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

User:   thorkong@node027.cluster
Date:   Fri Oct 14 07:18:11 2022
Arch:   x86_64
Pid:    20846
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: 249.76 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  CuCu    Cu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |Cu  Cu    CuCu   Cu    |  
 |  Cu|  CCu   CuCu  Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCuCuCuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  |       Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |CuCuCuCuCuCuCu CuCu    |  
 |    |                  |  
 |    |                  |  
 |    |       Cl         |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.893249   -0.009013   10.079935    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.591035    1.857611   11.262661    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201834    1.841809   11.295676    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277666   -0.009469   10.084997    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277849    0.003618   12.626767    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202668    1.862513   13.923708    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586463    1.852775   13.921192    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889400    0.003545   12.629227    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895466   -0.000271   15.229461    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588247    1.851385   16.545856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201591    1.852496   16.545727    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277809    0.001734   15.236454    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278211    0.000883   17.850829    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204728    1.850775   19.171325    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584458    1.852521   19.171085    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894601    0.002325   17.849783    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894236    0.012687   20.468701    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584204    1.855644   21.820509    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205662    1.855442   21.821840    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277320    0.003097   20.469516    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282256    0.008318   23.110120    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.232873    1.841925   24.430560    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.555398    1.844008   24.424642    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895568   -0.008221   23.079835    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.864475    3.710782    9.962758    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.591976    5.541691   11.280182    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202041    5.558211   11.310184    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277822    3.707697   10.093271    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277595    3.695861   12.630222    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203472    5.539712   13.923294    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585302    5.549330   13.921336    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891979    3.696489   12.570906    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893008    3.701406   15.220839    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586757    5.551594   16.543688    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203073    5.549574   16.542388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277652    3.699826   15.228727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278347    3.700871   17.844615    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202226    5.552299   19.162667    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587282    5.550511   19.162081    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896094    3.699332   17.846167    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895034    3.689744   20.468648    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581145    5.547784   21.761122    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208363    5.548067   21.763035    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277513    3.699240   20.468279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282403    3.692379   23.126419    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.204347    5.557399   24.312269    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585207    5.556171   24.307688    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895682    3.707975   23.099015    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815902    1.857266   11.266864    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512292   -0.007627   10.084231    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.516568    0.003856   12.630858    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820227    1.852728   13.924166    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819210    1.851175   16.547654    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510471    0.001413   15.229784    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510806    0.000434   17.848219    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820027    1.852260   19.163515    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820094    1.855667   21.761999    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512423    0.002682   20.470960    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.506106    0.008663   23.111884    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819522    1.843288   24.299220    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.814604    5.542052   11.281643    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.541587    3.708289    9.968467    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513459    3.696217   12.572367    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820366    5.548841   13.922651    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819498    5.551245   16.541105    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513131    3.699586   15.221299    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509488    3.700623   17.846432    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819828    5.550615   19.155631    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819845    5.546713   21.765705    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511227    3.699174   20.471342    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505644    3.692016   23.130762    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819911    5.559715   24.306944    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.887818    1.790073   26.301630    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.208862    3.653676    8.090793    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.387818    5.590073   26.301630    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.608862   -0.146324    8.090793    ( 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 07:26:30 -5764.942292
iter:   2 07:27:50 -6148.067403  +1.03  -0.98
iter:   3 07:29:01 -5684.818095  +0.43  -0.79
iter:   4 07:30:09 -5634.429427  -1.17  -1.21
iter:   5 07:31:18 -5683.326043  -1.45  -1.35
iter:   6 07:32:37 -5695.011013  -1.58  -1.24
iter:   7 07:33:55 -5625.879697  -1.24  -1.27
iter:   8 07:35:18 -5621.974557  -1.42  -1.49
iter:   9 07:36:37 -5609.144099  -1.85  -1.57
iter:  10 07:38:06 -5611.990851  -2.28  -1.61
iter:  11 07:39:20 -5611.535899  -2.24  -1.64
iter:  12 07:40:42 -5608.939478  -2.02  -1.70
iter:  13 07:41:56 -5611.561277  -1.99  -1.72
iter:  14 07:43:06 -5606.236573  -1.88  -1.70
iter:  15 07:44:17 -5604.973060  -2.19  -1.89
iter:  16 07:45:28 -5601.789439  -3.01  -1.99
iter:  17 07:46:38 -5601.174374  -2.90  -2.24
iter:  18 07:47:50 -5601.457879  -2.79  -2.48
iter:  19 07:49:01 -5601.022746  -3.57  -2.40
iter:  20 07:50:25 -5600.987590  -3.63  -2.72
iter:  21 07:51:38 -5600.969662c -4.02  -2.85
iter:  22 07:52:49 -5600.986976c -3.75  -3.00
iter:  23 07:54:11 -5600.971873c -4.72  -3.24
iter:  24 07:55:42 -5600.968344c -5.24  -3.35
iter:  25 07:57:10 -5600.966291c -4.38  -3.46
iter:  26 07:58:31 -5600.966065c -5.32  -3.48
iter:  27 07:59:41 -5600.964956c -5.31  -3.49
iter:  28 08:01:03 -5600.963835c -5.70  -3.76
iter:  29 08:02:18 -5600.963602c -5.95  -3.82
iter:  30 08:03:34 -5600.963735c -5.53  -3.86
iter:  31 08:04:45 -5600.963803c -6.48  -3.98
iter:  32 08:05:56 -5600.963875c -6.84  -4.07c
iter:  33 08:07:07 -5600.963565c -6.40  -4.13c
iter:  34 08:08:17 -5600.963590c -5.83  -4.26c
iter:  35 08:09:36 -5600.963601c -7.06  -4.48c
iter:  36 08:10:47 -5600.963564c -7.27  -4.55c
iter:  37 08:12:08 -5600.963529c -7.18  -4.72c
iter:  38 08:13:20 -5600.963529c -7.48c -4.78c

Converged after 38 iterations.

Dipole moment: (-70.666179, 9.956715, 0.000145) |e|*Ang

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

Kinetic:       +526.595478
Potential:     -587.487359
External:        +0.000000
XC:            -5538.824991
Entropy (-ST):   -0.722508
Local:           -0.885403
--------------------------
Free energy:   -5601.324783
Extrapolated:  -5600.963529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.27383    1.49797
  0   409      0.31758    1.31656
  0   410      0.50578    0.45364
  0   411      0.56321    0.28354

  1   408      0.01354    1.95156
  1   409      0.06601    1.91949
  1   410      0.23530    1.62870
  1   411      0.28582    1.45153


Fermi level: 0.38315

No gap

Forces in eV/Ang:
  0 Cu   -0.00951   -0.00870   -0.54921
  1 Cu   -0.00239    0.12128    0.22775
  2 Cu   -0.00498   -0.02892    0.04828
  3 Cu    0.04923   -0.00335   -0.58114
  4 Cu   -0.00438   -0.00411   -0.14107
  5 Cu    0.01342    0.00626    0.02283
  6 Cu    0.00175   -0.00532    0.04520
  7 Cu    0.00874    0.00209   -0.13454
  8 Cu   -0.00470   -0.00107   -0.02553
  9 Cu   -0.00406   -0.00283    0.01904
 10 Cu    0.00599   -0.00321    0.01478
 11 Cu    0.00293   -0.00257   -0.03429
 12 Cu    0.00659    0.00148   -0.03113
 13 Cu   -0.00115   -0.00268    0.03671
 14 Cu    0.00045    0.00081    0.00328
 15 Cu   -0.00475   -0.00260   -0.02381
 16 Cu   -0.00605    0.00707   -0.02748
 17 Cu    0.00064   -0.00533    0.00229
 18 Cu   -0.01068   -0.00597    0.03007
 19 Cu    0.01177    0.00074   -0.04018
 20 Cu   -0.00294   -0.02643   -0.05415
 21 Cu   -0.06578    0.00123    0.07255
 22 Cu    0.05420    0.00312    0.07126
 23 Cu   -0.00309   -0.01611   -0.03699
 24 Cu    0.06621   -0.01621   -0.07561
 25 Cu   -0.00051   -0.13687    0.23896
 26 Cu    0.00691    0.01338    0.03392
 27 Cu   -0.00873   -0.01378    0.00261
 28 Cu   -0.00553    0.01095   -0.06174
 29 Cu    0.00660   -0.00602    0.03033
 30 Cu    0.00490    0.00703    0.04383
 31 Cu    0.01189    0.00906   -0.03194
 32 Cu    0.00104    0.00199   -0.03345
 33 Cu    0.00265    0.00108    0.03532
 34 Cu    0.00433    0.00234    0.02706
 35 Cu    0.00083    0.00075   -0.04882
 36 Cu    0.00163   -0.00130   -0.02506
 37 Cu    0.00499    0.00061    0.02814
 38 Cu    0.00036   -0.00126    0.06661
 39 Cu   -0.00538    0.00343   -0.01100
 40 Cu   -0.01225   -0.00694   -0.02035
 41 Cu    0.01398    0.00377    0.07087
 42 Cu   -0.01362   -0.00080    0.14101
 43 Cu    0.01699   -0.00392   -0.03550
 44 Cu   -0.00336    0.02582   -0.07022
 45 Cu   -0.06346    0.00113    0.45586
 46 Cu   -0.01135   -0.00297   -0.04801
 47 Cu   -0.00480    0.01955   -0.06136
 48 Cu    0.00685   -0.02754    0.07415
 49 Cu   -0.00420    0.00457    0.05030
 50 Cu   -0.00689   -0.00543   -0.06739
 51 Cu   -0.01650    0.00429    0.03831
 52 Cu   -0.00152    0.00102    0.02671
 53 Cu    0.00098    0.00203   -0.06409
 54 Cu   -0.00156   -0.00160   -0.03301
 55 Cu   -0.00003   -0.00136    0.04950
 56 Cu    0.00634   -0.00813    0.06424
 57 Cu   -0.00468   -0.00549   -0.04276
 58 Cu    0.00700    0.12881   -0.22848
 59 Cu    0.01009    0.00454   -0.00325
 60 Cu   -0.00568    0.01691    0.06614
 61 Cu   -0.05298   -0.00582   -0.07342
 62 Cu   -0.00178    0.00259   -0.00409
 63 Cu   -0.01169   -0.00102    0.04472
 64 Cu   -0.00622   -0.00103    0.03575
 65 Cu   -0.00025    0.00086   -0.00016
 66 Cu    0.00418    0.00286   -0.01482
 67 Cu   -0.00349    0.00188    0.03715
 68 Cu    0.00050    0.00590    0.13611
 69 Cu   -0.00237    0.00652   -0.04030
 70 Cu    0.00817   -0.12521   -0.23741
 71 Cu   -0.08454   -0.00322    0.59986
 72 Cl    0.00315    0.01680   -0.18780
 73 Cl   -0.00526    0.00816    0.18863
 74 Cl    0.16084   -0.02142   -0.57135
 75 Cl   -0.02917    0.06420    0.63962

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892298   -0.009883   10.025014    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.590796    1.869739   11.285436    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201336    1.838917   11.300504    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.282589   -0.009804   10.026883    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277411    0.003207   12.612660    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204010    1.863139   13.925991    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586638    1.852243   13.925712    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890274    0.003754   12.615773    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894996   -0.000378   15.226908    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587841    1.851102   16.547760    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202190    1.852175   16.547205    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278102    0.001477   15.233025    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278870    0.001031   17.847716    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204613    1.850507   19.174996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584503    1.852602   19.171413    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894126    0.002065   17.847402    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893631    0.013394   20.465953    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584268    1.855111   21.820738    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204594    1.854845   21.824847    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278497    0.003171   20.465498    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.281962    0.005675   23.104705    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.226295    1.842048   24.437815    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.560818    1.844320   24.431768    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895259   -0.009832   23.076136    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.871096    3.709161    9.955197    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.591925    5.528004   11.304078    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202732    5.559549   11.313576    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276949    3.706319   10.093532    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277042    3.696956   12.624048    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204132    5.539110   13.926327    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585792    5.550033   13.925719    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893168    3.697395   12.567712    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893112    3.701605   15.217494    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587022    5.551702   16.547220    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203506    5.549808   16.545094    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277735    3.699901   15.223845    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278510    3.700741   17.842109    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202725    5.552360   19.165481    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587318    5.550385   19.168742    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895556    3.699675   17.845067    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893809    3.689050   20.466613    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582543    5.548161   21.768209    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207001    5.547987   21.777136    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279212    3.698848   20.464729    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282067    3.694961   23.119397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.198001    5.557512   24.357855    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.584072    5.555874   24.302887    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895202    3.709930   23.092879    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.816587    1.854512   11.274279    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511872   -0.007170   10.089261    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.515879    0.003313   12.624119    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818577    1.853157   13.927997    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819058    1.851277   16.550325    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510569    0.001616   15.223375    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510650    0.000274   17.844918    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820024    1.852124   19.168465    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820728    1.854854   21.768423    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511955    0.002133   20.466684    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.506806    0.021544   23.089036    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820531    1.843742   24.298895    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.814036    5.543743   11.288257    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.536289    3.707707    9.961125    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513281    3.696476   12.571958    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819197    5.548739   13.927123    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818876    5.551142   16.544680    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513106    3.699672   15.221283    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509906    3.700909   17.844950    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819479    5.550803   19.159346    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819895    5.547303   21.779316    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510990    3.699826   20.467312    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.506461    3.679495   23.107021    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.811457    5.559393   24.366930    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.888133    1.791753   26.282850    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.208336    3.654492    8.109656    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.403902    5.587931   26.244495    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.605945   -0.139904    8.154755    ( 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 08:15:29 -5601.982731  -2.34
iter:   2 08:16:52 -5601.762154  -2.80  -2.37
iter:   3 08:18:13 -5602.166098c -3.01  -2.42
iter:   4 08:19:31 -5601.304291  -3.33  -2.30
iter:   5 08:20:49 -5601.131308  -3.60  -2.68
iter:   6 08:22:00 -5601.117096c -3.83  -3.05
iter:   7 08:23:16 -5601.113414c -4.27  -3.15
iter:   8 08:24:35 -5601.110802c -4.43  -3.38
iter:   9 08:26:03 -5601.107501c -4.90  -3.57
iter:  10 08:27:27 -5601.108028c -5.60  -3.77
iter:  11 08:28:48 -5601.106880c -6.03  -3.64
iter:  12 08:29:59 -5601.106511c -5.03  -3.78
iter:  13 08:31:09 -5601.106491c -6.29  -3.90
iter:  14 08:32:19 -5601.105966c -5.98  -4.01c
iter:  15 08:33:39 -5601.105911c -5.96  -4.08c
iter:  16 08:35:01 -5601.105905c -6.40  -4.25c
iter:  17 08:36:14 -5601.105990c -6.92  -4.38c
iter:  18 08:37:31 -5601.105878c -7.33  -4.26c
iter:  19 08:38:42 -5601.105869c -6.55  -4.65c
iter:  20 08:39:53 -5601.105874c -7.52c -4.84c

Converged after 20 iterations.

Dipole moment: (-70.782242, 9.435999, -0.008087) |e|*Ang

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

Kinetic:       +529.272507
Potential:     -589.594387
External:        +0.000000
XC:            -5539.541337
Entropy (-ST):   -0.723239
Local:           -0.881038
--------------------------
Free energy:   -5601.467494
Extrapolated:  -5601.105874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.37391    1.47716
  0   409      0.41475    1.30507
  0   410      0.59950    0.45682
  0   411      0.65153    0.29924

  1   408      0.10539    1.95286
  1   409      0.15969    1.92021
  1   410      0.32537    1.64225
  1   411      0.38422    1.43638


Fermi level: 0.47777

No gap

Forces in eV/Ang:
  0 Cu    0.22566    0.01411    0.00016
  1 Cu    0.00311    0.00670    0.10815
  2 Cu   -0.02434   -0.04612    0.00991
  3 Cu   -0.18305    0.01555   -0.05851
  4 Cu   -0.00113   -0.00372   -0.15335
  5 Cu   -0.00083   -0.00415    0.00033
  6 Cu    0.00000   -0.01841    0.02191
  7 Cu   -0.00009   -0.00135   -0.14055
  8 Cu    0.00220   -0.00083   -0.02237
  9 Cu   -0.00009    0.00113    0.00009
 10 Cu   -0.00016   -0.00226    0.00411
 11 Cu   -0.00240   -0.00256   -0.02444
 12 Cu    0.00094   -0.00174   -0.01110
 13 Cu   -0.00145   -0.00112    0.00838
 14 Cu    0.00069   -0.00024   -0.01310
 15 Cu   -0.00060   -0.00261   -0.00775
 16 Cu    0.00236   -0.00512   -0.00737
 17 Cu   -0.00271   -0.00566    0.00937
 18 Cu   -0.03516   -0.00311   -0.00736
 19 Cu   -0.00057   -0.00745   -0.01071
 20 Cu   -0.02705   -0.04340    0.00184
 21 Cu    0.05306    0.00555   -0.07308
 22 Cu   -0.06431    0.00717   -0.07821
 23 Cu    0.01490   -0.02920   -0.00452
 24 Cu   -0.05523   -0.01106    0.07419
 25 Cu    0.00403   -0.01671    0.10691
 26 Cu   -0.02032    0.03705   -0.00228
 27 Cu   -0.01344   -0.01093    0.00463
 28 Cu   -0.02763    0.00342    0.00697
 29 Cu   -0.00235    0.00570    0.00496
 30 Cu    0.00171    0.02156    0.02847
 31 Cu    0.03721    0.00069    0.00661
 32 Cu    0.00197    0.00088   -0.00863
 33 Cu   -0.00001   -0.00156    0.01673
 34 Cu    0.00092    0.00262    0.00798
 35 Cu   -0.00002    0.00189   -0.02012
 36 Cu   -0.00040    0.00173   -0.01075
 37 Cu   -0.00205    0.00078    0.02377
 38 Cu    0.00121   -0.00026    0.03392
 39 Cu    0.00031    0.00237   -0.00374
 40 Cu    0.00110    0.00395   -0.00379
 41 Cu    0.00279    0.00433    0.00655
 42 Cu    0.00004    0.00108    0.12616
 43 Cu    0.00024    0.00606   -0.00607
 44 Cu   -0.02607    0.04190   -0.01304
 45 Cu   -0.27088   -0.00681   -0.08234
 46 Cu   -0.02985   -0.00405   -0.03616
 47 Cu    0.01403    0.03049   -0.02050
 48 Cu    0.02442   -0.04247    0.01551
 49 Cu    0.00720    0.00352    0.03803
 50 Cu   -0.00216   -0.00468   -0.00697
 51 Cu    0.00029   -0.00460    0.00603
 52 Cu    0.00072   -0.00151    0.01029
 53 Cu   -0.00058    0.00081   -0.03320
 54 Cu    0.00021    0.00136   -0.01727
 55 Cu    0.00046   -0.00186    0.02054
 56 Cu    0.02906   -0.00446   -0.00751
 57 Cu   -0.00140   -0.01998   -0.02938
 58 Cu   -0.00096    0.01200   -0.10005
 59 Cu    0.01347    0.00440   -0.00281
 60 Cu    0.02112    0.03452    0.00471
 61 Cu    0.06750   -0.00365    0.07882
 62 Cu   -0.00016    0.00002   -0.01027
 63 Cu    0.00102    0.00670    0.01250
 64 Cu   -0.00038    0.00163    0.01230
 65 Cu   -0.00070    0.00104    0.01287
 66 Cu    0.00052   -0.00140    0.00043
 67 Cu    0.00264    0.00220    0.02442
 68 Cu    0.00017    0.00375    0.15606
 69 Cu    0.00024    0.01907   -0.02376
 70 Cu   -0.00179   -0.01158   -0.11380
 71 Cu    0.09041   -0.00450    0.16831
 72 Cl    0.01089    0.01053    0.07231
 73 Cl   -0.01058    0.00236   -0.07697
 74 Cl    0.23258   -0.01280    0.09446
 75 Cl   -0.04687    0.02332   -0.10605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.916282   -0.008561   10.012980    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.591078    1.873118   11.302028    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.198617    1.833339   11.302625    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.264045   -0.008210   10.007858    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277194    0.002718   12.593125    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.204216    1.862832   13.926528    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586676    1.850152   13.929053    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890457    0.003655   12.597753    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895129   -0.000490   15.223950    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587743    1.851162   16.548187    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202304    1.851862   16.547970    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277909    0.001146   15.229653    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279115    0.000878   17.845842    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204432    1.850328   19.176700    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584587    1.852595   19.170080    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893957    0.001727   17.846049    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893751    0.013000   20.464560    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583992    1.854388   21.821793    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.200591    1.854381   21.824717    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278694    0.002389   20.463468    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.278997    0.000442   23.103714    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.230539    1.842670   24.431572    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.555114    1.845157   24.424947    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.896788   -0.013316   23.074840    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.866627    3.707620    9.961492    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.592346    5.523209   11.320782    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200706    5.563814   11.314075    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.275316    3.704845   10.094085    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.273959    3.697563   12.623441    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.204025    5.539590   13.927523    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586083    5.552498   13.929732    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897417    3.697667   12.567719    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893345    3.701743   15.215834    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587079    5.551559   16.549789    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203700    5.550141   16.546543    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277751    3.700120   15.220617    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278502    3.700898   17.840406    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202615    5.552457   19.168647    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587457    5.550330   19.173841    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895472    3.700004   17.844424    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893658    3.689321   20.465759    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583149    5.548707   21.770467    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.206706    5.548086   21.793755    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.279611    3.699412   20.463299    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.279198    3.700019   23.116458    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.167568    5.556807   24.359031    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.580624    5.555375   24.297958    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.896601    3.713627   23.089335    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819356    1.849354   11.277569    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512552   -0.006692   10.094442    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.515496    0.002693   12.621893    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818245    1.852757   13.929483    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819101    1.851137   16.552015    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510529    0.001748   15.218409    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510638    0.000384   17.842343    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820073    1.851894   19.171754    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.823983    1.854197   21.769028    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511703   -0.000130   20.462596    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.506856    0.025658   23.073295    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.822195    1.844313   24.298523    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.816175    5.547815   11.290213    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.542363    3.707188    9.967964    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513224    3.696535   12.570768    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819049    5.549435   13.929444    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818698    5.551294   16.546783    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513025    3.699801   15.222660    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510054    3.700822   17.844670    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819685    5.551080   19.162779    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819924    5.547834   21.799034    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510963    3.702014   20.463881    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.506448    3.675506   23.089611    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819294    5.558841   24.398137    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.889369    1.793251   26.286482    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.207086    3.654924    8.105544    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.432366    5.586089   26.242084    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.600280   -0.135996    8.157420    ( 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 08:41:45 -5601.199026  -2.87
iter:   2 08:43:01 -5601.166084  -4.16  -2.94
iter:   3 08:44:11 -5601.156026c -4.55  -3.10
iter:   4 08:45:28 -5601.168758c -4.15  -3.15
iter:   5 08:46:39 -5601.148295c -4.81  -3.11
iter:   6 08:48:00 -5601.143317c -4.82  -3.40
iter:   7 08:49:10 -5601.143199c -5.36  -3.68
iter:   8 08:50:21 -5601.142928c -5.54  -3.81
iter:   9 08:51:30 -5601.143006c -5.80  -3.93
iter:  10 08:52:40 -5601.142769c -6.64  -4.07c
iter:  11 08:53:50 -5601.142770c -6.28  -4.20c
iter:  12 08:55:10 -5601.142470c -6.55  -4.04c
iter:  13 08:56:28 -5601.142487c -6.25  -4.32c
iter:  14 08:57:38 -5601.142548c -6.92  -4.46c
iter:  15 08:58:48 -5601.142460c -7.25  -4.57c
iter:  16 09:00:05 -5601.142469c -7.17  -4.68c
iter:  17 09:01:37 -5601.142449c -7.19  -4.75c
iter:  18 09:02:47 -5601.142463c -7.72c -4.80c

Converged after 18 iterations.

Dipole moment: (-70.413812, 9.468233, -0.008380) |e|*Ang

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

Kinetic:       +529.035002
Potential:     -589.416309
External:        +0.000000
XC:            -5539.503084
Entropy (-ST):   -0.722038
Local:           -0.897053
--------------------------
Free energy:   -5601.503482
Extrapolated:  -5601.142463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.37473    1.46518
  0   409      0.41180    1.30820
  0   410      0.59740    0.45627
  0   411      0.64742    0.30397

  1   408      0.10248    1.95316
  1   409      0.15708    1.92048
  1   410      0.31888    1.65451
  1   411      0.38237    1.43472


Fermi level: 0.47551

No gap

Forces in eV/Ang:
  0 Cu    0.07231    0.00759   -0.00935
  1 Cu   -0.00269   -0.02778    0.02037
  2 Cu    0.00378    0.00194    0.00182
  3 Cu   -0.07613    0.01135   -0.00475
  4 Cu   -0.00024   -0.00410   -0.05848
  5 Cu   -0.00537   -0.00847   -0.00654
  6 Cu   -0.00139   -0.02152    0.00741
  7 Cu   -0.00567   -0.00423   -0.03939
  8 Cu    0.00600   -0.00038   -0.02048
  9 Cu    0.00033    0.00065   -0.00597
 10 Cu   -0.00185   -0.00269   -0.00130
 11 Cu   -0.00561   -0.00123   -0.01951
 12 Cu   -0.00117   -0.00312    0.00202
 13 Cu    0.00007   -0.00092   -0.00102
 14 Cu   -0.00038   -0.00066   -0.00578
 15 Cu    0.00085   -0.00305    0.00218
 16 Cu    0.00453   -0.00822    0.00525
 17 Cu   -0.00520   -0.00499   -0.00001
 18 Cu   -0.02667   -0.00290   -0.03492
 19 Cu   -0.00557   -0.01061    0.00687
 20 Cu   -0.01984   -0.02078    0.01228
 21 Cu    0.00395    0.00441   -0.02698
 22 Cu    0.00078    0.00551   -0.02213
 23 Cu   -0.01342    0.01621    0.00069
 24 Cu   -0.00053   -0.01033    0.02326
 25 Cu   -0.00255    0.02725    0.00737
 26 Cu    0.00119   -0.00370   -0.00637
 27 Cu    0.00025   -0.00777    0.01977
 28 Cu   -0.01902    0.00056    0.02943
 29 Cu   -0.00465    0.00883   -0.00559
 30 Cu   -0.00037    0.02279    0.01537
 31 Cu    0.02918   -0.00179    0.03463
 32 Cu    0.00045    0.00083    0.00243
 33 Cu   -0.00085   -0.00061    0.00765
 34 Cu   -0.00065    0.00322    0.00108
 35 Cu    0.00048    0.00187   -0.00135
 36 Cu   -0.00182    0.00311    0.00195
 37 Cu   -0.00491    0.00087    0.02175
 38 Cu    0.00040    0.00006    0.00691
 39 Cu    0.00261    0.00274    0.00402
 40 Cu    0.00535    0.00701    0.00585
 41 Cu   -0.00307    0.00405   -0.02468
 42 Cu    0.00622    0.00244    0.01360
 43 Cu   -0.00683    0.01046    0.00870
 44 Cu   -0.01934    0.02011    0.00067
 45 Cu   -0.05036   -0.00432    0.04721
 46 Cu   -0.04620   -0.00444   -0.01038
 47 Cu   -0.01452   -0.01641   -0.00948
 48 Cu    0.00625   -0.00924    0.00792
 49 Cu    0.01322    0.00293    0.01373
 50 Cu    0.00099   -0.00442    0.02736
 51 Cu    0.00700   -0.00950   -0.00575
 52 Cu    0.00204   -0.00280    0.00150
 53 Cu   -0.00084    0.00003   -0.00427
 54 Cu    0.00099    0.00041   -0.00461
 55 Cu    0.00044   -0.00167    0.00440
 56 Cu    0.02042   -0.00346   -0.02747
 57 Cu    0.00117   -0.02192   -0.01238
 58 Cu    0.00241   -0.02823   -0.00627
 59 Cu   -0.00019    0.00435   -0.01374
 60 Cu    0.01005    0.00676   -0.00209
 61 Cu   -0.00473   -0.00713    0.01945
 62 Cu    0.00051    0.00019   -0.00106
 63 Cu    0.00575    0.00945   -0.00304
 64 Cu    0.00187    0.00291    0.00237
 65 Cu   -0.00009    0.00107    0.00871
 66 Cu   -0.00034   -0.00068    0.00967
 67 Cu    0.00604    0.00138    0.02340
 68 Cu    0.00168    0.00230    0.08306
 69 Cu    0.00245    0.02099   -0.00708
 70 Cu    0.00239    0.02717   -0.02031
 71 Cu    0.06021   -0.00512    0.02686
 72 Cl    0.00421    0.01235   -0.03134
 73 Cl   -0.00431    0.00431    0.02855
 74 Cl    0.10308   -0.01281    0.04664
 75 Cl   -0.01747    0.02221   -0.10166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.929432   -0.007413   10.005528    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.590733    1.870808   11.309003    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.198705    1.832577   11.303567    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.251469   -0.006469    9.999782    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277095    0.002059   12.581258    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203624    1.861687   13.925900    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586507    1.846887   13.930902    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889783    0.003083   12.588749    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895925   -0.000566   15.220537    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587742    1.851236   16.547592    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202117    1.851425   16.548022    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277143    0.000911   15.226243    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279044    0.000444   17.845598    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204407    1.850155   19.177101    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584551    1.852510   19.169132    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894010    0.001244   17.845959    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894335    0.011885   20.464852    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583251    1.853564   21.821959    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196311    1.853872   21.820196    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278061    0.000842   20.463787    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.275856   -0.003340   23.104802    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.231141    1.843368   24.427611    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.554854    1.846050   24.421553    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895155   -0.011737   23.074448    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.866462    3.705865    9.964929    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.592056    5.525120   11.326097    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200637    5.564024   11.313557    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.275048    3.703468   10.096873    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.270891    3.697815   12.626854    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203431    5.540809   13.927180    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586114    5.556003   13.932748    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902083    3.697537   12.572168    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893448    3.701892   15.215656    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586992    5.551464   16.551481    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203675    5.550644   16.547116    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277825    3.700411   15.219579    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278267    3.701333   17.840226    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201972    5.552594   19.172282    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587534    5.550320   19.176045    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895772    3.700451   17.844790    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894263    3.690256   20.466268    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582932    5.549366   21.768009    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207398    5.548425   21.799107    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278878    3.700881   20.463990    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.276135    3.703680   23.115561    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.155895    5.556129   24.369333    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.573760    5.554676   24.295458    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894785    3.712078   23.087043    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820654    1.847143   11.279716    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.514412   -0.006188   10.097453    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.515521    0.001960   12.624749    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819016    1.851444   13.929224    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819372    1.850745   16.552676    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510417    0.001788   15.216603    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510758    0.000442   17.841083    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820139    1.851623   19.173221    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.827272    1.853567   21.765903    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511789   -0.003475   20.459985    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.507248    0.023451   23.068352    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.822488    1.845022   24.296576    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.817799    5.549448   11.290745    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.542148    3.706098    9.970978    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513271    3.696590   12.570422    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819714    5.550810   13.929723    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818877    5.551703   16.547695    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513000    3.699972   15.224037    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510063    3.700740   17.845824    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820508    5.551322   19.166750    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820161    5.548270   21.814229    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511273    3.705232   20.462103    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.506838    3.677615   23.082449    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.827902    5.558040   24.411097    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.890142    1.795279   26.281204    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.206280    3.655638    8.110382    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.451722    5.583912   26.243426    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.596865   -0.131898    8.149189    ( 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 09:04:48 -5601.219778  -3.31
iter:   2 09:06:06 -5601.423248  -3.67  -2.92
iter:   3 09:07:31 -5601.158494c -4.20  -2.60
iter:   4 09:08:44 -5601.154075c -4.50  -3.34
iter:   5 09:09:56 -5601.152633c -4.98  -3.50
iter:   6 09:11:08 -5601.151437c -5.67  -3.72
iter:   7 09:12:28 -5601.151208c -5.63  -3.89
iter:   8 09:13:51 -5601.151261c -6.38  -4.02c
iter:   9 09:15:09 -5601.151332c -6.10  -4.08c
iter:  10 09:16:20 -5601.151169c -6.90  -4.31c
iter:  11 09:17:35 -5601.151108c -6.49  -4.45c
iter:  12 09:18:46 -5601.151050c -6.75  -4.49c
iter:  13 09:19:59 -5601.151056c -7.39  -4.66c
iter:  14 09:21:11 -5601.151059c -7.37  -4.71c
iter:  15 09:22:24 -5601.151037c -7.96c -4.71c

Converged after 15 iterations.

Dipole moment: (-70.053585, 9.599042, 0.003440) |e|*Ang

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

Kinetic:       +529.008091
Potential:     -589.407378
External:        +0.000000
XC:            -5539.496456
Entropy (-ST):   -0.721593
Local:           -0.894497
--------------------------
Free energy:   -5601.511834
Extrapolated:  -5601.151037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.37607    1.46039
  0   409      0.41210    1.30735
  0   410      0.59757    0.45608
  0   411      0.64624    0.30733

  1   408      0.10203    1.95341
  1   409      0.15704    1.92060
  1   410      0.31791    1.65760
  1   411      0.38210    1.43628


Fermi level: 0.47563

No gap

Forces in eV/Ang:
  0 Cu   -0.02407    0.00237   -0.04459
  1 Cu    0.00220   -0.01683   -0.01600
  2 Cu    0.00988    0.01003   -0.00026
  3 Cu    0.01481    0.00578   -0.03039
  4 Cu   -0.00258   -0.00355   -0.00125
  5 Cu   -0.00012   -0.00634   -0.00406
  6 Cu   -0.00160   -0.01352   -0.00535
  7 Cu    0.00069   -0.00426   -0.00014
  8 Cu    0.00402   -0.00033   -0.00683
  9 Cu    0.00056   -0.00312   -0.00639
 10 Cu   -0.00174   -0.00152   -0.00539
 11 Cu   -0.00379   -0.00011   -0.00842
 12 Cu   -0.00063   -0.00193    0.00207
 13 Cu    0.00083   -0.00097   -0.00713
 14 Cu   -0.00068   -0.00004    0.00078
 15 Cu    0.00111   -0.00166    0.00059
 16 Cu   -0.00167   -0.00365    0.00109
 17 Cu   -0.01416   -0.00297   -0.00671
 18 Cu    0.00507   -0.00312   -0.02318
 19 Cu   -0.00252   -0.00839    0.00876
 20 Cu   -0.00649    0.01010    0.00798
 21 Cu    0.01070    0.00459   -0.03536
 22 Cu   -0.00684    0.00514   -0.02139
 23 Cu   -0.01049    0.00086    0.00638
 24 Cu   -0.01153   -0.00741    0.03402
 25 Cu    0.00217    0.01627   -0.02834
 26 Cu    0.00660   -0.01060   -0.00674
 27 Cu    0.00583   -0.00558    0.02180
 28 Cu    0.00554    0.00167    0.01728
 29 Cu    0.00045    0.00466   -0.00551
 30 Cu   -0.00108    0.01188   -0.00252
 31 Cu   -0.00369    0.00106    0.02036
 32 Cu   -0.00011    0.00088    0.00612
 33 Cu    0.00030    0.00344   -0.00100
 34 Cu   -0.00061    0.00179   -0.00160
 35 Cu    0.00016    0.00082    0.00690
 36 Cu   -0.00125    0.00177    0.00560
 37 Cu   -0.00391    0.00063    0.00096
 38 Cu    0.00051   -0.00041   -0.00883
 39 Cu    0.00171    0.00160    0.00413
 40 Cu   -0.00133    0.00295    0.00033
 41 Cu    0.00085    0.00284   -0.01738
 42 Cu   -0.00274    0.00295    0.00240
 43 Cu   -0.00318    0.00828    0.00821
 44 Cu   -0.00636   -0.01057   -0.00068
 45 Cu    0.01449   -0.00376    0.04960
 46 Cu   -0.01166   -0.00433   -0.01228
 47 Cu   -0.01109   -0.00195   -0.00082
 48 Cu   -0.00501    0.01130    0.00367
 49 Cu    0.00501    0.00205    0.00980
 50 Cu   -0.00111   -0.00352    0.01786
 51 Cu    0.00223   -0.00680   -0.00502
 52 Cu    0.00169   -0.00162   -0.00469
 53 Cu   -0.00010    0.00040    0.00971
 54 Cu    0.00027   -0.00316    0.00125
 55 Cu    0.00033   -0.00098   -0.00558
 56 Cu   -0.00426   -0.00336   -0.01485
 57 Cu    0.00453   -0.01242    0.00231
 58 Cu   -0.01035   -0.01679    0.02336
 59 Cu   -0.00622    0.00433   -0.02367
 60 Cu   -0.00083   -0.01180   -0.00549
 61 Cu    0.00235   -0.00636    0.01959
 62 Cu    0.00606    0.00159    0.00596
 63 Cu    0.00126    0.00528   -0.00618
 64 Cu    0.00058    0.00180   -0.00173
 65 Cu    0.00046   -0.00029   -0.00132
 66 Cu    0.00003    0.00297    0.00585
 67 Cu    0.00428    0.00053    0.01263
 68 Cu    0.00224    0.00187    0.01407
 69 Cu    0.00528    0.01191    0.00419
 70 Cu   -0.01041    0.01601    0.01410
 71 Cu    0.02911   -0.00562   -0.02418
 72 Cl    0.00360    0.01160   -0.01667
 73 Cl   -0.00051    0.00347    0.02142
 74 Cl    0.03619   -0.01210    0.06007
 75 Cl   -0.00443    0.02545   -0.01694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.931071   -0.006750    9.997287    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.590938    1.868298   11.309704    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.199822    1.833336   11.303896    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.249113   -0.005209    9.992782    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276732    0.001416   12.576984    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203470    1.860580   13.925260    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586264    1.844235   13.930888    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889710    0.002395   12.585428    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.896641   -0.000634   15.218641    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587806    1.850865   16.546660    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201858    1.851105   16.547399    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276461    0.000819   15.224122    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278961    0.000082   17.845690    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204495    1.849979   19.176402    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584460    1.852483   19.168915    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894154    0.000892   17.845933    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894279    0.011120   20.464983    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581263    1.852939   21.821214    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.195638    1.853322   21.816118    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277594   -0.000653   20.464855    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.274073   -0.003322   23.106025    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.232871    1.844159   24.421807    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.553615    1.846972   24.417622    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893502   -0.011421   23.075077    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.864727    3.704398    9.970434    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.592278    5.527378   11.324827    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201340    5.562979   11.312606    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.275623    3.702331   10.100363    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.270638    3.698124   12.629862    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203332    5.541734   13.926467    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586002    5.558531   13.933424    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.903042    3.697653   12.575865    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893473    3.702049   15.216287    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587012    5.551866   16.551932    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203603    5.551016   16.547143    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277865    3.700600   15.220001    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278049    3.701676   17.840790    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.201310    5.552714   19.173506    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587626    5.550264   19.175783    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896058    3.700785   17.845366    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894241    3.690879   20.466389    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583019    5.549922   21.765324    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.207212    5.548889   21.801706    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278313    3.702330   20.465118    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.274393    3.703562   23.115076    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.153060    5.555444   24.378323    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.570351    5.553924   24.292995    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893001    3.711644   23.086154    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820506    1.847716   11.280914    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.515554   -0.005774   10.099747    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.515365    0.001294   12.627597    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819474    1.850230   13.928611    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819656    1.850433   16.552349    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510373    0.001856   15.217087    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510823    0.000064   17.840774    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820200    1.851417   19.173078    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.827752    1.852946   21.763275    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512367   -0.006018   20.459381    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.506047    0.021014   23.069145    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.821872    1.845780   24.293076    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.818225    5.548604   11.290304    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.542721    3.704989    9.974585    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.514044    3.696807   12.571019    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820033    5.551864   13.929149    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818985    5.552042   16.547830    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513046    3.699986   15.224297    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510078    3.701090   17.846839    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821268    5.551465   19.169547    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820505    5.548647   21.820977    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512015    3.707674   20.461985    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505625    3.679936   23.081415    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.834187    5.557096   24.413138    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.890862    1.797343   26.277939    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.205940    3.656282    8.114107    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.462805    5.581729   26.251148    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.595121   -0.127424    8.145170    ( 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 09:24:17 -5601.160934  -3.82
iter:   2 09:25:27 -5601.156834  -5.17  -3.44
iter:   3 09:26:37 -5601.156625c -5.13  -3.58
iter:   4 09:27:49 -5601.157503c -5.19  -3.60
iter:   5 09:29:36 -5601.154739c -5.90  -3.58
iter:   6 09:30:53 -5601.154403c -5.93  -4.00c
iter:   7 09:32:03 -5601.154399c -6.37  -4.19c
iter:   8 09:33:16 -5601.154370c -6.62  -4.31c
iter:   9 09:34:56 -5601.154381c -7.07  -4.47c
iter:  10 09:36:18 -5601.154341c -6.87  -4.68c
iter:  11 09:37:45 -5601.154341c -7.58c -4.69c

Converged after 11 iterations.

Dipole moment: (-69.932790, 9.616181, -0.000950) |e|*Ang

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

Kinetic:       +528.935721
Potential:     -589.351816
External:        +0.000000
XC:            -5539.478392
Entropy (-ST):   -0.721620
Local:           -0.899045
--------------------------
Free energy:   -5601.515151
Extrapolated:  -5601.154341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.37447    1.45742
  0   409      0.40996    1.30644
  0   410      0.59525    0.45597
  0   411      0.64315    0.30927

  1   408      0.09968    1.95341
  1   409      0.15472    1.92057
  1   410      0.31514    1.65882
  1   411      0.37971    1.43645


Fermi level: 0.47328

No gap

Forces in eV/Ang:
  0 Cu   -0.01702    0.00230   -0.01274
  1 Cu    0.00329   -0.00994   -0.01680
  2 Cu    0.00058   -0.00049   -0.00140
  3 Cu    0.01500    0.00435   -0.00528
  4 Cu   -0.00328   -0.00239    0.00520
  5 Cu    0.00063    0.00012   -0.00114
  6 Cu   -0.00042   -0.00246   -0.00939
  7 Cu    0.00492   -0.00286   -0.00260
  8 Cu    0.00081   -0.00080    0.00294
  9 Cu    0.00036   -0.00357   -0.00294
 10 Cu   -0.00040    0.00124   -0.00388
 11 Cu   -0.00073   -0.00038    0.00249
 12 Cu    0.00017    0.00035   -0.00110
 13 Cu    0.00267   -0.00070   -0.00681
 14 Cu   -0.00156   -0.00032    0.00028
 15 Cu    0.00021    0.00165   -0.00395
 16 Cu   -0.00112    0.00117   -0.00131
 17 Cu   -0.00561   -0.00119   -0.00950
 18 Cu    0.01143   -0.00217   -0.01014
 19 Cu   -0.00112   -0.00131    0.00193
 20 Cu    0.00085    0.01526   -0.00013
 21 Cu   -0.00868    0.00378   -0.01159
 22 Cu    0.00653    0.00395    0.00111
 23 Cu   -0.00280   -0.00742    0.00633
 24 Cu   -0.00092   -0.00584    0.01393
 25 Cu    0.00273    0.00849   -0.02594
 26 Cu   -0.00083   -0.00032   -0.00697
 27 Cu    0.00770   -0.00433    0.01480
 28 Cu    0.01690    0.00153    0.00696
 29 Cu    0.00085   -0.00199   -0.00117
 30 Cu   -0.00038    0.00042   -0.01017
 31 Cu   -0.01539    0.00164    0.00839
 32 Cu   -0.00138    0.00054    0.00264
 33 Cu    0.00037    0.00391   -0.00614
 34 Cu    0.00009   -0.00122   -0.00270
 35 Cu    0.00105    0.00017    0.00480
 36 Cu   -0.00011   -0.00049    0.00212
 37 Cu   -0.00017    0.00026   -0.00686
 38 Cu   -0.00045    0.00001   -0.01382
 39 Cu   -0.00002   -0.00162   -0.00182
 40 Cu   -0.00115   -0.00140   -0.00113
 41 Cu    0.00194    0.00114   -0.00449
 42 Cu   -0.00668    0.00180    0.00659
 43 Cu   -0.00106    0.00094    0.00165
 44 Cu    0.00083   -0.01566   -0.00741
 45 Cu    0.03935   -0.00298    0.05272
 46 Cu    0.01308   -0.00366   -0.01130
 47 Cu   -0.00260    0.00660    0.00002
 48 Cu    0.00034    0.00340    0.00180
 49 Cu   -0.00134    0.00179    0.00778
 50 Cu   -0.00176   -0.00222    0.00127
 51 Cu    0.00054    0.00033   -0.00077
 52 Cu    0.00050    0.00092   -0.00390
 53 Cu    0.00047   -0.00031    0.01210
 54 Cu    0.00032   -0.00338    0.00276
 55 Cu   -0.00025   -0.00054   -0.00574
 56 Cu   -0.01858   -0.00233   -0.00650
 57 Cu    0.00190   -0.00311    0.00790
 58 Cu   -0.01242   -0.00836    0.02205
 59 Cu   -0.00939    0.00363   -0.01904
 60 Cu    0.00265   -0.00364   -0.00647
 61 Cu   -0.00318   -0.00554    0.00133
 62 Cu    0.00340    0.00150    0.01248
 63 Cu    0.00019   -0.00176   -0.00184
 64 Cu   -0.00020   -0.00088   -0.00165
 65 Cu    0.00053   -0.00047   -0.00431
 66 Cu    0.00063    0.00328   -0.00150
 67 Cu    0.00107    0.00017   -0.00079
 68 Cu    0.00001    0.00145   -0.01600
 69 Cu    0.00189    0.00281    0.00733
 70 Cu   -0.01303    0.00787    0.01578
 71 Cu   -0.01667   -0.00476    0.00110
 72 Cl    0.00592    0.01125   -0.05396
 73 Cl   -0.00967    0.00269    0.04710
 74 Cl    0.02459   -0.01155    0.00339
 75 Cl   -0.00445    0.02013   -0.04561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.932489   -0.005520    9.987193    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.591682    1.863928   11.308653    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.200825    1.833620   11.304075    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.246969   -0.003003    9.984717    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.275819    0.000318   12.571822    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203356    1.859413   13.924381    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585945    1.840883   13.929549    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.890405    0.001192   12.580191    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897551   -0.000846   15.216903    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587932    1.849923   16.545203    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201520    1.850962   16.546167    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275599    0.000629   15.222092    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278905   -0.000253   17.845523    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205023    1.849672   19.174638    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584109    1.852391   19.168575    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894330    0.000782   17.845199    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894114    0.010449   20.464891    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578343    1.852034   21.818966    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196317    1.852371   21.810026    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276884   -0.002486   20.466193    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.272058   -0.001327   23.107327    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.233488    1.845653   24.413426    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.553064    1.848646   24.413197    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.891407   -0.012409   23.076720    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.862492    3.701791    9.978893    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.592952    5.531175   11.320177    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201712    5.562191   11.310420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277375    3.700329   10.106477    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.272809    3.698712   12.634326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203303    5.542426   13.925563    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585841    5.561460   13.932763    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902005    3.698024   12.581291    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893283    3.702308   15.217291    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587083    5.552891   16.551547    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203549    5.551223   16.546788    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278089    3.700848   15.221036    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277797    3.701969   17.841620    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200575    5.552889   19.173971    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587650    5.550211   19.173545    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896362    3.700878   17.845622    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894103    3.691352   20.466357    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583415    5.550729   21.761757    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205978    5.549674   21.806484    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277512    3.704043   20.466525    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.272428    3.701383   23.113254    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.154261    5.554177   24.395796    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.568517    5.552500   24.288315    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.890796    3.712390   23.085024    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.820706    1.848369   11.282586    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.516635   -0.005010   10.103728    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.514914    0.000191   12.630799    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820092    1.848982   13.927878    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820042    1.850247   16.551481    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510397    0.001876   15.219280    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510953   -0.000853   17.840752    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820223    1.851094   19.172190    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.825539    1.851881   21.759269    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.513241   -0.009397   20.459755    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.502819    0.017020   23.072751    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819795    1.847208   24.286322    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819383    5.547557   11.288798    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.543190    3.702875    9.979092    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.515357    3.697272   12.573617    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820451    5.552734   13.928357    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819074    5.552263   16.547808    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513174    3.699942   15.224026    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510199    3.701958   17.847669    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822269    5.551665   19.172557    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820855    5.549311   21.826969    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513071    3.710888   20.462837    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.502275    3.683726   23.081933    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.838779    5.555291   24.417008    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.892694    1.801459   26.265792    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.203825    3.657425    8.125441    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.480696    5.577424   26.260328    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.592106   -0.119284    8.131428    ( 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 09:39:54 -5601.220328  -3.55
iter:   2 09:41:03 -5601.469259  -3.63  -2.93
iter:   3 09:42:21 -5601.161209c -4.07  -2.57
iter:   4 09:43:41 -5601.159382c -5.31  -3.48
iter:   5 09:45:05 -5601.157789c -5.03  -3.60
iter:   6 09:46:29 -5601.157436c -6.13  -3.93
iter:   7 09:47:49 -5601.157278c -6.08  -4.00
iter:   8 09:49:17 -5601.157364c -6.81  -4.14c
iter:   9 09:50:43 -5601.157372c -6.52  -4.12c
iter:  10 09:51:56 -5601.157250c -6.60  -4.35c
iter:  11 09:53:19 -5601.157262c -7.29  -4.63c
iter:  12 09:54:52 -5601.157242c -7.83c -4.70c

Converged after 12 iterations.

Dipole moment: (-69.852309, 9.477092, 0.001064) |e|*Ang

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

Kinetic:       +528.984549
Potential:     -589.394636
External:        +0.000000
XC:            -5539.494442
Entropy (-ST):   -0.721689
Local:           -0.891869
--------------------------
Free energy:   -5601.518086
Extrapolated:  -5601.157242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.37458    1.45511
  0   409      0.40947    1.30650
  0   410      0.59483    0.45580
  0   411      0.64127    0.31297

  1   408      0.09913    1.95345
  1   409      0.15405    1.92073
  1   410      0.31447    1.65935
  1   411      0.37918    1.43669


Fermi level: 0.47281

No gap

Forces in eV/Ang:
  0 Cu   -0.03249   -0.00115   -0.02100
  1 Cu    0.00279   -0.00044   -0.00608
  2 Cu   -0.00491   -0.00476    0.00736
  3 Cu    0.03472   -0.00037   -0.01518
  4 Cu   -0.00169   -0.00153    0.01465
  5 Cu   -0.00023    0.00331    0.00379
  6 Cu    0.00217    0.00413   -0.00505
  7 Cu    0.00507   -0.00158    0.00451
  8 Cu   -0.00233   -0.00037    0.00483
  9 Cu   -0.00105    0.00015    0.00441
 10 Cu    0.00283    0.00468    0.00372
 11 Cu    0.00304   -0.00061    0.00924
 12 Cu   -0.00033    0.00350    0.00059
 13 Cu    0.00370    0.00042   -0.00075
 14 Cu   -0.00098   -0.00039    0.00172
 15 Cu    0.00015    0.00511   -0.00062
 16 Cu    0.00164    0.00449   -0.00224
 17 Cu    0.01151   -0.00030   -0.00722
 18 Cu    0.00369   -0.00130    0.01091
 19 Cu    0.00195    0.00698   -0.00771
 20 Cu    0.00411    0.00500   -0.00128
 21 Cu    0.00360    0.00277   -0.01842
 22 Cu   -0.01372    0.00279   -0.00841
 23 Cu    0.00919   -0.01061    0.00657
 24 Cu    0.00131   -0.00200    0.00917
 25 Cu    0.00213   -0.00106   -0.01154
 26 Cu   -0.00317    0.00361    0.00315
 27 Cu    0.00011   -0.00196    0.00295
 28 Cu    0.01728    0.00136   -0.00641
 29 Cu    0.00001   -0.00482    0.00411
 30 Cu    0.00135   -0.00587   -0.01142
 31 Cu   -0.01383    0.00211   -0.01019
 32 Cu   -0.00406   -0.00114    0.00043
 33 Cu   -0.00032   -0.00019   -0.00702
 34 Cu   -0.00001   -0.00513    0.00087
 35 Cu    0.00359   -0.00094    0.00419
 36 Cu    0.00144   -0.00349   -0.00110
 37 Cu    0.00243   -0.00082   -0.00323
 38 Cu    0.00042    0.00027   -0.00880
 39 Cu   -0.00177   -0.00501   -0.00327
 40 Cu    0.00224   -0.00430   -0.00228
 41 Cu   -0.00286   -0.00014    0.00748
 42 Cu   -0.00593    0.00058    0.00984
 43 Cu    0.00187   -0.00770   -0.00816
 44 Cu    0.00368   -0.00530   -0.00667
 45 Cu    0.02219   -0.00181    0.01587
 46 Cu    0.02893   -0.00205    0.00234
 47 Cu    0.01030    0.01016    0.00252
 48 Cu    0.00227   -0.00120    0.00587
 49 Cu   -0.00618    0.00087    0.00331
 50 Cu    0.00016   -0.00155   -0.00763
 51 Cu   -0.00042    0.00374    0.00605
 52 Cu   -0.00138    0.00415    0.00425
 53 Cu    0.00034   -0.00130    0.00677
 54 Cu    0.00088   -0.00056    0.00861
 55 Cu   -0.00173    0.00054   -0.00285
 56 Cu   -0.02531   -0.00092    0.00407
 57 Cu   -0.00635    0.00441    0.01107
 58 Cu   -0.00828    0.00003    0.01555
 59 Cu   -0.01229    0.00176    0.00620
 60 Cu    0.00088    0.00072   -0.00017
 61 Cu    0.00831   -0.00297    0.00701
 62 Cu   -0.00249    0.00204    0.00563
 63 Cu   -0.00010   -0.00475    0.00513
 64 Cu    0.00068   -0.00453    0.00384
 65 Cu    0.00047   -0.00043    0.00080
 66 Cu    0.00093    0.00052   -0.00316
 67 Cu   -0.00297   -0.00085   -0.01183
 68 Cu   -0.00196    0.00124   -0.02811
 69 Cu   -0.00713   -0.00457    0.00668
 70 Cu   -0.00902    0.00016    0.01283
 71 Cu   -0.01741   -0.00327   -0.01033
 72 Cl    0.01251    0.00822    0.01461
 73 Cl   -0.01369   -0.00014    0.00263
 74 Cl    0.00176   -0.00911    0.03785
 75 Cl    0.00280    0.02000    0.01188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.929176   -0.005231    9.982295    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.592224    1.862126   11.307182    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.200658    1.833309   11.304902    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.250140   -0.002301    9.981332    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.275340   -0.000220   12.572036    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203243    1.859371   13.924465    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586083    1.840206   13.928472    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891166    0.000600   12.579288    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.897611   -0.000955   15.216867    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587860    1.849646   16.545184    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201720    1.851450   16.546166    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275641    0.000500   15.222495    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278831    0.000027   17.845618    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205624    1.849623   19.173911    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583879    1.852312   19.168653    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894417    0.001328   17.844956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894282    0.010704   20.464690    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578713    1.851700   21.817391    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.196889    1.851915   21.809104    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276834   -0.002314   20.465852    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.271830   -0.000109   23.107744    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.234115    1.846463   24.408503    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.551358    1.849516   24.410734    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.891694   -0.013771   23.078071    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.861939    3.700712    9.982753    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.593390    5.532661   11.316837    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201503    5.562239   11.310001    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277989    3.699459   10.108874    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.275449    3.699037   12.635263    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203262    5.542140   13.925661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585933    5.561798   13.931201    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900157    3.698362   12.582086    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892751    3.702259   15.217743    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587059    5.553195   16.550573    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203519    5.550707   16.546726    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278576    3.700825   15.221954    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277871    3.701677   17.841828    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.200589    5.552853   19.173785    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587706    5.550228   19.171689    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896277    3.700336   17.845374    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894365    3.691049   20.466155    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583168    5.550980   21.761218    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204956    5.550005   21.808764    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277407    3.703757   20.466149    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.272169    3.700072   23.112035    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.157548    5.553550   24.402982    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.571075    5.551795   24.287173    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.891173    3.713613   23.085030    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.821010    1.848511   11.283704    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.516336   -0.004662   10.105313    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.514809   -0.000348   12.631217    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820306    1.848961   13.928241    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820019    1.850652   16.551643    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510438    0.001728   15.220898    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511104   -0.001208   17.841795    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820033    1.851049   19.171489    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.821963    1.851435   21.758217    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512803   -0.010048   20.461202    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.500838    0.015367   23.076200    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.817670    1.847877   24.284810    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819880    5.547251   11.288179    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.544213    3.701830    9.981406    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.515495    3.697652   12.575117    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820621    5.552507   13.928587    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819202    5.551827   16.548181    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513270    3.699881   15.224057    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510336    3.702290   17.847647    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.822280    5.551631   19.172187    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820750    5.549663   21.825614    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512603    3.711463   20.463946    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.500170    3.685324   23.084038    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.838535    5.554321   24.415986    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.894722    1.803749   26.263547    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.201572    3.657782    8.129409    ( 0.0000,  0.0000,  0.0000)
  74 Cl     5.486516    5.574979   26.268557    ( 0.0000,  0.0000,  0.0000)
  75 Cl     1.591500   -0.114386    8.127086    ( 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 09:56:47 -5601.189002  -4.09
iter:   2 09:57:58 -5601.329318  -3.92  -3.07
iter:   3 09:59:09 -5601.159913c -4.34  -2.71
iter:   4 10:00:31 -5601.158792c -5.57  -3.68
iter:   5 10:02:01 -5601.158639c -5.56  -3.81
iter:   6 10:03:19 -5601.158482c -6.56  -4.11c
iter:   7 10:04:44 -5601.158386c -6.50  -4.17c
iter:   8 10:06:07 -5601.158401c -7.20  -4.38c
iter:   9 10:07:46 -5601.158365c -6.93  -4.36c
iter:  10 10:09:11 -5601.158344c -7.53c -4.50c

Converged after 10 iterations.

Dipole moment: (-69.949223, 9.254259, -0.002351) |e|*Ang

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

Kinetic:       +529.061847
Potential:     -589.469317
External:        +0.000000
XC:            -5539.489831
Entropy (-ST):   -0.721746
Local:           -0.900169
--------------------------
Free energy:   -5601.519216
Extrapolated:  -5601.158344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   408      0.37324    1.45550
  0   409      0.40810    1.30707
  0   410      0.59359    0.45580
  0   411      0.63929    0.31491

  1   408      0.09809    1.95335
  1   409      0.15275    1.92077
  1   410      0.31354    1.65849
  1   411      0.37766    1.43780


Fermi level: 0.47157

No gap

Forces in eV/Ang:
  0 Cu   -0.00045    0.00017    0.00509
  1 Cu   -0.00131    0.00018    0.00224
  2 Cu   -0.00611   -0.00575    0.00511
  3 Cu    0.00353    0.00043    0.00667
  4 Cu    0.00109   -0.00026    0.00560
  5 Cu    0.00053    0.00186    0.00358
  6 Cu    0.00191    0.00226   -0.00093
  7 Cu    0.00086   -0.00041    0.00157
  8 Cu   -0.00087    0.00010   -0.00037
  9 Cu   -0.00093   -0.00025   -0.00052
 10 Cu    0.00252    0.00028    0.00041
 11 Cu    0.00122   -0.00016    0.00334
 12 Cu   -0.00083    0.00093   -0.00419
 13 Cu    0.00209    0.00085    0.00330
 14 Cu    0.00058   -0.00040   -0.00085
 15 Cu    0.00094    0.00082   -0.00407
 16 Cu   -0.00034   -0.00142   -0.00177
 17 Cu    0.00520    0.00006    0.00144
 18 Cu   -0.00246    0.00005    0.01266
 19 Cu    0.00078    0.00521   -0.00620
 20 Cu   -0.00004   -0.00366   -0.00985
 21 Cu   -0.02000    0.00152    0.00849
 22 Cu    0.00604    0.00185    0.00840
 23 Cu    0.00603   -0.00397    0.00078
 24 Cu    0.00437   -0.00047   -0.00007
 25 Cu   -0.00157   -0.00141    0.00034
 26 Cu   -0.00472    0.00473    0.00168
 27 Cu   -0.00145   -0.00197   -0.00276
 28 Cu    0.00212   -0.00032   -0.01095
 29 Cu    0.00049   -0.00250    0.00458
 30 Cu    0.00148   -0.00297   -0.00540
 31 Cu   -0.00160    0.00030   -0.01223
 32 Cu   -0.00150   -0.00150   -0.00617
 33 Cu   -0.00011   -0.00041   -0.00463
 34 Cu   -0.00046   -0.00105    0.00017
 35 Cu    0.00116   -0.00117   -0.00441
 36 Cu    0.00183   -0.00103   -0.00441
 37 Cu   -0.00002   -0.00093    0.00204
 38 Cu    0.00055    0.00043    0.00080
 39 Cu   -0.00219   -0.00095   -0.00435
 40 Cu   -0.00034    0.00148   -0.00191
 41 Cu   -0.00916   -0.00069    0.00251
 42 Cu   -0.00128   -0.00032    0.00348
 43 Cu    0.00086   -0.00559   -0.00641
 44 Cu   -0.00048    0.00359   -0.01279
 45 Cu    0.01945   -0.00127    0.01179
 46 Cu    0.01195   -0.00185    0.00178
 47 Cu    0.00637    0.00418   -0.00166
 48 Cu    0.00551   -0.00655    0.00464
 49 Cu   -0.00246    0.00104   -0.00446
 50 Cu    0.00233   -0.00015   -0.00266
 51 Cu   -0.00087    0.00276    0.00568
 52 Cu   -0.00124    0.00027    0.00173
 53 Cu    0.00065   -0.00114   -0.00259
 54 Cu    0.00037    0.00018    0.00073
 55 Cu   -0.00215    0.00083    0.00313
 56 Cu   -0.00660    0.00061    0.01122
 57 Cu   -0.00444    0.00302    0.00515
 58 Cu    0.00618   -0.00070    0.00025
 59 Cu   -0.00252    0.00140    0.00071
 60 Cu    0.00404    0.00583    0.00087
 61 Cu    0.00221   -0.00175   -0.00136
 62 Cu   -0.00158    0.00023   -0.00005
 63 Cu   -0.00052   -0.00333    0.00573
 64 Cu    0.00098   -0.00101    0.00063
 65 Cu    0.00042   -0.00017   -0.00164
 66 Cu    0.00091   -0.00036   -0.00269
 67 Cu   -0.00113   -0.00098   -0.00786
 68 Cu    0.00024    0.00003   -0.01599
 69 Cu   -0.00474   -0.00331    0.00191
 70 Cu    0.00643    0.00087   -0.00179
 71 Cu   -0.01926   -0.00263    0.00692
 72 Cl    0.00736    0.00801   -0.01161
 73 Cl   -0.00731    0.00291   -0.00583
 74 Cl    0.00971   -0.00892   -0.01883
 75 Cl   -0.00102    0.01901   -0.00465

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    41.524    41.524   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    209.657   209.657   2.0% ||
Hamiltonian:                                72.811     0.131   0.0% |
 Atomic:                                     2.253     0.599   0.0% |
  XC Correction:                             1.654     1.654   0.0% |
 Calculate atomic Hamiltonians:             19.147    19.147   0.2% |
 Communicate:                                1.294     1.294   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                49.941     9.514   0.1% |
  VdW-DF integral:                          40.428     1.653   0.0% |
   Convolution:                              2.519     2.519   0.0% |
   FFT:                                      1.164     1.164   0.0% |
   gather:                                  13.045    13.045   0.1% |
   hmm1:                                     0.747     0.747   0.0% |
   hmm2:                                     1.710     1.710   0.0% |
   iFFT:                                     1.418     1.418   0.0% |
   potential:                               12.825     0.147   0.0% |
    collect:                                 2.138     2.138   0.0% |
    p1:                                      6.301     6.301   0.1% |
    p2:                                      2.358     2.358   0.0% |
    sum:                                     1.880     1.880   0.0% |
   splines:                                  5.347     5.347   0.1% |
LCAO initialization:                       378.126     0.484   0.0% |
 LCAO eigensolver:                          15.945     0.004   0.0% |
  Blacs Orbital Layouts:                     1.232     0.002   0.0% |
   General diagonalize:                      1.202     1.202   0.0% |
   Redistribute coefs:                       0.018     0.018   0.0% |
   Send coefs to domains:                    0.010     0.010   0.0% |
  Calculate projections:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                14.266     0.002   0.0% |
   Scalapack redistribute:                   0.036     0.036   0.0% |
   blocked summation:                       14.228    14.228   0.1% |
  Potential matrix:                          0.216     0.216   0.0% |
  SparseAtomicCorrection:                    0.024     0.024   0.0% |
  Sum over cells:                            0.185     0.185   0.0% |
 LCAO to grid:                             358.395   358.395   3.5% ||
 Set positions (LCAO WFS):                   3.301     0.040   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.025     0.025   0.0% |
  ST tci:                                    0.526     0.526   0.0% |
  Scalapack redistribute:                    0.065     0.065   0.0% |
  blocked summation:                         2.466     2.466   0.0% |
  mktci:                                     0.177     0.177   0.0% |
PWDescriptor:                                0.938     0.938   0.0% |
Redistribute:                                0.009     0.009   0.0% |
SCF-cycle:                                9506.581   556.414   5.4% |-|
 Davidson:                                6915.900  1823.154  17.7% |------|
  Apply H:                                 633.162   620.385   6.0% |-|
   HMM T:                                   12.778    12.778   0.1% |
  Subspace diag:                          1160.060     0.031   0.0% |
   calc_h_matrix:                          822.272   194.597   1.9% ||
    Apply H:                               627.675   613.843   6.0% |-|
     HMM T:                                 13.832    13.832   0.1% |
   diagonalize:                             49.041    49.041   0.5% |
   rotate_psi:                             288.716   288.716   2.8% ||
  calc. matrices:                         2500.086  1274.075  12.4% |----|
   Apply H:                               1226.011  1200.572  11.7% |----|
    HMM T:                                  25.439    25.439   0.2% |
  diagonalize:                             263.281   263.281   2.6% ||
  rotate_psi:                              536.156   536.156   5.2% |-|
 Density:                                  765.308     0.006   0.0% |
  Atomic density matrices:                   4.017     4.017   0.0% |
  Mix:                                     381.547   381.547   3.7% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          379.604   379.598   3.7% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                             1228.318     2.052   0.0% |
  Atomic:                                   50.582    22.562   0.2% |
   XC Correction:                           28.020    28.020   0.3% |
  Calculate atomic Hamiltonians:           321.963   321.963   3.1% ||
  Communicate:                              25.867    25.867   0.3% |
  Poisson:                                   0.755     0.755   0.0% |
  XC 3D grid:                              827.098   118.876   1.2% |
   VdW-DF integral:                        708.222    25.635   0.2% |
    Convolution:                            40.128    40.128   0.4% |
    FFT:                                    20.109    20.109   0.2% |
    gather:                                324.956   324.956   3.2% ||
    hmm1:                                   12.945    12.945   0.1% |
    hmm2:                                   30.254    30.254   0.3% |
    iFFT:                                   20.717    20.717   0.2% |
    potential:                             233.476     2.786   0.0% |
     collect:                               38.672    38.672   0.4% |
     p1:                                    98.192    98.192   1.0% |
     p2:                                    42.593    42.593   0.4% |
     sum:                                   51.233    51.233   0.5% |
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                            40.641     0.003   0.0% |
  calc_s_matrix:                             5.525     5.525   0.1% |
  inverse-cholesky:                          1.564     1.564   0.0% |
  projections:                              25.731    25.731   0.3% |
  rotate_psi_s:                              7.818     7.818   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      82.687    82.687   0.8% |
-------------------------------------------------------------------
Total:                                             10292.336 100.0%

Memory usage: 1.50 GiB
Date: Fri Oct 14 10:09:43 2022
