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

User:   thorkong@node030.cluster
Date:   Tue Mar 14 00:25:25 2023
Arch:   x86_64
Pid:    6600
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: 40
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: -4422498.971913

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): 88905, 88994
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=5x1, 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: 60*42*196 grid
  Fine grid: 120*84*392 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 120*84*392 grid
  Using the BEEF-vdW Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 308.96 MiB
  Calculator: 1991.21 MiB
    Density: 51.07 MiB
      Arrays: 19.76 MiB
      Localized functions: 23.61 MiB
      Mixer: 7.69 MiB
    Hamiltonian: 13.50 MiB
      Arrays: 12.92 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.58 MiB
    Wavefunctions: 1926.65 MiB
      Arrays psit_nG: 912.54 MiB
      Eigensolver: 988.25 MiB
      Projections: 3.76 MiB
      Projectors: 2.72 MiB
      PW-descriptor: 19.38 MiB

Total number of cores used: 40
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 5
                      2 x 2 x 10 (xc only)

Number of atoms: 104
Number of atomic orbitals: 1544
Number of bands in calculation: 672
Number of valence electrons: 1112
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------------.  
     /|                         |  
    / |                         |  
   /  |                         |  
  /   |                         |  
 *    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |   Cl           Cl            |  
 |    |                         |  
 |    |                         |  
 |    |  Cl    Cu     Cl    Cu  |  
 |    |                         |  
 |  CuCu   CuCu  CuCu   CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |CuCuCuCu CuCuCuCuCuCu CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |Cu  CuCu   CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu   CuCu  Cu  |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |  CuCu CuCuCuCuCuCu CuCuCuCu  |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |  CuCu   CuCu  CuCu   CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |CuCuCuCu CuCuCuCuCuCu CuCu    |  
 |    |                         |  
 |    |Cl           Cl          |  
 |Cu  | Cu     Cu    Cu         |  
 |    |                         |  
 |    |    Cl           Cl      |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    .-------------------------.  
 |   /                         /   
 |  /                         /    
 | /                         /     
 |/                         /      
 *-------------------------*       

Positions:
   0 Cu     2.894078    0.000000   10.052672    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585526    1.850500   11.255893    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202528    1.850500   11.255893    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277075    0.000000   10.052672    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277046    0.000000   12.617554    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202500    1.850500   13.915219    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585498    1.850500   13.915219    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894049    0.000000   12.617554    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894023    0.000000   15.235840    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585481    1.850500   16.539378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202483    1.850500   16.539378    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277021    0.000000   15.235840    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277012    0.000000   17.854193    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202492    1.850500   19.157800    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585490    1.850500   19.157800    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894014    0.000000   17.854193    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894032    0.000000   20.478448    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585513    1.850500   21.776066    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202515    1.850500   21.776066    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277029    0.000000   20.478448    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277055    0.000000   23.137791    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202529    1.850500   24.340566    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585526    1.850500   24.340566    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894058    0.000000   23.137791    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894078    3.701000   10.052672    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585526    5.551500   11.255893    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202528    5.551500   11.255893    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277075    3.701000   10.052672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277046    3.701000   12.617555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202500    5.551500   13.915219    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585498    5.551500   13.915219    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894049    3.701000   12.617555    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894023    3.701000   15.235840    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585481    5.551500   16.539378    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202483    5.551500   16.539378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277021    3.701000   15.235840    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277012    3.701000   17.854193    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202492    5.551500   19.157800    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585490    5.551500   19.157800    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894014    3.701000   17.854193    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894032    3.701000   20.478448    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585513    5.551500   21.776066    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202515    5.551500   21.776066    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277029    3.701000   20.478448    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277055    3.701000   23.137791    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202529    5.551500   24.340566    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585526    5.551500   24.340566    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894058    3.701000   23.137791    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128082    0.000000   10.052672    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.819531    1.850500   11.255893    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.436533    1.850500   11.255893    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.511080    0.000000   10.052672    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.511051    0.000000   12.617555    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.436505    1.850500   13.915219    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819502    1.850500   13.915219    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.128053    0.000000   12.617555    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128028    0.000000   15.235840    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819486    1.850500   16.539378    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436488    1.850500   16.539378    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.511026    0.000000   15.235840    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511016    0.000000   17.854193    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436497    1.850500   19.157800    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819495    1.850500   19.157800    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128019    0.000000   17.854193    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128036    0.000000   20.478448    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819518    1.850500   21.776066    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436520    1.850500   21.776066    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511034    0.000000   20.478448    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511060    0.000000   23.137791    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.436533    1.850500   24.340566    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.819531    1.850500   24.340565    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128062    0.000000   23.137791    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.128082    3.701000   10.052672    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.819531    5.551500   11.255893    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.436533    5.551500   11.255893    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.511080    3.701000   10.052672    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511051    3.701000   12.617555    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436505    5.551500   13.915219    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819502    5.551500   13.915219    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.128053    3.701000   12.617555    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128028    3.701000   15.235840    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819486    5.551500   16.539378    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436488    5.551500   16.539378    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511026    3.701000   15.235840    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511016    3.701000   17.854193    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436497    5.551500   19.157800    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819495    5.551500   19.157800    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128019    3.701000   17.854193    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128036    3.701000   20.478448    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819518    5.551500   21.776066    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436520    5.551500   21.776066    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511034    3.701000   20.478448    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511060    3.701000   23.137791    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436533    5.551500   24.340566    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819531    5.551500   24.340565    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128062    3.701000   23.137791    ( 0.0000,  0.0000,  0.0000)
  96 Cl     2.894027    1.850500   26.340566    ( 0.0000,  0.0000,  0.0000)
  97 Cl     8.128032    1.850500   26.340566    ( 0.0000,  0.0000,  0.0000)
  98 Cl     5.511030    5.551500   26.340566    ( 0.0000,  0.0000,  0.0000)
  99 Cl     0.211030    5.551500   26.340566    ( 0.0000,  0.0000,  0.0000)
 100 Cl     4.011081    0.043521    8.351817    ( 0.0000,  0.0000,  0.0000)
 101 Cl     9.245086    0.043521    8.351816    ( 0.0000,  0.0000,  0.0000)
 102 Cl     6.628084    3.744521    8.351816    ( 0.0000,  0.0000,  0.0000)
 103 Cl     1.328084    3.744521    8.351816    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:  10.468009   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:39:23 -7989.460012
iter:   2 00:41:07 -9477.670735  +1.56  -0.85
iter:   3 00:42:47 -7885.988155  +1.54  -0.60
iter:   4 00:44:25 -10550.015011  +1.71  -1.02
iter:   5 00:46:04 -8742.532611  -0.16  -0.48
iter:   6 00:47:42 -7839.146683  +0.35  -0.68
iter:   7 00:49:20 -7686.835390  +0.47  -1.04
iter:   8 00:50:58 -7588.956631  -0.59  -1.29
iter:   9 00:52:34 -7587.870049  -1.68  -1.50
iter:  10 00:54:07 -7577.536541  -2.02  -1.48
iter:  11 00:55:41 -7580.005773  -1.67  -1.58
iter:  12 00:57:16 -7572.545806  -2.09  -1.65
iter:  13 00:58:58 -7569.379172  -2.49  -1.71
iter:  14 01:00:35 -7571.880963  -2.02  -1.75
iter:  15 01:02:19 -7573.042809  -1.88  -1.85
iter:  16 01:03:56 -7568.116849  -2.85  -1.96
iter:  17 01:05:33 -7567.181259  -2.61  -2.34
iter:  18 01:07:23 -7566.581415  -2.44  -2.32
iter:  19 01:09:04 -7566.404855  -3.85  -2.56
iter:  20 01:10:39 -7566.287972c -3.53  -2.72
iter:  21 01:12:15 -7566.279997c -3.68  -2.82
iter:  22 01:13:58 -7566.365077c -3.75  -2.89
iter:  23 01:15:35 -7566.282656c -4.71  -2.85
iter:  24 01:17:09 -7566.263439c -4.57  -3.05
iter:  25 01:18:45 -7566.263317c -4.18  -3.12
iter:  26 01:20:21 -7566.278244c -4.64  -3.25
iter:  27 01:21:56 -7566.267026c -4.61  -3.35
iter:  28 01:23:37 -7566.268798c -5.50  -3.57
iter:  29 01:25:13 -7566.268487c -5.53  -3.67
iter:  30 01:26:50 -7566.269248c -5.88  -3.77
iter:  31 01:28:28 -7566.268499c -5.54  -3.72
iter:  32 01:30:10 -7566.268072c -6.35  -3.91
iter:  33 01:31:57 -7566.268341c -6.37  -4.03c
iter:  34 01:33:41 -7566.268400c -6.58  -4.14c
iter:  35 01:35:17 -7566.268409c -7.31  -4.26c
iter:  36 01:37:02 -7566.268400c -6.51  -4.31c
iter:  37 01:38:38 -7566.268384c -7.98c -4.38c

Converged after 37 iterations.

Dipole moment: (-112.149386, -7.351223, -0.848522) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4422498.971913)

Kinetic:       +745.799909
Potential:     -821.329023
External:        +0.000000
XC:            -7489.001723
Entropy (-ST):   -0.944047
Local:           -1.265524
--------------------------
Free energy:   -7566.740407
Extrapolated:  -7566.268384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   554      0.51839    0.52622
  0   555      0.58159    0.31901
  0   556      0.62479    0.21940
  0   557      0.74561    0.07100

  1   554      0.15937    1.85653
  1   555      0.28016    1.58905
  1   556      0.38431    1.15422
  1   557      0.42820    0.93610


Fermi level: 0.41540

No gap

Forces in eV/Ang:
  0 Cu   -1.50256   -0.05203    1.77082
  1 Cu    0.00280   -0.24107    0.46453
  2 Cu   -0.00984    0.26370    0.46174
  3 Cu    0.33008   -0.00866    0.03776
  4 Cu    0.02499   -0.00775   -0.17317
  5 Cu    0.00183   -0.02415    0.07143
  6 Cu   -0.00117    0.02093    0.07442
  7 Cu   -0.03254    0.00204   -0.15373
  8 Cu   -0.03523    0.00132   -0.09176
  9 Cu   -0.00153    0.01540    0.06432
 10 Cu    0.00163   -0.01517    0.06374
 11 Cu    0.03609   -0.00177   -0.10166
 12 Cu    0.00197   -0.01128   -0.06684
 13 Cu    0.02923   -0.00153    0.10102
 14 Cu   -0.02844    0.00148    0.10081
 15 Cu   -0.00176    0.01154   -0.06648
 16 Cu   -0.00104    0.01589   -0.07822
 17 Cu   -0.01138    0.00593    0.19130
 18 Cu    0.01141   -0.00555    0.19120
 19 Cu    0.00102   -0.01623   -0.07614
 20 Cu   -0.00668    0.18275   -0.33562
 21 Cu   -0.11658   -0.00182    0.62238
 22 Cu    0.11726    0.00290    0.62325
 23 Cu    0.00429   -0.18828   -0.33850
 24 Cu    0.22292   -0.00570   -0.07068
 25 Cu   -0.00344    0.26079    0.46506
 26 Cu   -0.00327   -0.24438    0.46105
 27 Cu   -1.76212   -0.06622    2.31719
 28 Cu   -0.03446    0.00176   -0.15248
 29 Cu   -0.00108    0.02098    0.07338
 30 Cu    0.00160   -0.02409    0.07282
 31 Cu    0.02095   -0.00748   -0.17399
 32 Cu    0.03592   -0.00167   -0.10306
 33 Cu    0.00167   -0.01510    0.06424
 34 Cu   -0.00125    0.01554    0.06379
 35 Cu   -0.03509    0.00150   -0.09053
 36 Cu   -0.00209    0.01148   -0.06515
 37 Cu   -0.02721    0.00132    0.10087
 38 Cu    0.02781   -0.00155    0.10193
 39 Cu    0.00171   -0.01128   -0.06801
 40 Cu    0.00211   -0.01615   -0.07527
 41 Cu    0.00887   -0.00551    0.18915
 42 Cu   -0.00877    0.00599    0.18733
 43 Cu   -0.00226    0.01604   -0.07905
 44 Cu    0.00704   -0.18329   -0.33807
 45 Cu    0.11515    0.00291    0.62562
 46 Cu   -0.15131   -0.00208    0.64678
 47 Cu   -0.00963    0.18768   -0.33581
 48 Cu   -1.50071   -0.05172    1.76954
 49 Cu    0.00029   -0.24296    0.46620
 50 Cu   -0.01046    0.25820    0.47396
 51 Cu    0.33186   -0.00899    0.03935
 52 Cu    0.02441   -0.00757   -0.17493
 53 Cu    0.00202   -0.02471    0.07222
 54 Cu   -0.00132    0.02119    0.07450
 55 Cu   -0.03201    0.00193   -0.15328
 56 Cu   -0.03496    0.00150   -0.09199
 57 Cu   -0.00169    0.01541    0.06484
 58 Cu    0.00190   -0.01499    0.06379
 59 Cu    0.03573   -0.00177   -0.10105
 60 Cu    0.00216   -0.01115   -0.06651
 61 Cu    0.02791   -0.00174    0.10172
 62 Cu   -0.02805    0.00156    0.10229
 63 Cu   -0.00199    0.01150   -0.06518
 64 Cu   -0.00165    0.01611   -0.07983
 65 Cu   -0.01045    0.00603    0.18946
 66 Cu    0.01121   -0.00556    0.19103
 67 Cu    0.00228   -0.01636   -0.07619
 68 Cu   -0.00338    0.18449   -0.33802
 69 Cu   -0.12204   -0.00177    0.62908
 70 Cu    0.12272    0.00270    0.62817
 71 Cu    0.00575   -0.18476   -0.34212
 72 Cu    0.32112   -0.00907    0.04046
 73 Cu   -0.00639    0.26252    0.46643
 74 Cu   -0.00419   -0.23836    0.47372
 75 Cu   -1.50836   -0.05162    1.76831
 76 Cu   -0.03016    0.00195   -0.15074
 77 Cu   -0.00088    0.02150    0.07378
 78 Cu    0.00174   -0.02448    0.07284
 79 Cu    0.02711   -0.00769   -0.17703
 80 Cu    0.03607   -0.00189   -0.10197
 81 Cu    0.00186   -0.01503    0.06470
 82 Cu   -0.00190    0.01537    0.06366
 83 Cu   -0.03495    0.00134   -0.09095
 84 Cu   -0.00160    0.01145   -0.06522
 85 Cu   -0.02854    0.00162    0.10043
 86 Cu    0.02875   -0.00174    0.10265
 87 Cu    0.00233   -0.01119   -0.06666
 88 Cu    0.00147   -0.01644   -0.07687
 89 Cu    0.01288   -0.00548    0.19314
 90 Cu   -0.01358    0.00612    0.19119
 91 Cu   -0.00072    0.01603   -0.07930
 92 Cu    0.01021   -0.18527   -0.34114
 93 Cu    0.08076    0.00274    0.59207
 94 Cu   -0.12037   -0.00164    0.62802
 95 Cu   -0.00767    0.18418   -0.33929
 96 Cl   -0.00045    0.00045   -0.88676
 97 Cl   -0.00254    0.00054   -0.89432
 98 Cl   -0.00377    0.00047   -0.89190
 99 Cl    0.08464    0.00040   -0.87334
100 Cl    1.18242    0.04953   -2.44668
101 Cl    1.18274    0.04914   -2.44016
102 Cl    1.18336    0.04946   -2.44426
103 Cl    1.56899    0.06064   -2.88193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.802512   -0.003171   10.160586    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585697    1.835809   11.284202    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201928    1.866570   11.284032    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.297190   -0.000528   10.054973    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278569   -0.000472   12.607001    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202612    1.849028   13.919572    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585427    1.851776   13.919754    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892066    0.000124   12.608186    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.891876    0.000080   15.230248    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585388    1.851439   16.543298    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202582    1.849576   16.543262    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.279220   -0.000108   15.229645    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277132   -0.000688   17.850120    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204273    1.850406   19.163956    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583757    1.850590   19.163943    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893906    0.000703   17.850142    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893969    0.000968   20.473681    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584820    1.850861   21.787724    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203210    1.850162   21.787718    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277091   -0.000989   20.473808    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276648    0.011137   23.117338    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.195424    1.850389   24.378494    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.592672    1.850677   24.378547    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894319   -0.011474   23.117163    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.907663    3.700653   10.048365    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585317    5.567393   11.284234    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202329    5.536607   11.283989    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.169691    3.696964   10.193882    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.274946    3.701108   12.608263    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202434    5.552779   13.919691    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585596    5.550032   13.919657    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895326    3.700544   12.606952    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.896212    3.700898   15.229559    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585583    5.550580   16.543293    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202407    5.552447   16.543265    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.274883    3.701091   15.230323    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276884    3.701699   17.850223    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200834    5.551580   19.163947    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587185    5.551406   19.164012    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894118    3.700313   17.850049    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894161    3.700016   20.473861    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.586054    5.551164   21.787593    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.201981    5.551865   21.787482    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276891    3.701977   20.473631    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277484    3.689831   23.117189    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.209547    5.551677   24.378691    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.576305    5.551374   24.379981    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893471    3.712437   23.117327    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.036629   -0.003152   10.160508    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.819549    1.835694   11.284304    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.435896    1.866235   11.284776    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.531304   -0.000548   10.055070    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.512539   -0.000461   12.606894    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.436628    1.848994   13.919620    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819422    1.851791   13.919759    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.126102    0.000118   12.608214    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.125897    0.000092   15.230234    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819383    1.851439   16.543330    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436604    1.849587   16.543265    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.513204   -0.000108   15.229682    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511147   -0.000679   17.850140    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.438198    1.850394   19.163999    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.817786    1.850595   19.164034    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.127898    0.000701   17.850221    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.127935    0.000982   20.473583    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.818881    1.850868   21.787612    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.437203    1.850161   21.787707    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511173   -0.000997   20.473805    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.510854    0.011243   23.117192    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.429096    1.850392   24.378902    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.827009    1.850665   24.378846    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128413   -0.011260   23.116942    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.147651    3.700447   10.055138    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.819141    5.567498   11.284317    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.436278    5.536974   11.284762    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.419160    3.697854   10.160433    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.509213    3.701119   12.608369    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436451    5.552811   13.919715    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819608    5.550008   13.919658    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.129705    3.700532   12.606767    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.130226    3.700885   15.229626    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819599    5.550584   16.543321    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436372    5.552436   16.543257    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.508896    3.701082   15.230298    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.510919    3.701698   17.850219    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.434758    5.551599   19.163920    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.821247    5.551394   19.164055    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128161    3.700318   17.850131    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128125    3.699998   20.473764    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.820303    5.551166   21.787836    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.435692    5.551873   21.787717    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.510990    3.701977   20.473616    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511682    3.689710   23.117002    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.441455    5.551667   24.376647    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.812196    5.551400   24.378836    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.127595    3.712224   23.117114    ( 0.0000,  0.0000,  0.0000)
  96 Cl     2.894000    1.850528   26.286526    ( 0.0000,  0.0000,  0.0000)
  97 Cl     8.127877    1.850533   26.286066    ( 0.0000,  0.0000,  0.0000)
  98 Cl     5.510800    5.551529   26.286213    ( 0.0000,  0.0000,  0.0000)
  99 Cl     0.216188    5.551525   26.287344    ( 0.0000,  0.0000,  0.0000)
 100 Cl     4.083138    0.046539    8.202716    ( 0.0000,  0.0000,  0.0000)
 101 Cl     9.317162    0.046515    8.203113    ( 0.0000,  0.0000,  0.0000)
 102 Cl     6.700198    3.747535    8.202863    ( 0.0000,  0.0000,  0.0000)
 103 Cl     1.423698    3.748216    8.176191    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:  10.468009   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:41:11 -7613.100293  -0.81
iter:   2 01:42:43 -7891.273414  -0.27  -1.61
iter:   3 01:44:16 -7599.174222  -0.75  -1.05
iter:   4 01:45:46 -7578.169485  -1.69  -1.66
iter:   5 01:47:17 -7573.615192  -2.42  -2.05
iter:   6 01:48:50 -7571.111196  -3.21  -2.11
iter:   7 01:50:21 -7568.476345  -2.35  -2.17
iter:   8 01:51:52 -7568.349764  -2.86  -2.31
iter:   9 01:53:23 -7568.495564c -2.49  -2.39
iter:  10 01:54:53 -7567.867549  -2.72  -2.52
iter:  11 01:56:24 -7567.663782  -3.43  -2.59
iter:  12 01:57:55 -7567.536629c -4.26  -2.77
iter:  13 01:59:25 -7567.515624c -3.99  -2.96
iter:  14 02:00:56 -7567.500491c -4.90  -3.13
iter:  15 02:02:27 -7567.495211c -4.96  -3.33
iter:  16 02:03:59 -7567.494868c -4.94  -3.42
iter:  17 02:05:33 -7567.495313c -5.37  -3.56
iter:  18 02:07:07 -7567.496043c -5.09  -3.56
iter:  19 02:08:42 -7567.490449c -5.60  -3.45
iter:  20 02:10:14 -7567.490653c -5.59  -3.90
iter:  21 02:11:46 -7567.490449c -6.74  -3.94
iter:  22 02:13:16 -7567.490361c -6.32  -4.08c
iter:  23 02:14:48 -7567.490332c -6.01  -4.15c
iter:  24 02:16:23 -7567.490345c -6.91  -4.29c
iter:  25 02:17:54 -7567.490254c -6.73  -4.22c
iter:  26 02:19:24 -7567.490187c -7.17  -4.27c
iter:  27 02:20:55 -7567.490241c -6.77  -4.49c
iter:  28 02:22:26 -7567.490221c -7.23  -4.47c
iter:  29 02:23:58 -7567.490215c -7.71c -4.73c

Converged after 29 iterations.

Dipole moment: (-109.452338, -7.555322, 0.103153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4422498.971913)

Kinetic:       +723.728776
Potential:     -803.844719
External:        +0.000000
XC:            -7485.803875
Entropy (-ST):   -0.936568
Local:           -1.102113
--------------------------
Free energy:   -7567.958499
Extrapolated:  -7567.490215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   554      0.40962    0.53102
  0   555      0.47689    0.31150
  0   556      0.51894    0.21612
  0   557      0.63594    0.07248

  1   554      0.05221    1.85603
  1   555      0.17750    1.57291
  1   556      0.27342    1.17056
  1   557      0.31891    0.94487


Fermi level: 0.30787

No gap

Forces in eV/Ang:
  0 Cu    0.57055    0.02075   -0.92337
  1 Cu   -0.07333    0.07890    0.34521
  2 Cu   -0.10504   -0.08155    0.34352
  3 Cu   -0.46169    0.00633   -0.50904
  4 Cu   -0.02998   -0.00379   -0.08012
  5 Cu    0.00239   -0.02543    0.07199
  6 Cu   -0.00083    0.02188    0.07588
  7 Cu    0.03999    0.00397    0.20805
  8 Cu   -0.01751    0.00166   -0.06583
  9 Cu   -0.00358    0.01316    0.04322
 10 Cu    0.00347   -0.01274    0.04194
 11 Cu    0.01928   -0.00235   -0.07434
 12 Cu    0.00264   -0.01273   -0.04341
 13 Cu    0.01815   -0.00116    0.06978
 14 Cu   -0.01790    0.00105    0.07030
 15 Cu   -0.00236    0.01287   -0.04258
 16 Cu   -0.00259    0.01732   -0.05169
 17 Cu    0.01032    0.00285    0.16452
 18 Cu   -0.01022   -0.00273    0.16490
 19 Cu    0.00287   -0.01751   -0.05019
 20 Cu   -0.00043    0.15597   -0.21163
 21 Cu    0.08367   -0.00086    0.22239
 22 Cu   -0.08321    0.00193    0.22246
 23 Cu   -0.00003   -0.15817   -0.20929
 24 Cu   -0.52651    0.00825   -0.57061
 25 Cu   -0.09073   -0.08990    0.34507
 26 Cu   -0.08915    0.07249    0.34269
 27 Cu    0.72978    0.02946   -1.20437
 28 Cu    0.04802    0.00433    0.32273
 29 Cu   -0.00122    0.02247    0.07294
 30 Cu    0.00265   -0.02492    0.07512
 31 Cu   -0.03199   -0.00370   -0.09816
 32 Cu    0.01916   -0.00224   -0.07602
 33 Cu    0.00297   -0.01294    0.04338
 34 Cu   -0.00309    0.01301    0.04231
 35 Cu   -0.01739    0.00171   -0.06538
 36 Cu   -0.00217    0.01289   -0.04223
 37 Cu   -0.01839    0.00101    0.06917
 38 Cu    0.01869   -0.00113    0.07093
 39 Cu    0.00224   -0.01260   -0.04364
 40 Cu    0.00259   -0.01733   -0.05030
 41 Cu   -0.01159   -0.00274    0.16623
 42 Cu    0.01116    0.00278    0.16334
 43 Cu   -0.00233    0.01747   -0.05187
 44 Cu    0.00346   -0.15615   -0.21384
 45 Cu   -0.08930    0.00174    0.22172
 46 Cu    0.03405   -0.00110    0.28377
 47 Cu   -0.00389    0.15805   -0.20714
 48 Cu    0.57079    0.02104   -0.92361
 49 Cu   -0.08385    0.08199    0.35058
 50 Cu   -0.13352   -0.15370    0.37981
 51 Cu   -0.46266    0.00650   -0.50722
 52 Cu   -0.03167   -0.00375   -0.08190
 53 Cu    0.00200   -0.02696    0.07548
 54 Cu   -0.00100    0.02305    0.07470
 55 Cu    0.03769    0.00395    0.20819
 56 Cu   -0.01749    0.00179   -0.06541
 57 Cu   -0.00341    0.01304    0.04285
 58 Cu    0.00315   -0.01287    0.04235
 59 Cu    0.01912   -0.00237   -0.07396
 60 Cu    0.00258   -0.01270   -0.04303
 61 Cu    0.01864   -0.00123    0.06986
 62 Cu   -0.01820    0.00114    0.06956
 63 Cu   -0.00235    0.01279   -0.04313
 64 Cu   -0.00234    0.01765   -0.05228
 65 Cu    0.00988    0.00288    0.16416
 66 Cu   -0.00962   -0.00273    0.16441
 67 Cu    0.00277   -0.01748   -0.04988
 68 Cu   -0.00265    0.15504   -0.21108
 69 Cu    0.08576   -0.00090    0.22158
 70 Cu   -0.08471    0.00190    0.22121
 71 Cu   -0.00089   -0.15126   -0.21908
 72 Cu   -0.49702    0.00654   -0.51819
 73 Cu   -0.09943   -0.09132    0.35163
 74 Cu   -0.11455    0.13967    0.37556
 75 Cu    0.55271    0.02102   -0.92131
 76 Cu    0.03878    0.00391    0.20574
 77 Cu   -0.00170    0.02383    0.07633
 78 Cu    0.00283   -0.02615    0.07377
 79 Cu   -0.03191   -0.00367   -0.08010
 80 Cu    0.01928   -0.00241   -0.07489
 81 Cu    0.00337   -0.01274    0.04261
 82 Cu   -0.00359    0.01307    0.04236
 83 Cu   -0.01710    0.00159   -0.06385
 84 Cu   -0.00220    0.01291   -0.04277
 85 Cu   -0.01822    0.00114    0.06902
 86 Cu    0.01876   -0.00131    0.07023
 87 Cu    0.00257   -0.01260   -0.04364
 88 Cu    0.00305   -0.01764   -0.05038
 89 Cu   -0.00896   -0.00283    0.16561
 90 Cu    0.00909    0.00287    0.16121
 91 Cu   -0.00260    0.01746   -0.05161
 92 Cu    0.00121   -0.15531   -0.21341
 93 Cu   -0.13250    0.00183    0.15337
 94 Cu    0.07708   -0.00092    0.22148
 95 Cu   -0.00473    0.15106   -0.21669
 96 Cl   -0.00103    0.00027   -0.32015
 97 Cl   -0.00173    0.00038   -0.32005
 98 Cl   -0.00200    0.00044   -0.31938
 99 Cl    0.12432    0.00031   -0.31110
100 Cl    0.06535   -0.01566    0.52977
101 Cl    0.06042   -0.01593    0.53189
102 Cl    0.06104   -0.01582    0.52877
103 Cl    0.08891   -0.02054    0.75817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.825860   -0.002279   10.112057    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.579603    1.838498   11.320656    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.192974    1.864028   11.320300    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.263898   -0.000139   10.012966    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276465   -0.000916   12.597478    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202841    1.846507   13.926761    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585339    1.853948   13.927317    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894886    0.000490   12.623107    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.889837    0.000241   15.223245    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585064    1.852791   16.547962    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202899    1.848262   16.547810    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.281421   -0.000334   15.221768    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277386   -0.001937   17.845399    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206268    1.850285   19.171441    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.581796    1.850702   19.171468    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893680    0.001969   17.845496    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893735    0.002677   20.468082    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585499    1.851197   21.804608    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202540    1.849843   21.804632    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277348   -0.002719   20.468368    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276504    0.027167   23.094164    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.200534    1.850287   24.407231    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.587611    1.850885   24.407304    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894387   -0.027777   23.094137    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.867202    3.701251    9.999440    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.577664    5.564104   11.320685    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.194811    5.538705   11.320176    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.202152    3.698354   10.130706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278407    3.701498   12.632806    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202315    5.555001   13.926991    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585844    5.547554   13.927130    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892987    3.700113   12.595905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.898400    3.700683   15.221519    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585859    5.549251   16.547969    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202127    5.553789   16.547845    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.272856    3.701259   15.223377    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276669    3.702965   17.845628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.198851    5.551687   19.171378    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.589201    5.551286   19.171607    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894334    3.699074   17.845289    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894412    3.698302   20.468426    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585227    5.550845   21.804585    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202773    5.552195   21.804202    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276659    3.703701   20.468003    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277888    3.673777   23.093790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203941    5.551870   24.407424    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.576697    5.551248   24.414253    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.892989    3.728721   23.094524    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.060027   -0.002230   10.111938    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.812533    1.838610   11.321235    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.424546    1.857563   11.324281    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.497960   -0.000150   10.013240    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.510284   -0.000898   12.597194    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.436829    1.846335   13.927114    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819317    1.854066   13.927224    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.128738    0.000480   12.623154    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.123864    0.000266   15.223262    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819070    1.852781   16.547971    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436899    1.848265   16.547848    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.515385   -0.000335   15.221847    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511399   -0.001924   17.845456    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.440213    1.850263   19.171502    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.815806    1.850716   19.171521    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.127669    0.001959   17.845550    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.127713    0.002722   20.467908    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819539    1.851207   21.804436    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436580    1.849842   21.804578    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511443   -0.002727   20.468390    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.510577    0.027223   23.094025    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.434292    1.850288   24.407680    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.821911    1.850868   24.407578    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128431   -0.026927   23.093038    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.111256    3.700847   10.012408    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.810713    5.564118   11.321340    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.426618    5.544795   11.323906    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.440920    3.698776   10.112036    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511970    3.701478   12.623145    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436295    5.555155   13.927306    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819873    5.547421   13.927019    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.127474    3.700099   12.597183    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.132426    3.700652   15.221698    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819912    5.549273   16.547940    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436041    5.553781   16.547839    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.506896    3.701237   15.223474    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.510709    3.702965   17.845578    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.432768    5.551720   19.171332    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.823285    5.551256   19.171604    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128414    3.699081   17.845393    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128405    3.698254   20.468296    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819762    5.550840   21.804842    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436233    5.552213   21.804323    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.510761    3.703699   20.468006    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511950    3.673694   23.093588    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.431674    5.551865   24.399112    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.816692    5.551297   24.407589    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.127074    3.727865   23.093456    ( 0.0000,  0.0000,  0.0000)
  96 Cl     2.893907    1.850557   26.245307    ( 0.0000,  0.0000,  0.0000)
  97 Cl     8.127692    1.850573   26.244732    ( 0.0000,  0.0000,  0.0000)
  98 Cl     5.510572    5.551573   26.244975    ( 0.0000,  0.0000,  0.0000)
  99 Cl     0.227973    5.551557   26.247101    ( 0.0000,  0.0000,  0.0000)
 100 Cl     4.107828    0.046033    8.207304    ( 0.0000,  0.0000,  0.0000)
 101 Cl     9.341445    0.045980    8.207984    ( 0.0000,  0.0000,  0.0000)
 102 Cl     6.724543    3.747014    8.207406    ( 0.0000,  0.0000,  0.0000)
 103 Cl     1.456645    3.747483    8.192828    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:  10.468009   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:26:21 -7578.006167  -1.82
iter:   2 02:27:53 -7655.215343  -1.42  -1.91
iter:   3 02:29:23 -7571.301672  -1.72  -1.38
iter:   4 02:30:53 -7569.449361  -2.61  -2.18
iter:   5 02:32:26 -7568.384774  -3.63  -2.36
iter:   6 02:33:57 -7568.184789  -3.21  -2.61
iter:   7 02:35:28 -7568.170963c -3.58  -2.69
iter:   8 02:37:02 -7568.136283c -3.59  -2.77
iter:   9 02:38:34 -7568.010738c -4.81  -2.76
iter:  10 02:40:04 -7567.985831c -4.30  -3.05
iter:  11 02:41:34 -7567.983527c -4.90  -3.35
iter:  12 02:43:04 -7567.988156c -5.09  -3.45
iter:  13 02:44:36 -7567.980310c -4.97  -3.34
iter:  14 02:46:06 -7567.979894c -6.34  -3.75
iter:  15 02:47:36 -7567.979315c -5.37  -3.79
iter:  16 02:49:07 -7567.979217c -6.23  -3.98
iter:  17 02:50:40 -7567.978949c -6.34  -4.11c
iter:  18 02:52:10 -7567.979060c -6.97  -4.34c
iter:  19 02:53:42 -7567.979041c -6.96  -4.23c
iter:  20 02:55:10 -7567.978972c -7.06  -4.30c
iter:  21 02:56:38 -7567.978983c -7.85c -4.53c

Converged after 21 iterations.

Dipole moment: (-110.351831, -7.553680, 0.099334) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4422498.971913)

Kinetic:       +728.398964
Potential:     -807.853293
External:        +0.000000
XC:            -7487.001112
Entropy (-ST):   -0.930619
Local:           -1.058233
--------------------------
Free energy:   -7568.444293
Extrapolated:  -7567.978983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   554      0.52528    0.53904
  0   555      0.58720    0.33145
  0   556      0.63309    0.22308
  0   557      0.74729    0.07706

  1   554      0.16988    1.85608
  1   555      0.29084    1.58740
  1   556      0.38690    1.19099
  1   557      0.43707    0.94260


Fermi level: 0.42558

No gap

Forces in eV/Ang:
  0 Cu    0.16656    0.00860   -0.38771
  1 Cu   -0.05885   -0.06009    0.13127
  2 Cu   -0.05696    0.07502    0.11885
  3 Cu   -0.03864   -0.00115   -0.06104
  4 Cu   -0.00059   -0.00111   -0.05626
  5 Cu    0.00434   -0.00817    0.07729
  6 Cu    0.00387    0.00290    0.08185
  7 Cu   -0.00878   -0.00071    0.00883
  8 Cu   -0.00920    0.00150    0.01286
  9 Cu   -0.00356    0.01026    0.01946
 10 Cu    0.00414   -0.01025    0.01850
 11 Cu    0.01071   -0.00265   -0.02569
 12 Cu    0.00425   -0.01060   -0.01182
 13 Cu    0.00958   -0.00174    0.03790
 14 Cu   -0.00923    0.00180    0.03844
 15 Cu   -0.00351    0.01070   -0.00982
 16 Cu   -0.00177    0.01190   -0.01957
 17 Cu    0.04208    0.00094    0.07461
 18 Cu   -0.04207   -0.00108    0.07543
 19 Cu    0.00257   -0.01207   -0.01979
 20 Cu    0.00232    0.07111   -0.06998
 21 Cu    0.19883   -0.00111   -0.12645
 22 Cu   -0.19935    0.00206   -0.12663
 23 Cu   -0.00541   -0.07744   -0.06556
 24 Cu   -0.04158   -0.00087   -0.07375
 25 Cu   -0.05845    0.06357    0.13065
 26 Cu   -0.05700   -0.07174    0.12023
 27 Cu    0.19837    0.01054   -0.46642
 28 Cu   -0.01732   -0.00095   -0.02019
 29 Cu   -0.00062    0.00680    0.07738
 30 Cu    0.00893   -0.00418    0.08181
 31 Cu   -0.00683   -0.00076   -0.07757
 32 Cu    0.01070   -0.00262   -0.02865
 33 Cu    0.00471   -0.01035    0.01958
 34 Cu   -0.00412    0.01016    0.01882
 35 Cu   -0.00968    0.00156    0.02802
 36 Cu   -0.00362    0.01077   -0.00982
 37 Cu   -0.01000    0.00176    0.03720
 38 Cu    0.01049   -0.00177    0.03866
 39 Cu    0.00414   -0.01054   -0.01215
 40 Cu    0.00212   -0.01189   -0.01915
 41 Cu   -0.04123   -0.00108    0.08485
 42 Cu    0.04078    0.00089    0.07452
 43 Cu   -0.00141    0.01209   -0.02010
 44 Cu    0.00086   -0.07094   -0.07140
 45 Cu   -0.21031    0.00197   -0.12767
 46 Cu    0.16314   -0.00128   -0.07414
 47 Cu   -0.00397    0.07765   -0.06431
 48 Cu    0.15823    0.00853   -0.38945
 49 Cu   -0.05672   -0.06300    0.12663
 50 Cu   -0.04061    0.08593    0.12621
 51 Cu   -0.04139   -0.00120   -0.06037
 52 Cu   -0.00921   -0.00083   -0.06199
 53 Cu    0.00150   -0.01373    0.08641
 54 Cu   -0.00036    0.00820    0.07938
 55 Cu   -0.01895   -0.00107    0.01838
 56 Cu   -0.01006    0.00156    0.01294
 57 Cu   -0.00402    0.01029    0.01925
 58 Cu    0.00439   -0.01037    0.01905
 59 Cu    0.01038   -0.00267   -0.02664
 60 Cu    0.00364   -0.01063   -0.01178
 61 Cu    0.01026   -0.00185    0.03783
 62 Cu   -0.01006    0.00187    0.03755
 63 Cu   -0.00397    0.01080   -0.01040
 64 Cu   -0.00192    0.01250   -0.02141
 65 Cu    0.03991    0.00090    0.07358
 66 Cu   -0.04014   -0.00105    0.07445
 67 Cu    0.00197   -0.01214   -0.01967
 68 Cu   -0.00134    0.07047   -0.06964
 69 Cu    0.20203   -0.00120   -0.12908
 70 Cu   -0.20244    0.00211   -0.13013
 71 Cu   -0.00626   -0.06192   -0.07761
 72 Cu   -0.02897   -0.00172   -0.04636
 73 Cu   -0.05598    0.06591    0.12565
 74 Cu   -0.04185   -0.08167    0.12763
 75 Cu    0.14685    0.00889   -0.38796
 76 Cu   -0.00930   -0.00049    0.00903
 77 Cu   -0.00366    0.01240    0.08616
 78 Cu    0.00472   -0.00961    0.07934
 79 Cu   -0.00226   -0.00083   -0.06563
 80 Cu    0.01044   -0.00272   -0.02714
 81 Cu    0.00426   -0.01038    0.01901
 82 Cu   -0.00388    0.01026    0.01903
 83 Cu   -0.00952    0.00153    0.01257
 84 Cu   -0.00412    0.01079   -0.00963
 85 Cu   -0.00934    0.00187    0.03748
 86 Cu    0.00964   -0.00187    0.03828
 87 Cu    0.00394   -0.01064   -0.01244
 88 Cu    0.00213   -0.01249   -0.02081
 89 Cu   -0.04121   -0.00109    0.07461
 90 Cu    0.04119    0.00092    0.06279
 91 Cu   -0.00199    0.01215   -0.02027
 92 Cu   -0.00274   -0.07032   -0.07097
 93 Cu   -0.21888    0.00200   -0.16096
 94 Cu    0.18975   -0.00120   -0.12932
 95 Cu   -0.00484    0.06215   -0.07626
 96 Cl   -0.00021    0.00028    0.20422
 97 Cl   -0.00068    0.00034    0.20804
 98 Cl   -0.00360    0.00043    0.20707
 99 Cl    0.10730    0.00029    0.18833
100 Cl   -0.01046   -0.00759    0.08171
101 Cl   -0.01112   -0.00773    0.08059
102 Cl   -0.01911   -0.00764    0.07661
103 Cl    0.00817   -0.01065    0.20263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.838835   -0.001469   10.070667    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.571640    1.829722   11.344292    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.184827    1.874822   11.342359    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.257539   -0.000295   10.000822    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276320   -0.001158   12.588231    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203418    1.845039   13.937640    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585798    1.854702   13.938823    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893902    0.000459   12.624868    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.888222    0.000454   15.223395    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584575    1.854322   16.551349    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203459    1.846739   16.551061    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.283248   -0.000700   15.216983    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277954   -0.003469   17.842932    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207883    1.850045   19.177687    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.580233    1.850947   19.177783    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893208    0.003517   17.843288    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893482    0.004455   20.464477    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.590703    1.851392   21.817099    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.197338    1.849634   21.817228    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277703   -0.004523   20.464769    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276729    0.039068   23.080526    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.224910    1.850126   24.399192    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.563181    1.851184   24.399250    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893755   -0.040530   23.081044    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.858914    3.701173    9.984179    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.569528    5.573376   11.344248    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.186871    5.528399   11.342392    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.218332    3.699364   10.081643    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276429    3.701438   12.632100    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202217    5.556244   13.937906    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586987    5.546585   13.938611    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892016    3.699918   12.583841    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.900222    3.700323   15.216339    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586484    5.547714   16.551372    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201576    5.555307   16.551139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.271184    3.701481   15.225417    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276182    3.704521   17.843435    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.197199    5.551925   19.177529    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.590923    5.551042   19.177966    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894883    3.697551   17.842769    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894717    3.696523   20.464913    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580094    5.550636   21.818341    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207847    5.552384   21.816636    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276443    3.705506   20.464324    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.278090    3.661891   23.079933    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.178079    5.552156   24.399255    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.595876    5.551061   24.413490    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.892376    3.741494   23.081630    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.071992   -0.001424   10.070318    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.804710    1.829489   11.344364    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.418141    1.868959   11.347709    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.491266   -0.000314   10.001210    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.509052   -0.001103   12.587206    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.437052    1.844159   13.939161    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819251    1.855488   13.938414    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.126480    0.000403   12.626102    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.122145    0.000489   15.223424    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.818525    1.854314   16.551333    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.437488    1.846727   16.551171    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.517166   -0.000703   15.216952    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511893   -0.003459   17.843002    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.441906    1.850007   19.177746    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.814141    1.850972   19.177731    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.127138    0.003519   17.843276    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.127438    0.004579   20.464057    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.824478    1.851399   21.816781    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.431622    1.849637   21.817047    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511732   -0.004540   20.464809    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.510356    0.039051   23.080415    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.459036    1.850116   24.399365    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.797132    1.851171   24.399123    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.127699   -0.037664   23.078329    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.105671    3.700618   10.002014    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.802772    5.573681   11.344361    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.420298    5.533963   11.347467    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.451235    3.699627   10.070612    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.510932    3.701472   12.624935    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.435818    5.557107   13.939343    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.820499    5.545765   13.938181    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.127122    3.699894   12.586744    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.134220    3.700276   15.216726    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.820488    5.547735   16.551269    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.435509    5.555311   16.551158    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.505247    3.701454   15.223614    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.510164    3.704524   17.843403    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.431187    5.551977   19.177513    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.824909    5.550997   19.177915    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128947    3.697546   17.842850    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128710    3.696395   20.464562    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.814692    5.550630   21.817360    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.441296    5.552407   21.815320    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.510484    3.705510   20.464306    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511712    3.661875   23.079763    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.404032    5.552154   24.385872    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.839849    5.551126   24.399235    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.126363    3.738624   23.078961    ( 0.0000,  0.0000,  0.0000)
  96 Cl     2.893867    1.850599   26.259704    ( 0.0000,  0.0000,  0.0000)
  97 Cl     8.127568    1.850624   26.259536    ( 0.0000,  0.0000,  0.0000)
  98 Cl     5.510074    5.551635   26.259686    ( 0.0000,  0.0000,  0.0000)
  99 Cl     0.243185    5.551600   26.259738    ( 0.0000,  0.0000,  0.0000)
 100 Cl     4.117509    0.045376    8.201136    ( 0.0000,  0.0000,  0.0000)
 101 Cl     9.350999    0.045300    8.201754    ( 0.0000,  0.0000,  0.0000)
 102 Cl     6.733121    3.746349    8.200618    ( 0.0000,  0.0000,  0.0000)
 103 Cl     1.472239    3.746498    8.200015    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:  10.468009   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:59:07 -7572.599320  -2.19
iter:   2 03:00:38 -7593.478340  -1.87  -2.06
iter:   3 03:02:09 -7568.628827  -2.27  -1.65
iter:   4 03:03:36 -7568.171067  -3.85  -2.56
iter:   5 03:05:28 -7568.169378c -3.61  -2.87
iter:   6 03:07:06 -7568.193731c -4.32  -2.87
iter:   7 03:08:41 -7568.096558c -4.09  -2.88
iter:   8 03:10:29 -7568.081335c -4.71  -3.27
iter:   9 03:12:03 -7568.081379c -4.92  -3.35
iter:  10 03:13:32 -7568.081817c -5.07  -3.40
iter:  11 03:14:59 -7568.079311c -5.39  -3.43
iter:  12 03:16:26 -7568.077702c -5.74  -3.61
iter:  13 03:17:52 -7568.077203c -5.82  -3.71
iter:  14 03:19:18 -7568.077769c -5.91  -3.88
iter:  15 03:20:45 -7568.077120c -6.40  -3.78
iter:  16 03:22:12 -7568.077322c -6.94  -3.88
iter:  17 03:23:45 -7568.076829c -5.97  -3.86
iter:  18 03:25:23 -7568.076773c -7.15  -4.46c
iter:  19 03:26:53 -7568.076754c -7.26  -4.55c
iter:  20 03:28:21 -7568.076774c -7.52c -4.62c

Converged after 20 iterations.

Dipole moment: (-110.983523, -7.466848, -0.083337) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4422498.971913)

Kinetic:       +727.211988
Potential:     -806.897536
External:        +0.000000
XC:            -7486.804097
Entropy (-ST):   -0.926730
Local:           -1.123763
--------------------------
Free energy:   -7568.540139
Extrapolated:  -7568.076774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   554      0.52165    0.54444
  0   555      0.58225    0.33896
  0   556      0.62973    0.22527
  0   557      0.74050    0.08048

  1   554      0.16799    1.85559
  1   555      0.28914    1.58556
  1   556      0.38093    1.20881
  1   557      0.43324    0.95042


Fermi level: 0.42332

No gap

Forces in eV/Ang:
  0 Cu   -0.00545    0.00390   -0.06846
  1 Cu   -0.02449   -0.05181   -0.00398
  2 Cu   -0.01846    0.05391   -0.01204
  3 Cu    0.05746   -0.00252    0.08260
  4 Cu   -0.04231    0.00103    0.01652
  5 Cu    0.00304   -0.00362    0.04053
  6 Cu   -0.00006    0.00661    0.04379
  7 Cu    0.00547    0.00039   -0.05036
  8 Cu    0.00031    0.00156    0.03770
  9 Cu   -0.00164    0.00496    0.01802
 10 Cu    0.00288   -0.00615    0.01618
 11 Cu    0.00309   -0.00254    0.01218
 12 Cu    0.00418   -0.00622    0.00658
 13 Cu    0.00311   -0.00241    0.01158
 14 Cu   -0.00311    0.00252    0.01143
 15 Cu   -0.00366    0.00627    0.01450
 16 Cu   -0.00091   -0.00271    0.00426
 17 Cu    0.03424    0.00031   -0.02741
 18 Cu   -0.03482   -0.00047   -0.02581
 19 Cu    0.00226    0.00210    0.00205
 20 Cu    0.00028   -0.03836   -0.00854
 21 Cu   -0.10354   -0.00102    0.07004
 22 Cu    0.10259    0.00170    0.07068
 23 Cu   -0.00789    0.02996   -0.00160
 24 Cu    0.12362   -0.00426    0.14053
 25 Cu   -0.01971    0.05496   -0.00433
 26 Cu   -0.02262   -0.05102   -0.01074
 27 Cu   -0.03399    0.00344   -0.06069
 28 Cu   -0.00124    0.00029   -0.06873
 29 Cu    0.00104    0.00256    0.04055
 30 Cu    0.00202   -0.00775    0.04393
 31 Cu   -0.04208    0.00105    0.00995
 32 Cu    0.00251   -0.00251    0.00658
 33 Cu    0.00425   -0.00542    0.01811
 34 Cu   -0.00306    0.00566    0.01613
 35 Cu   -0.00062    0.00160    0.03649
 36 Cu   -0.00323    0.00629    0.01706
 37 Cu   -0.00389    0.00249    0.01101
 38 Cu    0.00410   -0.00246    0.01274
 39 Cu    0.00380   -0.00625    0.00634
 40 Cu    0.00054    0.00267    0.00377
 41 Cu   -0.03241   -0.00041   -0.01209
 42 Cu    0.03166    0.00029   -0.02731
 43 Cu    0.00071   -0.00209    0.00258
 44 Cu   -0.00248    0.03870   -0.00887
 45 Cu    0.08885    0.00168    0.07331
 46 Cu   -0.07099   -0.00119    0.03465
 47 Cu   -0.00516   -0.02958   -0.00137
 48 Cu   -0.00657    0.00399   -0.06622
 49 Cu   -0.02231   -0.04989   -0.00787
 50 Cu   -0.00828    0.06456   -0.01229
 51 Cu    0.05827   -0.00268    0.08092
 52 Cu   -0.04453    0.00090    0.01301
 53 Cu    0.00356   -0.00420    0.04614
 54 Cu   -0.00079    0.00468    0.04297
 55 Cu    0.00085    0.00046   -0.04864
 56 Cu   -0.00300    0.00154    0.03968
 57 Cu   -0.00262    0.00592    0.01649
 58 Cu    0.00299   -0.00744    0.01890
 59 Cu    0.00225   -0.00250    0.00793
 60 Cu    0.00353   -0.00625    0.00624
 61 Cu    0.00427   -0.00243    0.01087
 62 Cu   -0.00372    0.00248    0.01080
 63 Cu   -0.00339    0.00630    0.01374
 64 Cu   -0.00087   -0.00118    0.00038
 65 Cu    0.02965    0.00029   -0.03067
 66 Cu   -0.03073   -0.00045   -0.02906
 67 Cu    0.00054    0.00194    0.00209
 68 Cu   -0.00279   -0.03852   -0.00787
 69 Cu   -0.10373   -0.00113    0.07200
 70 Cu    0.10228    0.00179    0.07234
 71 Cu   -0.00660    0.04561   -0.01360
 72 Cu    0.05760   -0.00270    0.07835
 73 Cu   -0.01798    0.05229   -0.00892
 74 Cu   -0.01342   -0.06115   -0.01081
 75 Cu   -0.00649    0.00428   -0.08154
 76 Cu    0.00353    0.00040   -0.04683
 77 Cu    0.00154    0.00301    0.04596
 78 Cu    0.00113   -0.00576    0.04311
 79 Cu   -0.04214    0.00090    0.01901
 80 Cu    0.00227   -0.00254    0.00830
 81 Cu    0.00323   -0.00643    0.01657
 82 Cu   -0.00286    0.00698    0.01876
 83 Cu   -0.00146    0.00158    0.03576
 84 Cu   -0.00396    0.00630    0.01415
 85 Cu   -0.00298    0.00250    0.00922
 86 Cu    0.00356   -0.00242    0.01148
 87 Cu    0.00404   -0.00625    0.00586
 88 Cu    0.00064    0.00116   -0.00015
 89 Cu   -0.03292   -0.00047   -0.02863
 90 Cu    0.03204    0.00034   -0.04144
 91 Cu   -0.00088   -0.00198    0.00270
 92 Cu   -0.00542    0.03893   -0.00810
 93 Cu    0.12148    0.00164    0.09912
 94 Cu   -0.11456   -0.00114    0.06898
 95 Cu   -0.00398   -0.04518   -0.01339
 96 Cl   -0.00071    0.00029   -0.13873
 97 Cl   -0.00016    0.00034   -0.14275
 98 Cl   -0.00641    0.00036   -0.14106
 99 Cl    0.01871    0.00031   -0.13395
100 Cl    0.01520   -0.00328   -0.13466
101 Cl    0.01683   -0.00338   -0.13416
102 Cl    0.01103   -0.00368   -0.11771
103 Cl    0.01851   -0.00267   -0.17775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.842135   -0.000924   10.055606    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.568080    1.823823   11.347438    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.181792    1.881224   11.344515    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.261282   -0.000540   10.006176    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.272430   -0.001097   12.588356    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203788    1.844488   13.943063    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585871    1.855408   13.944644    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894274    0.000487   12.620784    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.888015    0.000629   15.226923    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584346    1.855012   16.553487    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203812    1.845941   16.553009    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.283798   -0.000989   15.217384    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278427   -0.004278   17.843180    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208407    1.849788   19.179683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.579718    1.851215   19.179777    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.892799    0.004334   17.844298    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893358    0.004492   20.464336    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594687    1.851447   21.816521    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.193301    1.849562   21.816812    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277966   -0.004619   20.464427    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276798    0.037406   23.077797    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.219716    1.850008   24.403592    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.568279    1.851386   24.403705    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892930   -0.039766   23.079038    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.868436    3.700781    9.994369    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.566376    5.579622   11.347349    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.183489    5.522319   11.344691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.219869    3.699917   10.065404    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276029    3.701454   12.625954    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202296    5.556664   13.943336    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587360    5.545742   13.944441    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888013    3.699988   12.582900    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.900719    3.700038   15.216168    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586972    5.546980   16.553520    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201208    5.556060   16.553090    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.270884    3.701662   15.229149    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275810    3.705341   17.844678    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.196596    5.552189   19.179458    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.591555    5.550781   19.180085    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895317    3.696740   17.842989    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894815    3.696483   20.464741    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.576290    5.550570   21.819364    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.211574    5.552437   21.816061    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276474    3.705603   20.464020    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277891    3.663587   23.077140    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.181694    5.552354   24.403926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.592796    5.550923   24.415876    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.891816    3.740769   23.079676    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.075019   -0.000872   10.055423    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.801372    1.823709   11.347072    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.416315    1.876423   11.350062    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.495025   -0.000574   10.006429    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.504780   -0.001048   12.586891    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.437410    1.843438   13.945287    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819170    1.856131   13.944107    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.126219    0.000430   12.622371    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.121621    0.000664   15.227135    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.818198    1.855092   16.553327    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.437856    1.845810   16.553379    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.517633   -0.000989   15.216950    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.512294   -0.004271   17.843221    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.442550    1.849746   19.179677    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.813553    1.851238   19.179650    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.126744    0.004339   17.844204    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.127315    0.004767   20.463525    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.828000    1.851451   21.815884    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.427997    1.849567   21.816315    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511828   -0.004652   20.464474    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.510069    0.037361   23.077753    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.453892    1.849987   24.403890    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.802138    1.851382   24.403655    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.126972   -0.035149   23.074968    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.109561    3.700346   10.007270    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.799811    5.579730   11.346955    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.418017    5.526880   11.349977    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.454000    3.700213   10.054362    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511116    3.701506   12.621172    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.435879    5.557686   13.945450    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.820704    5.544989   13.943884    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.123211    3.699948   12.586900    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.134689    3.699984   15.216744    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.820875    5.546910   16.553265    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.435163    5.556184   16.553353    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.504874    3.701632   15.226964    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.509716    3.705344   17.844384    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.430680    5.552245   19.179285    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.825475    5.550736   19.179911    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.129400    3.696733   17.843019    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128818    3.696205   20.463999    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.810848    5.550558   21.816673    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.445060    5.552465   21.813220    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.510358    3.705618   20.464009    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511170    3.663604   23.077048    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.410339    5.552349   24.392064    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.833455    5.550995   24.403480    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.125891    3.736152   23.075652    ( 0.0000,  0.0000,  0.0000)
  96 Cl     2.893795    1.850632   26.250396    ( 0.0000,  0.0000,  0.0000)
  97 Cl     8.127535    1.850662   26.249939    ( 0.0000,  0.0000,  0.0000)
  98 Cl     5.509413    5.551678   26.250224    ( 0.0000,  0.0000,  0.0000)
  99 Cl     0.247345    5.551635   26.250557    ( 0.0000,  0.0000,  0.0000)
 100 Cl     4.119288    0.044916    8.190501    ( 0.0000,  0.0000,  0.0000)
 101 Cl     9.352904    0.044827    8.191149    ( 0.0000,  0.0000,  0.0000)
 102 Cl     6.734337    3.745851    8.191414    ( 0.0000,  0.0000,  0.0000)
 103 Cl     1.474908    3.746026    8.188181    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:  10.468009   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:30:47 -7569.883714  -2.96
iter:   2 03:32:21 -7579.138185  -2.28  -2.25
iter:   3 03:34:05 -7568.268737  -2.62  -1.87
iter:   4 03:35:54 -7568.150358  -4.32  -2.78
iter:   5 03:37:24 -7568.104735c -4.71  -3.05
iter:   6 03:38:57 -7568.104568c -5.00  -3.42
iter:   7 03:40:24 -7568.100098c -5.20  -3.45
iter:   8 03:41:53 -7568.100522c -6.02  -3.71
iter:   9 03:43:23 -7568.099498c -5.75  -3.69
iter:  10 03:45:00 -7568.099241c -6.59  -3.92
iter:  11 03:46:43 -7568.099153c -6.84  -4.02c
iter:  12 03:48:22 -7568.099067c -6.51  -4.13c
iter:  13 03:49:58 -7568.099271c -6.81  -4.38c
iter:  14 03:51:37 -7568.099044c -7.17  -4.17c
iter:  15 03:53:07 -7568.099087c -7.28  -4.44c
iter:  16 03:54:57 -7568.099056c -8.03c -4.31c

Converged after 16 iterations.

Dipole moment: (-111.085376, -7.408381, -0.012413) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4422498.971913)

Kinetic:       +727.723242
Potential:     -807.438233
External:        +0.000000
XC:            -7486.822171
Entropy (-ST):   -0.926170
Local:           -1.098810
--------------------------
Free energy:   -7568.562141
Extrapolated:  -7568.099056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   554      0.52955    0.54614
  0   555      0.58979    0.34116
  0   556      0.63768    0.22601
  0   557      0.74821    0.08095

  1   554      0.17643    1.85542
  1   555      0.29701    1.58702
  1   556      0.38986    1.20588
  1   557      0.44063    0.95508


Fermi level: 0.43164

No gap

Forces in eV/Ang:
  0 Cu   -0.01656    0.00281   -0.00817
  1 Cu   -0.00585   -0.01969   -0.03202
  2 Cu   -0.00141    0.01466   -0.03062
  3 Cu   -0.00141   -0.00090    0.01609
  4 Cu   -0.03958    0.00030    0.03881
  5 Cu   -0.00103    0.00224    0.00476
  6 Cu   -0.00263    0.00206    0.00562
  7 Cu   -0.00009    0.00159   -0.03776
  8 Cu    0.00156    0.00144    0.01960
  9 Cu   -0.00141    0.00242    0.01500
 10 Cu    0.00290   -0.00250    0.01380
 11 Cu    0.00214   -0.00216    0.02303
 12 Cu    0.00230   -0.00307    0.01099
 13 Cu    0.00121   -0.00180    0.00015
 14 Cu   -0.00080    0.00173    0.00013
 15 Cu   -0.00167    0.00290    0.01815
 16 Cu   -0.00053   -0.00826    0.00705
 17 Cu   -0.00735    0.00040   -0.01460
 18 Cu    0.00558   -0.00041   -0.01364
 19 Cu    0.00189    0.00721    0.00290
 20 Cu   -0.00469   -0.00138    0.00698
 21 Cu   -0.01597   -0.00120   -0.02583
 22 Cu    0.01339    0.00162   -0.02545
 23 Cu   -0.00101    0.00426    0.00869
 24 Cu    0.00797   -0.00126    0.02429
 25 Cu   -0.00327    0.02122   -0.03212
 26 Cu   -0.00388   -0.01309   -0.03032
 27 Cu   -0.01542    0.00280   -0.01498
 28 Cu    0.00143    0.00158   -0.03990
 29 Cu   -0.00185   -0.00247    0.00491
 30 Cu   -0.00185   -0.00235    0.00569
 31 Cu   -0.03982    0.00019    0.04641
 32 Cu    0.00152   -0.00214    0.01911
 33 Cu    0.00279   -0.00291    0.01526
 34 Cu   -0.00132    0.00199    0.01352
 35 Cu    0.00080    0.00143    0.01529
 36 Cu   -0.00190    0.00299    0.01882
 37 Cu   -0.00095    0.00182   -0.00043
 38 Cu    0.00135   -0.00171    0.00246
 39 Cu    0.00234   -0.00302    0.01011
 40 Cu    0.00020    0.00826    0.00528
 41 Cu    0.00649   -0.00035   -0.01573
 42 Cu   -0.00853    0.00044   -0.01659
 43 Cu    0.00113   -0.00717    0.00494
 44 Cu   -0.00561    0.00162    0.00750
 45 Cu    0.01206    0.00159   -0.01997
 46 Cu    0.00143   -0.00127   -0.04543
 47 Cu   -0.00011   -0.00399    0.00818
 48 Cu   -0.01229    0.00297   -0.00585
 49 Cu   -0.00542   -0.01785   -0.03030
 50 Cu   -0.00161    0.02046   -0.03280
 51 Cu   -0.00251   -0.00089    0.01426
 52 Cu   -0.03939    0.00015    0.03712
 53 Cu    0.00147    0.00301    0.00681
 54 Cu   -0.00231   -0.00171    0.00711
 55 Cu    0.00202    0.00168   -0.03880
 56 Cu   -0.00084    0.00140    0.02213
 57 Cu   -0.00199    0.00257    0.01471
 58 Cu    0.00221   -0.00280    0.01647
 59 Cu    0.00093   -0.00211    0.02018
 60 Cu    0.00253   -0.00311    0.00949
 61 Cu    0.00141   -0.00193   -0.00085
 62 Cu   -0.00125    0.00181   -0.00173
 63 Cu   -0.00228    0.00309    0.01755
 64 Cu   -0.00043   -0.00643    0.00195
 65 Cu   -0.01186    0.00038   -0.01872
 66 Cu    0.00999   -0.00040   -0.01768
 67 Cu    0.00001    0.00726    0.00261
 68 Cu   -0.00333   -0.00146    0.00715
 69 Cu   -0.01425   -0.00122   -0.02589
 70 Cu    0.01192    0.00160   -0.02535
 71 Cu   -0.00048   -0.00102    0.00695
 72 Cu   -0.00293   -0.00097    0.01533
 73 Cu   -0.00309    0.01934   -0.03056
 74 Cu   -0.00419   -0.01874   -0.03236
 75 Cu   -0.01246    0.00282   -0.00902
 76 Cu   -0.00130    0.00143   -0.03767
 77 Cu    0.00070   -0.00334    0.00685
 78 Cu   -0.00152    0.00145    0.00710
 79 Cu   -0.03945    0.00007    0.04285
 80 Cu    0.00162   -0.00213    0.02253
 81 Cu    0.00225   -0.00309    0.01501
 82 Cu   -0.00208    0.00232    0.01611
 83 Cu   -0.00016    0.00143    0.02056
 84 Cu   -0.00150    0.00298    0.01703
 85 Cu   -0.00118    0.00196   -0.00293
 86 Cu    0.00141   -0.00179   -0.00107
 87 Cu    0.00197   -0.00320    0.00934
 88 Cu    0.00033    0.00643    0.00016
 89 Cu    0.00921   -0.00035   -0.01608
 90 Cu   -0.01088    0.00045   -0.01575
 91 Cu   -0.00073   -0.00729    0.00446
 92 Cu   -0.00419    0.00178    0.00766
 93 Cu    0.02408    0.00157   -0.00790
 94 Cu   -0.01595   -0.00123   -0.03016
 95 Cu    0.00038    0.00130    0.00642
 96 Cl    0.00047    0.00027    0.00559
 97 Cl    0.00036    0.00031    0.00573
 98 Cl   -0.00474    0.00035    0.00492
 99 Cl    0.01709    0.00028    0.00675
100 Cl    0.05183   -0.00463   -0.06048
101 Cl    0.05253   -0.00477   -0.05902
102 Cl    0.05130   -0.00465   -0.06065
103 Cl    0.07168   -0.00480   -0.05651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.842493   -0.000424   10.049344    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.566580    1.820584   11.344502    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.180882    1.883946   11.341550    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.260982   -0.000681   10.008365    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.266908   -0.001051   12.592969    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203740    1.844621   13.944756    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585572    1.855813   13.946521    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894416    0.000686   12.615895    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.888154    0.000836   15.229896    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584130    1.855445   16.555715    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.204229    1.845478   16.555056    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.284167   -0.001305   15.220145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278795   -0.004814   17.844507    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208664    1.849523   19.180138    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.579512    1.851474   19.180230    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.892519    0.004851   17.846624    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893268    0.003534   20.465112    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594618    1.851506   21.814805    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.193150    1.849498   21.815242    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278246   -0.003799   20.464673    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276258    0.037036   23.077964    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.216957    1.849842   24.401403    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.570713    1.851619   24.401572    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892646   -0.039232   23.079555    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.870352    3.700569    9.998455    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.565240    5.583082   11.344391    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.182237    5.519821   11.341789    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.220393    3.700438   10.057387    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276214    3.701650   12.620581    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202090    5.556475   13.945048    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587216    5.545274   13.946328    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.882440    3.700023   12.588180    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.901005    3.699726   15.218349    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587403    5.546481   16.555782    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200975    5.556454   16.555104    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.270914    3.701869   15.231648    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275509    3.705869   17.847131    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.196353    5.552457   19.179830    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.591852    5.550526   19.180840    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895683    3.696211   17.844205    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894861    3.697440   20.465302    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.576292    5.550514   21.817832    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.211313    5.552500   21.814109    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276612    3.704787   20.464515    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277188    3.663992   23.077355    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.183671    5.552581   24.402483    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.592468    5.550746   24.411036    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.891692    3.740274   23.080145    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.075830   -0.000351   10.049471    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.799951    1.820718   11.344261    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.415574    1.879936   11.346924    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.494596   -0.000716   10.008376    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.499204   -0.001021   12.591215    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.437657    1.843628   13.947365    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.818879    1.856077   13.946135    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.126485    0.000640   12.617426    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.121412    0.000866   15.230445    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.817894    1.855560   16.555491    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.438193    1.845287   16.555794    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.517843   -0.001299   15.219292    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.512675   -0.004811   17.844365    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.442855    1.849465   19.180000    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.813277    1.851506   19.179866    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.126394    0.004879   17.846443    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.127237    0.004057   20.463620    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.827305    1.851507   21.813617    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.428452    1.849504   21.814203    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511850   -0.003829   20.464688    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.509616    0.036973   23.077957    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.451352    1.849816   24.401714    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.804374    1.851614   24.401545    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.126769   -0.034889   23.075001    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.109060    3.700192   10.009332    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.798723    5.582926   11.344093    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.416905    5.523613   11.346916    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.454718    3.700723   10.047770    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511074    3.701687   12.616352    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.435974    5.557426   13.947529    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.820567    5.544983   13.945911    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.117696    3.699966   12.592002    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.134982    3.699672   15.219368    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.821222    5.546371   16.555465    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.434844    5.556641   16.555723    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.504777    3.701838   15.230018    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.509448    3.705871   17.846572    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.430429    5.552531   19.179329    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.825766    5.550472   19.180221    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.129725    3.696181   17.844134    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128882    3.696914   20.463876    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.811168    5.550501   21.814761    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.444527    5.552530   21.811063    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.510244    3.704790   20.464450    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.510563    3.664037   23.077301    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.414229    5.552575   24.392274    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.830455    5.550824   24.400742    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.125840    3.735932   23.075634    ( 0.0000,  0.0000,  0.0000)
  96 Cl     2.893835    1.850670   26.249203    ( 0.0000,  0.0000,  0.0000)
  97 Cl     8.127570    1.850707   26.248709    ( 0.0000,  0.0000,  0.0000)
  98 Cl     5.508720    5.551728   26.248925    ( 0.0000,  0.0000,  0.0000)
  99 Cl     0.250317    5.551675   26.249535    ( 0.0000,  0.0000,  0.0000)
 100 Cl     4.125230    0.044226    8.183374    ( 0.0000,  0.0000,  0.0000)
 101 Cl     9.358946    0.044117    8.184199    ( 0.0000,  0.0000,  0.0000)
 102 Cl     6.740099    3.745151    8.184546    ( 0.0000,  0.0000,  0.0000)
 103 Cl     1.483197    3.745301    8.181855    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:  10.468009   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:58:00 -7569.936542  -3.08
iter:   2 03:59:34 -7579.976093  -2.24  -2.24
iter:   3 04:01:15 -7568.181216  -2.64  -1.85
iter:   4 04:02:43 -7568.137022  -4.21  -2.93
iter:   5 04:04:10 -7568.122314c -5.55  -3.15
iter:   6 04:05:38 -7568.109192c -5.46  -3.30
iter:   7 04:07:06 -7568.107892c -5.62  -3.69
iter:   8 04:08:33 -7568.107841c -6.04  -3.96
iter:   9 04:10:02 -7568.107487c -6.90  -3.96
iter:  10 04:11:32 -7568.107503c -6.57  -4.20c
iter:  11 04:13:04 -7568.107516c -7.07  -4.39c
iter:  12 04:14:36 -7568.107455c -7.57c -4.36c

Converged after 12 iterations.

Dipole moment: (-110.997786, -7.328523, -0.004447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4422498.971913)

Kinetic:       +727.594900
Potential:     -807.373286
External:        +0.000000
XC:            -7486.726378
Entropy (-ST):   -0.926437
Local:           -1.139472
--------------------------
Free energy:   -7568.570673
Extrapolated:  -7568.107455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   554      0.52460    0.54667
  0   555      0.58511    0.34078
  0   556      0.63274    0.22624
  0   557      0.74419    0.08033

  1   554      0.17175    1.85524
  1   555      0.29232    1.58664
  1   556      0.38555    1.20349
  1   557      0.43544    0.95694


Fermi level: 0.42682

No gap

Forces in eV/Ang:
  0 Cu    0.00451    0.00280   -0.02898
  1 Cu   -0.00538   -0.01101   -0.00796
  2 Cu   -0.00329    0.01180   -0.00651
  3 Cu   -0.01661   -0.00020   -0.00127
  4 Cu   -0.01513   -0.00032    0.01972
  5 Cu   -0.00377    0.00581   -0.00112
  6 Cu   -0.00451   -0.00649   -0.00105
  7 Cu   -0.01301    0.00114   -0.01389
  8 Cu   -0.00062    0.00070    0.00344
  9 Cu    0.00007    0.00089    0.01485
 10 Cu    0.00086   -0.00069    0.01449
 11 Cu    0.00239   -0.00114    0.01927
 12 Cu    0.00169   -0.00190    0.01338
 13 Cu   -0.00281   -0.00112    0.00409
 14 Cu    0.00336    0.00115    0.00417
 15 Cu   -0.00039    0.00155    0.01493
 16 Cu   -0.00044   -0.00117    0.00466
 17 Cu   -0.00557    0.00047   -0.00582
 18 Cu    0.00349   -0.00036   -0.00666
 19 Cu    0.00096    0.00069    0.00178
 20 Cu   -0.00247    0.00240    0.00312
 21 Cu    0.00700   -0.00108   -0.01691
 22 Cu   -0.00949    0.00123   -0.01686
 23 Cu    0.00023    0.00100    0.00283
 24 Cu   -0.01396   -0.00040    0.00312
 25 Cu   -0.00449    0.01285   -0.00816
 26 Cu   -0.00419   -0.01004   -0.00625
 27 Cu    0.00358    0.00268   -0.02733
 28 Cu   -0.01153    0.00113   -0.02090
 29 Cu   -0.00452   -0.00552   -0.00106
 30 Cu   -0.00376    0.00682   -0.00109
 31 Cu   -0.01373   -0.00042    0.02174
 32 Cu    0.00222   -0.00116    0.02041
 33 Cu    0.00113   -0.00125    0.01517
 34 Cu   -0.00019    0.00032    0.01423
 35 Cu   -0.00056    0.00066    0.00446
 36 Cu   -0.00025    0.00167    0.01388
 37 Cu    0.00270    0.00109    0.00340
 38 Cu   -0.00214   -0.00118    0.00477
 39 Cu    0.00128   -0.00178    0.01282
 40 Cu    0.00088    0.00121    0.00265
 41 Cu    0.00342   -0.00033   -0.01066
 42 Cu   -0.00546    0.00050   -0.00572
 43 Cu   -0.00036   -0.00064    0.00386
 44 Cu   -0.00303   -0.00211    0.00399
 45 Cu   -0.00816    0.00120   -0.01581
 46 Cu    0.00934   -0.00109   -0.02026
 47 Cu    0.00081   -0.00070    0.00198
 48 Cu    0.00596    0.00280   -0.02652
 49 Cu   -0.00479   -0.01133   -0.00723
 50 Cu   -0.00480    0.01643   -0.00899
 51 Cu   -0.01550   -0.00022   -0.00327
 52 Cu   -0.01332   -0.00037    0.01855
 53 Cu   -0.00358    0.00590   -0.00099
 54 Cu   -0.00421   -0.00649   -0.00045
 55 Cu   -0.01021    0.00115   -0.01446
 56 Cu   -0.00016    0.00069    0.00415
 57 Cu   -0.00046    0.00050    0.01442
 58 Cu    0.00147   -0.00042    0.01511
 59 Cu    0.00115   -0.00113    0.01812
 60 Cu    0.00086   -0.00190    0.01225
 61 Cu   -0.00199   -0.00116    0.00346
 62 Cu    0.00215    0.00113    0.00248
 63 Cu   -0.00110    0.00176    0.01447
 64 Cu   -0.00048   -0.00029    0.00255
 65 Cu   -0.00576    0.00048   -0.00714
 66 Cu    0.00359   -0.00039   -0.00814
 67 Cu    0.00018    0.00070    0.00127
 68 Cu   -0.00141    0.00250    0.00284
 69 Cu    0.00662   -0.00109   -0.01776
 70 Cu   -0.00934    0.00121   -0.01793
 71 Cu   -0.00024   -0.00479    0.00452
 72 Cu   -0.01536   -0.00024    0.00050
 73 Cu   -0.00392    0.01316   -0.00748
 74 Cu   -0.00575   -0.01447   -0.00856
 75 Cu    0.00698    0.00265   -0.02522
 76 Cu   -0.01268    0.00109   -0.01680
 77 Cu   -0.00435   -0.00559   -0.00090
 78 Cu   -0.00344    0.00678   -0.00055
 79 Cu   -0.01469   -0.00040    0.01926
 80 Cu    0.00163   -0.00116    0.02031
 81 Cu    0.00061   -0.00088    0.01470
 82 Cu    0.00037    0.00005    0.01483
 83 Cu   -0.00052    0.00070    0.00442
 84 Cu   -0.00106    0.00165    0.01438
 85 Cu    0.00279    0.00113    0.00305
 86 Cu   -0.00268   -0.00116    0.00312
 87 Cu    0.00112   -0.00199    0.01234
 88 Cu    0.00082    0.00032    0.00042
 89 Cu    0.00380   -0.00035   -0.00824
 90 Cu   -0.00586    0.00051   -0.00347
 91 Cu   -0.00112   -0.00068    0.00333
 92 Cu   -0.00196   -0.00217    0.00370
 93 Cu   -0.00450    0.00122   -0.01102
 94 Cu    0.00766   -0.00110   -0.01931
 95 Cu    0.00030    0.00511    0.00364
 96 Cl   -0.00038    0.00023    0.02347
 97 Cl   -0.00078    0.00027    0.02231
 98 Cl   -0.00125    0.00029    0.02334
 99 Cl    0.02709    0.00023    0.01819
100 Cl    0.05471   -0.00519   -0.02774
101 Cl    0.05509   -0.00531   -0.02632
102 Cl    0.05666   -0.00509   -0.03234
103 Cl    0.08152   -0.00537   -0.02293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.843024    0.000317   10.040053    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.564354    1.815777   11.340145    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.179531    1.887986   11.337150    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.260537   -0.000890   10.011613    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.258714   -0.000982   12.599814    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203670    1.844819   13.947267    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585129    1.856414   13.949305    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894627    0.000982   12.608640    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.888360    0.001143   15.234306    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583808    1.856088   16.559020    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.204847    1.844791   16.558093    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.284715   -0.001774   15.224241    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279341   -0.005609   17.846475    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209046    1.849130   19.180812    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.579206    1.851857   19.180902    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.892102    0.005618   17.850077    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893133    0.002114   20.466265    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594516    1.851594   21.812259    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.192926    1.849403   21.812912    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278660   -0.002581   20.465039    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.275457    0.036487   23.078213    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.212863    1.849596   24.398156    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.574325    1.851964   24.398406    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892225   -0.038439   23.080323    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.873195    3.700255   10.004518    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.563554    5.588217   11.340002    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180379    5.516115   11.337483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.221171    3.701212   10.045492    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276487    3.701942   12.612608    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.201785    5.556194   13.947589    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.587002    5.544578   13.949127    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874171    3.700075   12.596016    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.901428    3.699263   15.221585    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588042    5.545740   16.559137    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200629    5.557038   16.558093    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.270960    3.702176   15.235355    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275063    3.706653   17.850771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.195993    5.552856   19.180382    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.592292    5.550147   19.181960    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896226    3.695425   17.846010    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894928    3.698860   20.466135    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.576295    5.550432   21.815559    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.210927    5.552594   21.811214    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276817    3.703576   20.465249    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.276145    3.664594   23.077674    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.186606    5.552919   24.400343    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.591982    5.550482   24.403853    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.891509    3.739539   23.080840    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.077033    0.000421   10.040638    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.797843    1.816280   11.340090    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.414476    1.885149   11.342267    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.493959   -0.000926   10.011266    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.490930   -0.000981   12.597631    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.438023    1.843910   13.950449    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.818448    1.855997   13.949143    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.126880    0.000951   12.610091    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.121102    0.001166   15.235356    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.817443    1.856254   16.558703    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.438694    1.844511   16.559378    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.518154   -0.001757   15.222768    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.513241   -0.005613   17.846061    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.443308    1.849047   19.180481    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.812869    1.851904   19.180186    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.125873    0.005680   17.849764    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.127122    0.003003   20.463761    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.826272    1.851590   21.810253    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.429126    1.849411   21.811070    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511882   -0.002607   20.465004    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.508944    0.036398   23.078259    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.447584    1.849563   24.398485    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.807693    1.851958   24.398414    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.126466   -0.034502   23.075050    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.108316    3.699965   10.012392    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.797108    5.587668   11.339846    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.415257    5.518765   11.342375    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.455783    3.701479   10.037988    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511013    3.701957   12.609200    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436113    5.557040   13.950614    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.820363    5.544974   13.948918    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.109513    3.699991   12.599572    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.135415    3.699209   15.223262    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.821737    5.545570   16.558730    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.434372    5.557319   16.559240    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.504633    3.702144   15.234549    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.509049    3.706654   17.849819    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.430057    5.552956   19.179395    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.826196    5.550079   19.180680    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.130206    3.695363   17.845789    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128976    3.697967   20.463695    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.811641    5.550417   21.811923    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.443738    5.552627   21.807863    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.510074    3.703561   20.465103    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.509661    3.664680   23.077675    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.420001    5.552910   24.392586    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.826004    5.550569   24.396681    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.125765    3.735607   23.075607    ( 0.0000,  0.0000,  0.0000)
  96 Cl     2.893895    1.850727   26.247433    ( 0.0000,  0.0000,  0.0000)
  97 Cl     8.127623    1.850774   26.246885    ( 0.0000,  0.0000,  0.0000)
  98 Cl     5.507692    5.551804   26.246996    ( 0.0000,  0.0000,  0.0000)
  99 Cl     0.254728    5.551736   26.248019    ( 0.0000,  0.0000,  0.0000)
 100 Cl     4.134045    0.043201    8.172798    ( 0.0000,  0.0000,  0.0000)
 101 Cl     9.367910    0.043064    8.173886    ( 0.0000,  0.0000,  0.0000)
 102 Cl     6.748648    3.744113    8.174355    ( 0.0000,  0.0000,  0.0000)
 103 Cl     1.495496    3.744225    8.172468    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:  10.468009   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:17:07 -7569.898683  -2.95
iter:   2 04:18:42 -7579.050000  -2.26  -2.24
iter:   3 04:20:10 -7568.218988  -2.65  -1.87
iter:   4 04:21:38 -7568.149942  -4.33  -2.85
iter:   5 04:23:09 -7568.117323c -5.12  -3.08
iter:   6 04:24:51 -7568.114190c -5.42  -3.46
iter:   7 04:26:34 -7568.113154c -5.67  -3.73
iter:   8 04:28:17 -7568.112996c -6.34  -3.85
iter:   9 04:30:01 -7568.112609c -6.78  -3.89
iter:  10 04:31:46 -7568.112644c -7.12  -4.11c
iter:  11 04:33:30 -7568.112660c -6.35  -4.11c
iter:  12 04:35:14 -7568.112544c -6.81  -4.16c
iter:  13 04:36:59 -7568.112581c -7.73c -4.62c

Converged after 13 iterations.

Dipole moment: (-110.849844, -7.209726, 0.019548) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4422498.971913)

Kinetic:       +725.513737
Potential:     -805.570771
External:        +0.000000
XC:            -7486.451249
Entropy (-ST):   -0.926732
Local:           -1.140932
--------------------------
Free energy:   -7568.575947
Extrapolated:  -7568.112581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   554      0.51846    0.54712
  0   555      0.57941    0.33985
  0   556      0.62677    0.22615
  0   557      0.73917    0.07957

  1   554      0.16581    1.85514
  1   555      0.28659    1.58565
  1   556      0.38011    1.20069
  1   557      0.42886    0.95972


Fermi level: 0.42080

No gap

Forces in eV/Ang:
  0 Cu    0.02683    0.00273   -0.05171
  1 Cu   -0.00454    0.00430    0.00776
  2 Cu   -0.00499    0.00203    0.01144
  3 Cu   -0.03862    0.00068   -0.02934
  4 Cu    0.01576   -0.00129   -0.00759
  5 Cu   -0.00805    0.01195   -0.01324
  6 Cu   -0.00843   -0.01886   -0.01436
  7 Cu   -0.03072    0.00094    0.01259
  8 Cu   -0.00195   -0.00018   -0.02181
  9 Cu    0.00163   -0.00088    0.00851
 10 Cu   -0.00127    0.00143    0.00946
 11 Cu    0.00106    0.00014    0.01573
 12 Cu    0.00063    0.00048    0.01215
 13 Cu   -0.00823   -0.00008    0.00538
 14 Cu    0.00908    0.00022    0.00551
 15 Cu    0.00191   -0.00117    0.00685
 16 Cu   -0.00014    0.00717    0.00112
 17 Cu   -0.00537    0.00057    0.00660
 18 Cu    0.00248   -0.00023    0.00316
 19 Cu   -0.00026   -0.00686   -0.00078
 20 Cu   -0.00076    0.01120   -0.00529
 21 Cu    0.03593   -0.00083   -0.01679
 22 Cu   -0.03897    0.00061   -0.01742
 23 Cu    0.00264   -0.00545   -0.00937
 24 Cu   -0.05020    0.00088   -0.03345
 25 Cu   -0.00583   -0.00213    0.00761
 26 Cu   -0.00400   -0.00008    0.01134
 27 Cu    0.02612    0.00257   -0.04029
 28 Cu   -0.02822    0.00096    0.00148
 29 Cu   -0.00902   -0.01085   -0.01329
 30 Cu   -0.00744    0.02013   -0.01455
 31 Cu    0.01935   -0.00135   -0.01082
 32 Cu    0.00131    0.00006    0.02392
 33 Cu   -0.00064    0.00059    0.00915
 34 Cu    0.00104   -0.00171    0.00921
 35 Cu   -0.00080   -0.00028   -0.01445
 36 Cu    0.00272   -0.00091    0.00328
 37 Cu    0.00736   -0.00002    0.00416
 38 Cu   -0.00652   -0.00029    0.00382
 39 Cu   -0.00053    0.00076    0.01220
 40 Cu    0.00165   -0.00708   -0.00197
 41 Cu    0.00082   -0.00031   -0.00540
 42 Cu   -0.00324    0.00054    0.00947
 43 Cu   -0.00205    0.00692    0.00214
 44 Cu   -0.00091   -0.01084   -0.00384
 45 Cu   -0.03190    0.00060   -0.02251
 46 Cu    0.01707   -0.00074    0.00040
 47 Cu    0.00286    0.00576   -0.01083
 48 Cu    0.02543    0.00260   -0.04796
 49 Cu   -0.00395    0.00113    0.00889
 50 Cu   -0.00929    0.00536    0.00776
 51 Cu   -0.03535    0.00073   -0.03086
 52 Cu    0.02034   -0.00119   -0.00772
 53 Cu   -0.01087    0.01137   -0.01574
 54 Cu   -0.00769   -0.01440   -0.01492
 55 Cu   -0.02621    0.00087    0.01252
 56 Cu    0.00239   -0.00017   -0.02366
 57 Cu    0.00100   -0.00220    0.00806
 58 Cu    0.00105    0.00265    0.00726
 59 Cu   -0.00028    0.00011    0.01677
 60 Cu   -0.00200    0.00052    0.01107
 61 Cu   -0.00625   -0.00001    0.00499
 62 Cu    0.00635    0.00014    0.00361
 63 Cu    0.00092   -0.00075    0.00615
 64 Cu   -0.00043    0.00669    0.00296
 65 Cu    0.00019    0.00061    0.00894
 66 Cu   -0.00306   -0.00030    0.00527
 67 Cu    0.00003   -0.00682   -0.00166
 68 Cu    0.00120    0.01157   -0.00635
 69 Cu    0.03309   -0.00082   -0.01940
 70 Cu   -0.03638    0.00058   -0.02056
 71 Cu    0.00091   -0.01498   -0.00085
 72 Cu   -0.03431    0.00076   -0.02367
 73 Cu   -0.00496    0.00119    0.00890
 74 Cu   -0.00809   -0.00313    0.00787
 75 Cu    0.02856    0.00241   -0.04009
 76 Cu   -0.02798    0.00102    0.00572
 77 Cu   -0.01191   -0.01009   -0.01562
 78 Cu   -0.00668    0.01553   -0.01512
 79 Cu    0.01651   -0.00118   -0.01310
 80 Cu    0.00020    0.00005    0.01898
 81 Cu   -0.00124    0.00192    0.00835
 82 Cu    0.00326   -0.00296    0.00683
 83 Cu    0.00048   -0.00018   -0.02066
 84 Cu    0.00007   -0.00097    0.00687
 85 Cu    0.00813   -0.00008    0.00686
 86 Cu   -0.00821   -0.00024    0.00449
 87 Cu   -0.00074    0.00034    0.01163
 88 Cu    0.00139   -0.00660   -0.00037
 89 Cu   -0.00111   -0.00031    0.00270
 90 Cu   -0.00148    0.00055    0.01543
 91 Cu   -0.00177    0.00691    0.00132
 92 Cu    0.00101   -0.01122   -0.00495
 93 Cu   -0.04189    0.00066   -0.02588
 94 Cu    0.03965   -0.00083   -0.01692
 95 Cu    0.00106    0.01532   -0.00231
 96 Cl   -0.00101    0.00017    0.03543
 97 Cl   -0.00151    0.00020    0.03372
 98 Cl    0.00501    0.00018    0.03712
 99 Cl    0.03628    0.00013    0.02246
100 Cl    0.05115   -0.00610    0.04703
101 Cl    0.05183   -0.00614    0.04721
102 Cl    0.05642   -0.00585    0.03574
103 Cl    0.08401   -0.00622    0.05119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.845204    0.000891   10.030439    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.562483    1.813305   11.340645    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.177980    1.890920   11.337816    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.257346   -0.000943   10.010519    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.256770   -0.001084   12.601215    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202935    1.845908   13.947915    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584175    1.854951   13.950013    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891773    0.001184   12.606621    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.888157    0.001264   15.234190    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583810    1.856369   16.561439    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.205004    1.844530   16.560478    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.285153   -0.001976   15.227085    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279676   -0.005997   17.848272    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208516    1.848940   19.182058    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.579847    1.852059   19.182160    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.892069    0.005931   17.852004    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893049    0.002352   20.466629    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.594636    1.851697   21.812260    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.192406    1.849328   21.812683    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278827   -0.002871   20.464916    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.275110    0.037436   23.076840    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.214173    1.849408   24.396742    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.572539    1.852182   24.396969    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.892199   -0.038905   23.078857    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.870817    3.700165   10.004631    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.561798    5.591088   11.340469    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.178706    5.513556   11.338195    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.222921    3.701773   10.036242    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.273767    3.702142   12.608964    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.200819    5.555156   13.948245    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586281    5.546102   13.949821    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872518    3.699964   12.597249    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.901838    3.699057   15.224823    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588288    5.545390   16.561637    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200543    5.557228   16.560438    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.270796    3.702288   15.235753    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275104    3.706996   17.852457    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.196435    5.553038   19.181456    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.591964    5.549941   19.183232    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896440    3.695068   17.847749    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895132    3.698629   20.466088    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.575728    5.550355   21.814763    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.211113    5.552695   21.811366    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276691    3.703874   20.465539    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.275672    3.663703   23.076451    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.185012    5.553132   24.398806    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.592975    5.550293   24.402506    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.891616    3.740062   23.079222    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.079263    0.000994   10.031569    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.796100    1.813645   11.340693    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.412793    1.888953   11.342557    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.491019   -0.000979   10.009880    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.489329   -0.001084   12.598792    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.437164    1.844938   13.951178    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.817540    1.854724   13.949851    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.124413    0.001151   12.608103    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.121087    0.001286   15.235265    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.817323    1.856439   16.561023    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.439036    1.844318   16.561783    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.518366   -0.001958   15.225432    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.513316   -0.006000   17.847656    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.443012    1.848855   19.181612    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.813198    1.852103   19.181128    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.125711    0.006046   17.851566    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.127016    0.003348   20.463884    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.826529    1.851694   21.810141    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.428452    1.849331   21.810714    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511917   -0.002893   20.464780    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.508774    0.037370   23.076813    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.448740    1.849371   24.396850    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.806041    1.852174   24.396699    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.126331   -0.035726   23.073918    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.105444    3.699908   10.011775    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.795486    5.590694   11.340405    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.413439    5.515382   11.342739    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.458197    3.702034   10.029131    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.508301    3.702158   12.606609    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.435017    5.556071   13.951355    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819689    5.546298   13.949606    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.107642    3.699885   12.600685    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.135716    3.699000   15.226286    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.821867    5.545313   16.561096    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.434459    5.557442   16.561579    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.504516    3.702265   15.234560    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.508840    3.706992   17.851673    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.430584    5.553143   19.180536    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.825692    5.549874   19.181768    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.130382    3.694954   17.847414    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.129165    3.697629   20.463384    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.811051    5.550339   21.811431    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.443954    5.552731   21.808231    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.509820    3.703853   20.465285    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.509366    3.663771   23.076375    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.418800    5.553127   24.391726    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.827340    5.550376   24.394948    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.125751    3.736892   23.074321    ( 0.0000,  0.0000,  0.0000)
  96 Cl     2.893806    1.850770   26.247866    ( 0.0000,  0.0000,  0.0000)
  97 Cl     8.127486    1.850824   26.247084    ( 0.0000,  0.0000,  0.0000)
  98 Cl     5.507703    5.551855   26.247510    ( 0.0000,  0.0000,  0.0000)
  99 Cl     0.260676    5.551776   26.247312    ( 0.0000,  0.0000,  0.0000)
 100 Cl     4.143570    0.042219    8.169754    ( 0.0000,  0.0000,  0.0000)
 101 Cl     9.377570    0.042065    8.170963    ( 0.0000,  0.0000,  0.0000)
 102 Cl     6.758488    3.743144    8.170583    ( 0.0000,  0.0000,  0.0000)
 103 Cl     1.509972    3.743217    8.169817    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:  10.468009   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:39:46 -7569.018096  -3.32
iter:   2 04:41:30 -7573.533574  -2.56  -2.40
iter:   3 04:43:13 -7568.124776  -3.03  -2.02
iter:   4 04:44:57 -7568.120805  -4.57  -3.33
iter:   5 04:46:40 -7568.118457c -5.63  -3.51
iter:   6 04:48:24 -7568.117827c -6.17  -3.86
iter:   7 04:50:07 -7568.117621c -6.13  -4.03c
iter:   8 04:51:51 -7568.117947c -6.53  -4.21c
iter:   9 04:53:34 -7568.117547c -6.70  -3.97
iter:  10 04:55:17 -7568.117538c -6.91  -4.32c
iter:  11 04:57:00 -7568.117585c -6.76  -4.55c
iter:  12 04:58:44 -7568.117567c -7.78c -4.48c

Converged after 12 iterations.

Dipole moment: (-110.773519, -7.087831, 0.001111) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4422498.971913)

Kinetic:       +725.384030
Potential:     -805.476314
External:        +0.000000
XC:            -7486.433986
Entropy (-ST):   -0.926478
Local:           -1.128059
--------------------------
Free energy:   -7568.580806
Extrapolated:  -7568.117567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   554      0.51958    0.54766
  0   555      0.58051    0.34030
  0   556      0.62784    0.22652
  0   557      0.74086    0.07923

  1   554      0.16719    1.85495
  1   555      0.28818    1.58457
  1   556      0.38074    1.20368
  1   557      0.43001    0.96025


Fermi level: 0.42205

No gap

Forces in eV/Ang:
  0 Cu    0.00269    0.00202   -0.01153
  1 Cu   -0.00204    0.00858   -0.00493
  2 Cu   -0.00265   -0.00891   -0.00130
  3 Cu   -0.00644    0.00051    0.00666
  4 Cu    0.00123   -0.00005   -0.01046
  5 Cu   -0.00877    0.00325   -0.00774
  6 Cu   -0.00962   -0.00458   -0.00963
  7 Cu   -0.01078    0.00081    0.00407
  8 Cu    0.00335   -0.00040   -0.01373
  9 Cu    0.00158   -0.00211    0.00359
 10 Cu   -0.00062    0.00123    0.00440
 11 Cu   -0.00679    0.00078    0.01148
 12 Cu    0.00013    0.00366    0.01382
 13 Cu   -0.00118    0.00017    0.00770
 14 Cu    0.00169   -0.00003    0.00809
 15 Cu    0.00123   -0.00412    0.00513
 16 Cu   -0.00001    0.00303    0.00412
 17 Cu   -0.00658    0.00055    0.00231
 18 Cu    0.00441   -0.00018   -0.00036
 19 Cu   -0.00140   -0.00225    0.00465
 20 Cu    0.00122    0.00028   -0.00079
 21 Cu    0.01213   -0.00062   -0.00097
 22 Cu   -0.01505    0.00027   -0.00114
 23 Cu    0.00051    0.00234   -0.00299
 24 Cu   -0.01704    0.00070    0.00191
 25 Cu   -0.00264   -0.00744   -0.00499
 26 Cu   -0.00232    0.01001   -0.00160
 27 Cu    0.01425    0.00220   -0.01894
 28 Cu   -0.00732    0.00091    0.00839
 29 Cu   -0.00901   -0.00250   -0.00782
 30 Cu   -0.00936    0.00538   -0.00973
 31 Cu    0.00360   -0.00012   -0.00641
 32 Cu   -0.00699    0.00079    0.01471
 33 Cu   -0.00023    0.00183    0.00360
 34 Cu    0.00118   -0.00150    0.00414
 35 Cu    0.00453   -0.00041   -0.01503
 36 Cu    0.00182   -0.00409    0.00441
 37 Cu    0.00118   -0.00025    0.00766
 38 Cu   -0.00061   -0.00006    0.00530
 39 Cu   -0.00018    0.00370    0.01511
 40 Cu    0.00076   -0.00296    0.00287
 41 Cu    0.00338   -0.00023   -0.00321
 42 Cu   -0.00484    0.00055    0.00529
 43 Cu   -0.00223    0.00228    0.00514
 44 Cu    0.00091   -0.00002    0.00064
 45 Cu   -0.00850    0.00028   -0.00555
 46 Cu    0.01134   -0.00054   -0.00685
 47 Cu    0.00087   -0.00209   -0.00439
 48 Cu    0.00370    0.00195   -0.01082
 49 Cu   -0.00254    0.00777   -0.00428
 50 Cu   -0.00675   -0.01004   -0.00401
 51 Cu   -0.00492    0.00055    0.00446
 52 Cu    0.00446   -0.00003   -0.00801
 53 Cu   -0.00957    0.00463   -0.01110
 54 Cu   -0.00829   -0.00362   -0.00964
 55 Cu   -0.00725    0.00085    0.00447
 56 Cu    0.00608   -0.00039   -0.01524
 57 Cu    0.00126   -0.00252    0.00314
 58 Cu    0.00050    0.00160    0.00260
 59 Cu   -0.00679    0.00075    0.01216
 60 Cu   -0.00121    0.00368    0.01326
 61 Cu   -0.00016    0.00038    0.00727
 62 Cu    0.00060   -0.00026    0.00739
 63 Cu    0.00149   -0.00411    0.00461
 64 Cu   -0.00062    0.00169    0.00698
 65 Cu   -0.00109    0.00055    0.00438
 66 Cu   -0.00150   -0.00019    0.00268
 67 Cu    0.00045   -0.00220    0.00400
 68 Cu    0.00177    0.00031   -0.00135
 69 Cu    0.01032   -0.00061   -0.00429
 70 Cu   -0.01278    0.00026   -0.00459
 71 Cu    0.00009   -0.00258    0.00366
 72 Cu   -0.00900    0.00075    0.00243
 73 Cu   -0.00297   -0.00641   -0.00410
 74 Cu   -0.00611    0.01114   -0.00421
 75 Cu    0.01014    0.00187   -0.01026
 76 Cu   -0.00911    0.00090    0.00369
 77 Cu   -0.00981   -0.00378   -0.01097
 78 Cu   -0.00806    0.00440   -0.00975
 79 Cu    0.00117    0.00002   -0.00862
 80 Cu   -0.00673    0.00080    0.01184
 81 Cu   -0.00038    0.00225    0.00331
 82 Cu    0.00220   -0.00190    0.00269
 83 Cu    0.00491   -0.00038   -0.01543
 84 Cu    0.00057   -0.00411    0.00529
 85 Cu    0.00119   -0.00047    0.00996
 86 Cu   -0.00098    0.00017    0.00721
 87 Cu   -0.00052    0.00368    0.01428
 88 Cu    0.00031   -0.00160    0.00566
 89 Cu    0.00011   -0.00019   -0.00096
 90 Cu   -0.00244    0.00049    0.00871
 91 Cu   -0.00041    0.00230    0.00516
 92 Cu    0.00144   -0.00006    0.00007
 93 Cu   -0.01686    0.00034   -0.00497
 94 Cu    0.01551   -0.00060    0.00045
 95 Cu    0.00041    0.00282    0.00220
 96 Cl   -0.00224    0.00016   -0.00790
 97 Cl   -0.00053    0.00018   -0.00911
 98 Cl    0.00352    0.00017   -0.00949
 99 Cl    0.00741    0.00014   -0.00078
100 Cl    0.03196   -0.00479   -0.01236
101 Cl    0.03207   -0.00486   -0.01081
102 Cl    0.03535   -0.00490   -0.00883
103 Cl    0.04555   -0.00509   -0.00085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.847781    0.002032   10.015699    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.559368    1.810271   11.339022    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.175401    1.893951   11.336814    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.253971   -0.001008   10.012543    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.251612   -0.001133   12.603210    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200890    1.847236   13.948814    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.581632    1.853491   13.950790    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.888022    0.001602   12.602391    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.888645    0.001434   15.233941    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583917    1.856572   16.565496    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.205322    1.844157   16.564515    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.284591   -0.002220   15.232829    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.280227   -0.006077   17.852793    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.208197    1.848636   19.184900    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.580369    1.852394   19.185079    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.892033    0.005866   17.855817    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892914    0.002456   20.468023    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.593953    1.851914   21.811753    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.192279    1.849190   21.811659    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278911   -0.002968   20.465698    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.274736    0.038005   23.075269    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.215248    1.849044   24.394662    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.570393    1.852558   24.394885    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.891999   -0.038665   23.077139    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.868062    3.700051   10.008267    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.558927    5.594785   11.338794    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.175852    5.511166   11.337230    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.227234    3.702956   10.019082    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.270664    3.702573   12.603870    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.198428    5.553942   13.949151    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.584085    5.547688   13.950577    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867923    3.699891   12.600142    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.901162    3.698814   15.230965    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588758    5.545044   16.565776    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200495    5.557455   16.564381    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.271439    3.702450   15.235361    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275212    3.706967   17.856082    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.196696    5.553326   19.184110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.591923    5.549591   19.185882    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896848    3.695021   17.852381    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895451    3.698543   20.466836    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.575508    5.550213   21.813020    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.210632    5.552915   21.811330    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276300    3.703986   20.466859    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.275027    3.663248   23.075257    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.183694    5.553504   24.396352    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.595405    5.549933   24.397616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.891698    3.739934   23.077128    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.082314    0.002139   10.017548    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.793057    1.810528   11.339294    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.409637    1.892988   11.340754    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.487996   -0.001038   10.011144    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.484892   -0.001143   12.600810    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.435081    1.846478   13.951878    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.815247    1.853263   13.950710    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.121557    0.001580   12.603977    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.121926    0.001455   15.235007    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.817222    1.856534   16.564876    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.439629    1.844006   16.565787    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.517536   -0.002202   15.230855    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.513453   -0.006080   17.851813    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.443079    1.848575   19.184208    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.813257    1.852402   19.183539    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.125585    0.006035   17.855133    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.126764    0.003467   20.465124    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.826449    1.851910   21.809524    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.427617    1.849189   21.809748    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.512049   -0.002980   20.465358    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.508638    0.037943   23.075122    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.449545    1.849002   24.394049    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.804247    1.852548   24.393832    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.126043   -0.036866   23.073133    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.101712    3.699871   10.013309    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.792697    5.594488   11.338961    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.410024    5.512039   11.341019    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.462395    3.703148   10.014807    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.504802    3.702580   12.601992    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.432588    5.554656   13.952086    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.817737    5.547875   13.950429    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.102525    3.699826   12.603116    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.135012    3.698755   15.232088    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.822164    5.545069   16.565036    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.434656    5.557606   16.565521    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.505169    3.702440   15.234136    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.508567    3.706954   17.855370    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.430911    5.553408   19.183411    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.825451    5.549557   19.184321    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.130679    3.694851   17.851748    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.129408    3.697530   20.463947    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.810448    5.550201   21.809866    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.443739    5.552944   21.808652    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.509480    3.703957   20.466500    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.508963    3.663319   23.075059    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.417748    5.553510   24.390975    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.828739    5.550007   24.392518    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.125723    3.738147   23.073147    ( 0.0000,  0.0000,  0.0000)
  96 Cl     2.893367    1.850856   26.244994    ( 0.0000,  0.0000,  0.0000)
  97 Cl     8.127315    1.850924   26.243788    ( 0.0000,  0.0000,  0.0000)
  98 Cl     5.507803    5.551959   26.244330    ( 0.0000,  0.0000,  0.0000)
  99 Cl     0.268725    5.551860   26.245018    ( 0.0000,  0.0000,  0.0000)
 100 Cl     4.160322    0.040190    8.159312    ( 0.0000,  0.0000,  0.0000)
 101 Cl     9.394508    0.039999    8.161000    ( 0.0000,  0.0000,  0.0000)
 102 Cl     6.775869    3.741095    8.160558    ( 0.0000,  0.0000,  0.0000)
 103 Cl     1.534359    3.741089    8.162272    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:  10.468009   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:01:30 -7570.039491  -2.96
iter:   2 05:03:13 -7580.572959  -2.22  -2.23
iter:   3 05:04:57 -7568.193117  -2.63  -1.84
iter:   4 05:06:39 -7568.154639  -4.10  -2.94
iter:   5 05:08:23 -7568.139281c -5.43  -3.08
iter:   6 05:10:05 -7568.121599c -5.11  -3.22
iter:   7 05:11:49 -7568.120510c -5.73  -3.74
iter:   8 05:13:32 -7568.121038c -6.05  -3.86
iter:   9 05:15:16 -7568.120017c -6.42  -3.76
iter:  10 05:16:59 -7568.120480c -6.09  -4.11c
iter:  11 05:18:42 -7568.120068c -6.93  -3.93
iter:  12 05:20:25 -7568.119956c -7.07  -4.17c
iter:  13 05:22:08 -7568.119959c -7.80c -4.55c

Converged after 13 iterations.

Dipole moment: (-110.649641, -6.847079, 0.004899) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4422498.971913)

Kinetic:       +725.172863
Potential:     -805.357334
External:        +0.000000
XC:            -7486.338401
Entropy (-ST):   -0.926357
Local:           -1.133908
--------------------------
Free energy:   -7568.583137
Extrapolated:  -7568.119959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   554      0.51764    0.54732
  0   555      0.57871    0.33968
  0   556      0.62578    0.22660
  0   557      0.73924    0.07893

  1   554      0.16540    1.85465
  1   555      0.28691    1.58209
  1   556      0.37827    1.20583
  1   557      0.42763    0.96204


Fermi level: 0.42003

No gap

Forces in eV/Ang:
  0 Cu   -0.00174    0.00108    0.00414
  1 Cu    0.00001    0.01611   -0.00464
  2 Cu    0.00118   -0.01446   -0.00458
  3 Cu    0.00768    0.00116    0.00578
  4 Cu    0.00304    0.00088   -0.01134
  5 Cu   -0.00866   -0.00023   -0.00699
  6 Cu   -0.00833    0.00045   -0.00909
  7 Cu   -0.00145    0.00031   -0.00055
  8 Cu   -0.00224   -0.00062   -0.00799
  9 Cu    0.00277   -0.00456   -0.00576
 10 Cu   -0.00207    0.00453   -0.00514
 11 Cu   -0.00707    0.00144   -0.00345
 12 Cu   -0.00113    0.00344    0.00571
 13 Cu    0.00196    0.00049    0.00205
 14 Cu   -0.00179   -0.00099    0.00326
 15 Cu    0.00134   -0.00358   -0.00701
 16 Cu   -0.00005    0.00221    0.00272
 17 Cu   -0.00323    0.00030    0.00597
 18 Cu    0.00206    0.00014    0.00565
 19 Cu   -0.00235   -0.00131    0.00766
 20 Cu    0.00237   -0.00574    0.00393
 21 Cu    0.00307   -0.00026    0.00379
 22 Cu   -0.00407   -0.00033    0.00433
 23 Cu    0.00008    0.00780    0.00207
 24 Cu    0.01506    0.00101    0.01784
 25 Cu    0.00058   -0.01570   -0.00506
 26 Cu    0.00051    0.01481   -0.00456
 27 Cu   -0.00587    0.00103    0.01273
 28 Cu   -0.00123    0.00036    0.00185
 29 Cu   -0.00815    0.00121   -0.00711
 30 Cu   -0.00884    0.00053   -0.00915
 31 Cu    0.00437    0.00083   -0.00906
 32 Cu   -0.00649    0.00140   -0.00110
 33 Cu   -0.00237    0.00467   -0.00683
 34 Cu    0.00308   -0.00442   -0.00517
 35 Cu   -0.00126   -0.00063   -0.00949
 36 Cu    0.00108   -0.00383   -0.00739
 37 Cu   -0.00072   -0.00065    0.00445
 38 Cu    0.00080    0.00080    0.00047
 39 Cu   -0.00041    0.00319    0.00643
 40 Cu   -0.00098   -0.00212    0.00597
 41 Cu    0.00157    0.00001    0.00353
 42 Cu   -0.00178    0.00023    0.00682
 43 Cu   -0.00127    0.00138    0.00465
 44 Cu    0.00219    0.00586    0.00462
 45 Cu    0.00056   -0.00027   -0.00006
 46 Cu    0.00042   -0.00013    0.00226
 47 Cu    0.00025   -0.00771    0.00117
 48 Cu   -0.00272    0.00095    0.00357
 49 Cu    0.00062    0.01493   -0.00544
 50 Cu    0.00050   -0.01401   -0.00716
 51 Cu    0.00776    0.00117    0.00432
 52 Cu    0.00382    0.00092   -0.00814
 53 Cu   -0.00875    0.00137   -0.01075
 54 Cu   -0.00810    0.00100   -0.00935
 55 Cu   -0.00160    0.00036   -0.00037
 56 Cu   -0.00063   -0.00064   -0.00909
 57 Cu    0.00337   -0.00455   -0.00602
 58 Cu   -0.00217    0.00458   -0.00696
 59 Cu   -0.00530    0.00139   -0.00162
 60 Cu   -0.00036    0.00349    0.00597
 61 Cu    0.00080    0.00071    0.00240
 62 Cu   -0.00030   -0.00116    0.00366
 63 Cu    0.00228   -0.00395   -0.00672
 64 Cu    0.00011    0.00043    0.00656
 65 Cu    0.00102    0.00027    0.00842
 66 Cu   -0.00166    0.00018    0.00849
 67 Cu   -0.00051   -0.00135    0.00708
 68 Cu    0.00180   -0.00554    0.00350
 69 Cu    0.00144   -0.00022    0.00161
 70 Cu   -0.00338   -0.00034    0.00303
 71 Cu   -0.00083    0.00479    0.00650
 72 Cu    0.01463    0.00130    0.00748
 73 Cu    0.00115   -0.01440   -0.00569
 74 Cu    0.00007    0.01436   -0.00702
 75 Cu   -0.00408    0.00091    0.00929
 76 Cu   -0.00145    0.00040    0.00068
 77 Cu   -0.00816   -0.00031   -0.01063
 78 Cu   -0.00867    0.00005   -0.00932
 79 Cu    0.00332    0.00095   -0.01183
 80 Cu   -0.00634    0.00146   -0.00242
 81 Cu   -0.00171    0.00467   -0.00619
 82 Cu    0.00295   -0.00449   -0.00597
 83 Cu   -0.00129   -0.00064   -0.00969
 84 Cu    0.00183   -0.00385   -0.00763
 85 Cu   -0.00117   -0.00090    0.00554
 86 Cu    0.00161    0.00101    0.00146
 87 Cu   -0.00035    0.00355    0.00619
 88 Cu   -0.00106   -0.00035    0.00974
 89 Cu   -0.00122    0.00010    0.00714
 90 Cu    0.00052    0.00013    0.00893
 91 Cu    0.00052    0.00149    0.00465
 92 Cu    0.00157    0.00563    0.00435
 93 Cu    0.00318   -0.00029    0.01318
 94 Cu    0.00670   -0.00020    0.00492
 95 Cu   -0.00057   -0.00470    0.00555
 96 Cl   -0.00130    0.00015   -0.00771
 97 Cl   -0.00351    0.00015   -0.00861
 98 Cl    0.00323    0.00014   -0.00648
 99 Cl   -0.00578    0.00016   -0.01956
100 Cl    0.01272   -0.00394    0.01128
101 Cl    0.01400   -0.00395    0.01101
102 Cl    0.01596   -0.00371    0.00137
103 Cl    0.01671   -0.00332   -0.01876

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.526    53.526   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    332.673   332.673   1.9% ||
Hamiltonian:                                81.748     0.164   0.0% |
 Atomic:                                     2.387     0.518   0.0% |
  XC Correction:                             1.869     1.869   0.0% |
 Calculate atomic Hamiltonians:             26.202    26.202   0.1% |
 Communicate:                                1.475     1.475   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                51.473     8.027   0.0% |
  VdW-DF integral:                          43.446     1.480   0.0% |
   Convolution:                              2.338     2.338   0.0% |
   FFT:                                      1.478     1.478   0.0% |
   gather:                                  11.945    11.945   0.1% |
   hmm1:                                     0.719     0.719   0.0% |
   hmm2:                                     1.928     1.928   0.0% |
   iFFT:                                     1.470     1.470   0.0% |
   potential:                               17.002     0.138   0.0% |
    collect:                                 2.450     2.450   0.0% |
    p1:                                      7.971     7.971   0.0% |
    p2:                                      2.664     2.664   0.0% |
    sum:                                     3.778     3.778   0.0% |
   splines:                                  5.086     5.086   0.0% |
LCAO initialization:                       681.539     0.465   0.0% |
 LCAO eigensolver:                          19.582     0.003   0.0% |
  Blacs Orbital Layouts:                     2.438     0.001   0.0% |
   General diagonalize:                      2.412     2.412   0.0% |
   Redistribute coefs:                       0.012     0.012   0.0% |
   Send coefs to domains:                    0.012     0.012   0.0% |
  Calculate projections:                     0.014     0.014   0.0% |
  Distribute overlap matrix:                16.873     0.001   0.0% |
   Scalapack redistribute:                   0.055     0.055   0.0% |
   blocked summation:                       16.817    16.817   0.1% |
  Potential matrix:                          0.040     0.040   0.0% |
  SparseAtomicCorrection:                    0.024     0.024   0.0% |
  Sum over cells:                            0.191     0.191   0.0% |
 LCAO to grid:                             657.147   657.147   3.7% ||
 Set positions (LCAO WFS):                   4.344     0.018   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.545     0.545   0.0% |
  Scalapack redistribute:                    0.055     0.055   0.0% |
  blocked summation:                         3.499     3.499   0.0% |
  mktci:                                     0.223     0.223   0.0% |
PWDescriptor:                                0.801     0.801   0.0% |
Redistribute:                                0.007     0.007   0.0% |
SCF-cycle:                               16568.918   532.629   3.0% ||
 Davidson:                               13502.969  4012.994  22.5% |--------|
  Apply H:                                 918.498   901.361   5.1% |-|
   HMM T:                                   17.137    17.137   0.1% |
  Subspace diag:                          2062.720     0.028   0.0% |
   calc_h_matrix:                         1343.350   444.408   2.5% ||
    Apply H:                               898.942   880.510   4.9% |-|
     HMM T:                                 18.432    18.432   0.1% |
   diagonalize:                             62.918    62.918   0.4% |
   rotate_psi:                             656.424   656.424   3.7% ||
  calc. matrices:                         4609.142  2852.078  16.0% |-----|
   Apply H:                               1757.064  1722.808   9.7% |---|
    HMM T:                                  34.256    34.256   0.2% |
  diagonalize:                             633.134   633.134   3.5% ||
  rotate_psi:                             1266.481  1266.481   7.1% |--|
 Density:                                 1064.936     0.006   0.0% |
  Atomic density matrices:                   3.477     3.477   0.0% |
  Mix:                                     556.952   556.952   3.1% ||
  Multipole moments:                         0.171     0.171   0.0% |
  Pseudo density:                          504.329   504.322   2.8% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                             1383.989     2.665   0.0% |
  Atomic:                                   40.065     5.796   0.0% |
   XC Correction:                           34.270    34.270   0.2% |
  Calculate atomic Hamiltonians:           470.030   470.030   2.6% ||
  Communicate:                              38.626    38.626   0.2% |
  Poisson:                                   0.852     0.852   0.0% |
  XC 3D grid:                              831.750   122.082   0.7% |
   VdW-DF integral:                        709.668    26.050   0.1% |
    Convolution:                            41.702    41.702   0.2% |
    FFT:                                    26.891    26.891   0.2% |
    gather:                                227.703   227.703   1.3% ||
    hmm1:                                   12.181    12.181   0.1% |
    hmm2:                                   34.836    34.836   0.2% |
    iFFT:                                   26.614    26.614   0.1% |
    potential:                             313.689     2.396   0.0% |
     collect:                               44.677    44.677   0.3% |
     p1:                                   143.776   143.776   0.8% |
     p2:                                    47.427    47.427   0.3% |
     sum:                                   75.414    75.414   0.4% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                            84.396     0.003   0.0% |
  calc_s_matrix:                            11.407    11.407   0.1% |
  inverse-cholesky:                          2.903     2.903   0.0% |
  projections:                              52.703    52.703   0.3% |
  rotate_psi_s:                             17.380    17.380   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     124.612   124.612   0.7% |
-------------------------------------------------------------------
Total:                                             17843.827 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 14 05:22:49 2023
