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

User:   thorkong@node029.cluster
Date:   Sat Oct  8 22:11:37 2022
Arch:   x86_64
Pid:    25095
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

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

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

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

Reference energy: -3291764.330143

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 248.85 MiB
  Calculator: 1132.71 MiB
    Density: 47.57 MiB
      Arrays: 18.37 MiB
      Localized functions: 22.13 MiB
      Mixer: 7.07 MiB
    Hamiltonian: 12.55 MiB
      Arrays: 12.01 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.54 MiB
    Wavefunctions: 1072.59 MiB
      Arrays psit_nG: 505.14 MiB
      Eigensolver: 547.78 MiB
      Projections: 2.55 MiB
      Projectors: 2.55 MiB
      PW-descriptor: 14.58 MiB

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

Number of atoms: 76
Number of atomic orbitals: 1132
Number of bands in calculation: 496
Number of valence electrons: 820
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     2.882963    0.029101   10.010504    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.573700    1.850859   11.244039    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.209593    1.851106   11.262118    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.286298   -0.026097   10.014365    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.279789   -0.016935   12.607489    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.205626    1.849917   13.913715    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.574419    1.850271   13.901176    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891676    0.016781   12.600817    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.890232    0.005041   15.226873    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583849    1.850498   16.537875    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201371    1.849426   16.534981    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.280159   -0.004721   15.236843    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.275868    0.001060   17.858554    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205609    1.855210   19.156702    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.587199    1.850341   19.155534    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895551   -0.001508   17.852746    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901770    0.000255   20.474962    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585899    1.850627   21.773661    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205287    1.867469   21.785946    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.280168    0.000581   20.479767    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.284003   -0.000607   23.131177    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.211749    1.876712   24.379002    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586729    1.850211   24.384871    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.898451    0.000321   23.086663    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.885241    3.674850   10.014415    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.597704    5.551857   11.244009    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198625    5.551182   11.306582    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.288571    3.730041   10.010456    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.279736    3.717781   12.600807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.195001    5.551245   13.918453    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.596892    5.551266   13.901173    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891633    3.684065   12.607498    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891172    3.696276   15.236839    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587385    5.551493   16.537877    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201224    5.553022   16.540786    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.281085    3.706037   15.226875    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275742    3.699490   17.852748    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.206523    5.546467   19.166649    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584070    5.551338   19.155538    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895430    3.702058   17.858554    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.891208    3.701578   20.479764    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585480    5.551649   21.773663    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205230    5.534686   21.792638    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.269603    3.701252   20.474978    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.273020    3.701319   23.086657    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.214018    5.522328   24.382926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584663    5.551205   24.384871    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.887415    3.700392   23.131168    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.823827    1.850181   11.306570    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512330    0.000273   10.008383    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511448   -0.000132   12.619874    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.827324    1.850242   13.918465    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821015    1.852020   16.540788    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512744    0.000158   15.238056    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509408    0.000002   17.855704    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.815739    1.845462   19.166656    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.817110    1.833690   21.792639    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.500011    0.000230   20.492255    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.499162   -0.000362   23.149294    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.808349    1.821288   24.382893    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.812845    5.552106   11.262125    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510252    3.701311   10.008382    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511020    3.700854   12.619872    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.816705    5.550920   13.913714    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820871    5.550428   16.534981    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.509594    3.701159   15.238052    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512894    3.701006   17.855702    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.816666    5.556215   19.156711    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.817064    5.568466   21.785948    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.522359    3.701235   20.492256    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.523259    3.700640   23.149317    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.810619    5.577746   24.378967    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.290342    3.697526   26.058239    ( 0.0000,  0.0000,  0.0000)
  73 Cl     2.880865   -0.003473   26.058259    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.806227    1.853976    8.335062    ( 0.0000,  0.0000,  0.0000)
  75 Cl     4.216080    5.554976    8.335085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:20:32 -5754.978240
iter:   2 22:21:52 -6133.619910  +1.00  -0.99
iter:   3 22:23:10 -5675.226572  +0.37  -0.80
iter:   4 22:24:25 -5647.712958  -1.06  -1.22
iter:   5 22:25:41 -5684.735405  -1.53  -1.27
iter:   6 22:27:16 -5798.677801  -1.48  -1.25
iter:   7 22:28:48 -5629.285807  -0.93  -1.11
iter:   8 22:30:04 -5612.823012  -1.65  -1.55
iter:   9 22:31:20 -5605.376305  -1.83  -1.63
iter:  10 22:32:36 -5604.208358  -2.06  -1.66
iter:  11 22:33:51 -5607.420240  -1.77  -1.68
iter:  12 22:35:07 -5602.534982  -2.17  -1.71
iter:  13 22:36:22 -5606.805678  -1.47  -1.81
iter:  14 22:37:38 -5601.298807  -2.02  -2.01
iter:  15 22:38:56 -5600.564913  -2.47  -2.15
iter:  16 22:40:12 -5600.013391  -2.85  -2.27
iter:  17 22:41:28 -5599.987609  -3.08  -2.44
iter:  18 22:42:45 -5599.936429c -3.79  -2.57
iter:  19 22:44:01 -5599.934602c -3.09  -2.60
iter:  20 22:45:22 -5599.893368c -4.05  -2.81
iter:  21 22:46:39 -5599.850653c -3.76  -2.98
iter:  22 22:47:56 -5599.845693c -4.64  -3.05
iter:  23 22:49:14 -5599.857082c -4.92  -3.12
iter:  24 22:50:31 -5599.862686c -4.09  -3.08
iter:  25 22:51:50 -5599.845491c -4.81  -3.15
iter:  26 22:53:06 -5599.842805c -5.36  -3.38
iter:  27 22:54:24 -5599.841368c -5.38  -3.47
iter:  28 22:55:42 -5599.841803c -4.84  -3.57
iter:  29 22:56:59 -5599.840608c -5.49  -3.74
iter:  30 22:58:40 -5599.840459c -6.37  -4.08c
iter:  31 23:00:38 -5599.840464c -6.59  -4.12c
iter:  32 23:01:58 -5599.840432c -7.12  -4.24c
iter:  33 23:03:19 -5599.840452c -7.50c -4.36c

Converged after 33 iterations.

Dipole moment: (-83.824366, 0.169394, -0.001777) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3291764.330143)

Kinetic:       +528.898200
Potential:     -588.836927
External:        +0.000000
XC:            -5538.517141
Entropy (-ST):   -0.706066
Local:           -1.031551
--------------------------
Free energy:   -5600.193485
Extrapolated:  -5599.840452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.40078    1.46408
  0   409      0.53351    0.84021
  0   410      0.61145    0.49885
  0   411      0.65404    0.35668

  1   408      0.16480    1.93317
  1   409      0.19709    1.90886
  1   410      0.24243    1.86024
  1   411      0.38119    1.53737


Fermi level: 0.50128

No gap

Forces in eV/Ang:
  0 Cu    0.07807   -0.14740   -0.08274
  1 Cu    0.17337    0.00333    0.05942
  2 Cu   -0.08357    0.00098    0.10913
  3 Cu   -0.06859    0.13571   -0.08183
  4 Cu   -0.01341    0.07260   -0.12958
  5 Cu   -0.03003    0.00386    0.09292
  6 Cu    0.04335    0.00199    0.06636
  7 Cu    0.01458   -0.07275   -0.10019
  8 Cu    0.01225   -0.01140   -0.04460
  9 Cu   -0.00776    0.00003    0.02882
 10 Cu    0.00175    0.00814    0.09244
 11 Cu   -0.01030    0.00819   -0.09536
 12 Cu    0.00213   -0.00803   -0.08890
 13 Cu   -0.01025   -0.00790    0.09900
 14 Cu   -0.00418    0.00199    0.08291
 15 Cu    0.00961    0.00901   -0.01947
 16 Cu   -0.01033   -0.00214   -0.02994
 17 Cu   -0.00071   -0.00013    0.18865
 18 Cu   -0.01343   -0.07216    0.12939
 19 Cu   -0.02974   -0.00385   -0.09097
 20 Cu   -0.08400   -0.00100   -0.11541
 21 Cu   -0.06865   -0.13714    0.07595
 22 Cu   -0.00614    0.00261    0.25588
 23 Cu   -0.08768    0.00089   -0.06024
 24 Cu    0.06875    0.13581   -0.08193
 25 Cu   -0.17283    0.00333    0.05935
 26 Cu    0.08672   -0.00088    0.05799
 27 Cu   -0.07791   -0.14731   -0.08262
 28 Cu   -0.01417   -0.07275   -0.10019
 29 Cu    0.01113    0.00212    0.03299
 30 Cu   -0.04301    0.00199    0.06631
 31 Cu    0.01382    0.07260   -0.12959
 32 Cu    0.01064    0.00820   -0.09537
 33 Cu    0.00806    0.00003    0.02881
 34 Cu   -0.00962   -0.00913    0.02318
 35 Cu   -0.01190   -0.01138   -0.04459
 36 Cu   -0.00931    0.00902   -0.01943
 37 Cu   -0.01188    0.01114    0.04825
 38 Cu    0.00450    0.00198    0.08291
 39 Cu   -0.00185   -0.00802   -0.08892
 40 Cu    0.02995   -0.00384   -0.09097
 41 Cu    0.00104   -0.00018    0.18864
 42 Cu   -0.01415    0.07227    0.09996
 43 Cu    0.01067   -0.00214   -0.02993
 44 Cu    0.08800    0.00089   -0.06016
 45 Cu   -0.07797    0.14873    0.07671
 46 Cu    0.00598    0.00272    0.25588
 47 Cu    0.08442   -0.00100   -0.11534
 48 Cu   -0.08636   -0.00089    0.05808
 49 Cu   -0.00607   -0.00257   -0.26025
 50 Cu   -0.00074    0.00013   -0.19080
 51 Cu   -0.01078    0.00212    0.03302
 52 Cu    0.00991   -0.00912    0.02322
 53 Cu   -0.00413   -0.00200   -0.07971
 54 Cu   -0.00787   -0.00004   -0.02629
 55 Cu    0.01223    0.01115    0.04825
 56 Cu    0.01449    0.07226    0.09995
 57 Cu    0.04258   -0.00200   -0.06411
 58 Cu    0.17517   -0.00333   -0.06466
 59 Cu    0.07798    0.14877    0.07681
 60 Cu    0.08402    0.00099    0.10907
 61 Cu    0.00609   -0.00278   -0.26025
 62 Cu    0.00110    0.00018   -0.19080
 63 Cu    0.03025    0.00386    0.09293
 64 Cu   -0.00145    0.00813    0.09245
 65 Cu    0.00447   -0.00198   -0.07971
 66 Cu    0.00818   -0.00004   -0.02627
 67 Cu    0.01059   -0.00792    0.09900
 68 Cu    0.01378   -0.07216    0.12938
 69 Cu   -0.04225   -0.00200   -0.06405
 70 Cu   -0.17474   -0.00333   -0.06460
 71 Cu    0.06869   -0.13718    0.07604
 72 Cl   -0.00122   -0.00995   -0.50238
 73 Cl    0.00122   -0.00995   -0.50237
 74 Cl   -0.00057    0.01010    0.50694
 75 Cl    0.00055    0.01010    0.50696

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.890770    0.014361   10.002230    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.591037    1.851192   11.249981    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201236    1.851204   11.273031    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.279439   -0.012526   10.006182    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278448   -0.009675   12.594531    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202623    1.850303   13.923007    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.578754    1.850470   13.907812    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893134    0.009506   12.590798    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.891457    0.003901   15.222413    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583073    1.850501   16.540757    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201546    1.850240   16.544225    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.279129   -0.003902   15.227307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.276081    0.000257   17.849664    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204584    1.854420   19.166602    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586781    1.850540   19.163825    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896512   -0.000607   17.850799    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.900737    0.000041   20.471968    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585828    1.850614   21.792526    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.203944    1.860253   21.798885    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277194    0.000196   20.470670    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.275603   -0.000707   23.119636    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.204884    1.862998   24.386597    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586115    1.850472   24.410459    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.889683    0.000410   23.080639    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.892116    3.688431   10.006222    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.580421    5.552190   11.249944    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207297    5.551094   11.312381    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.280780    3.715310   10.002194    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278319    3.710506   12.590788    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.196114    5.551457   13.921752    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.592591    5.551465   13.907804    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893015    3.691325   12.594539    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892236    3.697096   15.227302    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588191    5.551496   16.540758    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200262    5.552109   16.543104    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279895    3.704899   15.222416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.274811    3.700392   17.850805    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.205335    5.547581   19.171474    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584520    5.551536   19.163829    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895245    3.701256   17.849662    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894203    3.701194   20.470667    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585584    5.551631   21.792527    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203815    5.541913   21.802634    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.270670    3.701038   20.471985    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.281820    3.701408   23.080641    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.206221    5.537201   24.390597    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585261    5.551477   24.410459    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895857    3.700292   23.119634    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815191    1.850092   11.312378    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511723    0.000016    9.982358    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511374   -0.000119   12.600794    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.826246    1.850454   13.921767    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822006    1.851108   16.543110    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512331   -0.000042   15.230085    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508621   -0.000002   17.853075    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.816962    1.846577   19.171481    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818559    1.840916   21.802634    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.504269    0.000030   20.485844    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.516679   -0.000695   23.142828    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.816147    1.836165   24.390574    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.821247    5.552205   11.273032    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510861    3.701033    9.982357    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511130    3.700872   12.600792    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819730    5.551306   13.923007    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820726    5.551241   16.544226    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510041    3.700961   15.230081    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513712    3.701002   17.853075    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.817725    5.555423   19.166611    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.818442    5.561250   21.798886    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.518134    3.701035   20.485851    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505785    3.700307   23.142857    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.817488    5.564028   24.386571    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.290220    3.696531   26.008001    ( 0.0000,  0.0000,  0.0000)
  73 Cl     2.880987   -0.004468   26.008022    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.806170    1.854986    8.385756    ( 0.0000,  0.0000,  0.0000)
  75 Cl     4.216135    5.555986    8.385781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:05:34 -5601.152077  -2.46
iter:   2 23:06:56 -5600.788212  -2.58  -2.27
iter:   3 23:08:11 -5600.768057c -3.04  -2.41
iter:   4 23:09:28 -5600.078115  -3.57  -2.38
iter:   5 23:10:45 -5600.024274  -4.09  -2.88
iter:   6 23:12:05 -5600.019237c -4.40  -3.17
iter:   7 23:13:38 -5600.018142c -4.52  -3.28
iter:   8 23:14:51 -5600.016284c -5.45  -3.49
iter:   9 23:16:04 -5600.015360c -5.16  -3.63
iter:  10 23:17:36 -5600.016098c -5.75  -3.87
iter:  11 23:19:05 -5600.015237c -5.98  -3.74
iter:  12 23:20:30 -5600.015075c -5.94  -3.95
iter:  13 23:21:54 -5600.014988c -6.60  -4.23c
iter:  14 23:23:21 -5600.014928c -6.75  -4.28c
iter:  15 23:24:43 -5600.014951c -6.41  -4.38c
iter:  16 23:26:00 -5600.014957c -7.48c -4.64c

Converged after 16 iterations.

Dipole moment: (-83.514491, 0.359489, -0.002421) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3291764.330143)

Kinetic:       +529.435240
Potential:     -589.002119
External:        +0.000000
XC:            -5539.074974
Entropy (-ST):   -0.704375
Local:           -1.020916
--------------------------
Free energy:   -5600.367144
Extrapolated:  -5600.014957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.49564    1.43689
  0   409      0.62404    0.82811
  0   410      0.69857    0.50228
  0   411      0.74555    0.34661

  1   408      0.25168    1.93391
  1   409      0.28386    1.90996
  1   410      0.32744    1.86411
  1   411      0.46763    1.54302


Fermi level: 0.58931

No gap

Forces in eV/Ang:
  0 Cu    0.00884   -0.09701   -0.00818
  1 Cu    0.10811   -0.00104   -0.00468
  2 Cu   -0.03608   -0.00083    0.01855
  3 Cu   -0.00332    0.08943   -0.01232
  4 Cu    0.00087    0.06606   -0.05867
  5 Cu   -0.01119    0.00114    0.02815
  6 Cu    0.03201    0.00073    0.01185
  7 Cu    0.00015   -0.06420   -0.03708
  8 Cu    0.00497   -0.00860   -0.01892
  9 Cu   -0.00166   -0.00022    0.01072
 10 Cu    0.00553    0.00440    0.04594
 11 Cu   -0.00290    0.00781   -0.05818
 12 Cu    0.00562   -0.00444   -0.04494
 13 Cu   -0.00278   -0.00777    0.05846
 14 Cu   -0.00357    0.00021    0.04811
 15 Cu   -0.00060    0.00556   -0.00232
 16 Cu   -0.01628   -0.00111    0.00146
 17 Cu   -0.00026   -0.00116    0.10640
 18 Cu    0.00063   -0.06627    0.05891
 19 Cu   -0.01132   -0.00117   -0.02828
 20 Cu   -0.03448    0.00085   -0.01509
 21 Cu   -0.00413   -0.08944    0.01512
 22 Cu   -0.00246    0.00268    0.10318
 23 Cu   -0.06457    0.00182   -0.05153
 24 Cu    0.00378    0.08957   -0.01246
 25 Cu   -0.10768   -0.00104   -0.00453
 26 Cu    0.06523   -0.00186    0.05431
 27 Cu   -0.00840   -0.09687   -0.00804
 28 Cu    0.00027   -0.06417   -0.03708
 29 Cu    0.01729    0.00113   -0.00162
 30 Cu   -0.03172    0.00073    0.01186
 31 Cu   -0.00050    0.06609   -0.05867
 32 Cu    0.00318    0.00783   -0.05817
 33 Cu    0.00197   -0.00022    0.01071
 34 Cu    0.00100   -0.00552    0.00320
 35 Cu   -0.00464   -0.00858   -0.01893
 36 Cu    0.00092    0.00557   -0.00230
 37 Cu   -0.00438    0.00856    0.01919
 38 Cu    0.00384    0.00023    0.04810
 39 Cu   -0.00530   -0.00443   -0.04496
 40 Cu    0.01170   -0.00117   -0.02828
 41 Cu    0.00039   -0.00117    0.10639
 42 Cu    0.00001    0.06440    0.03717
 43 Cu    0.01663   -0.00111    0.00148
 44 Cu    0.06495    0.00182   -0.05153
 45 Cu   -0.00920    0.09686    0.01077
 46 Cu    0.00215    0.00275    0.10318
 47 Cu    0.03479    0.00085   -0.01498
 48 Cu   -0.06476   -0.00187    0.05432
 49 Cu   -0.00237   -0.00267   -0.10182
 50 Cu   -0.00023    0.00116   -0.10637
 51 Cu   -0.01693    0.00113   -0.00159
 52 Cu   -0.00067   -0.00552    0.00322
 53 Cu   -0.00369   -0.00022   -0.04865
 54 Cu   -0.00183    0.00022   -0.00999
 55 Cu    0.00471    0.00859    0.01918
 56 Cu    0.00036    0.06443    0.03716
 57 Cu    0.03144   -0.00073   -0.01242
 58 Cu    0.10620    0.00103    0.00669
 59 Cu    0.00945    0.09696    0.01088
 60 Cu    0.03637   -0.00083    0.01845
 61 Cu    0.00225   -0.00281   -0.10182
 62 Cu    0.00040    0.00119   -0.10637
 63 Cu    0.01159    0.00114    0.02816
 64 Cu   -0.00521    0.00439    0.04596
 65 Cu    0.00396   -0.00022   -0.04864
 66 Cu    0.00214    0.00022   -0.00998
 67 Cu    0.00304   -0.00780    0.05844
 68 Cu   -0.00031   -0.06630    0.05890
 69 Cu   -0.03113   -0.00073   -0.01243
 70 Cu   -0.10582    0.00103    0.00654
 71 Cu    0.00441   -0.08954    0.01524
 72 Cl    0.00694   -0.01143   -0.31140
 73 Cl   -0.00694   -0.01143   -0.31140
 74 Cl   -0.00645    0.01145    0.30575
 75 Cl    0.00642    0.01145    0.30577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.901440   -0.005787    9.990921    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.614733    1.851648   11.258102    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.189813    1.851337   11.287948    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.270065    0.006024    9.994998    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276616    0.000249   12.576819    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.198519    1.850832   13.935707    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584679    1.850742   13.916883    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895126   -0.000437   12.577104    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893131    0.002343   15.216318    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582011    1.850506   16.544697    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201786    1.851352   16.556860    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277722   -0.002783   15.214273    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.276373   -0.000840   17.837513    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203183    1.853339   19.180133    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586209    1.850812   19.175158    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.897825    0.000625   17.848138    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899326   -0.000251   20.467876    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585730    1.850595   21.818310    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202109    1.850389   21.816570    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.273130   -0.000329   20.458235    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.264122   -0.000843   23.103862    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.195500    1.844253   24.396979    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585276    1.850829   24.445433    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.877699    0.000531   23.072404    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.901512    3.706993    9.995023    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.556798    5.552644   11.258055    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.219151    5.550973   11.320308    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.270131    3.695175    9.990900    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276382    3.700563   12.577095    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.197634    5.551746   13.926262    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586711    5.551738   13.916867    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894904    3.701248   12.576826    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893691    3.698218   15.214266    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.589292    5.551501   16.544696    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.198948    5.550862   16.546273    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278269    3.703343   15.216321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.273538    3.701624   17.848149    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203711    5.549103   19.178070    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585136    5.551806   19.175161    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894993    3.700160   17.837509    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.898296    3.700668   20.458234    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585727    5.551606   21.818310    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.201882    5.551791   21.816297    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.272128    3.700746   20.467894    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.293849    3.701529   23.072419    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.195564    5.557531   24.401083    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586079    5.551848   24.445433    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.907397    3.700154   23.103869    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.803388    1.849970   11.320318    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.510894   -0.000335    9.946786    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511272   -0.000101   12.574714    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824774    1.850744   13.926280    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823361    1.849861   16.546284    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511767   -0.000315   15.219191    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.507545   -0.000008   17.849481    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818633    1.848102   19.178077    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820540    1.850793   21.816295    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510089   -0.000244   20.477081    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.540622   -0.001150   23.133989    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.826805    1.856499   24.401073    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.832730    5.552340   11.287940    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511693    3.700653    9.946786    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511280    3.700896   12.574714    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823865    5.551834   13.935708    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820527    5.552353   16.556863    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510651    3.700691   15.219187    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514829    3.700996   17.849484    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819173    5.554340   19.180142    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820326    5.551387   21.816571    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512360    3.700761   20.477097    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.481901    3.699853   23.134028    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.826876    5.545279   24.396964    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.290054    3.695171   25.939336    ( 0.0000,  0.0000,  0.0000)
  73 Cl     2.881153   -0.005828   25.939358    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.806091    1.856366    8.455046    ( 0.0000,  0.0000,  0.0000)
  75 Cl     4.216211    5.557365    8.455072    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:28:02 -5601.952294  -2.20
iter:   2 23:29:21 -5600.739180  -2.38  -2.17
iter:   3 23:30:40 -5600.218117  -3.25  -2.44
iter:   4 23:31:56 -5600.486208  -3.53  -2.73
iter:   5 23:33:14 -5600.109492c -3.78  -2.51
iter:   6 23:34:33 -5600.102578c -4.15  -3.04
iter:   7 23:36:12 -5600.097408c -4.30  -3.11
iter:   8 23:37:42 -5600.095212c -5.31  -3.38
iter:   9 23:39:01 -5600.093543c -4.74  -3.47
iter:  10 23:40:15 -5600.093991c -5.70  -3.68
iter:  11 23:41:38 -5600.094139c -5.78  -3.65
iter:  12 23:43:03 -5600.092564c -5.38  -3.62
iter:  13 23:44:32 -5600.092495c -5.98  -4.04c
iter:  14 23:46:11 -5600.092344c -6.56  -4.09c
iter:  15 23:47:31 -5600.092317c -6.75  -4.15c
iter:  16 23:48:50 -5600.092392c -5.93  -4.18c
iter:  17 23:50:32 -5600.092416c -6.78  -4.48c
iter:  18 23:51:47 -5600.092354c -7.07  -4.26c
iter:  19 23:53:04 -5600.092291c -6.55  -4.49c
iter:  20 23:54:29 -5600.092291c -8.18c -4.82c

Converged after 20 iterations.

Dipole moment: (-83.033247, 0.620058, -0.002874) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3291764.330143)

Kinetic:       +533.004409
Potential:     -591.709154
External:        +0.000000
XC:            -5539.999583
Entropy (-ST):   -0.702503
Local:           -1.036711
--------------------------
Free energy:   -5600.443542
Extrapolated:  -5600.092291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.62069    1.39733
  0   409      0.74269    0.81272
  0   410      0.81306    0.50599
  0   411      0.86625    0.33190

  1   408      0.36544    1.93500
  1   409      0.39747    1.91154
  1   410      0.44030    1.86739
  1   411      0.58034    1.55269


Fermi level: 0.70479

No gap

Forces in eV/Ang:
  0 Cu   -0.08108   -0.03274    0.07335
  1 Cu    0.01585   -0.00667   -0.08125
  2 Cu    0.02690   -0.00360   -0.08698
  3 Cu    0.08029    0.03087    0.06183
  4 Cu    0.02192    0.05563    0.03450
  5 Cu    0.01634   -0.00350   -0.06409
  6 Cu    0.01311   -0.00127   -0.06627
  7 Cu   -0.02075   -0.05063    0.04420
  8 Cu   -0.00384   -0.00636    0.02397
  9 Cu    0.00664   -0.00055   -0.01445
 10 Cu    0.01108   -0.00143   -0.02058
 11 Cu    0.00632    0.00957    0.00165
 12 Cu    0.01085    0.00128    0.01977
 13 Cu    0.00645   -0.00978   -0.00401
 14 Cu   -0.00273   -0.00223   -0.00585
 15 Cu   -0.01506    0.00015    0.02508
 16 Cu   -0.02412   -0.00016    0.04959
 17 Cu    0.00039   -0.00235   -0.01217
 18 Cu    0.02169   -0.05723   -0.03593
 19 Cu    0.01569    0.00345    0.06111
 20 Cu    0.02900    0.00364    0.09303
 21 Cu    0.07907   -0.03188   -0.05747
 22 Cu    0.00311    0.00258   -0.07823
 23 Cu   -0.03550    0.00248   -0.04341
 24 Cu   -0.07984    0.03089    0.06182
 25 Cu   -0.01553   -0.00666   -0.08097
 26 Cu    0.03624   -0.00256    0.04696
 27 Cu    0.08151   -0.03269    0.07332
 28 Cu    0.02126   -0.05058    0.04423
 29 Cu    0.02486    0.00023   -0.05270
 30 Cu   -0.01281   -0.00127   -0.06624
 31 Cu   -0.02146    0.05569    0.03449
 32 Cu   -0.00605    0.00960    0.00168
 33 Cu   -0.00631   -0.00056   -0.01444
 34 Cu    0.01581   -0.00001   -0.02584
 35 Cu    0.00416   -0.00633    0.02396
 36 Cu    0.01541    0.00016    0.02508
 37 Cu    0.00449    0.00652   -0.02615
 38 Cu    0.00298   -0.00219   -0.00587
 39 Cu   -0.01043    0.00128    0.01976
 40 Cu   -0.01506    0.00345    0.06107
 41 Cu   -0.00019   -0.00233   -0.01217
 42 Cu    0.02098    0.05217   -0.04562
 43 Cu    0.02447   -0.00016    0.04962
 44 Cu    0.03562    0.00247   -0.04337
 45 Cu    0.08027    0.03376   -0.06902
 46 Cu   -0.00341    0.00265   -0.07823
 47 Cu   -0.02887    0.00365    0.09299
 48 Cu   -0.03591   -0.00256    0.04699
 49 Cu    0.00323   -0.00257    0.08154
 50 Cu    0.00046    0.00234    0.01346
 51 Cu   -0.02449    0.00023   -0.05270
 52 Cu   -0.01547    0.00000   -0.02583
 53 Cu   -0.00293    0.00224    0.00322
 54 Cu    0.00646    0.00057    0.01469
 55 Cu   -0.00417    0.00656   -0.02616
 56 Cu   -0.02050    0.05223   -0.04559
 57 Cu    0.01339    0.00128    0.06346
 58 Cu    0.01284    0.00667    0.08536
 59 Cu   -0.08002    0.03379   -0.06908
 60 Cu   -0.02676   -0.00361   -0.08695
 61 Cu   -0.00331   -0.00265    0.08154
 62 Cu   -0.00020    0.00235    0.01345
 63 Cu   -0.01570   -0.00349   -0.06406
 64 Cu   -0.01065   -0.00144   -0.02056
 65 Cu    0.00318    0.00220    0.00324
 66 Cu   -0.00615    0.00057    0.01468
 67 Cu   -0.00618   -0.00982   -0.00404
 68 Cu   -0.02127   -0.05730   -0.03591
 69 Cu   -0.01308    0.00128    0.06342
 70 Cu   -0.01274    0.00666    0.08511
 71 Cu   -0.07878   -0.03189   -0.05749
 72 Cl   -0.00256   -0.01459   -0.06882
 73 Cl    0.00255   -0.01459   -0.06883
 74 Cl    0.00258    0.01461    0.06173
 75 Cl   -0.00264    0.01461    0.06174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.894153   -0.009677    9.997450    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.617156    1.851032   11.250699    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.191925    1.851001   11.280265    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277327    0.009674   10.000437    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278626    0.005916   12.579410    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.199912    1.850520   13.930112    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586154    1.850632   13.910940    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893232   -0.005630   12.580772    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892832    0.001678   15.218359    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582601    1.850453   16.543477    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202847    1.851260   16.555394    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278268   -0.001831   15.213924    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277415   -0.000761   17.838920    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203742    1.852368   19.180275    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585928    1.850611   19.175040    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896446    0.000687   17.850417    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896980   -0.000277   20.472427    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585763    1.850371   21.818152    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204098    1.844572   21.813843    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.274463   -0.000022   20.463558    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.266431   -0.000503   23.112087    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202646    1.840500   24.391923    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585538    1.851088   24.439357    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.873863    0.000771   23.067963    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894294    3.710646   10.000460    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.554408    5.552030   11.250679    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.223051    5.550726   11.325075    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277459    3.691290    9.997427    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278326    3.695374   12.580765    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.200054    5.551779   13.921431    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585267    5.551628   13.910927    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892939    3.706920   12.579416    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893173    3.699173   15.213921    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.588735    5.551448   16.543477    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.200399    5.550813   16.543942    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278602    3.702681   15.218361    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.274952    3.701687   17.850428    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204075    5.549781   19.175842    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585443    5.551609   19.175042    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893993    3.700240   17.838915    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.897024    3.700976   20.463552    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585714    5.551383   21.818153    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.203799    5.557128   21.812493    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.274508    3.700720   20.472447    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.297697    3.701768   23.067981    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202775    5.561524   24.394933    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585787    5.552114   24.439357    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.905102    3.700496   23.112090    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.799521    1.849722   11.325088    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511169   -0.000593    9.953153    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511312    0.000122   12.574983    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822390    1.850776   13.921450    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821945    1.849813   16.543954    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511467   -0.000112   15.219075    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.508117    0.000046   17.850737    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818301    1.848783   19.175847    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.818670    1.856137   21.812495    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511585   -0.000133   20.482769    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.542769   -0.000533   23.141754    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819619    1.860495   24.394918    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.830633    5.552002   11.280259    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511411    3.700386    9.953153    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511267    3.701120   12.574982    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822534    5.551523   13.930116    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819508    5.552259   16.555399    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510976    3.700890   15.219073    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514288    3.701050   17.850738    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818642    5.553365   19.180282    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.818378    5.545564   21.813845    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510894    3.700872   20.482781    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.479767    3.700468   23.141769    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819757    5.541524   24.391907    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.289805    3.693733   25.930141    ( 0.0000,  0.0000,  0.0000)
  73 Cl     2.881402   -0.007266   25.930162    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.806333    1.857807    8.463592    ( 0.0000,  0.0000,  0.0000)
  75 Cl     4.215963    5.558806    8.463619    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:56:49 -5600.424760  -3.07
iter:   2 23:58:13 -5600.206083  -3.16  -2.56
iter:   3 23:59:31 -5600.125202c -4.32  -2.88
iter:   4 00:00:51 -5600.119110c -5.17  -3.26
iter:   5 00:02:11 -5600.116004c -4.84  -3.37
iter:   6 00:03:39 -5600.115377c -5.60  -3.65
iter:   7 00:05:00 -5600.115132c -5.70  -3.84
iter:   8 00:06:13 -5600.115020c -6.36  -3.95
iter:   9 00:07:35 -5600.115083c -5.78  -4.06c
iter:  10 00:08:48 -5600.115015c -6.85  -4.29c
iter:  11 00:10:04 -5600.114980c -6.78  -4.31c
iter:  12 00:11:24 -5600.114953c -6.25  -4.34c
iter:  13 00:12:46 -5600.114983c -7.05  -4.68c
iter:  14 00:14:06 -5600.114931c -7.28  -4.85c
iter:  15 00:15:51 -5600.114923c -8.06c -4.91c

Converged after 15 iterations.

Dipole moment: (-83.498722, 0.655139, -0.001165) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3291764.330143)

Kinetic:       +533.544401
Potential:     -592.102314
External:        +0.000000
XC:            -5540.162011
Entropy (-ST):   -0.702017
Local:           -1.043991
--------------------------
Free energy:   -5600.465931
Extrapolated:  -5600.114923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.61985    1.39977
  0   409      0.74245    0.81261
  0   410      0.81231    0.50782
  0   411      0.86718    0.32860

  1   408      0.36432    1.93554
  1   409      0.39713    1.91161
  1   410      0.44163    1.86540
  1   411      0.58062    1.55078


Fermi level: 0.70452

No gap

Forces in eV/Ang:
  0 Cu   -0.03682   -0.03003    0.04826
  1 Cu    0.02439   -0.00309   -0.03521
  2 Cu   -0.00535   -0.00156   -0.05103
  3 Cu    0.03652    0.02609    0.04021
  4 Cu    0.00707    0.02111    0.01581
  5 Cu    0.00023   -0.00100   -0.04611
  6 Cu    0.01531    0.00044   -0.03519
  7 Cu   -0.00619   -0.02189    0.02448
  8 Cu   -0.00060   -0.00506    0.01135
  9 Cu    0.00361    0.00037   -0.01377
 10 Cu    0.00184    0.00008   -0.01781
 11 Cu    0.00092    0.00543   -0.00084
 12 Cu    0.00159   -0.00008    0.01602
 13 Cu    0.00095   -0.00557   -0.00125
 14 Cu   -0.00041   -0.00036    0.00080
 15 Cu   -0.00358   -0.00054    0.01738
 16 Cu   -0.01149   -0.00159    0.01242
 17 Cu    0.00062    0.00008   -0.01328
 18 Cu    0.00684   -0.02149   -0.01609
 19 Cu    0.00001    0.00100    0.04499
 20 Cu   -0.00553    0.00155    0.05424
 21 Cu    0.03625   -0.02599   -0.03811
 22 Cu    0.00221    0.00302   -0.05523
 23 Cu   -0.01431    0.00123   -0.02485
 24 Cu   -0.03612    0.02618    0.04011
 25 Cu   -0.02413   -0.00310   -0.03503
 26 Cu    0.01458   -0.00126    0.02591
 27 Cu    0.03723   -0.02992    0.04835
 28 Cu    0.00657   -0.02189    0.02445
 29 Cu    0.01153    0.00159   -0.01399
 30 Cu   -0.01495    0.00045   -0.03515
 31 Cu   -0.00671    0.02112    0.01584
 32 Cu   -0.00061    0.00542   -0.00084
 33 Cu   -0.00327    0.00037   -0.01377
 34 Cu    0.00415    0.00055   -0.01911
 35 Cu    0.00092   -0.00507    0.01136
 36 Cu    0.00392   -0.00054    0.01738
 37 Cu    0.00098    0.00520   -0.01333
 38 Cu    0.00072   -0.00037    0.00080
 39 Cu   -0.00124   -0.00009    0.01602
 40 Cu    0.00039    0.00101    0.04498
 41 Cu   -0.00033    0.00006   -0.01328
 42 Cu    0.00634    0.02228   -0.02472
 43 Cu    0.01182   -0.00159    0.01239
 44 Cu    0.01437    0.00123   -0.02481
 45 Cu    0.03696    0.02986   -0.04626
 46 Cu   -0.00232    0.00308   -0.05523
 47 Cu    0.00556    0.00155    0.05429
 48 Cu   -0.01431   -0.00126    0.02596
 49 Cu    0.00230   -0.00299    0.05713
 50 Cu    0.00064   -0.00008    0.01395
 51 Cu   -0.01119    0.00160   -0.01404
 52 Cu   -0.00381    0.00054   -0.01912
 53 Cu   -0.00042    0.00037   -0.00245
 54 Cu    0.00363   -0.00037    0.01260
 55 Cu   -0.00068    0.00519   -0.01333
 56 Cu   -0.00602    0.02228   -0.02474
 57 Cu    0.01593   -0.00044    0.03389
 58 Cu    0.02420    0.00308    0.03768
 59 Cu   -0.03674    0.02993   -0.04621
 60 Cu    0.00547   -0.00156   -0.05109
 61 Cu   -0.00223   -0.00309    0.05713
 62 Cu   -0.00031   -0.00007    0.01395
 63 Cu    0.00017   -0.00101   -0.04610
 64 Cu   -0.00149    0.00008   -0.01781
 65 Cu    0.00074    0.00038   -0.00244
 66 Cu   -0.00329   -0.00037    0.01259
 67 Cu   -0.00065   -0.00557   -0.00126
 68 Cu   -0.00653   -0.02149   -0.01611
 69 Cu   -0.01557   -0.00045    0.03385
 70 Cu   -0.02414    0.00308    0.03753
 71 Cu   -0.03604   -0.02605   -0.03805
 72 Cl   -0.00280   -0.01501   -0.04810
 73 Cl    0.00277   -0.01501   -0.04816
 74 Cl    0.00271    0.01507    0.04641
 75 Cl   -0.00278    0.01507    0.04638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.879993   -0.017234   10.010134    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.621863    1.849835   11.236317    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.196030    1.850346   11.265338    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.291437    0.016766   10.011005    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.282533    0.016927   12.584445    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202617    1.849915   13.919241    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.589019    1.850419   13.899393    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889552   -0.015721   12.587898    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892250    0.000388   15.222324    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583746    1.850351   16.541108    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.204909    1.851079   16.552547    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.279329    0.000019   15.213248    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279440   -0.000607   17.841654    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204827    1.850482   19.180553    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585381    1.850219   19.174812    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893765    0.000807   17.854846    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.892423   -0.000328   20.481270    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585828    1.849936   21.817846    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.207962    1.833270   21.808544    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277053    0.000576   20.473899    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.270918    0.000159   23.128066    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.216529    1.833207   24.382099    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586048    1.851591   24.427552    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.866410    0.001238   23.059334    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.880269    3.717743   10.011024    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.549765    5.550835   11.236349    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.230630    5.550245   11.334338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.291698    3.683742   10.010107    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.282104    3.685294   12.587896    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204757    5.551844   13.912045    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.582461    5.551414   13.899386    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889121    3.717942   12.584448    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892166    3.701028   15.213249    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587653    5.551346   16.541109    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203218    5.550718   16.539413    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279248    3.701397   15.222324    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277699    3.701809   17.854857    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204782    5.551098   19.171514    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586040    5.551225   19.174811    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.892050    3.700394   17.841646    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894553    3.701573   20.473886    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585689    5.550951   21.817847    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207524    5.567497   21.805104    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279134    3.700668   20.481295    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.305174    3.702233   23.059358    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.216785    5.569282   24.382986    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585219    5.552632   24.427552    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.900642    3.701159   23.128062    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.792006    1.849240   11.334357    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511702   -0.001094    9.965523    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511388    0.000555   12.575504    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.817760    1.850840   13.912066    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819193    1.849720   16.539427    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510884    0.000280   15.218849    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509227    0.000150   17.853177    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.817657    1.850108   19.171516    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.815035    1.866518   21.805111    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.514493    0.000082   20.493821    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.546940    0.000664   23.156842    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.805656    1.868260   24.382960    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.826558    5.551346   11.265335    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510863    3.699868    9.965524    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511241    3.701555   12.575503    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819948    5.550918   13.919250    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817529    5.552077   16.552556    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511609    3.701275   15.218852    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513238    3.701155   17.853176    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.817610    5.551472   19.180554    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.814595    5.534249   21.808549    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.508046    3.701087   20.493826    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.475619    3.701663   23.156809    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.805926    5.534228   24.382080    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.289319    3.690940   25.912277    ( 0.0000,  0.0000,  0.0000)
  73 Cl     2.881885   -0.010060   25.912295    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.806804    1.860608    8.480196    ( 0.0000,  0.0000,  0.0000)
  75 Cl     4.215480    5.561606    8.480225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:18:07 -5601.267274  -2.49
iter:   2 00:19:20 -5600.478922  -2.58  -2.27
iter:   3 00:20:37 -5600.153581  -3.74  -2.58
iter:   4 00:21:49 -5600.143844c -4.56  -3.01
iter:   5 00:23:12 -5600.126837c -4.33  -3.06
iter:   6 00:24:47 -5600.124688c -4.87  -3.31
iter:   7 00:26:05 -5600.123344c -5.05  -3.53
iter:   8 00:27:29 -5600.123014c -5.70  -3.66
iter:   9 00:28:50 -5600.123523c -5.08  -3.73
iter:  10 00:30:12 -5600.123029c -6.34  -3.96
iter:  11 00:31:24 -5600.122749c -6.08  -4.06c
iter:  12 00:32:47 -5600.122611c -5.67  -4.10c
iter:  13 00:34:10 -5600.122666c -6.62  -4.34c
iter:  14 00:35:26 -5600.122556c -6.78  -4.50c
iter:  15 00:36:58 -5600.122543c -7.81c -4.61c

Converged after 15 iterations.

Dipole moment: (-84.341838, 0.723055, 0.001904) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3291764.330143)

Kinetic:       +535.201879
Potential:     -593.418575
External:        +0.000000
XC:            -5540.525201
Entropy (-ST):   -0.701149
Local:           -1.030071
--------------------------
Free energy:   -5600.473117
Extrapolated:  -5600.122543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.61877    1.40468
  0   409      0.74273    0.81168
  0   410      0.81161    0.51081
  0   411      0.86956    0.32237

  1   408      0.36254    1.93669
  1   409      0.39696    1.91183
  1   410      0.44479    1.86150
  1   411      0.58169    1.54738


Fermi level: 0.70462

No gap

Forces in eV/Ang:
  0 Cu    0.05276   -0.02555   -0.00103
  1 Cu    0.04161    0.00401    0.05569
  2 Cu   -0.07000    0.00222    0.01760
  3 Cu   -0.05224    0.01694   -0.00278
  4 Cu   -0.01902   -0.04528   -0.01943
  5 Cu   -0.03213    0.00397   -0.01242
  6 Cu    0.02409    0.00367    0.02429
  7 Cu    0.01940    0.03367   -0.01274
  8 Cu    0.00589   -0.00182   -0.01389
  9 Cu   -0.00172    0.00217   -0.01058
 10 Cu   -0.01587    0.00323   -0.01078
 11 Cu   -0.00969   -0.00312   -0.00722
 12 Cu   -0.01617   -0.00296    0.00730
 13 Cu   -0.00983    0.00317    0.00573
 14 Cu    0.00406    0.00320    0.01522
 15 Cu    0.01799   -0.00158    0.00164
 16 Cu    0.01107   -0.00406   -0.06320
 17 Cu    0.00103    0.00490   -0.01768
 18 Cu   -0.01915    0.04705    0.02166
 19 Cu   -0.03163   -0.00390    0.01476
 20 Cu   -0.07446   -0.00230   -0.01925
 21 Cu   -0.05053   -0.01449    0.00139
 22 Cu    0.00064    0.00394   -0.01122
 23 Cu    0.02957   -0.00128    0.01810
 24 Cu    0.05232    0.01723   -0.00285
 25 Cu   -0.04152    0.00397    0.05558
 26 Cu   -0.03013    0.00138   -0.02198
 27 Cu   -0.05260   -0.02527   -0.00092
 28 Cu   -0.01930    0.03359   -0.01285
 29 Cu   -0.01241    0.00391    0.06480
 30 Cu   -0.02353    0.00371    0.02437
 31 Cu    0.01917   -0.04535   -0.01934
 32 Cu    0.01006   -0.00320   -0.00727
 33 Cu    0.00208    0.00217   -0.01057
 34 Cu   -0.01775    0.00133   -0.00507
 35 Cu   -0.00559   -0.00190   -0.01384
 36 Cu   -0.01763   -0.00160    0.00164
 37 Cu   -0.00605    0.00186    0.01229
 38 Cu   -0.00364    0.00307    0.01524
 39 Cu    0.01638   -0.00298    0.00734
 40 Cu    0.03156   -0.00388    0.01482
 41 Cu   -0.00058    0.00480   -0.01769
 42 Cu   -0.01935   -0.03535    0.01501
 43 Cu   -0.01073   -0.00403   -0.06333
 44 Cu   -0.02955   -0.00127    0.01814
 45 Cu   -0.05083    0.02280   -0.00040
 46 Cu   -0.00031    0.00396   -0.01122
 47 Cu    0.07436   -0.00230   -0.01900
 48 Cu    0.03033    0.00139   -0.02190
 49 Cu    0.00065   -0.00389    0.01100
 50 Cu    0.00098   -0.00489    0.01732
 51 Cu    0.01273    0.00395    0.06467
 52 Cu    0.01809    0.00130   -0.00509
 53 Cu    0.00440   -0.00320   -0.01497
 54 Cu   -0.00132   -0.00220    0.00675
 55 Cu    0.00634    0.00177    0.01234
 56 Cu    0.01939   -0.03546    0.01491
 57 Cu    0.02532   -0.00371   -0.02269
 58 Cu    0.04691   -0.00404   -0.05597
 59 Cu    0.05084    0.02303   -0.00031
 60 Cu    0.07014    0.00222    0.01737
 61 Cu   -0.00022   -0.00402    0.01099
 62 Cu   -0.00050   -0.00488    0.01735
 63 Cu    0.03207    0.00394   -0.01245
 64 Cu    0.01608    0.00326   -0.01082
 65 Cu   -0.00396   -0.00307   -0.01501
 66 Cu    0.00170   -0.00220    0.00675
 67 Cu    0.01020    0.00326    0.00578
 68 Cu    0.01924    0.04714    0.02158
 69 Cu   -0.02480   -0.00374   -0.02278
 70 Cu   -0.04701   -0.00400   -0.05584
 71 Cu    0.05046   -0.01472    0.00143
 72 Cl   -0.00529   -0.01690   -0.03225
 73 Cl    0.00526   -0.01690   -0.03239
 74 Cl    0.00526    0.01699    0.03905
 75 Cl   -0.00535    0.01699    0.03893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885536   -0.019502   10.008682    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.625726    1.850250   11.241998    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.189839    1.850570   11.268383    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.285991    0.018334   10.009575    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.280704    0.013034   12.581851    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.199764    1.850288   13.919577    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.590925    1.850730   13.902475    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891402   -0.012796   12.585839    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892816    0.000275   15.220713    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583488    1.850527   16.540619    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203540    1.851388   16.552433    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278444   -0.000309   15.212202    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278053   -0.000893   17.841526    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203929    1.850819   19.181533    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585712    1.850507   19.176474    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895406    0.000726   17.854547    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893549   -0.000651   20.475568    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585899    1.850346   21.817555    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.206124    1.837323   21.811329    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.274248    0.000209   20.473794    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.264350   -0.000072   23.124783    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.211232    1.831836   24.383335    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586027    1.851876   24.428961    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.868745    0.001110   23.061017    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.885715    3.719334   10.009588    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.545907    5.551247   11.242018    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.228237    5.550382   11.332296    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.286163    3.681496   10.008666    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.280257    3.688212   12.585828    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203520    5.552154   13.917928    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.580595    5.551728   13.902473    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890958    3.714044   12.581861    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893078    3.700693   15.212199    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587937    5.551522   16.540620    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201586    5.550776   16.539473    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278702    3.701277   15.220717    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276083    3.701726   17.854558    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204196    5.551210   19.173047    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585740    5.551502   19.176475    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893448    3.700107   17.841521    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.897345    3.701208   20.473786    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585651    5.551353   21.817555    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205677    5.564419   21.807357    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278030    3.700347   20.475583    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.302841    3.702106   23.061044    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.211403    5.571330   24.384239    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585269    5.552917   24.428961    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.907202    3.700928   23.124799    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.794412    1.849377   11.332321    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511680   -0.001374    9.964031    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511454    0.000145   12.575741    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819018    1.851153   13.917939    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820848    1.849776   16.539485    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511244   -0.000007   15.217257    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509001   -0.000028   17.853379    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818264    1.850213   19.173054    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.816881    1.863431   21.807356    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.516488   -0.000232   20.490911    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.551263    0.000246   23.151059    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.811035    1.870325   24.384222    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.832761    5.551570   11.268362    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510919    3.699578    9.964032    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511211    3.701146   12.575741    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822790    5.551289   13.919583    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818909    5.552388   16.552438    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511282    3.700998   15.217257    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513491    3.700977   17.853378    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818534    5.551816   19.181538    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.816435    5.538310   21.811327    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.506089    3.700770   20.490910    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.471290    3.701249   23.151040    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.811214    5.532839   24.383321    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.288937    3.689772   25.908235    ( 0.0000,  0.0000,  0.0000)
  73 Cl     2.882265   -0.011227   25.908243    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.807174    1.861782    8.484880    ( 0.0000,  0.0000,  0.0000)
  75 Cl     4.215103    5.562781    8.484900    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:39:06 -5600.146680  -3.66
iter:   2 00:40:24 -5600.152352  -4.38  -3.18
iter:   3 00:41:46 -5600.135091c -4.96  -3.14
iter:   4 00:43:23 -5600.131714c -5.81  -3.40
iter:   5 00:44:48 -5600.130267c -4.77  -3.52
iter:   6 00:46:20 -5600.129984c -5.93  -3.90
iter:   7 00:47:37 -5600.129992c -6.05  -3.99
iter:   8 00:49:06 -5600.129907c -6.60  -4.16c
iter:   9 00:50:27 -5600.129887c -6.90  -4.31c
iter:  10 00:51:42 -5600.129859c -7.24  -4.45c
iter:  11 00:53:04 -5600.129843c -7.37  -4.53c
iter:  12 00:54:30 -5600.129863c -7.65c -4.67c

Converged after 12 iterations.

Dipole moment: (-83.894744, 1.013186, 0.002384) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3291764.330143)

Kinetic:       +535.617434
Potential:     -593.755389
External:        +0.000000
XC:            -5540.613823
Entropy (-ST):   -0.701246
Local:           -1.027462
--------------------------
Free energy:   -5600.480487
Extrapolated:  -5600.129863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.62977    1.39873
  0   409      0.75248    0.81090
  0   410      0.82192    0.50805
  0   411      0.87925    0.32206

  1   408      0.37286    1.93624
  1   409      0.40696    1.91148
  1   410      0.45302    1.86323
  1   411      0.59081    1.54899


Fermi level: 0.71419

No gap

Forces in eV/Ang:
  0 Cu    0.00989   -0.01542    0.00673
  1 Cu    0.00674   -0.00144    0.02061
  2 Cu   -0.00809   -0.00153   -0.00330
  3 Cu   -0.00979    0.01107    0.00417
  4 Cu   -0.00325   -0.00516    0.00126
  5 Cu   -0.00431   -0.00025   -0.00818
  6 Cu    0.00116   -0.00042    0.00954
  7 Cu    0.00366    0.00302    0.00396
  8 Cu   -0.00278    0.00265   -0.00542
  9 Cu    0.00197   -0.00023   -0.00220
 10 Cu   -0.00282    0.00016   -0.01128
 11 Cu    0.00197   -0.00168   -0.00279
 12 Cu   -0.00291   -0.00021    0.00482
 13 Cu    0.00192    0.00145   -0.00183
 14 Cu    0.00126   -0.00023   -0.00177
 15 Cu    0.00133    0.00057   -0.00955
 16 Cu    0.00591   -0.00013   -0.01806
 17 Cu    0.00082    0.00051   -0.01102
 18 Cu   -0.00308    0.00468   -0.00180
 19 Cu   -0.00478    0.00025    0.00576
 20 Cu   -0.00920    0.00149    0.00244
 21 Cu   -0.01003   -0.01202   -0.00488
 22 Cu    0.00108    0.00307   -0.03302
 23 Cu    0.00158    0.00220   -0.01373
 24 Cu    0.00998    0.01122    0.00408
 25 Cu   -0.00656   -0.00144    0.02062
 26 Cu   -0.00223   -0.00219    0.01256
 27 Cu   -0.00969   -0.01527    0.00683
 28 Cu   -0.00343    0.00301    0.00396
 29 Cu   -0.00566    0.00012    0.01598
 30 Cu   -0.00083   -0.00042    0.00957
 31 Cu    0.00350   -0.00516    0.00126
 32 Cu   -0.00161   -0.00171   -0.00278
 33 Cu   -0.00164   -0.00023   -0.00220
 34 Cu   -0.00107   -0.00051    0.00310
 35 Cu    0.00311    0.00262   -0.00543
 36 Cu   -0.00101    0.00057   -0.00957
 37 Cu    0.00297   -0.00242    0.00119
 38 Cu   -0.00092   -0.00022   -0.00177
 39 Cu    0.00321   -0.00022    0.00481
 40 Cu    0.00499    0.00025    0.00579
 41 Cu   -0.00057    0.00047   -0.01102
 42 Cu   -0.00324   -0.00253   -0.00420
 43 Cu   -0.00561   -0.00012   -0.01810
 44 Cu   -0.00157    0.00221   -0.01373
 45 Cu   -0.00994    0.01627   -0.00739
 46 Cu   -0.00091    0.00310   -0.03302
 47 Cu    0.00914    0.00148    0.00261
 48 Cu    0.00243   -0.00219    0.01257
 49 Cu    0.00119   -0.00298    0.03567
 50 Cu    0.00084   -0.00052    0.01198
 51 Cu    0.00597    0.00012    0.01595
 52 Cu    0.00138   -0.00051    0.00307
 53 Cu    0.00133    0.00023   -0.00165
 54 Cu    0.00209    0.00022   -0.00318
 55 Cu   -0.00265   -0.00245    0.00118
 56 Cu    0.00339   -0.00254   -0.00421
 57 Cu    0.00163    0.00041   -0.01065
 58 Cu    0.00845    0.00145   -0.01994
 59 Cu    0.00996    0.01639   -0.00732
 60 Cu    0.00823   -0.00153   -0.00346
 61 Cu   -0.00087   -0.00308    0.03567
 62 Cu   -0.00053   -0.00051    0.01198
 63 Cu    0.00453   -0.00026   -0.00821
 64 Cu    0.00312    0.00017   -0.01127
 65 Cu   -0.00098    0.00023   -0.00165
 66 Cu   -0.00176    0.00022   -0.00319
 67 Cu   -0.00157    0.00147   -0.00184
 68 Cu    0.00326    0.00470   -0.00182
 69 Cu   -0.00133    0.00041   -0.01068
 70 Cu   -0.00848    0.00145   -0.01993
 71 Cu    0.01004   -0.01214   -0.00482
 72 Cl    0.00354   -0.01728    0.01311
 73 Cl   -0.00353   -0.01728    0.01303
 74 Cl   -0.00411    0.01732   -0.00475
 75 Cl    0.00405    0.01732   -0.00482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.887040   -0.021384   10.009672    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.626711    1.850113   11.244811    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.188301    1.850410   11.267915    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.284489    0.019631   10.010233    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.280166    0.011895   12.582031    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.198980    1.850291   13.918267    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591269    1.850716   13.903666    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891991   -0.012026   12.586372    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892533    0.000574   15.220030    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583718    1.850523   16.540185    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203049    1.851428   16.550833    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278592   -0.000540   15.211949    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277549   -0.000935   17.842329    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204070    1.851022   19.181222    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585906    1.850509   19.176296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895722    0.000762   17.853514    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894345   -0.000707   20.472885    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586007    1.850456   21.815770    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205606    1.838423   21.811108    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.273413    0.000206   20.474840    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.262638    0.000082   23.125150    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.209719    1.830455   24.382594    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586173    1.852275   24.424500    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.869344    0.001354   23.059656    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.887241    3.720653   10.010235    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.544945    5.551110   11.244832    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.227559    5.550140   11.333486    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.284684    3.679636   10.009668    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.279696    3.688981   12.586360    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202739    5.552208   13.920377    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.580295    5.551714   13.903669    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891527    3.712904   12.582043    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892975    3.700458   15.211947    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587748    5.551518   16.540186    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201303    5.550746   16.539712    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279027    3.701572   15.220033    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275807    3.701761   17.853522    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204501    5.550939   19.173213    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585590    5.551504   19.176297    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893990    3.700063   17.842323    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.898204    3.701205   20.474837    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585577    5.551458   21.815770    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205138    5.563691   21.806820    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277273    3.700292   20.472895    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.302243    3.702351   23.059684    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.209913    5.573279   24.383171    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585147    5.553320   24.424499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.908906    3.701082   23.125189    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.795116    1.849136   11.333513    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511840   -0.001762    9.968809    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511565    0.000034   12.577638    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819838    1.851207   13.920382    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821171    1.849745   16.539720    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511449   -0.000009   15.217031    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509250   -0.000025   17.853140    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818000    1.849938   19.173219    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.817439    1.862700   21.806816    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.516902   -0.000220   20.489601    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.552496    0.000385   23.148333    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.812528    1.872291   24.383163    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.834316    5.551411   11.267872    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510802    3.699177    9.968810    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511141    3.701037   12.577638    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823600    5.551291   13.918270    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819436    5.552429   16.550839    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511122    3.700997   15.217031    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513284    3.700979   17.853139    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818438    5.552023   19.181227    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.816976    5.539412   21.811104    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.505717    3.700782   20.489595    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.470051    3.701388   23.148316    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.812728    5.531442   24.382587    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.289291    3.687575   25.910116    ( 0.0000,  0.0000,  0.0000)
  73 Cl     2.881912   -0.013424   25.910113    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.806757    1.863985    8.484032    ( 0.0000,  0.0000,  0.0000)
  75 Cl     4.215512    5.564984    8.484042    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:56:32 -5600.224573  -3.92
iter:   2 00:57:50 -5600.489170  -3.50  -2.88
iter:   3 00:59:20 -5600.138826c -3.94  -2.54
iter:   4 01:00:46 -5600.132272c -5.39  -3.40
iter:   5 01:02:01 -5600.131776c -5.66  -3.77
iter:   6 01:03:24 -5600.131604c -6.39  -4.02c
iter:   7 01:04:38 -5600.131591c -6.28  -4.21c
iter:   8 01:06:03 -5600.131570c -7.16  -4.33c
iter:   9 01:07:18 -5600.131542c -7.07  -4.45c
iter:  10 01:08:34 -5600.131557c -6.93  -4.67c
iter:  11 01:09:50 -5600.131554c -8.08c -4.87c

Converged after 11 iterations.

Dipole moment: (-83.777815, 1.231549, -0.000767) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3291764.330143)

Kinetic:       +535.558987
Potential:     -593.666356
External:        +0.000000
XC:            -5540.636556
Entropy (-ST):   -0.701232
Local:           -1.037013
--------------------------
Free energy:   -5600.482170
Extrapolated:  -5600.131554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.62723    1.39855
  0   409      0.75004    0.81019
  0   410      0.81999    0.50560
  0   411      0.87595    0.32402

  1   408      0.37050    1.93611
  1   409      0.40481    1.91111
  1   410      0.45064    1.86298
  1   411      0.58882    1.54693


Fermi level: 0.71162

No gap

Forces in eV/Ang:
  0 Cu    0.00151   -0.01727    0.00434
  1 Cu    0.00165   -0.00225    0.00986
  2 Cu   -0.00105   -0.00190    0.00197
  3 Cu   -0.00114    0.01344    0.00399
  4 Cu    0.00058    0.00141    0.00250
  5 Cu    0.00186   -0.00028   -0.00034
  6 Cu   -0.00325   -0.00052    0.00450
  7 Cu    0.00029   -0.00256    0.00277
  8 Cu    0.00056    0.00008    0.00003
  9 Cu   -0.00128    0.00002    0.00339
 10 Cu    0.00101    0.00016   -0.00310
 11 Cu   -0.00017    0.00017    0.00199
 12 Cu    0.00109   -0.00015    0.00202
 13 Cu   -0.00019   -0.00035   -0.00275
 14 Cu    0.00009   -0.00012   -0.00216
 15 Cu    0.00058    0.00019   -0.00653
 16 Cu    0.00277    0.00031   -0.00877
 17 Cu   -0.00008    0.00032   -0.00944
 18 Cu    0.00058   -0.00136   -0.00268
 19 Cu    0.00228    0.00024    0.00048
 20 Cu   -0.00030    0.00191   -0.00121
 21 Cu   -0.00144   -0.01420   -0.00237
 22 Cu    0.00067    0.00306   -0.01700
 23 Cu   -0.00029    0.00285   -0.01507
 24 Cu    0.00135    0.01351    0.00395
 25 Cu   -0.00141   -0.00225    0.00994
 26 Cu    0.00062   -0.00286    0.01592
 27 Cu   -0.00130   -0.01720    0.00439
 28 Cu   -0.00004   -0.00253    0.00281
 29 Cu   -0.00262   -0.00027    0.00797
 30 Cu    0.00351   -0.00053    0.00450
 31 Cu   -0.00033    0.00143    0.00247
 32 Cu    0.00048    0.00018    0.00201
 33 Cu    0.00158    0.00002    0.00339
 34 Cu   -0.00041   -0.00021    0.00538
 35 Cu   -0.00025    0.00009    0.00001
 36 Cu   -0.00028    0.00019   -0.00655
 37 Cu   -0.00026    0.00008   -0.00096
 38 Cu    0.00022   -0.00010   -0.00217
 39 Cu   -0.00078   -0.00015    0.00202
 40 Cu   -0.00200    0.00024    0.00050
 41 Cu    0.00022    0.00029   -0.00944
 42 Cu   -0.00004    0.00249   -0.00303
 43 Cu   -0.00250    0.00030   -0.00878
 44 Cu    0.00032    0.00285   -0.01507
 45 Cu   -0.00160    0.01797   -0.00276
 46 Cu   -0.00059    0.00311   -0.01699
 47 Cu    0.00030    0.00190   -0.00114
 48 Cu   -0.00040   -0.00286    0.01593
 49 Cu    0.00077   -0.00302    0.01836
 50 Cu   -0.00002   -0.00029    0.00892
 51 Cu    0.00291   -0.00028    0.00798
 52 Cu    0.00070   -0.00021    0.00536
 53 Cu    0.00007    0.00011    0.00120
 54 Cu   -0.00123   -0.00001   -0.00484
 55 Cu    0.00057    0.00009   -0.00098
 56 Cu    0.00021    0.00252   -0.00301
 57 Cu   -0.00352    0.00053   -0.00510
 58 Cu    0.00060    0.00223   -0.00977
 59 Cu    0.00162    0.01802   -0.00274
 60 Cu    0.00119   -0.00189    0.00190
 61 Cu   -0.00052   -0.00312    0.01836
 62 Cu    0.00023   -0.00027    0.00892
 63 Cu   -0.00157   -0.00028   -0.00036
 64 Cu   -0.00072    0.00016   -0.00310
 65 Cu    0.00025    0.00009    0.00120
 66 Cu    0.00153   -0.00002   -0.00484
 67 Cu    0.00050   -0.00035   -0.00276
 68 Cu   -0.00042   -0.00139   -0.00267
 69 Cu    0.00376    0.00054   -0.00510
 70 Cu   -0.00054    0.00223   -0.00981
 71 Cu    0.00146   -0.01425   -0.00236
 72 Cl   -0.00144   -0.01807   -0.02065
 73 Cl    0.00145   -0.01807   -0.02070
 74 Cl    0.00103    0.01817    0.01920
 75 Cl   -0.00106    0.01817    0.01916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888431   -0.023125   10.010587    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.627621    1.849987   11.247413    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.186878    1.850262   11.267482    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.283099    0.020831   10.010841    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.279670    0.010842   12.582197    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.198255    1.850294   13.917056    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591587    1.850703   13.904767    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892536   -0.011315   12.586865    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892271    0.000851   15.219397    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583931    1.850519   16.539784    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202596    1.851464   16.549354    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278730   -0.000754   15.211716    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277082   -0.000975   17.843072    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204201    1.851210   19.180935    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586086    1.850511   19.176131    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.896015    0.000795   17.852558    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895081   -0.000758   20.470404    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586107    1.850558   21.814119    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205126    1.839440   21.810904    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.272641    0.000203   20.475809    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.261055    0.000224   23.125490    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.208319    1.829178   24.381909    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586309    1.852645   24.420373    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.869898    0.001579   23.058398    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.888653    3.721872   10.010833    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.544054    5.550983   11.247435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226931    5.549916   11.334586    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.283316    3.677914   10.010595    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.279177    3.689691   12.586852    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202017    5.552257   13.922642    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.580018    5.551701   13.904775    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892053    3.711850   12.582211    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892880    3.700240   15.211715    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587574    5.551514   16.539785    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201042    5.550718   16.539932    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279328    3.701845   15.219399    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275552    3.701793   17.852564    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204783    5.550689   19.173366    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585451    5.551506   19.176132    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894491    3.700023   17.843065    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.898998    3.701203   20.475809    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585508    5.551555   21.814119    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204639    5.563017   21.806322    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276573    3.700242   20.470408    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.301690    3.702577   23.058426    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.208535    5.575082   24.382183    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585033    5.553693   24.420373    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.910483    3.701224   23.125550    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.795767    1.848913   11.334615    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511987   -0.002122    9.973229    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511667   -0.000068   12.579394    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820597    1.851257   13.922643    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821469    1.849715   16.539938    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511639   -0.000010   15.216823    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509481   -0.000023   17.852919    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.817756    1.849683   19.173371    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.817955    1.862024   21.806317    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.517285   -0.000209   20.488389    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.553638    0.000513   23.145812    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.813908    1.874109   24.382183    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835755    5.551263   11.267419    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510693    3.698806    9.973230    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511077    3.700936   12.579394    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.824349    5.551294   13.917055    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819924    5.552467   16.549360    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510974    3.700996   15.216822    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513093    3.700982   17.852918    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818349    5.552215   19.180939    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.817477    5.540431   21.810898    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.505372    3.700793   20.488379    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.468904    3.701516   23.145797    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.814129    5.530150   24.381908    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.289618    3.685543   25.911855    ( 0.0000,  0.0000,  0.0000)
  73 Cl     2.881586   -0.015457   25.911842    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.806371    1.866024    8.483247    ( 0.0000,  0.0000,  0.0000)
  75 Cl     4.215891    5.567022    8.483248    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:11:56 -5600.158642  -4.07
iter:   2 01:13:26 -5600.139124  -4.30  -3.10
iter:   3 01:14:41 -5600.133481c -5.29  -3.44
iter:   4 01:15:57 -5600.134489c -5.65  -3.74
iter:   5 01:17:31 -5600.132426c -5.85  -3.64
iter:   6 01:18:57 -5600.132342c -6.32  -4.10c
iter:   7 01:20:24 -5600.132316c -6.78  -4.29c
iter:   8 01:21:55 -5600.132305c -7.69c -4.47c

Converged after 8 iterations.

Dipole moment: (-83.666551, 1.433006, -0.003255) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3291764.330143)

Kinetic:       +535.909095
Potential:     -593.950596
External:        +0.000000
XC:            -5540.700656
Entropy (-ST):   -0.701279
Local:           -1.039508
--------------------------
Free energy:   -5600.482944
Extrapolated:  -5600.132305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.62407    1.39788
  0   409      0.74688    0.80942
  0   410      0.81727    0.50333
  0   411      0.87181    0.32625

  1   408      0.36748    1.93592
  1   409      0.40181    1.91083
  1   410      0.44746    1.86279
  1   411      0.58609    1.54485


Fermi level: 0.70829

No gap

Forces in eV/Ang:
  0 Cu   -0.00927   -0.01660   -0.00188
  1 Cu   -0.00883   -0.00277   -0.00662
  2 Cu    0.01136   -0.00124    0.00149
  3 Cu    0.01003    0.01335    0.00055
  4 Cu    0.00399    0.01273    0.00083
  5 Cu    0.01143   -0.00034    0.00962
  6 Cu   -0.00991   -0.00076   -0.00240
  7 Cu   -0.00330   -0.01196   -0.00097
  8 Cu    0.00493   -0.00295    0.00631
  9 Cu   -0.00434    0.00010    0.01156
 10 Cu    0.00626    0.00041    0.00759
 11 Cu   -0.00333    0.00261    0.00712
 12 Cu    0.00645   -0.00039   -0.00052
 13 Cu   -0.00332   -0.00272   -0.00356
 14 Cu   -0.00119   -0.00016   -0.00220
 15 Cu   -0.00185    0.00043   -0.00069
 16 Cu   -0.00170    0.00118    0.00318
 17 Cu   -0.00053   -0.00021   -0.00383
 18 Cu    0.00365   -0.01264   -0.00277
 19 Cu    0.01258    0.00027   -0.00876
 20 Cu    0.01487    0.00129   -0.00000
 21 Cu    0.00870   -0.01457    0.00305
 22 Cu   -0.00008    0.00323   -0.00129
 23 Cu   -0.00276    0.00344   -0.01585
 24 Cu   -0.00981    0.01328    0.00054
 25 Cu    0.00913   -0.00276   -0.00647
 26 Cu    0.00374   -0.00346    0.01798
 27 Cu    0.00947   -0.01668   -0.00188
 28 Cu    0.00354   -0.01191   -0.00089
 29 Cu    0.00193   -0.00109   -0.00406
 30 Cu    0.01006   -0.00077   -0.00241
 31 Cu   -0.00378    0.01277    0.00076
 32 Cu    0.00354    0.00268    0.00715
 33 Cu    0.00455    0.00011    0.01154
 34 Cu    0.00196   -0.00049    0.00769
 35 Cu   -0.00469   -0.00288    0.00628
 36 Cu    0.00207    0.00044   -0.00071
 37 Cu   -0.00454    0.00302   -0.00336
 38 Cu    0.00144   -0.00013   -0.00222
 39 Cu   -0.00616   -0.00038   -0.00048
 40 Cu   -0.01224    0.00026   -0.00880
 41 Cu    0.00050   -0.00020   -0.00383
 42 Cu    0.00317    0.01185   -0.00136
 43 Cu    0.00190    0.00116    0.00323
 44 Cu    0.00280    0.00341   -0.01585
 45 Cu    0.00818    0.01786    0.00539
 46 Cu   -0.00002    0.00334   -0.00128
 47 Cu   -0.01483    0.00127   -0.00010
 48 Cu   -0.00352   -0.00348    0.01798
 49 Cu    0.00003   -0.00326    0.00174
 50 Cu   -0.00044    0.00026    0.00031
 51 Cu   -0.00170   -0.00111   -0.00401
 52 Cu   -0.00173   -0.00048    0.00768
 53 Cu   -0.00130    0.00013    0.00435
 54 Cu   -0.00439   -0.00008   -0.00609
 55 Cu    0.00477    0.00310   -0.00339
 56 Cu   -0.00300    0.01192   -0.00128
 57 Cu   -0.01100    0.00078    0.00090
 58 Cu   -0.01321    0.00272    0.00476
 59 Cu   -0.00813    0.01778    0.00536
 60 Cu   -0.01126   -0.00122    0.00156
 61 Cu    0.00011   -0.00339    0.00174
 62 Cu    0.00050    0.00029    0.00030
 63 Cu   -0.01109   -0.00032    0.00965
 64 Cu   -0.00599    0.00040    0.00755
 65 Cu    0.00154    0.00011    0.00437
 66 Cu    0.00460   -0.00010   -0.00607
 67 Cu    0.00352   -0.00280   -0.00359
 68 Cu   -0.00351   -0.01270   -0.00270
 69 Cu    0.01112    0.00080    0.00092
 70 Cu    0.01342    0.00271    0.00465
 71 Cu   -0.00863   -0.01450    0.00304
 72 Cl   -0.01096   -0.02380   -0.03351
 73 Cl    0.01085   -0.02380   -0.03352
 74 Cl    0.01133    0.02385    0.02235
 75 Cl   -0.01148    0.02385    0.02234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888058   -0.027669   10.011987    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.629251    1.849571   11.248112    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.186221    1.849995   11.266457    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.283588    0.024495   10.011993    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.279819    0.012299   12.582090    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.198573    1.850256   13.916244    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.591664    1.850643   13.904759    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892516   -0.012966   12.587270    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892553    0.000600   15.219531    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.583777    1.850531   16.540318    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202893    1.851577   16.548985    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278522   -0.000481   15.211543    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277382   -0.001088   17.843474    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203990    1.850906   19.180987    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.586074    1.850494   19.176336    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895994    0.000906   17.852122    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895066   -0.000742   20.469025    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586149    1.850611   21.813317    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205253    1.837948   21.810801    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.273018    0.000236   20.476483    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.260585    0.000492   23.126637    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.208674    1.825338   24.381050    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.586432    1.853310   24.417106    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.869096    0.002099   23.054976    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.888210    3.725549   10.011975    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.542477    5.550567   11.248152    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.227766    5.549395   11.338098    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.283734    3.673383   10.012005    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.279251    3.688044   12.587263    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202071    5.552247   13.923750    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.579997    5.551641   13.904772    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891957    3.713311   12.582099    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893149    3.700516   15.211545    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587787    5.551528   16.540317    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201112    5.550606   16.540398    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.279108    3.701597   15.219530    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275632    3.701904   17.852125    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204564    5.550968   19.173092    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585526    5.551491   19.176334    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894254    3.699909   17.843471    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.898681    3.701235   20.476483    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585497    5.551604   21.813317    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204690    5.564701   21.805699    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276645    3.700257   20.469028    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.302501    3.703095   23.055005    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.208823    5.579790   24.381069    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584914    5.554374   24.417106    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.910954    3.701491   23.126705    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.794979    1.848391   11.338129    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512132   -0.002781    9.976796    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511718   -0.000118   12.579975    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820604    1.851246   13.923751    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821458    1.849604   16.540401    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511624    0.000005   15.216491    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509334   -0.000035   17.852377    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818035    1.849966   19.173094    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.817944    1.863712   21.805699    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.517327   -0.000148   20.488152    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.555055    0.000925   23.145054    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.813631    1.878825   24.381073    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.836439    5.550996   11.266384    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510593    3.698123    9.976796    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511070    3.700890   12.579974    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.824092    5.551256   13.916243    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819688    5.552579   16.548988    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511053    3.701010   15.216492    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.513300    3.700969   17.852377    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.818619    5.551908   19.180987    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.817389    5.538935   21.810799    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.505383    3.700854   20.488139    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.467505    3.701929   23.145027    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.813785    5.526303   24.381053    ( 0.0000,  0.0000,  0.0000)
  72 Cl     0.288809    3.681406   25.905563    ( 0.0000,  0.0000,  0.0000)
  73 Cl     2.882387   -0.019593   25.905540    ( 0.0000,  0.0000,  0.0000)
  74 Cl     6.807157    1.870170    8.489242    ( 0.0000,  0.0000,  0.0000)
  75 Cl     4.215085    5.571169    8.489234    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:23:56 -5600.150873  -4.18
iter:   2 01:25:11 -5600.214996  -4.19  -3.23
iter:   3 01:26:29 -5600.134772c -4.69  -2.87
iter:   4 01:27:57 -5600.134477c -5.92  -3.72
iter:   5 01:29:18 -5600.134303c -5.32  -3.82
iter:   6 01:30:47 -5600.134085c -6.48  -4.27c
iter:   7 01:32:19 -5600.134032c -6.55  -4.36c
iter:   8 01:34:07 -5600.134042c -6.98  -4.48c
iter:   9 01:35:26 -5600.134072c -7.10  -4.61c
iter:  10 01:36:50 -5600.134048c -7.69c -4.58c

Converged after 10 iterations.

Dipole moment: (-83.683009, 1.798475, -0.001126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3291764.330143)

Kinetic:       +536.162595
Potential:     -594.122329
External:        +0.000000
XC:            -5540.806780
Entropy (-ST):   -0.700983
Local:           -1.017042
--------------------------
Free energy:   -5600.484540
Extrapolated:  -5600.134048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.62966    1.39645
  0   409      0.75268    0.80677
  0   410      0.82275    0.50245
  0   411      0.87702    0.32634

  1   408      0.37245    1.93609
  1   409      0.40715    1.91076
  1   410      0.45328    1.86206
  1   411      0.59206    1.54230


Fermi level: 0.71354

No gap

Forces in eV/Ang:
  0 Cu   -0.00532   -0.00318   -0.00145
  1 Cu   -0.00059   -0.00298    0.00046
  2 Cu    0.00539   -0.00233    0.00891
  3 Cu    0.00538   -0.00029    0.00293
  4 Cu    0.00448   -0.00298    0.01008
  5 Cu    0.00160   -0.00023    0.00734
  6 Cu   -0.00263   -0.00059    0.00397
  7 Cu   -0.00289    0.00198    0.00581
  8 Cu   -0.00053    0.00232    0.00174
  9 Cu   -0.00174    0.00009    0.00109
 10 Cu    0.00178    0.00060    0.00049
 11 Cu    0.00200   -0.00273    0.00504
 12 Cu    0.00165   -0.00063   -0.00265
 13 Cu    0.00222    0.00290   -0.00656
 14 Cu   -0.00099    0.00011   -0.00716
 15 Cu    0.00023    0.00060   -0.00702
 16 Cu    0.00107    0.00070   -0.00236
 17 Cu   -0.00142    0.00046   -0.00937
 18 Cu    0.00458    0.00331   -0.00941
 19 Cu    0.00142    0.00023   -0.00759
 20 Cu    0.00541    0.00235   -0.00770
 21 Cu    0.00565    0.00034   -0.00264
 22 Cu    0.00065    0.00347   -0.00755
 23 Cu   -0.00545    0.00406   -0.01502
 24 Cu   -0.00522   -0.00027    0.00292
 25 Cu    0.00080   -0.00297    0.00053
 26 Cu    0.00566   -0.00404    0.01570
 27 Cu    0.00545   -0.00317   -0.00143
 28 Cu    0.00308    0.00200    0.00583
 29 Cu   -0.00057   -0.00069    0.00168
 30 Cu    0.00285   -0.00060    0.00394
 31 Cu   -0.00428   -0.00296    0.01006
 32 Cu   -0.00174   -0.00273    0.00504
 33 Cu    0.00201    0.00009    0.00111
 34 Cu    0.00018   -0.00059    0.00444
 35 Cu    0.00080    0.00232    0.00174
 36 Cu    0.00005    0.00060   -0.00701
 37 Cu    0.00095   -0.00238   -0.00337
 38 Cu    0.00122    0.00012   -0.00716
 39 Cu   -0.00139   -0.00063   -0.00265
 40 Cu   -0.00117    0.00022   -0.00756
 41 Cu    0.00149    0.00045   -0.00938
 42 Cu    0.00315   -0.00235   -0.00531
 43 Cu   -0.00084    0.00070   -0.00236
 44 Cu    0.00558    0.00405   -0.01497
 45 Cu    0.00572    0.00316    0.00176
 46 Cu   -0.00056    0.00349   -0.00755
 47 Cu   -0.00531    0.00235   -0.00772
 48 Cu   -0.00540   -0.00405    0.01577
 49 Cu    0.00075   -0.00339    0.00714
 50 Cu   -0.00134   -0.00044    0.00967
 51 Cu    0.00083   -0.00069    0.00169
 52 Cu    0.00010   -0.00060    0.00445
 53 Cu   -0.00105   -0.00011    0.00500
 54 Cu   -0.00172   -0.00009   -0.00377
 55 Cu   -0.00068   -0.00238   -0.00337
 56 Cu   -0.00306   -0.00233   -0.00532
 57 Cu   -0.00267    0.00060   -0.00512
 58 Cu   -0.00063    0.00298   -0.00017
 59 Cu   -0.00579    0.00314    0.00175
 60 Cu   -0.00517   -0.00232    0.00892
 61 Cu   -0.00048   -0.00346    0.00713
 62 Cu    0.00150   -0.00045    0.00968
 63 Cu   -0.00131   -0.00023    0.00731
 64 Cu   -0.00152    0.00060    0.00049
 65 Cu    0.00129   -0.00013    0.00499
 66 Cu    0.00199   -0.00009   -0.00379
 67 Cu   -0.00196    0.00290   -0.00656
 68 Cu   -0.00448    0.00330   -0.00941
 69 Cu    0.00286    0.00060   -0.00508
 70 Cu    0.00070    0.00298   -0.00019
 71 Cu   -0.00568    0.00035   -0.00264
 72 Cl   -0.00438   -0.02163    0.00171
 73 Cl    0.00435   -0.02163    0.00172
 74 Cl    0.00462    0.02163   -0.00085
 75 Cl   -0.00469    0.02164   -0.00081

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.309    56.308   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    280.620   280.620   2.3% ||
Hamiltonian:                               106.334     0.152   0.0% |
 Atomic:                                     5.465     2.858   0.0% |
  XC Correction:                             2.608     2.608   0.0% |
 Calculate atomic Hamiltonians:             26.698    26.698   0.2% |
 Communicate:                                3.113     3.113   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                70.849    11.043   0.1% |
  VdW-DF integral:                          59.806     2.098   0.0% |
   Convolution:                              3.253     3.253   0.0% |
   FFT:                                      1.556     1.556   0.0% |
   gather:                                  20.031    20.031   0.2% |
   hmm1:                                     0.876     0.876   0.0% |
   hmm2:                                     2.224     2.224   0.0% |
   iFFT:                                     1.612     1.612   0.0% |
   potential:                               20.500     0.259   0.0% |
    collect:                                 3.037     3.037   0.0% |
    p1:                                      8.893     8.893   0.1% |
    p2:                                      3.618     3.618   0.0% |
    sum:                                     4.694     4.694   0.0% |
   splines:                                  7.655     7.655   0.1% |
LCAO initialization:                       389.647     0.536   0.0% |
 LCAO eigensolver:                          14.753     0.002   0.0% |
  Blacs Orbital Layouts:                     1.085     0.001   0.0% |
   General diagonalize:                      1.067     1.067   0.0% |
   Redistribute coefs:                       0.010     0.010   0.0% |
   Send coefs to domains:                    0.006     0.006   0.0% |
  Calculate projections:                     0.016     0.016   0.0% |
  Distribute overlap matrix:                13.270     0.001   0.0% |
   Scalapack redistribute:                   0.020     0.020   0.0% |
   blocked summation:                       13.249    13.249   0.1% |
  Potential matrix:                          0.199     0.199   0.0% |
  SparseAtomicCorrection:                    0.022     0.022   0.0% |
  Sum over cells:                            0.159     0.159   0.0% |
 LCAO to grid:                             371.349   371.349   3.0% ||
 Set positions (LCAO WFS):                   3.009     0.043   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.029     0.029   0.0% |
  ST tci:                                    0.590     0.590   0.0% |
  Scalapack redistribute:                    0.046     0.046   0.0% |
  blocked summation:                         2.112     2.112   0.0% |
  mktci:                                     0.186     0.186   0.0% |
PWDescriptor:                                1.524     1.524   0.0% |
Redistribute:                                0.014     0.014   0.0% |
SCF-cycle:                               11389.376   345.225   2.8% ||
 Davidson:                                8818.352  2368.208  19.2% |-------|
  Apply H:                                 810.171   795.426   6.4% |--|
   HMM T:                                   14.746    14.746   0.1% |
  Subspace diag:                          1441.655     0.034   0.0% |
   calc_h_matrix:                         1024.078   257.814   2.1% ||
    Apply H:                               766.264   751.669   6.1% |-|
     HMM T:                                 14.595    14.595   0.1% |
   diagonalize:                             53.924    53.924   0.4% |
   rotate_psi:                             363.619   363.619   2.9% ||
  calc. matrices:                         3175.433  1681.822  13.6% |----|
   Apply H:                               1493.611  1466.144  11.9% |----|
    HMM T:                                  27.467    27.467   0.2% |
  diagonalize:                             324.480   324.480   2.6% ||
  rotate_psi:                              698.404   698.404   5.7% |-|
 Density:                                  856.941     0.007   0.0% |
  Atomic density matrices:                   4.217     4.217   0.0% |
  Mix:                                     432.923   432.923   3.5% ||
  Multipole moments:                         0.170     0.170   0.0% |
  Pseudo density:                          419.625   419.619   3.4% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                             1310.416     2.389   0.0% |
  Atomic:                                   63.764    28.011   0.2% |
   XC Correction:                           35.754    35.754   0.3% |
  Calculate atomic Hamiltonians:           371.505   371.505   3.0% ||
  Communicate:                              24.566    24.566   0.2% |
  Poisson:                                   0.871     0.871   0.0% |
  XC 3D grid:                              847.321   124.863   1.0% |
   VdW-DF integral:                        722.459    28.454   0.2% |
    Convolution:                            44.615    44.615   0.4% |
    FFT:                                    23.245    23.245   0.2% |
    gather:                                275.772   275.772   2.2% ||
    hmm1:                                   14.686    14.686   0.1% |
    hmm2:                                   34.125    34.125   0.3% |
    iFFT:                                   25.326    25.326   0.2% |
    potential:                             276.234     3.527   0.0% |
     collect:                               40.934    40.934   0.3% |
     p1:                                   128.037   128.037   1.0% |
     p2:                                    49.497    49.497   0.4% |
     sum:                                   54.239    54.239   0.4% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                            58.442     0.004   0.0% |
  calc_s_matrix:                             7.804     7.804   0.1% |
  inverse-cholesky:                          2.244     2.244   0.0% |
  projections:                              37.511    37.511   0.3% |
  rotate_psi_s:                             10.880    10.880   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     119.069   119.069   1.0% |
-------------------------------------------------------------------
Total:                                             12342.895 100.0%

Memory usage: 1.50 GiB
Date: Sun Oct  9 01:37:20 2022
