
 33 Cu    0.00663   -0.00152    0.02524
 34 Cu    0.01009    0.03484    0.01932
 35 Cu   -0.03031    0.02030    0.01189
 36 Cu   -0.02133    0.01026   -0.00927
 37 Cu    0.03144   -0.01028    0.02903
 38 Cu   -0.02264    0.01211    0.07997
 39 Cu    0.01917    0.01792   -0.01428
 40 Cu   -0.02337   -0.00924    0.05041
 41 Cu    0.04725    0.00827   -0.04900
 42 Cu   -0.03626    0.00986    0.04601
 43 Cu    0.02930    0.00580    0.00748
 44 Cu    0.00932    0.04249    0.03736
 45 Cu    0.01255   -0.01175    0.00398
 46 Cu    0.05522   -0.00904    0.01756
 47 Cu    0.01861   -0.02757    0.00085
 48 Cu   -0.05781    0.00771   -0.01673
 49 Cu   -0.01702    0.02778   -0.00003
 50 Cu   -0.00694   -0.04281   -0.03687
 51 Cu   -0.01349    0.01190   -0.00513
 52 Cu    0.03457   -0.00896   -0.04684
 53 Cu   -0.02760   -0.00640   -0.00560
 54 Cu    0.02577    0.00897   -0.05136
 55 Cu   -0.04818   -0.00746    0.05241
 56 Cu    0.02175   -0.01201   -0.07775
 57 Cu   -0.01924   -0.01967    0.01267
 58 Cu    0.02272   -0.00939    0.00836
 59 Cu   -0.03175    0.01112   -0.02807
 60 Cu   -0.00819   -0.03597   -0.02123
 61 Cu    0.02975   -0.02078   -0.01072
 62 Cu   -0.00067   -0.00303   -0.02669
 63 Cu   -0.00698    0.00086   -0.02092
 64 Cu    0.01046   -0.02421    0.00558
 65 Cu    0.02402   -0.00994    0.01724
 66 Cu   -0.01648   -0.01385    0.01501
 67 Cu    0.00441   -0.01666   -0.02112
 68 Cu   -0.02732    0.00185    0.00060
 69 Cu    0.02114   -0.02053   -0.02597
 70 Cu    0.00097    0.00708    0.01005
 71 Cu    0.00824   -0.01112    0.00037
 72 Cu   -0.02128    0.02068    0.02628
 73 Cu    0.02783   -0.00154   -0.00028
 74 Cu   -0.00822    0.01164   -0.00007
 75 Cu   -0.00025   -0.00695   -0.01067
 76 Cu   -0.02318    0.00939   -0.01842
 77 Cu   -0.01210    0.02439   -0.00560
 78 Cu   -0.00719    0.01562    0.02418
 79 Cu    0.01771    0.01459   -0.01506
 80 Cu   -0.03032    0.02030    0.01190
 81 Cu    0.01008    0.03484    0.01931
 82 Cu    0.00663   -0.00152    0.02524
 83 Cu    0.00009    0.00398    0.02620
 84 Cu    0.01917    0.01790   -0.01429
 85 Cu   -0.02263    0.01210    0.07995
 86 Cu    0.03147   -0.01029    0.02905
 87 Cu   -0.02135    0.01026   -0.00926
 88 Cu    0.02930    0.00579    0.00749
 89 Cu   -0.03624    0.00986    0.04601
 90 Cu    0.04726    0.00827   -0.04901
 91 Cu   -0.02337   -0.00925    0.05040
 92 Cu    0.01861   -0.02758    0.00085
 93 Cu    0.05522   -0.00903    0.01756
 94 Cu    0.01252   -0.01174    0.00396
 95 Cu    0.00933    0.04248    0.03737
 96 Cl    0.00217   -0.03076    0.01363
 97 Cl   -0.01890    0.06771   -0.00516
 98 Cl    0.00572    0.00253   -0.00361
 99 Cl    0.00217   -0.03075    0.01363
100 Cl    0.00572    0.00255   -0.00362
101 Cl   -0.01890    0.06770   -0.00518
102 Cl    0.01761   -0.06703    0.00080
103 Cl   -0.00373   -0.00215    0.00189
104 Cl   -0.00200    0.03048   -0.01290
105 Cl    0.01761   -0.06702    0.00081
106 Cl   -0.00200    0.03048   -0.01290
107 Cl   -0.00373   -0.00214    0.00188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
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 |    |                            |  
 |    |                            |  
 |    |                         Cl |  
 |    |        Cl                  |  
 |    |                Cl          |  
 |    |        Cl          ClCu   Cu  
 |    Cl      Cu            Cu     |  
 |    | Cu             Cu       Cu |  
 |    |     Cu   Cu   Cu  Cu   Cu  |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |   Cu    Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 | Cu | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu CuCu     |  
 |    |     Cu   Cu       Cu    Cu |  
 |    Cu   Cu        Cu   Cu      Cl  
 |    Cu     ClCu   Cu   Cl        |  
 |    |          Cl                |  
 |    | CCu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.222252    0.132743    9.960753    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.342010    1.917713   10.696677    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.365157    1.815401   10.568441    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.039652   -0.063095    9.941577    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.398109   -0.015521   11.193691    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.641965    1.873410   11.755261    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.752205    1.854086   11.779988    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.498850    0.048348   11.284196    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.935012    0.025003   12.344691    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.161112    1.865499   12.930301    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.283984    1.840759   12.925139    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.052553    0.008048   12.360650    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.365081    0.026903   13.553738    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.609867    1.869960   14.134459    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.458432    1.866247   14.120317    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.231617    0.004707   13.489956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.867793    0.021185   14.711376    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.812118    1.866361   15.234054    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.954384    1.878757   15.240682    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.724064    0.018710   14.678728    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.042216    0.008901   15.847149    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.287869    1.849081   16.455368    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.428112    1.863230   16.465332    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.203855    0.014912   15.862269    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525229    0.001479   17.000258    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.770804    1.840579   17.609518    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.609502    1.835414   17.592866    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.384808   -0.013918   16.987091    ( 0.0000,  0.0000,  0.0000)
  28 Cu     1.999444   -0.015334   18.221239    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.241642    1.828895   18.743168    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.089567    1.831504   18.778719    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.858571   -0.029240   18.215529    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.203643   -0.020039   19.323919    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.445755    1.824866   19.902606    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.578217    1.845415   19.969373    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.354523   -0.015103   19.337053    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.649426   -0.015861   20.530103    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.875609    1.825194   21.115859    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.756130    1.842418   21.101132    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.822588    0.008924   20.536434    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.169211   -0.023082   21.707086    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.414949    1.863339   22.263702    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.313514    1.801950   22.178819    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.058454   -0.003822   21.679279    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.465974   -0.068591   22.765557    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.588841    1.718059   23.504013    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.772069    1.914785   23.523836    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.443928    0.036069   22.889636    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.187860    3.637904    9.941577    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.513362    5.516397   10.568442    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.193809    5.618712   10.696683    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.074040    3.833749    9.960752    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.350652    3.749345   11.284192    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.604001    5.555088   11.779988    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.790174    5.574407   11.755260    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.546319    3.685484   11.193693    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.904349    3.709048   12.360644    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.135780    5.541757   12.925138    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.309317    5.566494   12.930305    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.083228    3.726000   12.344701    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.379825    3.705707   13.489950    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.606638    5.567246   14.120324    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.461661    5.570955   14.134459    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.216871    3.727903   13.553734    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.872269    3.719716   14.678733    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.806184    5.579757   15.240688    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.960312    5.567358   15.234050    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.719582    3.722184   14.711371    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.055657    3.715913   15.862272    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.279904    5.564226   16.465328    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.436068    5.550083   16.455371    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.190414    3.709900   15.847147    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.533009    3.687082   16.987093    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.757700    5.536412   17.592862    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.622611    5.541581   17.609520    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.377034    3.702480   17.000256    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.006767    3.671762   18.215521    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.237776    5.532500   18.778717    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.093443    5.529897   18.743173    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.851248    3.685670   18.221244    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.206318    3.685901   19.337050    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.430009    5.546414   19.969383    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.593965    5.525866   19.902607    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.351848    3.680968   19.323918    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.674384    3.709923   20.536432    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.904334    5.543419   21.101144    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.727386    5.526202   21.115842    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.797630    3.685145   20.530096    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.206657    3.697179   21.679274    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.461704    5.502955   22.178821    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.266745    5.564330   22.263696    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.021001    3.677925   21.707099    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.295720    3.737076   22.889631    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.623862    5.615787   23.523833    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.737061    5.419052   23.504017    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.614183    3.632418   22.765550    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.491300    3.627459   24.848121    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.185186    6.671494   24.344370    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.807198    3.631866   24.940135    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.639503   -0.073538   24.848125    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.658988   -0.069142   24.940134    ( 0.0000,  0.0000,  0.0000)
 101 Cl    13.036979    2.970491   24.344381    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.626108    2.580705    9.117699    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.152666    1.920088    8.521690    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.319085    5.624421    8.614025    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.225689   -1.120293    9.117691    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.532709    1.923417    8.614029    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.699128    5.621086    8.521695    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:28:20 -7715.876556  -1.51
iter:   2 14:32:22 -7717.227330  -2.32  -2.23
iter:   3 14:36:24 -7714.393247  -2.91  -2.17
iter:   4 14:40:25 -7714.132510  -4.05  -2.52
iter:   5 14:44:28 -7714.097926c -3.29  -2.65
iter:   6 14:48:30 -7714.057684c -4.06  -2.86
iter:   7 14:52:32 -7714.046334c -4.33  -3.00
iter:   8 14:56:33 -7714.045843c -4.25  -3.14
iter:   9 15:00:34 -7714.048616c -4.92  -3.30
iter:  10 15:04:36 -7714.048977c -4.91  -3.36
iter:  11 15:08:39 -7714.038350c -5.23  -3.33
iter:  12 15:12:43 -7714.037848c -4.92  -3.64
iter:  13 15:16:44 -7714.037146c -5.85  -3.76
iter:  14 15:20:45 -7714.037090c -6.10  -3.93
iter:  15 15:24:47 -7714.037192c -5.79  -4.07c
iter:  16 15:28:50 -7714.036933c -6.43  -4.23c
iter:  17 15:32:51 -7714.036911c -6.84  -4.35c
iter:  18 15:36:53 -7714.036935c -6.87  -4.38c
iter:  19 15:40:56 -7714.036887c -7.30  -4.42c
iter:  20 15:44:59 -7714.036877c -7.30  -4.69c
iter:  21 15:49:01 -7714.036883c -8.03c -4.84c

Converged after 21 iterations.

Dipole moment: (41.001232, 15.389700, 0.000905) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +793.712964
Potential:     -862.924164
External:        +0.000000
XC:            -7643.082277
Entropy (-ST):   -0.965463
Local:           -1.260674
--------------------------
Free energy:   -7714.519614
Extrapolated:  -7714.036883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.20035    1.00837
  0   569      0.28260    0.61762
  0   570      0.35319    0.36141
  0   571      0.39132    0.26182

  1   568     -0.14799    1.94138
  1   569      0.04294    1.66149
  1   570      0.07642    1.55671
  1   571      0.10697    1.44248


Fermi level: 0.20203

No gap

Forces in eV/Ang:
  0 Cu   -0.02190   -0.02554    0.02002
  1 Cu    0.11284   -0.02886   -0.28142
  2 Cu   -0.18855    0.03240   -0.07431
  3 Cu    0.16671    0.01287   -0.05628
  4 Cu   -0.12754    0.07731   -0.03314
  5 Cu    0.12416    0.00922   -0.07236
  6 Cu    0.01301   -0.01360    0.12567
  7 Cu    0.06129   -0.07211   -0.06422
  8 Cu   -0.17747    0.06313   -0.02777
  9 Cu   -0.00079    0.03889    0.05530
 10 Cu   -0.05649    0.02513    0.06463
 11 Cu   -0.00209   -0.00813   -0.10923
 12 Cu   -0.01977   -0.03382   -0.12172
 13 Cu   -0.04530    0.01212   -0.01796
 14 Cu    0.08458    0.00264    0.00504
 15 Cu    0.01838    0.03684    0.02291
 16 Cu    0.03039   -0.04409   -0.09465
 17 Cu   -0.04446   -0.05177    0.13053
 18 Cu    0.03056   -0.06322    0.10741
 19 Cu   -0.05070   -0.07244    0.04701
 20 Cu    0.04271   -0.00124    0.01603
 21 Cu   -0.00909   -0.01590   -0.02539
 22 Cu    0.03782   -0.05340   -0.09436
 23 Cu   -0.08010   -0.04795    0.00868
 24 Cu    0.01034    0.01418    0.03102
 25 Cu   -0.04492    0.00507   -0.01114
 26 Cu    0.07713    0.04693    0.00211
 27 Cu   -0.04062    0.05791    0.11438
 28 Cu    0.04683    0.05092   -0.11934
 29 Cu   -0.03679    0.04141    0.10830
 30 Cu    0.04358    0.07318   -0.04686
 31 Cu   -0.03059    0.06349   -0.10080
 32 Cu    0.03913   -0.00908    0.01102
 33 Cu    0.02334    0.02757    0.13200
 34 Cu   -0.00800   -0.03986   -0.03335
 35 Cu   -0.09012   -0.00806   -0.00127
 36 Cu    0.00534   -0.03369   -0.06431
 37 Cu    0.17749   -0.06192    0.02063
 38 Cu    0.01186    0.00660    0.09486
 39 Cu    0.05940   -0.02480   -0.07671
 40 Cu   -0.12660   -0.01004    0.05790
 41 Cu    0.11548   -0.06251    0.05877
 42 Cu   -0.06366    0.07064    0.04889
 43 Cu   -0.01302    0.01657   -0.12326
 44 Cu   -0.09874    0.03534    0.26735
 45 Cu    0.02041    0.01929   -0.03187
 46 Cu   -0.17394   -0.01659    0.04566
 47 Cu    0.20862   -0.04298    0.08792
 48 Cu    0.16670    0.01288   -0.05628
 49 Cu   -0.18855    0.03241   -0.07431
 50 Cu    0.11282   -0.02884   -0.28145
 51 Cu   -0.02187   -0.02556    0.02001
 52 Cu    0.06126   -0.07209   -0.06420
 53 Cu    0.01301   -0.01360    0.12568
 54 Cu    0.12413    0.00924   -0.07235
 55 Cu   -0.12756    0.07729   -0.03317
 56 Cu   -0.00209   -0.00812   -0.10920
 57 Cu   -0.05650    0.02514    0.06465
 58 Cu   -0.00079    0.03892    0.05528
 59 Cu   -0.17754    0.06314   -0.02783
 60 Cu    0.01837    0.03684    0.02295
 61 Cu    0.08458    0.00265    0.00499
 62 Cu   -0.04529    0.01215   -0.01796
 63 Cu   -0.01974   -0.03382   -0.12170
 64 Cu   -0.05072   -0.07247    0.04698
 65 Cu    0.03053   -0.06322    0.10736
 66 Cu   -0.04441   -0.05176    0.13056
 67 Cu    0.03043   -0.04410   -0.09461
 68 Cu   -0.08013   -0.04796    0.00867
 69 Cu    0.03783   -0.05338   -0.09433
 70 Cu   -0.00906   -0.01591   -0.02542
 71 Cu    0.04275   -0.00124    0.01603
 72 Cu   -0.04059    0.05790    0.11437
 73 Cu    0.07716    0.04694    0.00213
 74 Cu   -0.04499    0.00507   -0.01116
 75 Cu    0.01028    0.01417    0.03103
 76 Cu   -0.03053    0.06349   -0.10075
 77 Cu    0.04357    0.07321   -0.04684
 78 Cu   -0.03683    0.04140    0.10827
 79 Cu    0.04678    0.05090   -0.11939
 80 Cu   -0.09013   -0.00808   -0.00125
 81 Cu   -0.00800   -0.03986   -0.03342
 82 Cu    0.02331    0.02757    0.13199
 83 Cu    0.03912   -0.00913    0.01104
 84 Cu    0.05939   -0.02482   -0.07672
 85 Cu    0.01187    0.00659    0.09480
 86 Cu    0.17759   -0.06197    0.02071
 87 Cu    0.00535   -0.03372   -0.06427
 88 Cu   -0.01301    0.01655   -0.12324
 89 Cu   -0.06359    0.07061    0.04887
 90 Cu    0.11548   -0.06248    0.05880
 91 Cu   -0.12658   -0.01008    0.05784
 92 Cu    0.20865   -0.04301    0.08792
 93 Cu   -0.17394   -0.01660    0.04567
 94 Cu    0.02035    0.01932   -0.03187
 95 Cu   -0.09875    0.03528    0.26740
 96 Cl   -0.01289   -0.01459   -0.02872
 97 Cl   -0.03658    0.03931   -0.01866
 98 Cl    0.00807    0.04984   -0.18478
 99 Cl   -0.01288   -0.01461   -0.02874
100 Cl    0.00807    0.04986   -0.18476
101 Cl   -0.03658    0.03931   -0.01871
102 Cl    0.03092   -0.04247   -0.00419
103 Cl   -0.00752   -0.04944    0.19610
104 Cl    0.01220    0.01856    0.03469
105 Cl    0.03093   -0.04247   -0.00415
106 Cl    0.01220    0.01858    0.03468
107 Cl   -0.00752   -0.04944    0.19607

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                         Cl |  
 |    |        Cl                  |  
 |    |                Cl          |  
 |    |        Cl          Clu    Cu  
 |    Cl      Cu            Cu     |  
 |    | Cu             Cu       Cu |  
 |    | Cu Cu    Cu   Cu  Cu   Cu  |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |   Cu    Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    |     Cu   Cu       Cu    Cu |  
 |    Cu    Cu       Cu   Cu      Cl  
 |    Cu     ClCu   Cu   Cl  Cu    |  
 |    |          Cl                |  
 |    | CCu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.246967    0.110049   10.001197    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.398581    1.954460   10.678005    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.325382    1.786390   10.534075    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.153762   -0.060191    9.949162    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.426629    0.031257   11.199931    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.646959    1.876651   11.756028    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.783063    1.866635   11.815766    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.513826    0.033245   11.293108    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.924280    0.048008   12.344226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.159500    1.880850   12.935998    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.298003    1.856664   12.931692    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.056297    0.013088   12.356145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.362077    0.019561   13.548664    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.608543    1.881497   14.137344    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.464734    1.868715   14.122265    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.238207    0.029470   13.502079    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.868869    0.019805   14.703144    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.811626    1.865241   15.257615    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.949984    1.871560   15.254493    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.712371    0.017456   14.689749    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.047529    0.012650   15.851952    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.286087    1.846686   16.444832    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.429357    1.860163   16.458031    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.197361    0.007799   15.859659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526295    0.003565   17.013990    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.764772    1.837322   17.607104    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.615090    1.842372   17.598853    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.383132   -0.010150   16.999831    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.000147   -0.014828   18.200840    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.240075    1.830529   18.754609    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.100134    1.832716   18.769189    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.862278   -0.021456   18.204535    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.203910   -0.031449   19.321580    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.449311    1.831272   19.909242    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.572591    1.820761   19.957250    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.347235   -0.018090   19.336366    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.651300   -0.030699   20.523385    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.886742    1.802067   21.114670    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.754384    1.837248   21.102546    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.809515   -0.006462   20.527900    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.163636   -0.026476   21.703641    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.384753    1.818441   22.258246    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.297509    1.816721   22.166787    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.027629   -0.016058   21.642259    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.411429   -0.104211   22.781025    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.564279    1.739827   23.458325    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.657774    1.911713   23.509742    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.484893    0.063706   22.924219    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.301968    3.640808    9.949162    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.473587    5.487388   10.534076    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.250377    5.655459   10.678007    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.098759    3.811051   10.001196    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.365624    3.734243   11.293107    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.634858    5.567635   11.815765    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.795166    5.577650   11.756026    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.574837    3.732258   11.199932    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.908092    3.714087   12.356143    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.149799    5.557663   12.931691    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.307704    5.581848   12.936000    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.072489    3.749007   12.344230    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.386413    3.730470   13.502077    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.612939    5.569714   14.122267    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.460338    5.582495   14.137343    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.213870    3.720561   13.548663    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.860576    3.718458   14.689751    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.801781    5.572560   15.254495    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.959829    5.566240   15.257613    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.720661    3.720805   14.703142    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.049159    3.708799   15.859660    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.281151    5.561162   16.458030    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.434290    5.547686   16.444834    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.195733    3.713650   15.851952    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.531335    3.690850   16.999831    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.763292    5.543371   17.598851    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.616570    5.538323   17.607104    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.378094    3.704565   17.013989    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.010480    3.679545   18.204533    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.248340    5.533715   18.769187    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.091872    5.531530   18.754610    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.851945    3.686173   18.200842    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.199031    3.682912   19.336364    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.424386    5.521761   19.957255    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.597518    5.532272   19.909243    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.352115    3.669553   19.321580    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.661309    3.694540   20.527901    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.902587    5.538249   21.102550    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.738530    5.503069   21.114663    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.799507    3.670303   20.523382    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.175833    3.684943   21.642257    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.445708    5.517723   22.166787    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.236548    5.519439   22.258245    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.015429    3.674527   21.703646    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.336687    3.764707   22.924218    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.509569    5.612713   23.509740    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.712491    5.440824   23.458329    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.559635    3.596792   22.781022    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.523396    3.634843   24.833606    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.146342    6.531838   24.372188    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.705978    3.673790   24.905563    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.671599   -0.066158   24.833607    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.557771   -0.027214   24.905563    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.998137    2.830840   24.372193    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.664671    2.719562    9.087514    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.252395    1.877615    8.553587    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.287495    5.617678    8.624149    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.187126   -0.981439    9.087512    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.564299    1.916678    8.624151    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.599399    5.578614    8.553590    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:55:34 -7715.042229  -1.70
iter:   2 15:59:35 -7715.821485  -2.64  -2.38
iter:   3 16:03:39 -7714.347898  -3.25  -2.30
iter:   4 16:07:43 -7714.233986  -4.04  -2.65
iter:   5 16:11:44 -7714.196638c -3.48  -2.78
iter:   6 16:15:45 -7714.183617c -4.30  -3.02
iter:   7 16:19:45 -7714.180292c -4.18  -3.14
iter:   8 16:23:46 -7714.182193c -4.98  -3.33
iter:   9 16:27:45 -7714.187136c -4.97  -3.42
iter:  10 16:31:44 -7714.176187c -4.75  -3.32
iter:  11 16:35:44 -7714.174604c -5.36  -3.71
iter:  12 16:39:45 -7714.174544c -5.77  -3.89
iter:  13 16:43:46 -7714.174357c -6.22  -4.00
iter:  14 16:47:46 -7714.174022c -5.84  -4.12c
iter:  15 16:51:46 -7714.174066c -6.67  -4.30c
iter:  16 16:55:46 -7714.174068c -7.11  -4.31c
iter:  17 16:59:48 -7714.174027c -7.02  -4.40c
iter:  18 17:03:49 -7714.174041c -7.11  -4.52c
iter:  19 17:07:51 -7714.174035c -8.11c -4.72c

Converged after 19 iterations.

Dipole moment: (38.558850, 10.263551, 0.000604) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +796.120554
Potential:     -864.719135
External:        +0.000000
XC:            -7643.863762
Entropy (-ST):   -0.962172
Local:           -1.230606
--------------------------
Free energy:   -7714.655121
Extrapolated:  -7714.174035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.22040    0.99137
  0   569      0.29913    0.61810
  0   570      0.36572    0.37373
  0   571      0.39830    0.28460

  1   568     -0.13774    1.94491
  1   569      0.05214    1.68189
  1   570      0.08925    1.56972
  1   571      0.12606    1.43258


Fermi level: 0.21867

No gap

Forces in eV/Ang:
  0 Cu   -0.01800    0.00416    0.00457
  1 Cu    0.01772   -0.04311   -0.08828
  2 Cu   -0.04773    0.02429   -0.01250
  3 Cu   -0.00131    0.01199   -0.01640
  4 Cu   -0.07099    0.00925    0.03067
  5 Cu    0.04448    0.01018   -0.05792
  6 Cu   -0.01324   -0.00788    0.02340
  7 Cu    0.03832   -0.02300   -0.04411
  8 Cu   -0.06262    0.02242   -0.02911
  9 Cu    0.01513   -0.00032    0.01710
 10 Cu   -0.02826   -0.00886    0.01903
 11 Cu    0.01708   -0.01257   -0.08645
 12 Cu   -0.00864   -0.00612   -0.04499
 13 Cu   -0.01066   -0.00042   -0.02450
 14 Cu    0.04071   -0.01554   -0.00649
 15 Cu   -0.00183   -0.02091   -0.01112
 16 Cu    0.00950   -0.02362   -0.03613
 17 Cu   -0.02243   -0.02251    0.04056
 18 Cu    0.02580   -0.02065    0.03747
 19 Cu   -0.00157   -0.03338    0.01388
 20 Cu    0.01452   -0.00884    0.00395
 21 Cu   -0.00037    0.00220    0.00001
 22 Cu    0.02452   -0.02750   -0.04059
 23 Cu   -0.03940   -0.00927    0.00259
 24 Cu    0.00107   -0.00244   -0.00111
 25 Cu   -0.01514    0.00995   -0.00418
 26 Cu    0.03915    0.00934   -0.00140
 27 Cu   -0.02522    0.02858    0.04330
 28 Cu    0.02404    0.02295   -0.03951
 29 Cu   -0.01315    0.02229    0.04054
 30 Cu   -0.00117    0.03381   -0.01477
 31 Cu   -0.02513    0.02037   -0.03816
 32 Cu    0.00881    0.00177    0.02227
 33 Cu    0.00927    0.00434    0.05119
 34 Cu    0.00550    0.01914    0.00796
 35 Cu   -0.04255    0.01392    0.00761
 36 Cu   -0.01312    0.00199   -0.01915
 37 Cu    0.06267   -0.02166    0.02882
 38 Cu   -0.01592    0.01238    0.08568
 39 Cu    0.02885    0.00746   -0.02223
 40 Cu   -0.04261   -0.01073    0.05450
 41 Cu    0.06795   -0.00515   -0.02151
 42 Cu   -0.04011    0.02358    0.03952
 43 Cu    0.01494    0.00815   -0.02159
 44 Cu   -0.01390    0.04391    0.08573
 45 Cu    0.01703   -0.00498   -0.00742
 46 Cu   -0.00374   -0.01401    0.01554
 47 Cu    0.05258   -0.02697    0.01650
 48 Cu   -0.00132    0.01199   -0.01640
 49 Cu   -0.04773    0.02429   -0.01250
 50 Cu    0.01771   -0.04310   -0.08829
 51 Cu   -0.01799    0.00415    0.00458
 52 Cu    0.03831   -0.02299   -0.04411
 53 Cu   -0.01323   -0.00788    0.02340
 54 Cu    0.04447    0.01019   -0.05791
 55 Cu   -0.07101    0.00925    0.03067
 56 Cu    0.01707   -0.01256   -0.08643
 57 Cu   -0.02827   -0.00885    0.01903
 58 Cu    0.01514   -0.00031    0.01709
 59 Cu   -0.06265    0.02242   -0.02913
 60 Cu   -0.00183   -0.02091   -0.01110
 61 Cu    0.04071   -0.01553   -0.00651
 62 Cu   -0.01066   -0.00042   -0.02450
 63 Cu   -0.00863   -0.00612   -0.04498
 64 Cu   -0.00157   -0.03339    0.01387
 65 Cu    0.02578   -0.02065    0.03746
 66 Cu   -0.02242   -0.02251    0.04057
 67 Cu    0.00951   -0.02362   -0.03612
 68 Cu   -0.03941   -0.00927    0.00258
 69 Cu    0.02453   -0.02749   -0.04058
 70 Cu   -0.00036    0.00220   -0.00000
 71 Cu    0.01453   -0.00883    0.00395
 72 Cu   -0.02521    0.02857    0.04330
 73 Cu    0.03916    0.00935   -0.00140
 74 Cu   -0.01515    0.00994   -0.00418
 75 Cu    0.00105   -0.00244   -0.00110
 76 Cu   -0.02511    0.02036   -0.03814
 77 Cu   -0.00117    0.03383   -0.01476
 78 Cu   -0.01316    0.02229    0.04054
 79 Cu    0.02402    0.02294   -0.03953
 80 Cu   -0.04256    0.01391    0.00762
 81 Cu    0.00550    0.01914    0.00794
 82 Cu    0.00926    0.00434    0.05119
 83 Cu    0.00881    0.00176    0.02227
 84 Cu    0.02886    0.00744   -0.02223
 85 Cu   -0.01591    0.01238    0.08565
 86 Cu    0.06272   -0.02167    0.02886
 87 Cu   -0.01313    0.00199   -0.01914
 88 Cu    0.01494    0.00813   -0.02158
 89 Cu   -0.04008    0.02357    0.03952
 90 Cu    0.06796   -0.00514   -0.02151
 91 Cu   -0.04259   -0.01075    0.05447
 92 Cu    0.05259   -0.02697    0.01650
 93 Cu   -0.00374   -0.01401    0.01555
 94 Cu    0.01700   -0.00496   -0.00743
 95 Cu   -0.01390    0.04389    0.08575
 96 Cl    0.00075   -0.02217    0.00105
 97 Cl   -0.01172    0.03530   -0.01202
 98 Cl    0.02070    0.02634   -0.04837
 99 Cl    0.00075   -0.02216    0.00105
100 Cl    0.02070    0.02636   -0.04837
101 Cl   -0.01172    0.03530   -0.01205
102 Cl    0.00880   -0.03599    0.00251
103 Cl   -0.01883   -0.02564    0.05230
104 Cl   -0.00029    0.02335    0.00219
105 Cl    0.00880   -0.03599    0.00253
106 Cl   -0.00029    0.02336    0.00218
107 Cl   -0.01884   -0.02564    0.05229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl               Cl |  
 |    |                Cl          |  
 |    |        Cl          Clu    Cu  
 |    Cl      Cu            Cu     |  
 |    | Cu             Cu       Cu |  
 |    | Cu Cu    Cu   Cu  Cu   Cu  |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |   Cu    Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    |     Cu   Cu       Cu    Cu |  
 |    Cu    Cu       Cu   Cu      Cl  
 |    Cu     ClCu   Cu   Cl  Cu    |  
 |    |          Cl                |  
 |    | CCu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.245366    0.111478    9.998426    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.396628    1.946535   10.670140    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.323898    1.791575   10.534617    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.145400   -0.058527    9.946594    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.418691    0.028646   11.203213    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.651057    1.877411   11.749856    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.780139    1.864862   11.814606    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.517625    0.032157   11.287159    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.920215    0.048849   12.341094    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.162044    1.879299   12.936912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.295040    1.854263   12.933146    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.058365    0.011337   12.347372    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.361903    0.019614   13.545011    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.608351    1.880571   14.134082    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.468606    1.866335   14.120913    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.237371    0.025040   13.499750    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.869847    0.017598   14.699985    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.809769    1.863280   15.259317    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.953032    1.869870   15.256752    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.713612    0.014185   14.689929    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.048563    0.011285   15.851764    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.286324    1.847318   16.445690    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.431634    1.857619   16.454506    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.194265    0.007584   15.859656    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526150    0.002941   17.012724    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.763751    1.838748   17.607012    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.618233    1.842609   17.598644    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.380804   -0.007553   17.003100    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.002130   -0.012809   18.198960    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.238763    1.832607   18.757908    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.098726    1.836020   18.768762    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.859333   -0.019805   18.201960    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.203982   -0.030407   19.324571    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.449478    1.831114   19.913401    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.573644    1.825037   19.959437    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.343262   -0.015834   19.337672    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.648973   -0.029053   20.522360    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.890727    1.801295   21.117977    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.752257    1.838990   21.111504    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.812517   -0.004154   20.526345    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.159779   -0.027246   21.709660    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.392604    1.821188   22.255328    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.293625    1.817898   22.172440    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.030738   -0.014303   21.643634    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.413549   -0.096329   22.788862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.565783    1.738414   23.461187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.665746    1.909838   23.512666    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.486679    0.058472   22.923939    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.293606    3.642472    9.946594    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.472102    5.492574   10.534617    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.248423    5.647535   10.670142    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.097159    3.812480    9.998425    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.369421    3.733156   11.287158    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.631934    5.565863   11.814606    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.799263    5.578410   11.749855    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.566898    3.729647   11.203214    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.910161    3.712337   12.347371    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.146835    5.555262   12.933146    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.310249    5.580298   12.936912    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.068423    3.749848   12.341096    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.385576    3.726040   13.499749    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.616811    5.567335   14.120915    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.460146    5.581570   14.134082    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.213696    3.720614   13.545010    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.861817    3.715186   14.689930    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.804828    5.570870   15.256753    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.957972    5.564279   15.259316    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.721641    3.718597   14.699984    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.046061    3.708584   15.859657    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.283428    5.558618   16.454506    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.434528    5.548319   16.445690    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.196767    3.712284   15.851764    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.529008    3.693447   17.003100    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.766436    5.543609   17.598643    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.615548    5.539748   17.607012    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.377947    3.703941   17.012723    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.007536    3.681195   18.201958    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.246932    5.537019   18.768761    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.090559    5.533607   18.757909    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.853927    3.688191   18.198961    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.195057    3.685167   19.337671    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.425438    5.526037   19.959439    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.597684    5.532114   19.913401    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.352187    3.670594   19.324571    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.664312    3.696846   20.526344    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.900461    5.539990   21.111507    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.742518    5.502297   21.117973    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.797178    3.671948   20.522358    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.178942    3.686697   21.643632    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.441827    5.518899   22.172440    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.244399    5.522185   22.255326    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.011573    3.673756   21.709663    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.338474    3.759473   22.923937    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.517541    5.610838   23.512665    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.713993    5.439411   23.461189    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.561755    3.604673   22.788861    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.522639    3.632318   24.835585    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.145146    6.539580   24.369337    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.709380    3.673548   24.904330    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.670842   -0.068683   24.835585    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.561173   -0.027455   24.904330    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.996941    2.838581   24.369339    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.665612    2.711827    9.090006    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.249290    1.877969    8.555428    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.288260    5.620250    8.622866    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.186185   -0.989174    9.090005    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.563535    1.919250    8.622867    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.602506    5.578969    8.555429    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:14:24 -7714.478393  -3.15
iter:   2 17:18:22 -7714.228832  -3.45  -2.66
iter:   3 17:22:22 -7714.208266c -4.74  -3.17
iter:   4 17:26:21 -7714.199248c -5.29  -3.28
iter:   5 17:30:19 -7714.195446c -4.97  -3.40
iter:   6 17:34:18 -7714.194724c -5.41  -3.65
iter:   7 17:38:17 -7714.194315c -5.79  -3.82
iter:   8 17:42:15 -7714.194251c -6.82  -4.01c
iter:   9 17:46:14 -7714.194360c -5.99  -4.08c
iter:  10 17:50:14 -7714.194292c -6.66  -4.27c
iter:  11 17:54:12 -7714.194351c -6.63  -4.36c
iter:  12 17:58:12 -7714.194177c -7.03  -4.27c
iter:  13 18:02:11 -7714.194178c -7.31  -4.64c
iter:  14 18:06:11 -7714.194173c -8.29c -4.79c

Converged after 14 iterations.

Dipole moment: (38.756110, 10.411067, -0.000404) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +796.319444
Potential:     -864.919979
External:        +0.000000
XC:            -7643.870026
Entropy (-ST):   -0.962532
Local:           -1.242348
--------------------------
Free energy:   -7714.675439
Extrapolated:  -7714.194173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.22810    0.98838
  0   569      0.30646    0.61713
  0   570      0.37316    0.37273
  0   571      0.40623    0.28260

  1   568     -0.13112    1.94518
  1   569      0.05745    1.68668
  1   570      0.09659    1.56895
  1   571      0.13282    1.43398


Fermi level: 0.22578

No gap

Forces in eV/Ang:
  0 Cu    0.00051   -0.00516    0.00770
  1 Cu   -0.01227   -0.02286   -0.00676
  2 Cu   -0.03937    0.01306   -0.00608
  3 Cu    0.01026    0.01479   -0.00529
  4 Cu   -0.05377    0.00745    0.01135
  5 Cu    0.02452    0.00291   -0.04451
  6 Cu   -0.00800   -0.00531    0.01394
  7 Cu    0.02590   -0.01805   -0.03223
  8 Cu   -0.04236    0.00523   -0.03472
  9 Cu    0.00279   -0.00212    0.01254
 10 Cu   -0.00771   -0.00319   -0.00829
 11 Cu   -0.00103   -0.01235   -0.05107
 12 Cu   -0.00180   -0.00925   -0.03013
 13 Cu   -0.00617   -0.00472   -0.01930
 14 Cu    0.02875   -0.00823   -0.01227
 15 Cu   -0.00864   -0.00875    0.00436
 16 Cu    0.00347   -0.02033   -0.02758
 17 Cu   -0.01278   -0.01660    0.02530
 18 Cu    0.00964   -0.01890    0.02583
 19 Cu   -0.00762   -0.02295    0.01273
 20 Cu    0.01104   -0.00828    0.00071
 21 Cu    0.00139    0.00150   -0.00595
 22 Cu    0.00403   -0.01776   -0.02166
 23 Cu   -0.01478   -0.01061   -0.00991
 24 Cu   -0.00105   -0.00169    0.00745
 25 Cu   -0.01146    0.00894   -0.00040
 26 Cu    0.01371    0.01096    0.01215
 27 Cu   -0.00445    0.01846    0.02594
 28 Cu    0.01344    0.01609   -0.02360
 29 Cu   -0.00489    0.01999    0.03126
 30 Cu    0.00607    0.02307   -0.01290
 31 Cu   -0.01016    0.01912   -0.02511
 32 Cu    0.00456    0.00535    0.01846
 33 Cu    0.00250    0.00765    0.03145
 34 Cu    0.01071    0.00832   -0.00700
 35 Cu   -0.02937    0.00718    0.01312
 36 Cu   -0.00174    0.00245   -0.01494
 37 Cu    0.04285   -0.00512    0.03350
 38 Cu    0.00365    0.01226    0.04998
 39 Cu    0.00799    0.00312    0.00480
 40 Cu   -0.02352   -0.00278    0.04266
 41 Cu    0.05131   -0.00539   -0.00703
 42 Cu   -0.02706    0.01825    0.03021
 43 Cu    0.00899    0.00470   -0.01238
 44 Cu    0.01391    0.02371    0.00798
 45 Cu   -0.00136    0.00491   -0.00924
 46 Cu   -0.01218   -0.01611    0.00455
 47 Cu    0.04131   -0.01411    0.00846
 48 Cu    0.01026    0.01479   -0.00529
 49 Cu   -0.03936    0.01306   -0.00608
 50 Cu   -0.01227   -0.02285   -0.00677
 51 Cu    0.00052   -0.00516    0.00770
 52 Cu    0.02590   -0.01805   -0.03222
 53 Cu   -0.00800   -0.00531    0.01395
 54 Cu    0.02452    0.00292   -0.04451
 55 Cu   -0.05378    0.00744    0.01134
 56 Cu   -0.00103   -0.01235   -0.05106
 57 Cu   -0.00771   -0.00319   -0.00829
 58 Cu    0.00279   -0.00211    0.01254
 59 Cu   -0.04237    0.00523   -0.03473
 60 Cu   -0.00864   -0.00875    0.00437
 61 Cu    0.02875   -0.00823   -0.01228
 62 Cu   -0.00617   -0.00471   -0.01930
 63 Cu   -0.00179   -0.00925   -0.03012
 64 Cu   -0.00762   -0.02296    0.01272
 65 Cu    0.00963   -0.01889    0.02582
 66 Cu   -0.01277   -0.01660    0.02530
 67 Cu    0.00348   -0.02033   -0.02757
 68 Cu   -0.01479   -0.01062   -0.00991
 69 Cu    0.00403   -0.01775   -0.02166
 70 Cu    0.00139    0.00150   -0.00596
 71 Cu    0.01104   -0.00828    0.00071
 72 Cu   -0.00444    0.01846    0.02594
 73 Cu    0.01372    0.01096    0.01216
 74 Cu   -0.01147    0.00894   -0.00040
 75 Cu   -0.00106   -0.00170    0.00746
 76 Cu   -0.01015    0.01912   -0.02509
 77 Cu    0.00606    0.02307   -0.01289
 78 Cu   -0.00490    0.01999    0.03125
 79 Cu    0.01342    0.01608   -0.02361
 80 Cu   -0.02937    0.00717    0.01312
 81 Cu    0.01071    0.00832   -0.00701
 82 Cu    0.00249    0.00765    0.03145
 83 Cu    0.00456    0.00534    0.01846
 84 Cu    0.00799    0.00312    0.00480
 85 Cu    0.00365    0.01225    0.04996
 86 Cu    0.04287   -0.00512    0.03352
 87 Cu   -0.00175    0.00244   -0.01494
 88 Cu    0.00899    0.00469   -0.01237
 89 Cu   -0.02704    0.01824    0.03021
 90 Cu    0.05131   -0.00537   -0.00702
 91 Cu   -0.02352   -0.00280    0.04265
 92 Cu    0.04131   -0.01411    0.00846
 93 Cu   -0.01218   -0.01611    0.00456
 94 Cu   -0.00137    0.00492   -0.00925
 95 Cu    0.01391    0.02370    0.00799
 96 Cl   -0.00581   -0.01981    0.00923
 97 Cl    0.00589    0.03615    0.00097
 98 Cl   -0.00253    0.01573    0.01815
 99 Cl   -0.00581   -0.01981    0.00923
100 Cl   -0.00252    0.01574    0.01814
101 Cl    0.00589    0.03614    0.00096
102 Cl   -0.00674   -0.03564   -0.00451
103 Cl    0.00362   -0.01587   -0.02157
104 Cl    0.00630    0.01951   -0.00950
105 Cl   -0.00673   -0.03564   -0.00450
106 Cl    0.00631    0.01951   -0.00951
107 Cl    0.00362   -0.01587   -0.02158

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |        Cl               Cl |  
 |    |                Cl          |  
 |    |        Cl          Clu    Cu  
 |    Cl      Cu            Cu     |  
 |    | Cu             Cu       Cu |  
 |    | Cu Cu    Cu   Cu  Cu   Cu  |  
 |    |    Cu    Cu       Cu   Cu  |  
 |   CCu   Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    |     Cu   Cu       Cu    Cu |  
 |    Cu    Cu       Cu   Cu      Cl  
 |    Cu     ClCu   Cu   Cl  Cu    |  
 |    |          Cl                |  
 |    | CCu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.243417    0.113217    9.995054    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.394252    1.936894   10.660572    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.322092    1.797884   10.535275    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.135228   -0.056503    9.943469    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.409034    0.025469   11.207205    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.656043    1.878335   11.742347    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.776582    1.862706   11.813196    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.522246    0.030834   11.279921    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.915270    0.049872   12.337283    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.165139    1.877413   12.938023    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.291435    1.851341   12.934916    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.060881    0.009207   12.336700    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.361690    0.019679   13.540566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.608118    1.879446   14.130114    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.473317    1.863439   14.119269    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.236353    0.019652   13.496917    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.871037    0.014912   14.696142    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.807509    1.860895   15.261387    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.956739    1.867815   15.259501    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.715122    0.010206   14.690149    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.049820    0.009624   15.851535    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.286612    1.848088   16.446734    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.434404    1.854524   16.450219    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.190497    0.007322   15.859654    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525974    0.002182   17.011183    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.762509    1.840482   17.606900    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.622057    1.842898   17.598391    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.377971   -0.004393   17.007076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.004542   -0.010353   18.196673    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.237166    1.835134   18.761922    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.097014    1.840039   18.768243    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.855749   -0.017797   18.198826    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.204069   -0.029140   19.328208    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.449682    1.830922   19.918460    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.574924    1.830239   19.962096    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.338429   -0.013090   19.339261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.646141   -0.027051   20.521113    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.895574    1.800356   21.122000    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.749669    1.841108   21.122403    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.816170   -0.001346   20.524452    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.155087   -0.028184   21.716982    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.402154    1.824529   22.251777    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.288901    1.819330   22.179317    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.034521   -0.012168   21.645306    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.416128   -0.086740   22.798397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.567613    1.736694   23.464669    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.675444    1.907558   23.516223    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.488851    0.052105   22.923598    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.283434    3.644497    9.943469    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.470297    5.498883   10.535276    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.246047    5.637895   10.660573    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.095212    3.814218    9.995054    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.374041    3.731834   11.279921    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.628378    5.563706   11.813196    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.804248    5.579335   11.742348    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.557239    3.726470   11.207206    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.912677    3.710208   12.336700    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.143230    5.552342   12.934916    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.313344    5.578412   12.938023    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.063476    3.750872   12.337283    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.384559    3.720652   13.496916    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.621523    5.564440   14.119269    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.459914    5.580445   14.130115    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.213486    3.720679   13.540566    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.863327    3.711207   14.690148    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.808534    5.568815   15.259501    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.955713    5.561894   15.261387    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.722832    3.715911   14.696142    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.042293    3.708321   15.859654    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.286199    5.555524   16.450219    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.434817    5.549088   16.446733    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.198024    3.710624   15.851534    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.526176    3.696606   17.007077    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.770262    5.543898   17.598390    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.614306    5.541482   17.606901    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.377769    3.703182   17.011183    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.003955    3.683203   18.198826    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.245219    5.541040   18.768243    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.088961    5.536134   18.761923    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.856338    3.690647   18.196673    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.190223    3.687909   19.339261    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.426717    5.531239   19.962096    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.597886    5.531922   19.918460    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.352274    3.671861   19.328209    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.667965    3.699652   20.524451    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.897874    5.542108   21.122404    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.747369    5.501357   21.121999    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.794345    3.673949   20.521113    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.182725    3.688831   21.645306    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.437107    5.520330   22.179318    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.253950    5.525526   22.251775    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.006882    3.672817   21.716982    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.340647    3.753106   22.923596    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.527239    5.608558   23.516222    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.715820    5.437693   23.464669    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.564334    3.614260   22.798397    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.521718    3.629246   24.837992    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.143691    6.548998   24.365869    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.713520    3.673253   24.902831    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.669921   -0.071753   24.837992    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.565311   -0.027748   24.902830    ( 0.0000,  0.0000,  0.0000)
 101 Cl    12.995485    2.847998   24.365867    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.666756    2.702417    9.093038    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.245511    1.878401    8.557668    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.289190    5.623380    8.621305    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.185039   -0.998584    9.093039    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.562604    1.922380    8.621305    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.606285    5.579401    8.557668    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:12:44 -7714.618103  -2.97
iter:   2 18:16:44 -7714.268560  -3.28  -2.58
iter:   3 18:20:44 -7714.248548c -4.34  -3.03
iter:   4 18:24:45 -7714.209631c -4.94  -3.06
iter:   5 18:28:46 -7714.204906c -4.79  -3.32
iter:   6 18:32:48 -7714.204047c -5.19  -3.56
iter:   7 18:36:48 -7714.203313c -5.54  -3.72
iter:   8 18:40:47 -7714.203201c -6.57  -3.92
iter:   9 18:44:47 -7714.203346c -5.80  -3.99
iter:  10 18:48:49 -7714.203304c -6.42  -4.18c
iter:  11 18:52:53 -7714.203419c -6.46  -4.23c
iter:  12 18:56:54 -7714.203090c -6.66  -4.13c
iter:  13 19:00:56 -7714.203082c -7.19  -4.58c
iter:  14 19:04:58 -7714.203076c -8.04c -4.71c

Converged after 14 iterations.

Dipole moment: (38.975469, 10.589942, -0.001299) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +796.397025
Potential:     -864.999109
External:        +0.000000
XC:            -7643.874845
Entropy (-ST):   -0.962944
Local:           -1.244676
--------------------------
Free energy:   -7714.684548
Extrapolated:  -7714.203076

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.23722    0.98496
  0   569      0.31523    0.61573
  0   570      0.38191    0.37178
  0   571      0.41581    0.27984

  1   568     -0.12327    1.94549
  1   569      0.06374    1.69231
  1   570      0.10527    1.56809
  1   571      0.14082    1.43575


Fermi level: 0.23421

No gap

Forces in eV/Ang:
  0 Cu    0.02136   -0.01590    0.00900
  1 Cu   -0.05108   -0.00004    0.08900
  2 Cu   -0.02703   -0.00046    0.00135
  3 Cu    0.02416    0.01962    0.00800
  4 Cu   -0.03305    0.00416   -0.01361
  5 Cu    0.00031   -0.00581   -0.02920
  6 Cu    0.00172   -0.00115    0.00356
  7 Cu    0.00925   -0.01228   -0.01505
  8 Cu   -0.01726   -0.01465   -0.03897
  9 Cu   -0.01354   -0.00519    0.00669
 10 Cu    0.01491    0.00440   -0.04081
 11 Cu   -0.02221   -0.01321   -0.00573
 12 Cu    0.00765   -0.01211   -0.01515
 13 Cu   -0.00112   -0.01011   -0.01352
 14 Cu    0.01240   -0.00001   -0.01937
 15 Cu   -0.01654    0.00454    0.02313
 16 Cu   -0.00297   -0.01681   -0.01836
 17 Cu   -0.00065   -0.00996    0.00688
 18 Cu   -0.00976   -0.01614    0.01084
 19 Cu   -0.01327   -0.00934    0.00943
 20 Cu    0.00573   -0.00787   -0.00362
 21 Cu    0.00370    0.00029   -0.01570
 22 Cu   -0.02014   -0.00521   -0.00066
 23 Cu    0.01461   -0.01256   -0.02474
 24 Cu   -0.00385   -0.00043    0.01943
 25 Cu   -0.00607    0.00794    0.00403
 26 Cu   -0.01671    0.01320    0.02766
 27 Cu    0.02010    0.00547    0.00600
 28 Cu    0.00018    0.00844   -0.00487
 29 Cu    0.00427    0.01768    0.02075
 30 Cu    0.01316    0.00911   -0.00896
 31 Cu    0.00783    0.01688   -0.00882
 32 Cu   -0.00032    0.00983    0.01435
 33 Cu   -0.00682    0.01079    0.01120
 34 Cu    0.01675   -0.00340   -0.02467
 35 Cu   -0.01174   -0.00040    0.01973
 36 Cu    0.01342    0.00410   -0.00936
 37 Cu    0.01833    0.01390    0.03691
 38 Cu    0.02632    0.01319    0.00429
 39 Cu   -0.01482   -0.00300    0.03743
 40 Cu   -0.00044    0.00672    0.02908
 41 Cu    0.03182   -0.00446    0.01253
 42 Cu   -0.00962    0.01224    0.01546
 43 Cu   -0.00144   -0.00048   -0.00248
 44 Cu    0.04992    0.00081   -0.08321
 45 Cu   -0.02188    0.01657   -0.00893
 46 Cu   -0.02236   -0.02035   -0.00852
 47 Cu    0.02552    0.00136   -0.00088
 48 Cu    0.02416    0.01962    0.00800
 49 Cu   -0.02702   -0.00046    0.00135
 50 Cu   -0.05107   -0.00004    0.08899
 51 Cu    0.02137   -0.01590    0.00899
 52 Cu    0.00925   -0.01228   -0.01504
 53 Cu    0.00172   -0.00115    0.00356
 54 Cu    0.00031   -0.00581   -0.02921
 55 Cu   -0.03305    0.00415   -0.01362
 56 Cu   -0.02221   -0.01321   -0.00573
 57 Cu    0.01491    0.00440   -0.04080
 58 Cu   -0.01354   -0.00519    0.00668
 59 Cu   -0.01726   -0.01465   -0.03897
 60 Cu   -0.01655    0.00454    0.02313
 61 Cu    0.01239   -0.00001   -0.01937
 62 Cu   -0.00112   -0.01011   -0.01352
 63 Cu    0.00765   -0.01211   -0.01515
 64 Cu   -0.01327   -0.00934    0.00943
 65 Cu   -0.00976   -0.01614    0.01084
 66 Cu   -0.00064   -0.00996    0.00688
 67 Cu   -0.00297   -0.01681   -0.01836
 68 Cu    0.01461   -0.01256   -0.02474
 69 Cu   -0.02014   -0.00521   -0.00066
 70 Cu    0.00370    0.00029   -0.01569
 71 Cu    0.00574   -0.00787   -0.00361
 72 Cu    0.02010    0.00547    0.00600
 73 Cu   -0.01671    0.01320    0.02766
 74 Cu   -0.00608    0.00794    0.00402
 75 Cu   -0.00385   -0.00043    0.01944
 76 Cu    0.00783    0.01688   -0.00882
 77 Cu    0.01316    0.00911   -0.00895
 78 Cu    0.00427    0.01768    0.02074
 79 Cu    0.00017    0.00844   -0.00488
 80 Cu   -0.01174   -0.00040    0.01973
 81 Cu    0.01677   -0.00340   -0.02467
 82 Cu   -0.00682    0.01079    0.01120
 83 Cu   -0.00032    0.00983    0.01435
 84 Cu   -0.01483   -0.00299    0.03743
 85 Cu    0.02632    0.01318    0.00428
 86 Cu    0.01833    0.01389    0.03692
 87 Cu    0.01343    0.00410   -0.00937
 88 Cu   -0.00143   -0.00047   -0.00248
 89 Cu   -0.00962    0.01224    0.01546
 90 Cu    0.03181   -0.00444    0.01255
 91 Cu   -0.00043    0.00672    0.02908
 92 Cu    0.02551    0.00136   -0.00087
 93 Cu   -0.02236   -0.02036   -0.00852
 94 Cu   -0.02188    0.01657   -0.00892
 95 Cu    0.04992    0.00081   -0.08321
 96 Cl   -0.01361   -0.00832    0.01894
 97 Cl    0.02979    0.02371    0.01789
 98 Cl   -0.01756    0.01178    0.09010
 99 Cl   -0.01361   -0.00832    0.01894
100 Cl   -0.01755    0.01178    0.09010
101 Cl    0.02980    0.02371    0.01791
102 Cl   -0.02873   -0.02279   -0.01586
103 Cl    0.01834   -0.01257   -0.09920
104 Cl    0.01415    0.00719   -0.02137
105 Cl   -0.02872   -0.02279   -0.01586
106 Cl    0.01416    0.00719   -0.02137
107 Cl    0.01835   -0.01257   -0.09920

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                         Cl |  
 |    |        Cl                  |  
 |    |                Cl          |  
 |    |        Cl          Clu    Cu  
 |    Cl      Cu            Cu     |  
 |    | Cu             Cu       Cu |  
 |    | Cu Cu    Cu   Cu  Cu   Cu  |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |   Cu    Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 |    | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    |     Cu   Cu       Cu    Cu |  
 |    Cu    Cu       Cu   Cu      Cl  
 |    Cu     ClCu   Cu   Cl  Cu    |  
 |    |          Cl                |  
 |    | CCu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.234106    0.118633    9.996137    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.382903    1.936597   10.670955    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.316745    1.797316   10.538654    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.126760   -0.058075    9.942285    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.399456    0.023413   11.207141    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.655479    1.877180   11.735411    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.770859    1.863634   11.814303    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.517600    0.030981   11.277633    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.908312    0.050812   12.335251    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.162048    1.876343   12.940505    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.286405    1.850385   12.934288    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.056665    0.006467   12.333547    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.359660    0.019444   13.537977    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.605239    1.878185   14.127224    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.474644    1.862828   14.116933    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.231606    0.017880   13.497982    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.869585    0.012418   14.693155    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.804739    1.858864   15.262990    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.956162    1.866269   15.261906    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.712888    0.008139   14.691857    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.049863    0.007907   15.851188    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.287274    1.848752   16.445938    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.433131    1.852553   16.448335    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.189854    0.006685   15.857339    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525387    0.001507   17.012060    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.762507    1.842210   17.607112    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.622593    1.843603   17.600839    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.379257   -0.002385   17.009214    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.007363   -0.008430   18.195119    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.238599    1.837641   18.765087    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.099197    1.842094   18.766399    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.856266   -0.016221   18.196423    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.206772   -0.027845   19.330994    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.451806    1.830986   19.920928    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.579773    1.832036   19.960792    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.337131   -0.012613   19.341534    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.649325   -0.026022   20.518365    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.902606    1.799372   21.123995    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.754132    1.843838   21.125552    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.821194   -0.000339   20.524830    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.155746   -0.026961   21.723823    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.411568    1.826577   22.251883    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.293476    1.819234   22.181495    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.040366   -0.013240   21.644359    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.427506   -0.086435   22.788499    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.576758    1.731363   23.463763    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.683741    1.908960   23.517686    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.494275    0.052730   22.920408    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.274965    3.642925    9.942285    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.464950    5.498315   10.538655    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.234698    5.637598   10.670955    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.085901    3.819634    9.996137    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.369395    3.731981   11.277632    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.622655    5.564635   11.814304    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.803683    5.578180   11.735412    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.547660    3.724414   11.207142    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.908460    3.707468   12.333547    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.138199    5.551386   12.934289    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.310254    5.577343   12.940505    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.056516    3.751812   12.335250    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.379812    3.718880   13.497982    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.622849    5.563828   14.116932    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.457035    5.579185   14.127225    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.211456    3.720444   13.537977    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.861093    3.709139   14.691856    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.807956    5.567269   15.261906    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.952943    5.559863   15.262990    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.721380    3.713417   14.693156    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.041649    3.707685   15.857339    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.284926    5.553553   16.448335    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.435479    5.549752   16.445937    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.198068    3.708907   15.851187    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.527462    3.698615   17.009214    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.770799    5.544603   17.600838    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.614302    5.543209   17.607113    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.377181    3.702506   17.012061    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.004472    3.684779   18.196423    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.247402    5.543094   18.766400    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.090393    5.538642   18.765087    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.859158    3.692571   18.195118    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.188926    3.688387   19.341535    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.431567    5.533036   19.960791    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.600010    5.531986   19.920929    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.354977    3.673155   19.330994    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.672989    3.700659   20.524828    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.902337    5.544837   21.125552    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.754403    5.500373   21.123995    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.797529    3.674978   20.518365    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.188571    3.687759   21.644360    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.441683    5.520233   22.181496    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.263365    5.527576   22.251882    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.007542    3.674039   21.723823    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.346070    3.753731   22.920405    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.535536    5.609960   23.517686    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.724963    5.432362   23.463762    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.575712    3.614565   22.788500    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.514264    3.625292   24.834342    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.159565    6.587884   24.362797    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.738504    3.673901   24.907677    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.662467   -0.075707   24.834343    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.590296   -0.027099   24.907676    ( 0.0000,  0.0000,  0.0000)
 101 Cl    13.011359    2.886884   24.362795    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.650834    2.663650    9.096403    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.220763    1.877808    8.552527    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.296661    5.627243    8.625264    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.200961   -1.037350    9.096404    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.555133    1.926243    8.625263    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.631034    5.578808    8.552526    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:11:31 -7714.240608  -3.13
iter:   2 19:15:30 -7714.226657  -4.25  -3.11
iter:   3 19:19:32 -7714.225584c -4.94  -3.30
iter:   4 19:23:33 -7714.220039c -5.13  -3.29
iter:   5 19:27:32 -7714.214992c -4.79  -3.38
iter:   6 19:31:32 -7714.213692c -5.35  -3.67
iter:   7 19:35:32 -7714.213778c -5.84  -3.87
iter:   8 19:39:32 -7714.213615c -6.04  -3.98
iter:   9 19:43:33 -7714.213604c -6.21  -4.16c
iter:  10 19:47:34 -7714.213576c -6.94  -4.31c
iter:  11 19:51:35 -7714.213473c -7.03  -4.29c
iter:  12 19:55:38 -7714.213492c -6.41  -4.45c
iter:  13 19:59:39 -7714.213507c -7.35  -4.58c
iter:  14 20:03:39 -7714.213460c -7.07  -4.71c
iter:  15 20:07:40 -7714.213452c -7.51c -4.86c

Converged after 15 iterations.

Dipole moment: (40.102578, 11.046827, -0.000730) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +795.197901
Potential:     -864.000995
External:        +0.000000
XC:            -7643.660451
Entropy (-ST):   -0.962975
Local:           -1.268421
--------------------------
Free energy:   -7714.694940
Extrapolated:  -7714.213452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.22999    0.98485
  0   569      0.30835    0.61412
  0   570      0.37789    0.36209
  0   571      0.41006    0.27622

  1   568     -0.12951    1.94495
  1   569      0.05626    1.69289
  1   570      0.09629    1.57393
  1   571      0.13220    1.44125


Fermi level: 0.22696

No gap

Forces in eV/Ang:
  0 Cu    0.01731   -0.01202   -0.01342
  1 Cu   -0.01017   -0.01314   -0.00487
  2 Cu   -0.01623    0.00500   -0.00678
  3 Cu    0.00922    0.00573   -0.00975
  4 Cu   -0.01456   -0.01508   -0.03253
  5 Cu   -0.01352   -0.00596   -0.01606
  6 Cu    0.00102   -0.00380   -0.00010
  7 Cu   -0.00517    0.00189   -0.01510
  8 Cu    0.00492   -0.01074   -0.01431
  9 Cu   -0.02037   -0.00606    0.00214
 10 Cu    0.00424    0.00147   -0.01468
 11 Cu   -0.02138   -0.01450    0.00812
 12 Cu    0.00793   -0.01415   -0.00955
 13 Cu   -0.00180   -0.01028   -0.00349
 14 Cu   -0.00156   -0.00473   -0.01884
 15 Cu   -0.01287    0.00850    0.01759
 16 Cu   -0.00465   -0.00781   -0.00777
 17 Cu    0.00658   -0.00440   -0.00031
 18 Cu   -0.01494   -0.01231    0.00195
 19 Cu   -0.00806   -0.00392    0.00091
 20 Cu    0.00045   -0.00297   -0.00229
 21 Cu    0.00452   -0.00166   -0.02038
 22 Cu   -0.01562    0.00135    0.00328
 23 Cu    0.01707   -0.00988   -0.01860
 24 Cu   -0.00521    0.00135    0.02305
 25 Cu   -0.00092    0.00305    0.00316
 26 Cu   -0.01828    0.00993    0.02014
 27 Cu    0.01545   -0.00108    0.00079
 28 Cu   -0.00717    0.00353    0.00213
 29 Cu    0.00597    0.00849    0.00899
 30 Cu    0.00800    0.00384    0.00024
 31 Cu    0.01346    0.01280   -0.00072
 32 Cu    0.00115    0.00963    0.00497
 33 Cu   -0.00733    0.01353    0.00706
 34 Cu    0.01319   -0.00754   -0.01800
 35 Cu    0.00203    0.00508    0.01941
 36 Cu    0.02013    0.00540   -0.00337
 37 Cu   -0.00391    0.01042    0.01288
 38 Cu    0.02374    0.01421   -0.00883
 39 Cu   -0.00428   -0.00069    0.01359
 40 Cu    0.01312    0.00642    0.01597
 41 Cu    0.01471    0.01501    0.03157
 42 Cu    0.00538   -0.00186    0.01507
 43 Cu   -0.00096    0.00286    0.00073
 44 Cu    0.01062    0.01321    0.00493
 45 Cu   -0.01843    0.01320    0.01197
 46 Cu   -0.00719   -0.00680    0.00817
 47 Cu    0.01473   -0.00408    0.00677
 48 Cu    0.00922    0.00573   -0.00975
 49 Cu   -0.01623    0.00500   -0.00678
 50 Cu   -0.01017   -0.01314   -0.00487
 51 Cu    0.01730   -0.01203   -0.01342
 52 Cu   -0.00517    0.00189   -0.01509
 53 Cu    0.00102   -0.00381   -0.00010
 54 Cu   -0.01352   -0.00596   -0.01606
 55 Cu   -0.01456   -0.01508   -0.03254
 56 Cu   -0.02138   -0.01451    0.00812
 57 Cu    0.00425    0.00146   -0.01468
 58 Cu   -0.02037   -0.00606    0.00214
 59 Cu    0.00493   -0.01074   -0.01430
 60 Cu   -0.01287    0.00849    0.01759
 61 Cu   -0.00156   -0.00473   -0.01884
 62 Cu   -0.00181   -0.01028   -0.00350
 63 Cu    0.00793   -0.01415   -0.00956
 64 Cu   -0.00806   -0.00392    0.00091
 65 Cu   -0.01494   -0.01231    0.00196
 66 Cu    0.00658   -0.00440   -0.00031
 67 Cu   -0.00465   -0.00781   -0.00777
 68 Cu    0.01707   -0.00988   -0.01860
 69 Cu   -0.01562    0.00134    0.00328
 70 Cu    0.00452   -0.00167   -0.02037
 71 Cu    0.00045   -0.00297   -0.00229
 72 Cu    0.01544   -0.00108    0.00078
 73 Cu   -0.01828    0.00993    0.02014
 74 Cu   -0.00092    0.00305    0.00316
 75 Cu   -0.00520    0.00135    0.02305
 76 Cu    0.01346    0.01280   -0.00072
 77 Cu    0.00800    0.00384    0.00023
 78 Cu    0.00598    0.00849    0.00899
 79 Cu   -0.00717    0.00353    0.00213
 80 Cu    0.00203    0.00508    0.01941
 81 Cu    0.01320   -0.00754   -0.01799
 82 Cu   -0.00732    0.01353    0.00707
 83 Cu    0.00115    0.00963    0.00497
 84 Cu   -0.00428   -0.00068    0.01360
 85 Cu    0.02374    0.01421   -0.00883
 86 Cu   -0.00392    0.01042    0.01287
 87 Cu    0.02014    0.00540   -0.00337
 88 Cu   -0.00095    0.00287    0.00073
 89 Cu    0.00538   -0.00186    0.01507
 90 Cu    0.01471    0.01502    0.03158
 91 Cu    0.01312    0.00642    0.01597
 92 Cu    0.01472   -0.00408    0.00677
 93 Cu   -0.00719   -0.00680    0.00817
 94 Cu   -0.01843    0.01320    0.01197
 95 Cu    0.01062    0.01321    0.00492
 96 Cl   -0.01698    0.00368    0.01936
 97 Cl    0.02367    0.01157    0.01081
 98 Cl   -0.01094   -0.00045    0.01445
 99 Cl   -0.01698    0.00368    0.01936
100 Cl   -0.01093   -0.00045    0.01445
101 Cl    0.02368    0.01157    0.01082
102 Cl   -0.02256   -0.01134   -0.01074
103 Cl    0.01066   -0.00034   -0.01804
104 Cl    0.01734   -0.00408   -0.02140
105 Cl   -0.02256   -0.01134   -0.01075
106 Cl    0.01734   -0.00408   -0.02140
107 Cl    0.01067   -0.00034   -0.01804

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                         Cl |  
 |    |        Cl                  |  
 |    |                Cl          |  
 |    |        Cl          Clu    Cu  
 |    Cl      Cu            Cu     |  
 |    | Cu             Cu       Cu |  
 |    |    Cu    Cu   Cu  Cu   Cu  |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |   Cu    Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 | Cu | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu       Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    |     Cu   Cu       Cu    Cu |  
 |    Cu    Cu       Cu   Cu      Cl  
 |    Cu     ClCu   Cu   Cl  Cu    |  
 |    |          Cl                |  
 |    | CCu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.230821    0.120556    9.988717    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.371075    1.926679   10.671393    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.315524    1.803320   10.542907    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.111828   -0.056812    9.938993    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.385882    0.014940   11.202484    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.654882    1.875916   11.728134    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.764778    1.860662   11.811594    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.516026    0.031804   11.270898    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.904973    0.046833   12.330774    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.158756    1.873432   12.941779    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.283041    1.847604   12.930674    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.051609    0.002153   12.330230    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.360544    0.017429   13.533781    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.603832    1.874587   14.124497    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.476335    1.860927   14.112529    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.227471    0.014968   13.499282    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.868952    0.009269   14.690085    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.804229    1.856442   15.262804    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.955277    1.863318   15.263381    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.712021    0.005127   14.691826    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.050335    0.006023   15.850289    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.288264    1.848885   16.443472    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.431029    1.851203   16.447268    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.191468    0.004966   15.853993    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.524432    0.001340   17.014524    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.762017    1.844100   17.607757    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.620815    1.845384   17.604119    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.381348   -0.000996   17.010514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.007843   -0.006107   18.195274    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.239339    1.840821   18.768184    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.100045    1.845117   18.766267    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.856989   -0.013261   18.194771    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.208016   -0.024304   19.333650    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.451051    1.832851   19.924695    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.584066    1.835023   19.959146    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.335547   -0.010735   19.345819    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.652674   -0.023219   20.516732    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.906103    1.803305   21.128366    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.759508    1.848106   21.128984    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.824472    0.002499   20.528183    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.156494   -0.025625   21.731184    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.425127    1.835027   22.256751    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.295101    1.818491   22.188237    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.046597   -0.010461   21.647417    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.439224   -0.076588   22.788608    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.579804    1.729714   23.471611    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.698767    1.907403   23.521674    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.495317    0.046905   22.916446    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.260033    3.644188    9.938993    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.463729    5.504319   10.542907    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.222870    5.627679   10.671393    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.082617    3.821557    9.988717    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.367821    3.732804   11.270897    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.616574    5.561663   11.811595    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.803086    5.576916   11.728135    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.534086    3.715940   11.202484    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.903404    3.703154   12.330230    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.134836    5.548604   12.930675    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.306962    5.574432   12.941779    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.053177    3.747832   12.330773    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.375676    3.715967   13.499282    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.624540    5.561927   14.112528    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.455628    5.575586   14.124498    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.212340    3.718429   13.533781    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.860225    3.706127   14.691825    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.807072    5.564318   15.263381    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.952434    5.557441   15.262804    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.720747    3.710268   14.690086    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.043263    3.705966   15.853993    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.282824    5.552203   16.447268    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.436469    5.549886   16.443471    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.198540    3.707023   15.850289    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.529554    3.700004   17.010514    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.769020    5.546384   17.604119    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.613812    5.545099   17.607757    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.376227    3.702339   17.014524    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.005195    3.687739   18.194772    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.248250    5.546118   18.766268    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.091134    5.541821   18.768184    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.859637    3.694893   18.195273    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.187342    3.690265   19.345819    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.435860    5.536023   19.959145    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.599255    5.533851   19.924696    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.356221    3.676696   19.333650    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.676267    3.703498   20.528182    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.907714    5.549105   21.128984    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.757899    5.504306   21.128366    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.800878    3.677780   20.516731    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.194802    3.690538   21.647418    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.443307    5.519491   22.188238    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.276922    5.536027   22.256751    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.008290    3.675374   21.731183    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.347111    3.747906   22.916444    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.550562    5.608403   23.521674    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.728008    5.430714   23.471610    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.587430    3.624411   22.788608    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.504893    3.622824   24.839562    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.172454    6.619947   24.360835    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.758559    3.669775   24.914782    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.653096   -0.078176   24.839562    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.610352   -0.031225   24.914781    ( 0.0000,  0.0000,  0.0000)
 101 Cl    13.024248    2.918946   24.360834    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.637990    2.631723    9.098408    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.201049    1.881930    8.545377    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.306062    5.629607    8.620705    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.213804   -1.069277    9.098409    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.545731    1.928607    8.620705    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.650747    5.582930    8.545376    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:14:10 -7714.370459  -3.03
iter:   2 20:18:09 -7714.248062  -3.65  -2.80
iter:   3 20:22:07 -7714.241555c -4.64  -3.17
iter:   4 20:26:06 -7714.223307c -5.23  -3.19
iter:   5 20:30:06 -7714.220735c -4.78  -3.41
iter:   6 20:34:06 -7714.220106c -5.98  -3.79
iter:   7 20:38:06 -7714.220668c -5.22  -3.81
iter:   8 20:42:07 -7714.220413c -6.45  -4.09c
iter:   9 20:46:06 -7714.219837c -5.58  -4.20c
iter:  10 20:50:05 -7714.219901c -6.94  -4.34c
iter:  11 20:54:05 -7714.219859c -6.80  -4.28c
iter:  12 20:58:04 -7714.219809c -6.87  -4.47c
iter:  13 21:02:02 -7714.219815c -7.32  -4.64c
iter:  14 21:06:00 -7714.219809c -8.07c -4.80c

Converged after 14 iterations.

Dipole moment: (40.914730, 11.917278, -0.000187) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +793.381024
Potential:     -862.594942
External:        +0.000000
XC:            -7643.251750
Entropy (-ST):   -0.963720
Local:           -1.272282
--------------------------
Free energy:   -7714.701670
Extrapolated:  -7714.219809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.22640    0.98539
  0   569      0.30550    0.61144
  0   570      0.37608    0.35714
  0   571      0.40855    0.27158

  1   568     -0.13310    1.94500
  1   569      0.05329    1.69155
  1   570      0.09213    1.57619
  1   571      0.12785    1.44475


Fermi level: 0.22348

No gap

Forces in eV/Ang:
  0 Cu    0.00574   -0.00867   -0.01155
  1 Cu    0.01771   -0.00959   -0.04037
  2 Cu   -0.01145    0.00063   -0.01528
  3 Cu    0.00279   -0.00316   -0.01857
  4 Cu    0.00167   -0.00957   -0.02485
  5 Cu   -0.01703   -0.00584   -0.00719
  6 Cu   -0.00583   -0.00818   -0.00296
  7 Cu   -0.01229    0.00313   -0.00467
  8 Cu    0.00524   -0.00280   -0.00419
  9 Cu   -0.02205   -0.00809   -0.00296
 10 Cu   -0.00643   -0.00333   -0.00530
 11 Cu   -0.01507   -0.00846    0.00746
 12 Cu    0.00016   -0.01511   -0.01256
 13 Cu   -0.00530   -0.00825    0.00302
 14 Cu   -0.01387   -0.00772   -0.01638
 15 Cu   -0.00493    0.00887    0.00105
 16 Cu   -0.00706   -0.00202    0.00008
 17 Cu    0.00524    0.00005   -0.00023
 18 Cu   -0.01385   -0.00633   -0.00162
 19 Cu   -0.00374    0.00030   -0.00391
 20 Cu   -0.00337    0.00171    0.00218
 21 Cu    0.00191   -0.00232   -0.01777
 22 Cu   -0.00294    0.00468    0.00508
 23 Cu    0.00826   -0.00609   -0.00829
 24 Cu   -0.00338    0.00210    0.01975
 25 Cu    0.00311   -0.00164   -0.00050
 26 Cu   -0.00816    0.00571    0.00958
 27 Cu    0.00242   -0.00459   -0.00224
 28 Cu   -0.00534   -0.00031    0.00214
 29 Cu    0.00724    0.00225    0.00085
 30 Cu    0.00344   -0.00039    0.00552
 31 Cu    0.01345    0.00671    0.00277
 32 Cu    0.00511    0.00791   -0.00115
 33 Cu    0.00019    0.01488    0.01333
 34 Cu    0.00503   -0.00843    0.00046
 35 Cu    0.01364    0.00806    0.01727
 36 Cu    0.02242    0.00819    0.00405
 37 Cu   -0.00456    0.00296    0.00370
 38 Cu    0.01538    0.00802   -0.00781
 39 Cu    0.00699    0.00360    0.00687
 40 Cu    0.01591    0.00604    0.00579
 41 Cu   -0.00037    0.00931    0.02230
 42 Cu    0.01270   -0.00332    0.00310
 43 Cu    0.00541    0.00821    0.00245
 44 Cu   -0.01480    0.00953    0.03508
 45 Cu   -0.00669    0.00930    0.00845
 46 Cu   -0.00175    0.00225    0.01522
 47 Cu    0.01095   -0.00001    0.01393
 48 Cu    0.00279   -0.00316   -0.01857
 49 Cu   -0.01146    0.00063   -0.01529
 50 Cu    0.01771   -0.00959   -0.04037
 51 Cu    0.00574   -0.00867   -0.01155
 52 Cu   -0.01229    0.00313   -0.00467
 53 Cu   -0.00583   -0.00818   -0.00296
 54 Cu   -0.01702   -0.00584   -0.00720
 55 Cu    0.00167   -0.00957   -0.02484
 56 Cu   -0.01507   -0.00846    0.00746
 57 Cu   -0.00643   -0.00333   -0.00530
 58 Cu   -0.02205   -0.00809   -0.00296
 59 Cu    0.00524   -0.00280   -0.00419
 60 Cu   -0.00493    0.00887    0.00105
 61 Cu   -0.01387   -0.00772   -0.01637
 62 Cu   -0.00530   -0.00825    0.00302
 63 Cu    0.00016   -0.01511   -0.01257
 64 Cu   -0.00374    0.00030   -0.00390
 65 Cu   -0.01385   -0.00633   -0.00162
 66 Cu    0.00524    0.00005   -0.00024
 67 Cu   -0.00706   -0.00202    0.00008
 68 Cu    0.00826   -0.00609   -0.00829
 69 Cu   -0.00294    0.00468    0.00508
 70 Cu    0.00191   -0.00232   -0.01777
 71 Cu   -0.00337    0.00171    0.00219
 72 Cu    0.00242   -0.00459   -0.00224
 73 Cu   -0.00816    0.00571    0.00958
 74 Cu    0.00311   -0.00164   -0.00050
 75 Cu   -0.00338    0.00210    0.01974
 76 Cu    0.01344    0.00671    0.00277
 77 Cu    0.00344   -0.00039    0.00552
 78 Cu    0.00725    0.00225    0.00085
 79 Cu   -0.00534   -0.00031    0.00215
 80 Cu    0.01364    0.00806    0.01727
 81 Cu    0.00503   -0.00843    0.00046
 82 Cu    0.00019    0.01488    0.01333
 83 Cu    0.00511    0.00791   -0.00115
 84 Cu    0.00699    0.00361    0.00687
 85 Cu    0.01537    0.00802   -0.00781
 86 Cu   -0.00457    0.00296    0.00370
 87 Cu    0.02243    0.00820    0.00405
 88 Cu    0.00541    0.00821    0.00245
 89 Cu    0.01270   -0.00332    0.00309
 90 Cu   -0.00037    0.00931    0.02230
 91 Cu    0.01591    0.00605    0.00579
 92 Cu    0.01095   -0.00001    0.01394
 93 Cu   -0.00175    0.00225    0.01522
 94 Cu   -0.00669    0.00930    0.00845
 95 Cu   -0.01481    0.00953    0.03508
 96 Cl   -0.00559    0.01406    0.00914
 97 Cl    0.02758   -0.00210    0.00970
 98 Cl   -0.00764    0.00687   -0.02693
 99 Cl   -0.00559    0.01406    0.00914
100 Cl   -0.00764    0.00687   -0.02692
101 Cl    0.02758   -0.00210    0.00970
102 Cl   -0.02640    0.00255   -0.00876
103 Cl    0.00579   -0.00727    0.02812
104 Cl    0.00583   -0.01420   -0.00964
105 Cl   -0.02640    0.00255   -0.00877
106 Cl    0.00583   -0.01420   -0.00964
107 Cl    0.00579   -0.00727    0.02812

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                         Cl |  
 |    |        Cl                  |  
 |    |                Cl          |  
 |    |        Cl          Clu    Cu  
 |    Cl      Cu            Cu     |  
 |    | Cu             Cu       Cu |  
 |    |    Cu    Cu   Cu  Cu   Cu  |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |   Cu    Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 | Cu | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu   Cu  Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |     Cu       Cu   Cu      Cl  
 |    Cu     ClCu   Cu   Cl  Cu    |  
 |    |          Cl                |  
 |    | CCu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.230831    0.119551    9.984495    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.367444    1.921023   10.668223    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.312701    1.806060   10.542669    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.106764   -0.056017    9.935427    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.379244    0.010645   11.197719    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.652738    1.874599   11.723198    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.761336    1.858126   11.810332    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.514600    0.031936   11.266785    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.903368    0.044475   12.327061    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.154392    1.871113   12.942152    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.281157    1.845888   12.927248    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.047148   -0.001006   12.328845    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.361024    0.014203   13.529727    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.602526    1.871805   14.123384    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.475801    1.858979   14.108061    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.224886    0.014919   13.500245    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.867781    0.007140   14.688232    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.804587    1.855088   15.263236    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.953073    1.860723   15.264331    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.710858    0.003451   14.691632    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.050384    0.005258   15.850194    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.288937    1.848631   16.439770    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.429578    1.850960   16.447238    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.193215    0.003080   15.851011    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523577    0.001546   17.018575    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.761910    1.844886   17.607987    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.618964    1.847264   17.607333    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.382719   -0.000712   17.011170    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.007464   -0.004858   18.195142    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.240575    1.843002   18.770273    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.101133    1.846783   18.766619    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.859035   -0.010598   18.193948    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.209182   -0.021585   19.334994    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.450699    1.835941   19.928640    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.586760    1.835175   19.958188    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.336094   -0.008771   19.350383    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.657127   -0.020942   20.516286    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.907887    1.805649   21.131927    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.764242    1.851191   21.130340    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.826406    0.004296   20.531601    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.158571   -0.024239   21.735948    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.431875    1.839296   22.261301    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.296568    1.818363   22.192131    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.050067   -0.008033   21.648805    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.443181   -0.070940   22.791458    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.579565    1.730912   23.475577    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.704034    1.906344   23.525063    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.497982    0.044330   22.916659    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.254969    3.644983    9.935427    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.460906    5.507060   10.542669    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.219239    5.622024   10.668223    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.082627    3.820551    9.984495    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.366395    3.732936   11.266785    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.613131    5.559126   11.810332    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.800942    5.575599   11.723199    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.527448    3.711645   11.197718    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.898943    3.699994   12.328845    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.132952    5.546889   12.927248    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.302597    5.572113   12.942152    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.051573    3.745474   12.327060    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.373090    3.715918   13.500245    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.624006    5.559979   14.108060    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.454321    5.572805   14.123384    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.212819    3.715202   13.529727    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.859063    3.704450   14.691632    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.804868    5.561723   15.264331    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.952793    5.556088   15.263236    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.719577    3.708140   14.688232    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.045011    3.704080   15.851011    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.281374    5.551960   16.447238    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.437143    5.549631   16.439770    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.198590    3.706258   15.850195    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.530924    3.700288   17.011170    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.767169    5.548264   17.607333    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.613705    5.545886   17.607987    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.375372    3.702546   17.018576    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.007241    3.690402   18.193948    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.249338    5.547784   18.766619    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.092369    5.544001   18.770273    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.859258    3.696141   18.195141    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.187889    3.692229   19.350383    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.438556    5.536174   19.958187    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.598904    5.536942   19.928641    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.357387    3.679414   19.334994    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.678201    3.705295   20.531601    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.912447    5.552190   21.130340    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.759683    5.506650   21.131927    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.805332    3.680058   20.516286    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.198272    3.692967   21.648806    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.444774    5.519363   22.192131    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.283671    5.540296   22.261302    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.010366    3.676761   21.735947    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.349776    3.745331   22.916658    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.555828    5.607344   23.525063    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.727769    5.431912   23.475577    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.591386    3.630060   22.791458    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.500141    3.623351   24.843673    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.181782    6.632965   24.362274    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.765143    3.669520   24.916539    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.648344   -0.077649   24.843673    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.616937   -0.031480   24.916539    ( 0.0000,  0.0000,  0.0000)
 101 Cl    13.033577    2.931964   24.362274    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.628844    2.618845    9.097102    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.194391    1.882111    8.543522    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.310880    5.628999    8.616756    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.222950   -1.082155    9.097102    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.540913    1.927999    8.616756    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.657405    5.583111    8.543522    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:12:35 -7714.343263  -3.39
iter:   2 21:16:35 -7714.235634  -3.80  -2.85
iter:   3 21:20:34 -7714.227209c -5.26  -3.40
iter:   4 21:24:33 -7714.225031c -5.93  -3.50
iter:   5 21:28:33 -7714.224033c -5.20  -3.59
iter:   6 21:32:34 -7714.223759c -6.31  -3.98
iter:   7 21:36:37 -7714.223660c -6.44  -3.99
iter:   8 21:40:39 -7714.223668c -6.89  -4.14c
iter:   9 21:44:40 -7714.223713c -6.54  -4.26c
iter:  10 21:48:41 -7714.223685c -7.38  -4.45c
iter:  11 21:52:45 -7714.223666c -7.39  -4.49c
iter:  12 21:56:49 -7714.223642c -7.49c -4.59c

Converged after 12 iterations.

Dipole moment: (41.392955, 12.008939, -0.001092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +792.634878
Potential:     -862.054181
External:        +0.000000
XC:            -7643.044264
Entropy (-ST):   -0.964068
Local:           -1.278042
--------------------------
Free energy:   -7714.705676
Extrapolated:  -7714.223642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.22714    0.98717
  0   569      0.30708    0.60937
  0   570      0.37796    0.35485
  0   571      0.41077    0.26896

  1   568     -0.13264    1.94535
  1   569      0.05451    1.69124
  1   570      0.09259    1.57833
  1   571      0.12837    1.44706


Fermi level: 0.22458

No gap

Forces in eV/Ang:
  0 Cu    0.00035   -0.00986   -0.00476
  1 Cu    0.01823   -0.00169   -0.02776
  2 Cu   -0.00710   -0.00572   -0.01604
  3 Cu   -0.00340   -0.00829   -0.01426
  4 Cu    0.01275   -0.00185   -0.00576
  5 Cu   -0.01281   -0.00517   -0.00290
  6 Cu   -0.00984   -0.00400   -0.00446
  7 Cu   -0.00748   -0.00252   -0.00459
  8 Cu    0.00272   -0.00036   -0.00073
  9 Cu   -0.01488   -0.00515   -0.00861
 10 Cu   -0.00724   -0.00487   -0.00261
 11 Cu   -0.00615   -0.00040    0.00000
 12 Cu   -0.00889   -0.01051   -0.00394
 13 Cu   -0.00584   -0.00180    0.00326
 14 Cu   -0.01598   -0.00563   -0.00533
 15 Cu    0.00041    0.00079   -0.01510
 16 Cu   -0.00716    0.00346    0.00834
 17 Cu   -0.00050    0.00513   -0.00001
 18 Cu   -0.00742   -0.00005   -0.00579
 19 Cu   -0.00175    0.00008   -0.00544
 20 Cu   -0.00411    0.00596    0.00274
 21 Cu   -0.00211   -0.00127   -0.00328
 22 Cu    0.00797    0.00454    0.00628
 23 Cu   -0.00306   -0.00297    0.00371
 24 Cu    0.00106    0.00133    0.00667
 25 Cu    0.00398   -0.00579    0.00117
 26 Cu    0.00365    0.00254   -0.00071
 27 Cu   -0.00834   -0.00485   -0.00298
 28 Cu    0.00078   -0.00497    0.00315
 29 Cu    0.00662   -0.00366   -0.00592
 30 Cu    0.00168   -0.00010    0.00889
 31 Cu    0.00791    0.00018    0.00844
 32 Cu    0.00624    0.00192   -0.00073
 33 Cu    0.00887    0.01085    0.00607
 34 Cu   -0.00042   -0.00082    0.01607
 35 Cu    0.01560    0.00584    0.00744
 36 Cu    0.01511    0.00562    0.00981
 37 Cu   -0.00282    0.00056   -0.00061
 38 Cu    0.00471    0.00076   -0.00146
 39 Cu    0.00823    0.00428    0.00230
 40 Cu    0.01234    0.00470    0.00020
 41 Cu   -0.01161    0.00298    0.00450
 42 Cu    0.00801    0.00179    0.00207
 43 Cu    0.00925    0.00456    0.00256
 44 Cu   -0.01695    0.00201    0.02490
 45 Cu   -0.00035    0.00969    0.00166
 46 Cu    0.00361    0.00845    0.01083
 47 Cu    0.00867    0.00502    0.01411
 48 Cu   -0.00340   -0.00829   -0.01426
 49 Cu   -0.00710   -0.00572   -0.01604
 50 Cu    0.01823   -0.00169   -0.02776
 51 Cu    0.00034   -0.00986   -0.00476
 52 Cu   -0.00749   -0.00252   -0.00459
 53 Cu   -0.00984   -0.00400   -0.00446
 54 Cu   -0.01281   -0.00517   -0.00290
 55 Cu    0.01276   -0.00185   -0.00576
 56 Cu   -0.00615   -0.00040   -0.00000
 57 Cu   -0.00724   -0.00488   -0.00262
 58 Cu   -0.01488   -0.00515   -0.00861
 59 Cu    0.00272   -0.00036   -0.00072
 60 Cu    0.00041    0.00079   -0.01510
 61 Cu   -0.01598   -0.00563   -0.00533
 62 Cu   -0.00584   -0.00180    0.00326
 63 Cu   -0.00889   -0.01051   -0.00394
 64 Cu   -0.00175    0.00008   -0.00544
 65 Cu   -0.00742   -0.00005   -0.00579
 66 Cu   -0.00051    0.00513   -0.00001
 67 Cu   -0.00716    0.00346    0.00834
 68 Cu   -0.00306   -0.00297    0.00371
 69 Cu    0.00797    0.00454    0.00628
 70 Cu   -0.00211   -0.00127   -0.00327
 71 Cu   -0.00411    0.00596    0.00274
 72 Cu   -0.00834   -0.00485   -0.00298
 73 Cu    0.00365    0.00254   -0.00071
 74 Cu    0.00398   -0.00579    0.00117
 75 Cu    0.00106    0.00133    0.00666
 76 Cu    0.00791    0.00019    0.00844
 77 Cu    0.00169   -0.00011    0.00889
 78 Cu    0.00663   -0.00366   -0.00592
 79 Cu    0.00079   -0.00497    0.00315
 80 Cu    0.01560    0.00584    0.00743
 81 Cu   -0.00043   -0.00082    0.01607
 82 Cu    0.00887    0.01085    0.00607
 83 Cu    0.00624    0.00192   -0.00073
 84 Cu    0.00823    0.00428    0.00230
 85 Cu    0.00471    0.00076   -0.00145
 86 Cu   -0.00283    0.00056   -0.00061
 87 Cu    0.01511    0.00562    0.00981
 88 Cu    0.00925    0.00456    0.00256
 89 Cu    0.00801    0.00179    0.00207
 90 Cu   -0.01161    0.00297    0.00449
 91 Cu    0.01233    0.00470    0.00020
 92 Cu    0.00867    0.00501    0.01411
 93 Cu    0.00361    0.00846    0.01083
 94 Cu   -0.00035    0.00969    0.00166
 95 Cu   -0.01695    0.00201    0.02489
 96 Cl   -0.00189    0.01017    0.00813
 97 Cl    0.00963    0.00144    0.01585
 98 Cl   -0.01196    0.00907   -0.01231
 99 Cl   -0.00188    0.01017    0.00813
100 Cl   -0.01196    0.00906   -0.01231
101 Cl    0.00964    0.00144    0.01585
102 Cl   -0.00926   -0.00153   -0.02006
103 Cl    0.01153   -0.00941    0.00853
104 Cl    0.00183   -0.01040   -0.01078
105 Cl   -0.00927   -0.00153   -0.02006
106 Cl    0.00182   -0.01039   -0.01078
107 Cl    0.01153   -0.00941    0.00853

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .----------------------------.  
     /|                            |  
    / |                            |  
   /  |                            |  
  /   |                            |  
 *    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                         Cl |  
 |    |        Cl                  |  
 |    |                Cl          |  
 |    |        Cl          Clu    Cu  
 |    Cl      Cu            Cu     |  
 |    | Cu             Cu       Cu |  
 |    |    Cu    Cu   Cu  Cu   Cu  |  
 |    Cu   Cu    Cu       Cu   Cu  |  
 |   Cu    Cu  Cu   Cu    Cu       |  
 |   Cu    Cu Cu    Cu   Cu  Cu    |  
 |    |  Cu   Cu       Cu    Cu   Cu  
 | Cu | Cu    Cu       Cu    Cu    |  
 | Cu | Cu       Cu    Cu          |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |    Cu    Cu       Cu    Cu |  
 |    Cu   Cu  Cu   Cu    Cu       |  
 |    Cu   Cu  Cu   Cu       Cu    |  
 |    |  Cu   Cu       Cu    Cu    |  
 | Cu |  Cu   Cu  Cu   Cu    Cu    |  
 | Cu | Cu  Cu    Cu   Cu Cu Cu    |  
 |    |     Cu   Cu       Cu    Cu |  
 |    |     Cu       Cu   Cu      Cl  
 |    Cu     ClCu   Cu   Cl  Cu    |  
 |    |          Cl                |  
 |    | CCu              Cl        |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    |                            |  
 |    .----------------------------.  
 |   /                            /   
 |  /                            /    
 | /                            /     
 |/                            /      
 *----------------------------*       

Positions:
   0 Cu     3.235595    0.115010    9.981952    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.370433    1.917628   10.662075    ( 0.0000,  0.0000,  0.0000)
   2 Cu     7.309666    1.807047   10.538402    ( 0.0000,  0.0000,  0.0000)
   3 Cu     9.108507   -0.055116    9.931953    ( 0.0000,  0.0000,  0.0000)
   4 Cu    11.378847    0.009372   11.194619    ( 0.0000,  0.0000,  0.0000)
   5 Cu     9.650652    1.873374   11.720123    ( 0.0000,  0.0000,  0.0000)
   6 Cu     3.760509    1.856025   11.809017    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.515590    0.030644   11.263321    ( 0.0000,  0.0000,  0.0000)
   8 Cu     7.903991    0.042734   12.323139    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.150760    1.869203   12.940736    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.281534    1.844892   12.923754    ( 0.0000,  0.0000,  0.0000)
  11 Cu     2.044785   -0.002747   12.327757    ( 0.0000,  0.0000,  0.0000)
  12 Cu     4.361132    0.010392   13.526626    ( 0.0000,  0.0000,  0.0000)
  13 Cu     2.601941    1.870056   14.122913    ( 0.0000,  0.0000,  0.0000)
  14 Cu     8.474098    1.857057   14.104491    ( 0.0000,  0.0000,  0.0000)
  15 Cu    10.224252    0.015558   13.499309    ( 0.0000,  0.0000,  0.0000)
  16 Cu     0.866618    0.006190   14.687899    ( 0.0000,  0.0000,  0.0000)
  17 Cu    10.805335    1.854992   15.263711    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.950916    1.858760   15.264183    ( 0.0000,  0.0000,  0.0000)
  19 Cu     6.710159    0.002366   14.690824    ( 0.0000,  0.0000,  0.0000)
  20 Cu     9.050317    0.005693   15.850489    ( 0.0000,  0.0000,  0.0000)
  21 Cu     7.289020    1.848255   16.436813    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.429596    1.851441   16.448185    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.194231    0.001159   15.849366    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523217    0.001900   17.022386    ( 0.0000,  0.0000,  0.0000)
  25 Cu     3.761886    1.844501   17.608414    ( 0.0000,  0.0000,  0.0000)
  26 Cu     9.617897    1.849133   17.609678    ( 0.0000,  0.0000,  0.0000)
  27 Cu    11.382590   -0.001199   17.011279    ( 0.0000,  0.0000,  0.0000)
  28 Cu     2.006721   -0.004838   18.195398    ( 0.0000,  0.0000,  0.0000)
  29 Cu     0.241724    1.843984   18.771206    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.101755    1.847856   18.768083    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.861101   -0.008550   18.194661    ( 0.0000,  0.0000,  0.0000)
  32 Cu    10.209706   -0.019863   19.336011    ( 0.0000,  0.0000,  0.0000)
  33 Cu     8.450674    1.839694   19.931896    ( 0.0000,  0.0000,  0.0000)
  34 Cu     2.587473    1.834627   19.959207    ( 0.0000,  0.0000,  0.0000)
  35 Cu     4.337750   -0.006810   19.354358    ( 0.0000,  0.0000,  0.0000)
  36 Cu     6.660821   -0.019004   20.517743    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.907381    1.807396   21.135467    ( 0.0000,  0.0000,  0.0000)
  38 Cu    10.766675    1.852949   21.131103    ( 0.0000,  0.0000,  0.0000)
  39 Cu     0.826212    0.005279   20.534888    ( 0.0000,  0.0000,  0.0000)
  40 Cu     3.160551   -0.023036   21.738500    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.432441    1.840764   22.264126    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.295651    1.819544   22.195093    ( 0.0000,  0.0000,  0.0000)
  43 Cu     9.050827   -0.005942   21.649908    ( 0.0000,  0.0000,  0.0000)
  44 Cu    11.440538   -0.067453   22.797123    ( 0.0000,  0.0000,  0.0000)
  45 Cu     9.574693    1.735534   23.477405    ( 0.0000,  0.0000,  0.0000)
  46 Cu     3.702514    1.905314   23.527767    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.501138    0.043323   22.920622    ( 0.0000,  0.0000,  0.0000)
  48 Cu     3.256712    3.645884    9.931953    ( 0.0000,  0.0000,  0.0000)
  49 Cu     1.457872    5.508046   10.538401    ( 0.0000,  0.0000,  0.0000)
  50 Cu     7.222228    5.618628   10.662075    ( 0.0000,  0.0000,  0.0000)
  51 Cu     9.087390    3.816010    9.981952    ( 0.0000,  0.0000,  0.0000)
  52 Cu    11.367384    3.731644   11.263321    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.612303    5.557025   11.809017    ( 0.0000,  0.0000,  0.0000)
  54 Cu     3.798858    5.574374   11.720123    ( 0.0000,  0.0000,  0.0000)
  55 Cu     5.527053    3.710371   11.194619    ( 0.0000,  0.0000,  0.0000)
  56 Cu     7.896580    3.698253   12.327757    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.133329    5.545891   12.923754    ( 0.0000,  0.0000,  0.0000)
  58 Cu     0.298965    5.570202   12.940736    ( 0.0000,  0.0000,  0.0000)
  59 Cu     2.052196    3.743734   12.323138    ( 0.0000,  0.0000,  0.0000)
  60 Cu     4.372456    3.716557   13.499309    ( 0.0000,  0.0000,  0.0000)
  61 Cu     2.622303    5.558057   14.104492    ( 0.0000,  0.0000,  0.0000)
  62 Cu     8.453736    5.571056   14.122912    ( 0.0000,  0.0000,  0.0000)
  63 Cu    10.212926    3.711392   13.526626    ( 0.0000,  0.0000,  0.0000)
  64 Cu     0.858364    3.703366   14.690825    ( 0.0000,  0.0000,  0.0000)
  65 Cu    10.802712    5.559760   15.264183    ( 0.0000,  0.0000,  0.0000)
  66 Cu     4.953540    5.555992   15.263711    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.718413    3.707190   14.687899    ( 0.0000,  0.0000,  0.0000)
  68 Cu     9.046026    3.702160   15.849365    ( 0.0000,  0.0000,  0.0000)
  69 Cu     7.281391    5.552441   16.448185    ( 0.0000,  0.0000,  0.0000)
  70 Cu     1.437225    5.549255   16.436813    ( 0.0000,  0.0000,  0.0000)
  71 Cu     3.198522    3.706693   15.850490    ( 0.0000,  0.0000,  0.0000)
  72 Cu     5.530794    3.699801   17.011279    ( 0.0000,  0.0000,  0.0000)
  73 Cu     3.766101    5.550133   17.609679    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.613681    5.545501   17.608414    ( 0.0000,  0.0000,  0.0000)
  75 Cu    11.375012    3.702901   17.022386    ( 0.0000,  0.0000,  0.0000)
  76 Cu     2.009306    3.692450   18.194661    ( 0.0000,  0.0000,  0.0000)
  77 Cu     0.249961    5.548857   18.768082    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.093519    5.544983   18.771206    ( 0.0000,  0.0000,  0.0000)
  79 Cu     7.858516    3.696161   18.195398    ( 0.0000,  0.0000,  0.0000)
  80 Cu    10.189545    3.694191   19.354358    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.439269    5.535627   19.959207    ( 0.0000,  0.0000,  0.0000)
  82 Cu     2.598879    5.540694   19.931896    ( 0.0000,  0.0000,  0.0000)
  83 Cu     4.357910    3.681137   19.336012    ( 0.0000,  0.0000,  0.0000)
  84 Cu     6.678006    3.706280   20.534888    ( 0.0000,  0.0000,  0.0000)
  85 Cu     4.914880    5.553949   21.131103    ( 0.0000,  0.0000,  0.0000)
  86 Cu    10.759176    5.508396   21.135467    ( 0.0000,  0.0000,  0.0000)
  87 Cu     0.809027    3.681997   20.517743    ( 0.0000,  0.0000,  0.0000)
  88 Cu     3.199033    3.695059   21.649908    ( 0.0000,  0.0000,  0.0000)
  89 Cu     1.443856    5.520545   22.195093    ( 0.0000,  0.0000,  0.0000)
  90 Cu     7.284235    5.541764   22.264126    ( 0.0000,  0.0000,  0.0000)
  91 Cu     9.012345    3.677964   21.738499    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.352933    3.744324   22.920622    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.554308    5.606314   23.527768    ( 0.0000,  0.0000,  0.0000)
  94 Cu     3.722898    5.436535   23.477405    ( 0.0000,  0.0000,  0.0000)
  95 Cu     5.588743    3.633547   22.797123    ( 0.0000,  0.0000,  0.0000)
  96 Cl     9.499935    3.625641   24.849134    ( 0.0000,  0.0000,  0.0000)
  97 Cl     7.182698    6.625832   24.367315    ( 0.0000,  0.0000,  0.0000)
  98 Cl     4.755015    3.671880   24.917500    ( 0.0000,  0.0000,  0.0000)
  99 Cl     3.648139   -0.075360   24.849134    ( 0.0000,  0.0000,  0.0000)
 100 Cl    10.606810   -0.029119   24.917501    ( 0.0000,  0.0000,  0.0000)
 101 Cl    13.034494    2.924831   24.367315    ( 0.0000,  0.0000,  0.0000)
 102 Cl     5.628111    2.626027    9.091404    ( 0.0000,  0.0000,  0.0000)
 103 Cl     2.204407    1.879608    8.541563    ( 0.0000,  0.0000,  0.0000)
 104 Cl     3.311141    5.626616    8.610743    ( 0.0000,  0.0000,  0.0000)
 105 Cl    -0.223684   -1.074973    9.091403    ( 0.0000,  0.0000,  0.0000)
 106 Cl    -2.540652    1.925617    8.610744    ( 0.0000,  0.0000,  0.0000)
 107 Cl    -3.647389    5.580609    8.541564    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1672
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    no     0.000000    0.000000   33.459128   192     0.1743

  Lengths:  11.703590   7.402000  33.459128
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1725

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:03:24 -7714.356672  -3.47
iter:   2 22:07:26 -7714.245137  -3.77  -2.84
iter:   3 22:11:26 -7714.239521c -4.87  -3.31
iter:   4 22:15:26 -7714.227530c -5.62  -3.31
iter:   5 22:19:28 -7714.226748c -5.24  -3.64
iter:   6 22:23:29 -7714.226517c -6.32  -4.01c
iter:   7 22:27:30 -7714.226405c -6.42  -4.03c
iter:   8 22:31:30 -7714.226406c -6.93  -4.18c
iter:   9 22:35:29 -7714.226488c -6.74  -4.30c
iter:  10 22:39:28 -7714.226451c -7.13  -4.41c
iter:  11 22:43:27 -7714.226413c -7.76c -4.47c

Converged after 11 iterations.

Dipole moment: (41.400885, 11.629736, -0.001590) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4472718.769496)

Kinetic:       +791.867922
Potential:     -861.492874
External:        +0.000000
XC:            -7642.840105
Entropy (-ST):   -0.964627
Local:           -1.279044
--------------------------
Free energy:   -7714.708727
Extrapolated:  -7714.226413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   568      0.22689    0.98767
  0   569      0.30765    0.60633
  0   570      0.37701    0.35720
  0   571      0.41092    0.26824

  1   568     -0.13420    1.94609
  1   569      0.05429    1.69142
  1   570      0.09260    1.57778
  1   571      0.12870    1.44515


Fermi level: 0.22442

No gap

Forces in eV/Ang:
  0 Cu   -0.00628   -0.00719   -0.00119
  1 Cu    0.00516    0.00360   -0.00464
  2 Cu   -0.00295   -0.01119   -0.00956
  3 Cu   -0.00889   -0.00875   -0.00834
  4 Cu    0.00914    0.00301    0.00566
  5 Cu   -0.00656   -0.00357    0.00129
  6 Cu   -0.00887   -0.00352   -0.00345
  7 Cu   -0.00515   -0.00974    0.00042
  8 Cu   -0.00663    0.00227    0.00106
  9 Cu   -0.00367   -0.00328   -0.00883
 10 Cu   -0.00762   -0.00549   -0.00317
 11 Cu    0.00002    0.00099   -0.00415
 12 Cu   -0.01452   -0.00307   -0.00010
 13 Cu   -0.00456    0.00177   -0.00078
 14 Cu   -0.01177   -0.00175    0.00136
 15 Cu    0.00076   -0.00515   -0.01845
 16 Cu   -0.00613    0.00418    0.00411
 17 Cu   -0.00598    0.00436   -0.00612
 18 Cu   -0.00039    0.00291   -0.00991
 19 Cu   -0.00224   -0.00062   -0.00774
 20 Cu   -0.00299    0.00524   -0.00257
 21 Cu   -0.00567   -0.00081    0.00836
 22 Cu    0.01036    0.00156    0.00194
 23 Cu   -0.01049    0.00057    0.00596
 24 Cu    0.00549    0.00118   -0.00924
 25 Cu    0.00326   -0.00522    0.00254
 26 Cu    0.01103   -0.00088   -0.00664
 27 Cu   -0.01035   -0.00202   -0.00399
 28 Cu    0.00645   -0.00421    0.00518
 29 Cu    0.00554   -0.00422   -0.00367
 30 Cu    0.00246    0.00038    0.00848
 31 Cu    0.00112   -0.00283    0.01001
 32 Cu    0.00527   -0.00137    0.00183
 33 Cu    0.01447    0.00324    0.00211
 34 Cu   -0.00120    0.00516    0.02015
 35 Cu    0.01186    0.00161   -0.00021
 36 Cu    0.00374    0.00324    0.01169
 37 Cu    0.00621   -0.00179    0.00207
 38 Cu   -0.00080   -0.00084    0.00711
 39 Cu    0.00789    0.00541    0.00541
 40 Cu    0.00683    0.00354    0.00088
 41 Cu   -0.00879   -0.00349   -0.00538
 42 Cu    0.00472    0.00934    0.00261
 43 Cu    0.00894    0.00386    0.00574
 44 Cu   -0.00403   -0.00332    0.00259
 45 Cu    0.00635    0.00663   -0.00088
 46 Cu    0.00922    0.00869    0.00603
 47 Cu    0.00317    0.01117    0.00859
 48 Cu   -0.00889   -0.00875   -0.00834
 49 Cu   -0.00295   -0.01119   -0.00956
 50 Cu    0.00516    0.00360   -0.00463
 51 Cu   -0.00628   -0.00718   -0.00119
 52 Cu   -0.00515   -0.00974    0.00042
 53 Cu   -0.00886   -0.00351   -0.00345
 54 Cu   -0.00656   -0.00357    0.00129
 55 Cu    0.00914    0.00301    0.00567
 56 Cu    0.00003    0.00100   -0.00416
 57 Cu   -0.00762   -0.00549   -0.00317
 58 Cu   -0.00367   -0.00328   -0.00883
 59 Cu   -0.00663    0.00227    0.00106
 60 Cu    0.00076   -0.00515   -0.01845
 61 Cu   -0.01177   -0.00175    0.00135
 62 Cu   -0.00456    0.00177   -0.00078
 63 Cu   -0.01452   -0.00306   -0.00010
 64 Cu   -0.00224   -0.00062   -0.00774
 65 Cu   -0.00039    0.00291   -0.00991
 66 Cu   -0.00599    0.00436   -0.00612
 67 Cu   -0.00613    0.00418    0.00411
 68 Cu   -0.01049    0.00057    0.00597
 69 Cu    0.01036    0.00156    0.00194
 70 Cu   -0.00567   -0.00081    0.00836
 71 Cu   -0.00299    0.00524   -0.00257
 72 Cu   -0.01035   -0.00202   -0.00399
 73 Cu    0.01103   -0.00088   -0.00664
 74 Cu    0.00327   -0.00522    0.00254
 75 Cu    0.00549    0.00118   -0.00924
 76 Cu    0.00112   -0.00283    0.01001
 77 Cu    0.00246    0.00038    0.00848
 78 Cu    0.00554   -0.00422   -0.00367
 79 Cu    0.00645   -0.00421    0.00518
 80 Cu    0.01186    0.00161   -0.00021
 81 Cu   -0.00121    0.00516    0.02015
 82 Cu    0.01447    0.00323    0.00211
 83 Cu    0.00527   -0.00137    0.00183
 84 Cu    0.00789    0.00541    0.00540
 85 Cu   -0.00080   -0.00084    0.00711
 86 Cu    0.00622   -0.00179    0.00207
 87 Cu    0.00373    0.00324    0.01170
 88 Cu    0.00894    0.00385    0.00574
 89 Cu    0.00472    0.00934    0.00261
 90 Cu   -0.00878   -0.00349   -0.00538
 91 Cu    0.00684    0.00354    0.00088
 92 Cu    0.00317    0.01117    0.00859
 93 Cu    0.00922    0.00869    0.00603
 94 Cu    0.00635    0.00663   -0.00088
 95 Cu   -0.00403   -0.00331    0.00259
 96 Cl   -0.00461    0.00529    0.01023
 97 Cl   -0.00347    0.01236    0.01819
 98 Cl   -0.00710    0.01455    0.01077
 99 Cl   -0.00461    0.00529    0.01023
100 Cl   -0.00710    0.01455    0.01077
101 Cl   -0.00347    0.01236    0.01819
102 Cl    0.00446   -0.01180   -0.01979
103 Cl    0.00561   -0.01457   -0.01324
104 Cl    0.00534   -0.00513   -0.01536
105 Cl    0.00446   -0.01180   -0.01978
106 Cl    0.00533   -0.00513   -0.01537
107 Cl    0.00560   -0.01457   -0.01325

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   294.764   294.763   0.3% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                   2133.171  2133.171   2.3% ||
Hamiltonian:                               379.638     0.523   0.0% |
 Atomic:                                    12.711     2.038   0.0% |
  XC Correction:                            10.673    10.673   0.0% |
 Calculate atomic Hamiltonians:            158.149   158.149   0.2% |
 Communicate:                                7.845     7.845   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.231     0.231   0.0% |
 XC 3D grid:                               200.177    34.756   0.0% |
  VdW-DF integral:                         165.421     1.227   0.0% |
   Convolution:                             16.248    16.248   0.0% |
   FFT:                                      5.958     5.958   0.0% |
   gather:                                  47.733    47.733   0.1% |
   hmm1:                                     7.896     7.896   0.0% |
   hmm2:                                     7.776     7.776   0.0% |
   iFFT:                                     6.037     6.037   0.0% |
   potential:                               64.916     0.719   0.0% |
    collect:                                 7.675     7.675   0.0% |
    p1:                                     33.635    33.635   0.0% |
    p2:                                     12.352    12.352   0.0% |
    sum:                                    10.534    10.534   0.0% |
   splines:                                  7.629     7.629   0.0% |
LCAO initialization:                      1107.332     0.643   0.0% |
 LCAO eigensolver:                          30.932     0.003   0.0% |
  Blacs Orbital Layouts:                     5.799     0.000   0.0% |
   General diagonalize:                      5.761     5.761   0.0% |
   Redistribute coefs:                       0.022     0.022   0.0% |
   Send coefs to domains:                    0.015     0.015   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                24.279     0.002   0.0% |
   Scalapack redistribute:                   0.032     0.032   0.0% |
   blocked summation:                       24.245    24.245   0.0% |
  Potential matrix:                          0.502     0.502   0.0% |
  SparseAtomicCorrection:                    0.019     0.019   0.0% |
  Sum over cells:                            0.301     0.301   0.0% |
 LCAO to grid:                            1047.612  1047.612   1.1% |
 Set positions (LCAO WFS):                  28.145     0.024   0.0% |
  Basic WFS set positions:                   0.007     0.007   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    1.119     1.119   0.0% |
  Scalapack redistribute:                   21.371    21.371   0.0% |
  blocked summation:                         5.282     5.282   0.0% |
  mktci:                                     0.340     0.340   0.0% |
PWDescriptor:                                1.163     1.163   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                               87383.049   440.613   0.5% |
 Davidson:                               75473.324 24050.787  26.2% |---------|
  Apply H:                                4514.228  4426.509   4.8% |-|
   HMM T:                                   87.719    87.719   0.1% |
  Subspace diag:                         11205.537     0.076   0.0% |
   calc_h_matrix:                         6835.110  2390.464   2.6% ||
    Apply H:                              4444.646  4352.257   4.7% |-|
     HMM T:                                 92.390    92.390   0.1% |
   diagonalize:                            241.632   241.632   0.3% |
   rotate_psi:                            4128.719  4128.719   4.5% |-|
  calc. matrices:                        25309.246 16614.427  18.1% |------|
   Apply H:                               8694.819  8519.989   9.3% |---|
    HMM T:                                 174.829   174.829   0.2% |
  diagonalize:                            2170.383  2170.383   2.4% ||
  rotate_psi:                             8223.144  8223.144   8.9% |---|
 Density:                                 5052.376     0.022   0.0% |
  Atomic density matrices:                  13.360    13.360   0.0% |
  Mix:                                    2693.677  2693.677   2.9% ||
  Multipole moments:                         1.328     1.328   0.0% |
  Pseudo density:                         2343.988  2343.965   2.5% ||
   Symmetrize density:                       0.023     0.023   0.0% |
 Hamiltonian:                             5861.698     8.137   0.0% |
  Atomic:                                  218.578    47.532   0.1% |
   XC Correction:                          171.046   171.046   0.2% |
  Calculate atomic Hamiltonians:          2541.367  2541.367   2.8% ||
  Communicate:                             124.853   124.853   0.1% |
  Poisson:                                   3.632     3.632   0.0% |
  XC 3D grid:                             2965.131   447.632   0.5% |
   VdW-DF integral:                       2517.499    19.345   0.0% |
    Convolution:                           253.383   253.383   0.3% |
    FFT:                                    94.097    94.097   0.1% |
    gather:                                769.514   769.514   0.8% |
    hmm1:                                  125.853   125.853   0.1% |
    hmm2:                                  122.551   122.551   0.1% |
    iFFT:                                   93.564    93.564   0.1% |
    potential:                            1039.187    10.813   0.0% |
     collect:                              125.023   125.023   0.1% |
     p1:                                   534.949   534.949   0.6% |
     p2:                                   192.833   192.833   0.2% |
     sum:                                  175.570   175.570   0.2% |
    splines:                                 0.005     0.005   0.0% |
 Orthonormalize:                           555.039     0.009   0.0% |
  calc_s_matrix:                            70.023    70.023   0.1% |
  inverse-cholesky:                         25.594    25.594   0.0% |
  projections:                             339.200   339.200   0.4% |
  rotate_psi_s:                            120.214   120.214   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     626.309   626.309   0.7% |
-------------------------------------------------------------------
Total:                                             91925.455 100.0%

Memory usage: 2.55 GiB
Date: Wed Oct 19 22:45:07 2022
