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

User:   thorkong@node028.cluster
Date:   Sat Oct  8 22:10:57 2022
Arch:   x86_64
Pid:    24296
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: -3266654.431352

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: 250.75 MiB
  Calculator: 1115.12 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: 1055.00 MiB
      Arrays psit_nG: 496.99 MiB
      Eigensolver: 538.43 MiB
      Projections: 2.46 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: 74
Number of atomic orbitals: 1106
Number of bands in calculation: 488
Number of valence electrons: 806
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     2.884095    0.047753   10.016648    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.579165    1.850681   11.263364    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.203493    1.849885   11.279590    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.275823    0.010656   10.039114    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277170   -0.011828   12.604708    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203589    1.850637   13.915051    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.577351    1.850151   13.910339    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.888569    0.008746   12.611732    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892233    0.000204   15.226368    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587025    1.848665   16.539985    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201337    1.849290   16.534936    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277159   -0.003328   15.232515    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.276307    0.002261   17.858384    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204262    1.850764   19.157893    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585688    1.850510   19.164047    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894891   -0.001613   17.852061    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893487   -0.000136   20.480222    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579422    1.858565   21.780174    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.208804    1.859216   21.776176    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.280477   -0.000436   20.493323    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.285578   -0.001154   23.167826    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.210704    1.895936   24.372579    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.576601    1.898058   24.375454    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894264   -0.000184   23.082184    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.886265    3.655985   10.020263    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.593198    5.551522   11.225529    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202775    5.551694   11.310117    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276628    3.689173   10.039237    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276839    3.712709   12.600409    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203374    5.551653   13.911885    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.588300    5.551665   13.898532    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888198    3.692157   12.616535    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892509    3.700678   15.234841    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585947    5.552752   16.534481    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.201997    5.553109   16.540681    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278793    3.704337   15.225711    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278014    3.699269   17.851651    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204525    5.551362   19.166348    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.583461    5.550904   19.158595    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895560    3.702214   17.857846    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893284    3.700854   20.477242    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.579711    5.543155   21.775940    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208426    5.542884   21.781008    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.270112    3.702039   20.480894    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.270456    3.702314   23.130481    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.212865    5.503310   24.376197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.575385    5.504781   24.374553    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893428    3.701587   23.112366    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.826055    1.849192   11.261812    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.521524    0.046237   10.018255    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.517186    0.008442   12.616797    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.826929    1.849465   13.911879    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.818687    1.852208   16.541407    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513394    0.000657   15.234139    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510761   -0.001262   17.858525    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818004    1.847174   19.167211    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820069    1.838791   21.792303    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.508430   -0.000163   20.494142    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.503920   -0.000014   23.167319    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820296    1.862644   24.353946    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.811282    5.552634   11.225051    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.520320    3.653894   10.017375    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.517458    3.692817   12.612616    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.816519    5.551922   13.899358    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.820439    5.549260   16.534591    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511177    3.700932   15.228766    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509740    3.702845   17.853103    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819674    5.554812   19.160324    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819739    5.563321   21.787957    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.519339    3.701342   20.482408    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.518114    3.700808   23.128916    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.821102    5.540528   24.354069    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.894618   -0.003745   25.993519    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.202285    5.555212    8.398297    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:19:18 -5587.756556
iter:   2 22:21:03 -5635.553084  -0.42  -1.14
iter:   3 22:22:21 -5564.188411  -0.57  -1.08
iter:   4 22:23:34 -5567.301434  -1.05  -1.27
iter:   5 22:24:47 -5665.504562  -1.16  -1.35
iter:   6 22:26:23 -5561.748753  -1.62  -1.21
iter:   7 22:27:46 -5546.391880  -2.23  -1.54
iter:   8 22:29:01 -5528.471044  -1.31  -1.61
iter:   9 22:30:16 -5529.468395  -2.16  -1.71
iter:  10 22:31:30 -5536.147786  -2.37  -1.78
iter:  11 22:32:44 -5531.601682  -1.81  -1.70
iter:  12 22:33:59 -5531.122695  -1.83  -1.83
iter:  13 22:35:15 -5529.553433  -3.06  -1.86
iter:  14 22:36:30 -5529.897508  -2.29  -1.93
iter:  15 22:37:46 -5526.107178  -2.04  -1.90
iter:  16 22:39:03 -5526.043967  -2.94  -2.45
iter:  17 22:40:18 -5525.666545  -3.62  -2.43
iter:  18 22:41:33 -5525.586715  -3.53  -2.70
iter:  19 22:43:01 -5525.628114c -3.23  -2.80
iter:  20 22:44:16 -5525.571101c -3.80  -2.90
iter:  21 22:45:32 -5525.566097c -4.64  -3.00
iter:  22 22:46:48 -5525.556233c -4.29  -3.21
iter:  23 22:48:03 -5525.552434c -4.95  -3.21
iter:  24 22:49:18 -5525.552857c -5.06  -3.32
iter:  25 22:50:32 -5525.550637c -5.27  -3.34
iter:  26 22:51:47 -5525.550978c -5.84  -3.39
iter:  27 22:53:13 -5525.550798c -5.47  -3.42
iter:  28 22:54:27 -5525.550316c -5.58  -3.50
iter:  29 22:55:42 -5525.549991c -5.73  -3.74
iter:  30 22:57:26 -5525.549176c -5.90  -3.75
iter:  31 22:59:34 -5525.549058c -5.94  -4.02c
iter:  32 23:00:58 -5525.548811c -6.38  -4.20c
iter:  33 23:02:08 -5525.548842c -7.59c -4.46c

Converged after 33 iterations.

Dipole moment: (-70.301978, -3.422040, -0.000949) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +513.499827
Potential:     -574.316238
External:        +0.000000
XC:            -5463.337313
Entropy (-ST):   -0.717151
Local:           -1.036543
--------------------------
Free energy:   -5525.907418
Extrapolated:  -5525.548842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.48517    1.62277
  0   402      0.64072    0.95180
  0   403      0.74197    0.49610
  0   404      0.81196    0.28154

  1   401      0.28508    1.93905
  1   402      0.31480    1.91881
  1   403      0.33050    1.90566
  1   404      0.44574    1.72903


Fermi level: 0.63107

No gap

Forces in eV/Ang:
  0 Cu    0.04446   -0.13542   -0.06424
  1 Cu    0.11667   -0.00219   -0.04644
  2 Cu   -0.00771    0.00165   -0.01309
  3 Cu    0.00965   -0.00990    0.05318
  4 Cu   -0.00025    0.03834   -0.03872
  5 Cu   -0.00607   -0.00078    0.06109
  6 Cu    0.01391    0.00068    0.01115
  7 Cu    0.02740   -0.04831   -0.10133
  8 Cu    0.00368   -0.00320   -0.01444
  9 Cu   -0.02085    0.00939    0.00124
 10 Cu    0.00674    0.00451    0.05586
 11 Cu   -0.00488    0.00077   -0.04734
 12 Cu    0.00479   -0.01198   -0.03620
 13 Cu    0.00057   -0.00301    0.04625
 14 Cu   -0.00829    0.00027    0.01734
 15 Cu   -0.00371    0.00581    0.01064
 16 Cu    0.00430   -0.00100   -0.02307
 17 Cu    0.03080   -0.04802    0.10032
 18 Cu   -0.03067   -0.04926    0.11430
 19 Cu   -0.03103    0.00058   -0.04687
 20 Cu   -0.08255    0.00170   -0.13863
 21 Cu   -0.03447   -0.12502    0.06422
 22 Cu    0.04065   -0.13755    0.05374
 23 Cu    0.00247   -0.00105   -0.05226
 24 Cu    0.03631    0.12411   -0.06564
 25 Cu   -0.07653    0.00334    0.12913
 26 Cu   -0.00230    0.00101    0.04796
 27 Cu    0.00474    0.01440    0.04449
 28 Cu    0.00094   -0.03822   -0.01531
 29 Cu   -0.00405    0.00089    0.02900
 30 Cu   -0.02520    0.00012    0.04680
 31 Cu    0.03071    0.04962   -0.11725
 32 Cu    0.00076    0.00359   -0.04441
 33 Cu    0.00116   -0.00662    0.03389
 34 Cu    0.00328   -0.00578   -0.00880
 35 Cu   -0.00778   -0.00452   -0.01198
 36 Cu   -0.01683    0.00634   -0.00021
 37 Cu   -0.00230    0.00256    0.01663
 38 Cu   -0.00108    0.00373    0.04506
 39 Cu   -0.00719   -0.00452   -0.05384
 40 Cu    0.00633    0.00083   -0.05675
 41 Cu    0.02811    0.04877    0.12313
 42 Cu   -0.02732    0.04792    0.09820
 43 Cu    0.00624   -0.00414   -0.01192
 44 Cu    0.10999    0.00222    0.02707
 45 Cu   -0.04267    0.13631    0.06272
 46 Cu    0.05055    0.13623    0.06016
 47 Cu    0.00804   -0.00154    0.00584
 48 Cu   -0.11033   -0.00227   -0.03036
 49 Cu   -0.05227   -0.13518   -0.06178
 50 Cu   -0.02756   -0.04899   -0.12604
 51 Cu   -0.00738    0.00407    0.01348
 52 Cu    0.01752   -0.00620    0.00242
 53 Cu    0.00025   -0.00436   -0.04284
 54 Cu   -0.00012    0.00663   -0.03199
 55 Cu    0.00826    0.00458    0.01457
 56 Cu   -0.00050    0.03751    0.01328
 57 Cu    0.02704   -0.00025   -0.04415
 58 Cu    0.07966   -0.00338   -0.13204
 59 Cu   -0.00439   -0.01571   -0.04403
 60 Cu    0.08036   -0.00164    0.13551
 61 Cu   -0.04247    0.13652   -0.05531
 62 Cu   -0.03025    0.04833   -0.10357
 63 Cu    0.02988   -0.00050    0.04981
 64 Cu   -0.00447    0.01183    0.03873
 65 Cu    0.00744    0.00032   -0.01563
 66 Cu    0.02147   -0.00942    0.00034
 67 Cu    0.00530   -0.00085    0.05042
 68 Cu    0.00068   -0.03766    0.03696
 69 Cu   -0.01210   -0.00056   -0.00977
 70 Cu   -0.11563    0.00227    0.04336
 71 Cu   -0.00931    0.01126   -0.05268
 72 Cl   -0.00343   -0.00522   -0.32697
 73 Cl    0.00349    0.00528    0.32072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888541    0.034211   10.010224    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.590832    1.850462   11.258720    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202722    1.850050   11.278281    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.276788    0.009666   10.044432    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277145   -0.007994   12.600836    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202982    1.850559   13.921160    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.578742    1.850219   13.911454    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891309    0.003915   12.601599    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892601   -0.000116   15.224924    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584940    1.849604   16.540109    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202011    1.849741   16.540522    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276671   -0.003251   15.227781    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.276786    0.001063   17.854764    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204319    1.850463   19.162518    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584859    1.850537   19.165781    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894520   -0.001032   17.853125    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893917   -0.000236   20.477915    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582502    1.853763   21.790206    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205737    1.854290   21.787606    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277374   -0.000378   20.488636    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277323   -0.000984   23.153963    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.207257    1.883434   24.379001    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.580666    1.884303   24.380828    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894511   -0.000289   23.076958    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.889896    3.668396   10.013699    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585545    5.551856   11.238442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202545    5.551795   11.314913    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277102    3.690613   10.043686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276933    3.708887   12.598878    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202969    5.551742   13.914785    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585780    5.551677   13.903212    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891269    3.697119   12.604810    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892585    3.701037   15.230400    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586063    5.552090   16.537870    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202325    5.552531   16.539801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278015    3.703885   15.224513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276331    3.699903   17.851630    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204295    5.551618   19.168011    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.583353    5.551277   19.163101    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894841    3.701762   17.852462    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893917    3.700937   20.471567    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582522    5.548032   21.788253    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205694    5.547676   21.790828    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.270736    3.701625   20.479702    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.281455    3.702536   23.133188    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.208598    5.516941   24.382469    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.580440    5.518404   24.380569    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894232    3.701433   23.112950    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815022    1.848965   11.258776    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.516297    0.032719   10.012077    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.514430    0.003543   12.604193    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.826191    1.849872   13.913227    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820439    1.851588   16.541649    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513419    0.000221   15.229855    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510749   -0.000599   17.855326    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818830    1.847632   19.168668    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820019    1.842542   21.793631    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511134   -0.000188   20.489727    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511886   -0.000352   23.154115    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819857    1.861073   24.349543    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819318    5.552470   11.238602    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.516073    3.667546   10.011844    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.514433    3.697650   12.602259    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819507    5.551872   13.904339    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819992    5.550443   16.538464    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511921    3.700964   15.227203    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511887    3.701903   17.853137    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820204    5.554727   19.165366    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819807    5.559555   21.791653    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.518129    3.701286   20.481431    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.506551    3.701035   23.133252    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820171    5.541654   24.348801    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.894275   -0.004267   25.960822    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.202634    5.555740    8.430369    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:04:13 -5525.952238  -2.76
iter:   2 23:05:37 -5525.960962  -3.15  -2.54
iter:   3 23:07:06 -5525.855450c -3.49  -2.56
iter:   4 23:08:29 -5525.640638c -4.02  -2.62
iter:   5 23:10:12 -5525.616613c -3.84  -3.01
iter:   6 23:11:40 -5525.612051c -5.01  -3.48
iter:   7 23:12:58 -5525.611739c -4.73  -3.59
iter:   8 23:14:25 -5525.611706c -5.90  -3.78
iter:   9 23:15:53 -5525.610687c -5.43  -3.86
iter:  10 23:17:25 -5525.610744c -6.10  -4.12c
iter:  11 23:18:49 -5525.610478c -6.92  -4.01c
iter:  12 23:20:03 -5525.610456c -6.42  -4.28c
iter:  13 23:21:17 -5525.610466c -6.70  -4.39c
iter:  14 23:22:48 -5525.610495c -7.17  -4.42c
iter:  15 23:24:53 -5525.610442c -7.20  -4.54c
iter:  16 23:26:34 -5525.610430c -7.05  -4.61c
iter:  17 23:27:59 -5525.610439c -7.50c -4.80c

Converged after 17 iterations.

Dipole moment: (-70.301701, -2.155393, 0.000368) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +512.154288
Potential:     -572.913265
External:        +0.000000
XC:            -5463.492220
Entropy (-ST):   -0.715964
Local:           -1.001260
--------------------------
Free energy:   -5525.968421
Extrapolated:  -5525.610439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.51403    1.63482
  0   402      0.67485    0.94543
  0   403      0.77236    0.50535
  0   404      0.84678    0.27681

  1   401      0.31985    1.93790
  1   402      0.34740    1.91900
  1   403      0.36359    1.90545
  1   404      0.47670    1.73343


Fermi level: 0.66392

No gap

Forces in eV/Ang:
  0 Cu    0.00743   -0.10006   -0.03080
  1 Cu    0.06894   -0.00052   -0.05951
  2 Cu   -0.00320    0.00088   -0.05025
  3 Cu    0.00360   -0.00112    0.04085
  4 Cu    0.00035    0.05490   -0.00176
  5 Cu   -0.00104   -0.00080    0.00773
  6 Cu    0.02162    0.00041   -0.01819
  7 Cu    0.00878   -0.01840   -0.04085
  8 Cu   -0.00158    0.00144   -0.00844
  9 Cu   -0.00725    0.00313   -0.00378
 10 Cu    0.00313    0.00213    0.02996
 11 Cu    0.00033    0.00373   -0.02561
 12 Cu    0.00361   -0.00674   -0.02331
 13 Cu    0.00134    0.00085    0.03700
 14 Cu   -0.00480    0.00170    0.01460
 15 Cu   -0.00217    0.00344    0.00503
 16 Cu    0.00035   -0.00049   -0.01290
 17 Cu    0.01094   -0.01844    0.04241
 18 Cu   -0.00924   -0.01961    0.05547
 19 Cu   -0.00952    0.00103   -0.02677
 20 Cu   -0.03636    0.00197   -0.08592
 21 Cu   -0.00272   -0.09140    0.03207
 22 Cu    0.00605   -0.09866    0.02012
 23 Cu    0.00250    0.00085   -0.05308
 24 Cu    0.00223    0.09239   -0.03415
 25 Cu   -0.03533   -0.00015    0.08429
 26 Cu   -0.00212   -0.00087    0.05725
 27 Cu    0.00170    0.00353    0.04021
 28 Cu    0.00191   -0.05517    0.01109
 29 Cu    0.00002    0.00047    0.01262
 30 Cu   -0.00972   -0.00008    0.02563
 31 Cu    0.00975    0.01969   -0.05377
 32 Cu   -0.00142   -0.00090   -0.03669
 33 Cu    0.00067   -0.00288    0.01887
 34 Cu    0.00238   -0.00349   -0.00377
 35 Cu   -0.00349   -0.00400   -0.00045
 36 Cu   -0.00605    0.00623    0.00242
 37 Cu    0.00152   -0.00139    0.00864
 38 Cu    0.00001   -0.00113    0.03545
 39 Cu   -0.00293   -0.00208   -0.02923
 40 Cu    0.00140    0.00080   -0.00859
 41 Cu    0.00919    0.01827    0.05731
 42 Cu   -0.00829    0.01831    0.04253
 43 Cu    0.02019   -0.00172    0.01613
 44 Cu    0.06938   -0.00103    0.05432
 45 Cu   -0.00790    0.09910    0.02877
 46 Cu    0.01039    0.09826    0.02795
 47 Cu    0.00352   -0.00086    0.05541
 48 Cu   -0.06665    0.00098   -0.05163
 49 Cu   -0.00955   -0.09929   -0.02998
 50 Cu   -0.00916   -0.01826   -0.05566
 51 Cu   -0.02009    0.00171   -0.01634
 52 Cu    0.00654   -0.00621   -0.00257
 53 Cu    0.00076    0.00117   -0.03484
 54 Cu   -0.00036    0.00283   -0.01884
 55 Cu    0.00381    0.00369    0.00036
 56 Cu   -0.00161    0.05480   -0.00809
 57 Cu    0.00967    0.00009   -0.02561
 58 Cu    0.03340    0.00011   -0.08216
 59 Cu   -0.00137   -0.00347   -0.04138
 60 Cu    0.03901   -0.00191    0.08800
 61 Cu   -0.00522    0.09971   -0.02220
 62 Cu   -0.01087    0.01848   -0.04087
 63 Cu    0.01015   -0.00099    0.02687
 64 Cu   -0.00320    0.00671    0.02360
 65 Cu    0.00550   -0.00176   -0.01423
 66 Cu    0.00748   -0.00309    0.00328
 67 Cu   -0.00015   -0.00342    0.02573
 68 Cu   -0.00000   -0.05451    0.00490
 69 Cu   -0.02107   -0.00042    0.01789
 70 Cu   -0.07094    0.00054    0.06213
 71 Cu   -0.00334    0.00103   -0.04206
 72 Cl   -0.00352   -0.00632   -0.23156
 73 Cl    0.00353    0.00630    0.23174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895923    0.011726    9.999559    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.610201    1.850098   11.251010    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201441    1.850324   11.276108    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.278390    0.008024   10.053261    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277104   -0.001629   12.594409    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.201974    1.850430   13.931303    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.581050    1.850331   13.913305    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895859   -0.004105   12.584775    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893212   -0.000646   15.222526    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.581479    1.851164   16.540315    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203130    1.850490   16.549796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.275861   -0.003124   15.219920    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277580   -0.000925   17.848754    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204414    1.849963   19.170197    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583482    1.850583   19.168661    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893903   -0.000068   17.854891    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894632   -0.000403   20.474084    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587615    1.845790   21.806863    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.200644    1.846113   21.806583    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.272223   -0.000280   20.480855    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.263617   -0.000701   23.130948    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.201534    1.862676   24.389663    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.587415    1.861467   24.389751    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894921   -0.000463   23.068282    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.895925    3.689002   10.002800    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.572839    5.552411   11.259881    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202162    5.551962   11.322876    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277888    3.693002   10.051072    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277090    3.702541   12.596337    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202297    5.551891   13.919601    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581595    5.551697   13.910982    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896368    3.705357   12.585343    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892712    3.701632   15.223027    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586255    5.550991   16.543496    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202869    5.551571   16.538340    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276724    3.703135   15.222525    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.273538    3.700955   17.851596    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203912    5.552042   19.170773    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.583175    5.551897   19.170582    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893648    3.701010   17.843523    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894969    3.701076   20.462144    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.587189    5.556129   21.808697    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.201159    5.555633   21.807131    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.271771    3.700938   20.477722    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.299716    3.702905   23.137681    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.201513    5.539571   24.392882    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.588834    5.541022   24.390558    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895567    3.701179   23.113919    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.796703    1.848588   11.253735    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.507619    0.010276   10.001820    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.509854   -0.004590   12.583266    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.824966    1.850547   13.915465    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.823347    1.850559   16.542050    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513460   -0.000502   15.222742    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510729    0.000503   17.850015    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820202    1.848393   19.171086    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819936    1.848771   21.795835    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.515624   -0.000228   20.482397    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.525112   -0.000914   23.132194    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819129    1.858465   24.342232    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.832660    5.552197   11.261100    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.509023    3.690213   10.002661    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.509409    3.705673   12.585063    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.824467    5.551789   13.912608    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819251    5.552408   16.544895    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513157    3.701016   15.224608    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.515451    3.700340   17.853194    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.821084    5.554585   19.173737    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819920    5.553301   21.797790    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.516121    3.701193   20.479808    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487354    3.701413   23.140451    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.818625    5.543523   24.340054    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.893705   -0.005133   25.906536    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.203212    5.556616    8.483618    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:30:42 -5526.482748  -2.33
iter:   2 23:31:58 -5525.955174  -2.84  -2.34
iter:   3 23:33:28 -5525.777363  -3.58  -2.53
iter:   4 23:34:54 -5526.001527c -3.49  -2.72
iter:   5 23:36:47 -5525.665831c -3.49  -2.53
iter:   6 23:38:16 -5525.651954c -4.46  -3.27
iter:   7 23:39:43 -5525.652428c -4.38  -3.41
iter:   8 23:41:04 -5525.651590c -5.51  -3.56
iter:   9 23:42:51 -5525.650013c -5.19  -3.66
iter:  10 23:44:22 -5525.649376c -5.82  -3.95
iter:  11 23:45:32 -5525.649434c -5.88  -4.01c
iter:  12 23:46:46 -5525.649142c -5.96  -3.91
iter:  13 23:48:08 -5525.649245c -6.15  -4.16c
iter:  14 23:49:24 -5525.649213c -6.97  -4.22c
iter:  15 23:50:46 -5525.649082c -6.60  -4.30c
iter:  16 23:52:07 -5525.649041c -6.34  -4.31c
iter:  17 23:53:36 -5525.649091c -6.75  -4.43c
iter:  18 23:55:04 -5525.649067c -7.32  -4.39c
iter:  19 23:56:16 -5525.649032c -7.11  -4.60c
iter:  20 23:57:36 -5525.649009c -7.07  -4.72c
iter:  21 23:59:03 -5525.649014c -7.88c -4.81c

Converged after 21 iterations.

Dipole moment: (-70.233302, -0.028956, 0.001649) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +513.904301
Potential:     -574.249904
External:        +0.000000
XC:            -5463.949194
Entropy (-ST):   -0.714167
Local:           -0.997132
--------------------------
Free energy:   -5526.006097
Extrapolated:  -5525.649014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.56130    1.65313
  0   402      0.73066    0.93407
  0   403      0.82163    0.52160
  0   404      0.90364    0.26897

  1   401      0.37617    1.93621
  1   402      0.40079    1.91911
  1   403      0.41784    1.90479
  1   404      0.52695    1.74092


Fermi level: 0.71745

No gap

Forces in eV/Ang:
  0 Cu   -0.06062   -0.03529    0.01615
  1 Cu   -0.00909    0.00229   -0.07554
  2 Cu    0.00535   -0.00019   -0.09741
  3 Cu   -0.00629    0.01669    0.01337
  4 Cu    0.00110    0.08431    0.05728
  5 Cu    0.00727   -0.00101   -0.08159
  6 Cu    0.03324   -0.00069   -0.06543
  7 Cu   -0.02299    0.03505    0.05860
  8 Cu   -0.00943    0.00685    0.00463
  9 Cu    0.01607   -0.00912   -0.01332
 10 Cu   -0.00279   -0.00358   -0.01661
 11 Cu    0.00896    0.00830    0.01518
 12 Cu    0.00174    0.00102    0.00394
 13 Cu    0.00254    0.00504    0.01916
 14 Cu    0.00111    0.00203    0.00805
 15 Cu    0.00007   -0.00217   -0.00134
 16 Cu   -0.00621    0.00009    0.00697
 17 Cu   -0.02395    0.03424   -0.05790
 18 Cu    0.02807    0.03324   -0.04734
 19 Cu    0.02715    0.00242    0.00491
 20 Cu    0.03329    0.00342   -0.01169
 21 Cu    0.05831   -0.03229   -0.01324
 22 Cu   -0.05958   -0.03137   -0.02678
 23 Cu    0.00265    0.00446   -0.07396
 24 Cu   -0.05996    0.03391    0.00945
 25 Cu    0.03103   -0.00625    0.01601
 26 Cu   -0.00213   -0.00440    0.08137
 27 Cu   -0.00337   -0.01768    0.02739
 28 Cu    0.00320   -0.08401    0.05073
 29 Cu    0.00671    0.00005   -0.01554
 30 Cu    0.01818   -0.00022   -0.00713
 31 Cu   -0.02624   -0.03384    0.05123
 32 Cu   -0.00416   -0.00598   -0.02087
 33 Cu   -0.00014    0.00516   -0.00885
 34 Cu    0.00099    0.00211    0.00278
 35 Cu    0.00352   -0.00223    0.02080
 36 Cu    0.01248    0.00721    0.01093
 37 Cu    0.00779   -0.00587   -0.00690
 38 Cu    0.00167   -0.00697    0.01538
 39 Cu    0.00389    0.00362    0.01660
 40 Cu   -0.00674    0.00089    0.07443
 41 Cu   -0.02375   -0.03592   -0.05727
 42 Cu    0.02477   -0.03446   -0.05446
 43 Cu    0.04148    0.00178    0.06240
 44 Cu   -0.00072   -0.00691    0.08568
 45 Cu    0.05905    0.03378   -0.01985
 46 Cu   -0.06490    0.03209   -0.01680
 47 Cu   -0.00524    0.00004    0.10839
 48 Cu    0.00407    0.00685   -0.08054
 49 Cu    0.06762   -0.03357    0.01335
 50 Cu    0.02247    0.03639    0.06106
 51 Cu   -0.03997   -0.00175   -0.06451
 52 Cu   -0.01263   -0.00722   -0.01285
 53 Cu    0.00085    0.00792   -0.01691
 54 Cu   -0.00046   -0.00519    0.00777
 55 Cu   -0.00352    0.00182   -0.02410
 56 Cu   -0.00310    0.08521   -0.04579
 57 Cu   -0.02012    0.00044    0.00349
 58 Cu   -0.03653    0.00629   -0.01281
 59 Cu    0.00363    0.01907   -0.03078
 60 Cu   -0.02793   -0.00335    0.01480
 61 Cu    0.06240    0.03293    0.02318
 62 Cu    0.02283   -0.03476    0.06188
 63 Cu   -0.02470   -0.00244   -0.00867
 64 Cu   -0.00128   -0.00099   -0.00517
 65 Cu    0.00137   -0.00297   -0.00937
 66 Cu   -0.01605    0.00916    0.01154
 67 Cu   -0.00902   -0.00785   -0.01867
 68 Cu   -0.00086   -0.08547   -0.05230
 69 Cu   -0.03412    0.00046    0.06334
 70 Cu    0.00637   -0.00240    0.08026
 71 Cu    0.00656   -0.01818   -0.01682
 72 Cl   -0.00440   -0.00768   -0.03574
 73 Cl    0.00445    0.00770    0.03918

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.891091    0.005323    9.999681    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.611925    1.850270   11.242722    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201783    1.850342   11.266461    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.278000    0.009406   10.055729    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277204    0.007321   12.599048    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202537    1.850316   13.924827    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584552    1.850280   13.907270    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894260   -0.001813   12.588147    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892389   -0.000060   15.222650    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.582559    1.850497   16.539064    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203012    1.850247   16.549444    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276613   -0.002310   15.220324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277854   -0.001094   17.848326    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204670    1.850380   19.173067    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583404    1.850785   19.169820    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893828   -0.000147   17.854999    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894131   -0.000416   20.474240    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.586000    1.848010   21.803535    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202657    1.848209   21.804581    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.274140   -0.000035   20.480283    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.264977   -0.000335   23.126739    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.206367    1.856793   24.389821    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.582597    1.855392   24.388375    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895231   -0.000058   23.060016    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.890975    3.695021   10.002247    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.574116    5.551885   11.264293    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201906    5.551562   11.331758    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277670    3.691625   10.054693    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277418    3.693623   12.600868    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202852    5.551915   13.918754    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.582780    5.551679   13.911339    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894531    3.703211   12.587653    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892330    3.701137   15.220034    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586268    5.551339   16.543400    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203037    5.551645   16.538411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276889    3.702820   15.224256    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.274362    3.701788   17.852642    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204609    5.551536   19.170480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.583311    5.551311   19.173062    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893862    3.701258   17.843920    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894462    3.701180   20.468028    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585533    5.553765   21.805937    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202930    5.553390   21.804086    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.275894    3.701017   20.483449    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.302095    3.702290   23.146513    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.206235    5.545849   24.392372    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.583726    5.547137   24.390283    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895243    3.701148   23.124459    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.794639    1.849195   11.245325    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512950    0.004043   10.001727    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511399   -0.002185   12.586324    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820962    1.850469   13.909569    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.822523    1.849728   16.540870    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513547    0.000162   15.220164    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510683    0.000152   17.850049    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820048    1.848670   19.169095    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819627    1.857790   21.791733    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.514294   -0.000191   20.481749    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.523377   -0.000386   23.128025    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819380    1.859947   24.338296    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.831766    5.551838   11.265538    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.514070    3.696414   10.003656    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510929    3.703410   12.588700    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822760    5.551544   13.912884    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819028    5.552576   16.545260    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513454    3.700738   15.223361    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.514387    3.701010   17.854310    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820336    5.553813   19.173067    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819852    5.544254   21.793589    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512575    3.701224   20.485674    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.485393    3.701234   23.149124    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819048    5.542028   24.337266    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.893206   -0.005987   25.895826    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.203717    5.557473    8.494519    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:01:06 -5525.699782  -3.36
iter:   2 00:02:25 -5525.679447  -4.18  -3.05
iter:   3 00:03:39 -5525.674657c -4.94  -3.24
iter:   4 00:04:51 -5525.673200c -5.17  -3.31
iter:   5 00:06:21 -5525.668581c -4.64  -3.36
iter:   6 00:07:45 -5525.667517c -5.66  -3.79
iter:   7 00:09:04 -5525.667405c -6.48  -3.91
iter:   8 00:10:18 -5525.667441c -5.88  -3.99
iter:   9 00:11:47 -5525.667608c -6.38  -4.22c
iter:  10 00:13:29 -5525.667500c -7.19  -4.32c
iter:  11 00:15:21 -5525.667406c -6.27  -4.43c
iter:  12 00:16:45 -5525.667368c -7.51c -4.39c

Converged after 12 iterations.

Dipole moment: (-70.404610, -0.139806, 0.001584) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +513.983935
Potential:     -574.284322
External:        +0.000000
XC:            -5464.009276
Entropy (-ST):   -0.713549
Local:           -1.000930
--------------------------
Free energy:   -5526.024142
Extrapolated:  -5525.667368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.56670    1.64938
  0   402      0.73347    0.94048
  0   403      0.82646    0.51879
  0   404      0.90911    0.26577

  1   401      0.37701    1.93819
  1   402      0.40580    1.91841
  1   403      0.42151    1.90518
  1   404      0.53131    1.74031


Fermi level: 0.72155

No gap

Forces in eV/Ang:
  0 Cu   -0.03351   -0.03075    0.02313
  1 Cu    0.00033   -0.00093   -0.05459
  2 Cu    0.00193   -0.00103   -0.08388
  3 Cu   -0.00392   -0.01066    0.01457
  4 Cu    0.00019    0.03680    0.03068
  5 Cu    0.00202   -0.00056   -0.05239
  6 Cu    0.01043    0.00042   -0.02422
  7 Cu   -0.00829    0.02987    0.02831
  8 Cu    0.00138    0.00663    0.00335
  9 Cu    0.00902   -0.00068   -0.01293
 10 Cu   -0.00173   -0.00012   -0.02266
 11 Cu    0.00204    0.01123    0.00690
 12 Cu    0.00222    0.00182    0.00871
 13 Cu   -0.00212    0.00736    0.00206
 14 Cu    0.00359    0.00637   -0.00338
 15 Cu    0.00206   -0.00104    0.00319
 16 Cu   -0.00126   -0.00132   -0.00224
 17 Cu   -0.00782    0.02938   -0.02933
 18 Cu    0.00931    0.03049   -0.02270
 19 Cu   -0.00193    0.00124    0.01020
 20 Cu    0.00276   -0.00005   -0.02170
 21 Cu    0.03035   -0.02913   -0.01567
 22 Cu   -0.03106   -0.02949   -0.02552
 23 Cu    0.00074    0.00180   -0.06043
 24 Cu   -0.03132    0.02956    0.01570
 25 Cu    0.00215   -0.00113    0.02284
 26 Cu   -0.00048   -0.00181    0.06378
 27 Cu   -0.00220    0.00937    0.02052
 28 Cu    0.00064   -0.03783    0.03185
 29 Cu    0.00170    0.00134    0.00014
 30 Cu   -0.00388    0.00031   -0.01234
 31 Cu   -0.00969   -0.03062    0.02358
 32 Cu    0.00206   -0.00748   -0.00397
 33 Cu    0.00334    0.00085   -0.00798
 34 Cu   -0.00167    0.00119   -0.00704
 35 Cu    0.00141   -0.01019    0.00977
 36 Cu    0.00715   -0.00042    0.01357
 37 Cu   -0.00142   -0.00648   -0.00517
 38 Cu    0.00361   -0.00708    0.00000
 39 Cu    0.00214   -0.00005    0.01890
 40 Cu   -0.00157    0.00053    0.05086
 41 Cu   -0.00778   -0.02963   -0.02632
 42 Cu    0.00787   -0.02977   -0.02741
 43 Cu    0.01290   -0.00066    0.02145
 44 Cu    0.00348   -0.00194    0.06093
 45 Cu    0.03256    0.03036   -0.02311
 46 Cu   -0.03623    0.03019   -0.02031
 47 Cu   -0.00176    0.00101    0.08896
 48 Cu   -0.00194    0.00194   -0.05739
 49 Cu    0.03824   -0.03053    0.02053
 50 Cu    0.00871    0.02975    0.02723
 51 Cu   -0.01196    0.00068   -0.02270
 52 Cu   -0.00684    0.00020   -0.01700
 53 Cu   -0.00288    0.00722   -0.00235
 54 Cu   -0.00327   -0.00067    0.00457
 55 Cu   -0.00120    0.01006   -0.01241
 56 Cu   -0.00042    0.03813   -0.03065
 57 Cu    0.00391   -0.00027    0.01067
 58 Cu   -0.00363    0.00115   -0.02072
 59 Cu    0.00246   -0.00866   -0.02159
 60 Cu   -0.00112    0.00009    0.02386
 61 Cu    0.03313    0.02987    0.02567
 62 Cu    0.00876   -0.02958    0.03041
 63 Cu    0.00237   -0.00129   -0.01209
 64 Cu   -0.00176   -0.00160   -0.01253
 65 Cu   -0.00287   -0.00651    0.00113
 66 Cu   -0.00882    0.00052    0.00990
 67 Cu   -0.00190   -0.01109   -0.00949
 68 Cu   -0.00001   -0.03709   -0.02961
 69 Cu   -0.01091   -0.00046    0.02319
 70 Cu   -0.00136    0.00089    0.05781
 71 Cu    0.00421    0.00994   -0.01560
 72 Cl   -0.00438   -0.00559    0.00205
 73 Cl    0.00453    0.00565    0.00206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884075   -0.003974    9.999858    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.614427    1.850519   11.230690    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202280    1.850368   11.252456    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277435    0.011414   10.059311    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277348    0.020315   12.605782    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203354    1.850149   13.915425    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.589636    1.850206   13.898508    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891940    0.001513   12.593043    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.891194    0.000791   15.222829    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584126    1.849528   16.537248    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202841    1.849893   16.548933    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277705   -0.001128   15.220910    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278251   -0.001339   17.847706    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205043    1.850985   19.177234    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583291    1.851077   19.171503    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893718   -0.000263   17.855156    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893405   -0.000436   20.474467    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583655    1.851232   21.798704    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205579    1.851253   21.801675    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276923    0.000320   20.479454    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.266950    0.000196   23.120629    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.213384    1.848251   24.390050    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.575603    1.846574   24.386378    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895681    0.000530   23.048016    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.883788    3.703759   10.001444    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.575969    5.551121   11.270697    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201533    5.550981   11.344654    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277353    3.689625   10.059950    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277894    3.680675   12.607446    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203657    5.551951   13.917525    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.584500    5.551652   13.911856    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891864    3.700095   12.591006    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.891775    3.700419   15.215688    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586286    5.551844   16.543262    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203281    5.551752   16.538515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277129    3.702363   15.226770    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.275559    3.702998   17.854160    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.205621    5.550800   19.170056    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.583509    5.550460   19.176662    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894173    3.701616   17.844495    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893727    3.701331   20.476571    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583130    5.550333   21.801931    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205500    5.550134   21.799666    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.281880    3.701131   20.491763    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.305550    3.701398   23.159333    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.213090    5.554963   24.391631    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.576311    5.556013   24.389885    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894771    3.701105   23.139760    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.791641    1.850077   11.233114    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.520688   -0.005006   10.001591    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513641    0.001305   12.590764    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815150    1.850355   13.901010    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.821328    1.848522   16.539156    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.513672    0.001126   15.216422    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510615   -0.000358   17.850098    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819825    1.849072   19.166205    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819179    1.870882   21.785777    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512362   -0.000137   20.480809    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.520857    0.000381   23.121973    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819744    1.862098   24.332581    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.830468    5.551317   11.271980    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.521398    3.705417   10.005101    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513134    3.700126   12.593980    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820282    5.551188   13.913285    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818705    5.552820   16.545791    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513885    3.700334   15.221549    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512843    3.701982   17.855929    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819249    5.552691   19.172093    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819755    5.531120   21.787491    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.507427    3.701269   20.494189    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.482545    3.700973   23.161715    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819662    5.539857   24.333218    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.892482   -0.007227   25.880279    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.204451    5.558717    8.510345    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:18:44 -5525.744567  -3.05
iter:   2 00:20:02 -5525.762949  -3.81  -2.90
iter:   3 00:21:29 -5525.713959c -4.23  -2.88
iter:   4 00:23:03 -5525.685345c -4.89  -3.04
iter:   5 00:24:26 -5525.682350c -4.25  -3.28
iter:   6 00:25:50 -5525.680296c -5.41  -3.65
iter:   7 00:27:09 -5525.680000c -5.98  -3.75
iter:   8 00:28:28 -5525.680063c -5.76  -3.84
iter:   9 00:30:04 -5525.680552c -6.13  -4.00c
iter:  10 00:31:29 -5525.680218c -6.56  -3.95
iter:  11 00:32:52 -5525.680049c -6.95  -4.21c
iter:  12 00:34:04 -5525.679918c -6.19  -4.32c
iter:  13 00:35:49 -5525.679899c -6.48  -4.45c
iter:  14 00:37:17 -5525.679857c -7.41c -4.58c

Converged after 14 iterations.

Dipole moment: (-70.644506, -0.298491, 0.000503) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +514.659234
Potential:     -574.839428
External:        +0.000000
XC:            -5464.146484
Entropy (-ST):   -0.712800
Local:           -0.996779
--------------------------
Free energy:   -5526.036257
Extrapolated:  -5525.679857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.57586    1.64353
  0   402      0.73866    0.95025
  0   403      0.83495    0.51366
  0   404      0.91851    0.26065

  1   401      0.37916    1.94111
  1   402      0.41402    1.91756
  1   403      0.42875    1.90510
  1   404      0.53877    1.73962


Fermi level: 0.72870

No gap

Forces in eV/Ang:
  0 Cu    0.00044   -0.02387    0.03030
  1 Cu    0.00392   -0.00469   -0.02473
  2 Cu   -0.00210   -0.00197   -0.05851
  3 Cu   -0.00082   -0.03630    0.01937
  4 Cu   -0.00142   -0.01906   -0.01011
  5 Cu   -0.00503    0.00029   -0.00942
  6 Cu   -0.01602    0.00164    0.03488
  7 Cu    0.00894    0.02272   -0.00716
  8 Cu    0.01421    0.00640    0.00466
  9 Cu   -0.00001    0.00956   -0.00374
 10 Cu    0.00067    0.00437   -0.02391
 11 Cu   -0.00619    0.01359    0.00366
 12 Cu    0.00216    0.00239    0.01299
 13 Cu   -0.00742    0.01033   -0.02259
 14 Cu    0.00684    0.01190   -0.02030
 15 Cu    0.00318    0.00046    0.00842
 16 Cu    0.00540   -0.00285   -0.01655
 17 Cu    0.01082    0.02357    0.00456
 18 Cu   -0.01275    0.02732    0.00596
 19 Cu   -0.03443   -0.00050    0.01129
 20 Cu   -0.03742   -0.00441   -0.03984
 21 Cu   -0.00344   -0.02310   -0.01918
 22 Cu    0.00428   -0.02487   -0.02389
 23 Cu   -0.00217   -0.00188   -0.04683
 24 Cu    0.00332    0.02258    0.02289
 25 Cu   -0.03622    0.00513    0.03555
 26 Cu    0.00202    0.00184    0.04401
 27 Cu    0.00016    0.03489    0.01524
 28 Cu   -0.00277    0.01663    0.00092
 29 Cu   -0.00510    0.00273    0.02398
 30 Cu   -0.02741    0.00101   -0.01229
 31 Cu    0.00985   -0.02663   -0.00866
 32 Cu    0.00962   -0.00938    0.02313
 33 Cu    0.00562   -0.00401   -0.00123
 34 Cu   -0.00359   -0.00020   -0.01355
 35 Cu   -0.00056   -0.01909    0.00226
 36 Cu    0.00148   -0.01003    0.01231
 37 Cu   -0.01202   -0.00735   -0.00344
 38 Cu    0.00543   -0.00712   -0.02172
 39 Cu   -0.00112   -0.00463    0.02069
 40 Cu    0.00527   -0.00016    0.01525
 41 Cu    0.01026   -0.02186    0.01086
 42 Cu   -0.01181   -0.02345    0.00422
 43 Cu   -0.02157   -0.00365   -0.03532
 44 Cu    0.00003    0.00487    0.02354
 45 Cu   -0.00054    0.02430   -0.02665
 46 Cu   -0.00042    0.02573   -0.02409
 47 Cu    0.00250    0.00210    0.05556
 48 Cu   -0.00149   -0.00482   -0.02418
 49 Cu    0.00130   -0.02502    0.02782
 50 Cu   -0.00684    0.02132   -0.01335
 51 Cu    0.02160    0.00368    0.03596
 52 Cu   -0.00047    0.00966   -0.01314
 53 Cu   -0.00722    0.00616    0.02130
 54 Cu   -0.00483    0.00427   -0.00026
 55 Cu    0.00108    0.01938   -0.00073
 56 Cu    0.00314   -0.01725   -0.00393
 57 Cu    0.02966   -0.00118    0.01405
 58 Cu    0.04004   -0.00514   -0.03555
 59 Cu    0.00015   -0.03550   -0.01377
 60 Cu    0.03422    0.00440    0.04002
 61 Cu   -0.00338    0.02409    0.02767
 62 Cu   -0.00756   -0.02306   -0.00708
 63 Cu    0.03275    0.00047   -0.00971
 64 Cu   -0.00165   -0.00202   -0.01525
 65 Cu   -0.00862   -0.01096    0.01966
 66 Cu    0.00031   -0.00980    0.00369
 67 Cu    0.00668   -0.01390   -0.00183
 68 Cu    0.00155    0.01968    0.00683
 69 Cu    0.01644   -0.00146   -0.03415
 70 Cu   -0.00216    0.00470    0.02413
 71 Cu    0.00112    0.03686   -0.01783
 72 Cl   -0.00396   -0.00947    0.02865
 73 Cl    0.00394    0.00949   -0.02732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881832   -0.011548   10.002576    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.616996    1.850084   11.222846    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202169    1.850181   11.240507    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277222    0.008155   10.063345    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277249    0.023696   12.606923    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203066    1.850108   13.911346    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.590018    1.850362   13.898991    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892280    0.004796   12.593160    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892308    0.001787   15.223261    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584527    1.850283   16.536145    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202914    1.850275   16.546695    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277409    0.000818   15.221063    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278689   -0.001296   17.848512    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204387    1.852313   19.176867    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.583907    1.852487   19.170128    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893983   -0.000199   17.856239    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893751   -0.000764   20.472527    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584224    1.854569   21.798320    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205025    1.854915   21.802333    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.273957    0.000410   20.479887    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.262829   -0.000059   23.112530    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.215401    1.841159   24.388698    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.573746    1.839055   24.383541    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895645    0.000544   23.037726    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.881709    3.710862   10.002959    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.571991    5.551414   11.278350    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201585    5.550964   11.354944    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277295    3.692780   10.064101    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277788    3.677049   12.609959    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203376    5.552271   13.919940    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581941    5.551752   13.911192    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892202    3.696483   12.590200    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.892611    3.699156   15.216062    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586916    5.551539   16.543414    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203020    5.551714   16.536995    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277083    3.700065   15.227876    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276018    3.702444   17.856087    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204687    5.549740   19.169683    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584166    5.549392   19.176158    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894100    3.701208   17.846427    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894076    3.701381   20.480992    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583588    5.547107   21.802780    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204946    5.546796   21.799384    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.281933    3.700738   20.491050    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.308001    3.701601   23.167161    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.215277    5.562522   24.389075    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.573879    5.563633   24.387714    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894940    3.701300   23.151822    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.789206    1.849875   11.225421    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.523325   -0.012606   10.003943    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513496    0.004492   12.589783    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815156    1.850752   13.901713    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820986    1.849038   16.537085    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512940    0.002128   15.216848    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510062   -0.000026   17.849769    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819937    1.851380   19.165144    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819340    1.874490   21.783160    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.515101   -0.000246   20.481526    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.525022    0.000089   23.114429    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819858    1.858924   24.328415    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.834484    5.551575   11.280196    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.523464    3.712911   10.008117    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512870    3.696823   12.594234    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823173    5.551095   13.912885    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818356    5.552815   16.544729    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513190    3.698990   15.222823    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512490    3.701202   17.856966    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819605    5.550735   19.172020    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819892    5.527758   21.786225    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.507084    3.701123   20.493702    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.480042    3.701405   23.169681    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819930    5.543127   24.329175    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.891735   -0.008792   25.874055    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.205199    5.560286    8.516760    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:39:15 -5525.711233  -3.48
iter:   2 00:40:40 -5525.708952  -4.23  -3.13
iter:   3 00:42:00 -5525.699825c -4.74  -3.16
iter:   4 00:43:29 -5525.689082c -5.35  -3.25
iter:   5 00:44:46 -5525.687889c -4.76  -3.56
iter:   6 00:46:05 -5525.687257c -5.83  -3.95
iter:   7 00:47:54 -5525.687242c -6.26  -4.08c
iter:   8 00:49:37 -5525.687280c -6.66  -4.20c
iter:   9 00:50:58 -5525.687287c -6.66  -4.31c
iter:  10 00:52:12 -5525.687281c -7.25  -4.52c
iter:  11 00:53:37 -5525.687242c -7.45c -4.49c

Converged after 11 iterations.

Dipole moment: (-70.564745, 0.015758, 0.001899) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +514.996677
Potential:     -575.076734
External:        +0.000000
XC:            -5464.252821
Entropy (-ST):   -0.712855
Local:           -0.997936
--------------------------
Free energy:   -5526.043670
Extrapolated:  -5525.687242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.57658    1.64630
  0   402      0.74090    0.94735
  0   403      0.83540    0.51831
  0   404      0.92119    0.25835

  1   401      0.38139    1.94079
  1   402      0.41654    1.91689
  1   403      0.42997    1.90551
  1   404      0.53982    1.74100


Fermi level: 0.73037

No gap

Forces in eV/Ang:
  0 Cu    0.00606   -0.02654    0.01724
  1 Cu   -0.00917   -0.00186   -0.00660
  2 Cu   -0.00056   -0.00191   -0.03951
  3 Cu    0.00083   -0.03607   -0.00617
  4 Cu   -0.00046   -0.00594   -0.00775
  5 Cu   -0.00154    0.00000   -0.00055
  6 Cu   -0.01281   -0.00065    0.02578
  7 Cu    0.00414    0.01662   -0.00367
  8 Cu    0.00233    0.00081   -0.00035
  9 Cu    0.00148    0.00384    0.00809
 10 Cu   -0.00149    0.00306   -0.01039
 11 Cu   -0.00093    0.00083    0.00601
 12 Cu   -0.00183    0.00349    0.00694
 13 Cu   -0.00137    0.00015   -0.01915
 14 Cu    0.00361    0.00058   -0.01013
 15 Cu    0.00247    0.00338   -0.00256
 16 Cu    0.00230    0.00045   -0.01777
 17 Cu    0.00394    0.01697    0.00029
 18 Cu   -0.00427    0.01824    0.00073
 19 Cu   -0.00668   -0.00068   -0.00315
 20 Cu   -0.00548   -0.00051   -0.02484
 21 Cu   -0.00716   -0.02739   -0.01191
 22 Cu    0.00777   -0.02754   -0.01299
 23 Cu   -0.00055   -0.00097   -0.02920
 24 Cu    0.00725    0.02610    0.01363
 25 Cu   -0.00451    0.00116    0.02014
 26 Cu    0.00058    0.00093    0.02695
 27 Cu    0.00026    0.03510   -0.00670
 28 Cu   -0.00089    0.00642   -0.00654
 29 Cu   -0.00225   -0.00041    0.01833
 30 Cu   -0.00354   -0.00037    0.00273
 31 Cu    0.00407   -0.01815   -0.00239
 32 Cu    0.00200   -0.00012    0.01652
 33 Cu    0.00058   -0.00362   -0.00711
 34 Cu   -0.00197   -0.00347   -0.00104
 35 Cu    0.00192   -0.00144    0.00317
 36 Cu    0.00006   -0.00501   -0.00917
 37 Cu   -0.00173   -0.00091   -0.00235
 38 Cu    0.00071   -0.00035   -0.01258
 39 Cu    0.00195   -0.00298    0.00704
 40 Cu    0.00146   -0.00005    0.00113
 41 Cu    0.00354   -0.01734    0.00098
 42 Cu   -0.00433   -0.01670    0.00218
 43 Cu   -0.01474    0.00039   -0.02362
 44 Cu   -0.01022    0.00247    0.00445
 45 Cu   -0.00596    0.02800   -0.01554
 46 Cu    0.00676    0.02887   -0.01237
 47 Cu    0.00090    0.00196    0.03712
 48 Cu    0.01013   -0.00238   -0.00581
 49 Cu   -0.00628   -0.02724    0.01422
 50 Cu   -0.00301    0.01721   -0.00269
 51 Cu    0.01470   -0.00043    0.02325
 52 Cu    0.00002    0.00520    0.00664
 53 Cu   -0.00073    0.00028    0.00981
 54 Cu   -0.00030    0.00348    0.00418
 55 Cu   -0.00165    0.00174   -0.00475
 56 Cu    0.00127   -0.00616    0.00312
 57 Cu    0.00486    0.00043   -0.00308
 58 Cu    0.00660   -0.00117   -0.02174
 59 Cu    0.00004   -0.03524    0.00526
 60 Cu    0.00396    0.00044    0.02347
 61 Cu   -0.00727    0.02605    0.01476
 62 Cu   -0.00347   -0.01686   -0.00201
 63 Cu    0.00614    0.00071    0.00255
 64 Cu    0.00191   -0.00369   -0.00982
 65 Cu   -0.00357   -0.00053    0.00799
 66 Cu   -0.00119   -0.00373   -0.01062
 67 Cu    0.00121   -0.00116   -0.00830
 68 Cu    0.00073    0.00570    0.00425
 69 Cu    0.01354    0.00063   -0.02591
 70 Cu    0.00972    0.00189    0.00545
 71 Cu   -0.00047    0.03620    0.00465
 72 Cl   -0.00358   -0.00855    0.03741
 73 Cl    0.00381    0.00861   -0.03012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.879267   -0.020206   10.005682    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.619934    1.849588   11.213879    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202042    1.849968   11.226849    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.276979    0.004430   10.067956    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277134    0.027560   12.608227    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202737    1.850060   13.906684    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.590455    1.850541   13.899543    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892669    0.008547   12.593295    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893581    0.002925   15.223755    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.584986    1.851146   16.534885    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202999    1.850712   16.544138    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277071    0.003042   15.221237    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.279189   -0.001246   17.849434    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203638    1.853831   19.176448    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584611    1.854099   19.168556    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894286   -0.000127   17.857475    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894147   -0.001139   20.470309    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584875    1.858384   21.797881    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204393    1.859101   21.803086    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.270566    0.000513   20.480383    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.258117   -0.000351   23.103272    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.217707    1.833052   24.387153    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.571625    1.830461   24.380298    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895604    0.000560   23.025962    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.879332    3.718982   10.004692    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.567443    5.551749   11.287098    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201644    5.550945   11.366706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277228    3.696386   10.068846    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277668    3.672905   12.612831    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203055    5.552636   13.922702    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.579015    5.551867   13.910433    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892588    3.692355   12.589279    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893567    3.697713   15.216489    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587635    5.551191   16.543587    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202721    5.551671   16.535257    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277031    3.697439   15.229139    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276544    3.701810   17.858290    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203620    5.548528   19.169256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584917    5.548171   19.175581    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894017    3.700741   17.848636    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894476    3.701437   20.486044    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584112    5.543420   21.803752    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204313    5.542980   21.799061    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.281994    3.700288   20.490234    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.310803    3.701833   23.176110    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.217778    5.571163   24.386152    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.571100    5.572344   24.385232    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895133    3.701524   23.165610    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.786422    1.849644   11.216627    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.526339   -0.021293   10.006631    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513331    0.008135   12.588662    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.815163    1.851205   13.902517    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820595    1.849629   16.534718    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512103    0.003274   15.217334    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509431    0.000353   17.849392    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820066    1.854017   19.163931    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819524    1.878615   21.780169    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.518232   -0.000371   20.482347    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.529783   -0.000246   23.105806    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819989    1.855295   24.323653    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.839074    5.551870   11.289588    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.525825    3.721478   10.011565    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512567    3.693048   12.594524    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.826477    5.550989   13.912427    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.817956    5.552808   16.543515    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512397    3.697453   15.224279    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.512085    3.700311   17.858151    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.820011    5.548499   19.171936    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820048    5.523915   21.784777    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.506692    3.700956   20.493146    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.477182    3.701899   23.178787    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820237    5.546865   24.324554    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.890882   -0.010581   25.866940    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.206055    5.562080    8.524093    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:55:52 -5525.731604  -3.41
iter:   2 00:57:23 -5525.839722  -3.86  -3.01
iter:   3 00:58:48 -5525.696016c -4.32  -2.72
iter:   4 01:00:02 -5525.692865c -5.39  -3.37
iter:   5 01:01:31 -5525.691739c -4.75  -3.51
iter:   6 01:02:49 -5525.691017c -5.85  -3.86
iter:   7 01:04:02 -5525.690951c -6.22  -4.01c
iter:   8 01:05:18 -5525.691024c -6.57  -4.12c
iter:   9 01:06:46 -5525.691192c -6.65  -4.16c
iter:  10 01:08:05 -5525.690990c -6.63  -4.06c
iter:  11 01:09:25 -5525.690956c -7.43c -4.52c

Converged after 11 iterations.

Dipole moment: (-70.468703, 0.374833, 0.000586) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +515.679586
Potential:     -575.619284
External:        +0.000000
XC:            -5464.402140
Entropy (-ST):   -0.712987
Local:           -0.992624
--------------------------
Free energy:   -5526.047449
Extrapolated:  -5525.690956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.57835    1.64947
  0   402      0.74437    0.94431
  0   403      0.83698    0.52326
  0   404      0.92524    0.25570

  1   401      0.38469    1.94054
  1   402      0.42020    1.91624
  1   403      0.43268    1.90564
  1   404      0.54215    1.74221


Fermi level: 0.73323

No gap

Forces in eV/Ang:
  0 Cu    0.01699   -0.02674    0.00848
  1 Cu   -0.02175    0.00116    0.01568
  2 Cu    0.00075   -0.00129   -0.01570
  3 Cu    0.00253   -0.03426   -0.02328
  4 Cu    0.00058    0.00393   -0.00492
  5 Cu    0.00172    0.00001    0.01260
  6 Cu   -0.01201   -0.00270    0.02144
  7 Cu   -0.00000    0.01111   -0.00166
  8 Cu   -0.00931   -0.00534   -0.00237
  9 Cu    0.00167   -0.00179    0.02257
 10 Cu   -0.00402    0.00150    0.00651
 11 Cu    0.00382   -0.01223    0.01190
 12 Cu   -0.00657    0.00440    0.00443
 13 Cu    0.00473   -0.01079   -0.01442
 14 Cu    0.00019   -0.01127    0.00201
 15 Cu    0.00202    0.00597   -0.01162
 16 Cu   -0.00053    0.00412   -0.02122
 17 Cu   -0.00190    0.01136   -0.00135
 18 Cu    0.00306    0.01045   -0.00229
 19 Cu    0.01995   -0.00057   -0.01748
 20 Cu    0.02677    0.00358   -0.01372
 21 Cu   -0.01486   -0.02763   -0.00823
 22 Cu    0.01540   -0.02643   -0.00544
 23 Cu    0.00119    0.00024   -0.00978
 24 Cu    0.01614    0.02663    0.00977
 25 Cu    0.02728   -0.00297    0.01048
 26 Cu   -0.00087   -0.00028    0.00934
 27 Cu    0.00062    0.03356   -0.01980
 28 Cu    0.00078   -0.00012   -0.01364
 29 Cu    0.00040   -0.00394    0.01770
 30 Cu    0.01874   -0.00213    0.02060
 31 Cu   -0.00068   -0.01035    0.00286
 32 Cu   -0.00563    0.00998    0.01317
 33 Cu   -0.00477   -0.00338   -0.01101
 34 Cu   -0.00080   -0.00648    0.01520
 35 Cu    0.00451    0.01670    0.00562
 36 Cu   -0.00282    0.00022   -0.02879
 37 Cu    0.00833    0.00610    0.00008
 38 Cu   -0.00465    0.00694   -0.00308
 39 Cu    0.00521   -0.00097   -0.00472
 40 Cu   -0.00208   -0.00019   -0.01420
 41 Cu   -0.00232   -0.01401   -0.00684
 42 Cu    0.00236   -0.01119    0.00258
 43 Cu   -0.01033    0.00425   -0.01451
 44 Cu   -0.02145    0.00006   -0.01922
 45 Cu   -0.01574    0.02771   -0.00700
 46 Cu    0.01811    0.02811   -0.00369
 47 Cu   -0.00052    0.00128    0.01384
 48 Cu    0.02144    0.00002    0.01686
 49 Cu   -0.01912   -0.02711    0.00522
 50 Cu    0.00011    0.01372    0.00710
 51 Cu    0.01045   -0.00434    0.01553
 52 Cu    0.00213    0.00049    0.02914
 53 Cu    0.00608   -0.00615    0.00243
 54 Cu    0.00466    0.00282    0.01163
 55 Cu   -0.00427   -0.01648   -0.00609
 56 Cu   -0.00048    0.00071    0.01253
 57 Cu   -0.01908    0.00235   -0.02014
 58 Cu   -0.02710    0.00293   -0.01194
 59 Cu   -0.00025   -0.03370    0.02059
 60 Cu   -0.02645   -0.00375    0.01249
 61 Cu   -0.01641    0.02535    0.00693
 62 Cu   -0.00021   -0.01104    0.00140
 63 Cu   -0.01866    0.00065    0.01781
 64 Cu    0.00628   -0.00509   -0.00287
 65 Cu    0.00142    0.01054   -0.00166
 66 Cu   -0.00138    0.00234   -0.02306
 67 Cu   -0.00343    0.01203   -0.01350
 68 Cu   -0.00021   -0.00448    0.00410
 69 Cu    0.01281    0.00250   -0.02035
 70 Cu    0.02244   -0.00117   -0.01780
 71 Cu   -0.00214    0.03449    0.02395
 72 Cl   -0.00342   -0.00882    0.05088
 73 Cl    0.00376    0.00882   -0.04691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.880049   -0.025129   10.008209    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.618048    1.849505   11.212749    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202089    1.849737   11.220494    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277107   -0.000634   10.066937    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277141    0.028611   12.608143    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202773    1.850056   13.906183    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.589051    1.850338   13.902352    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892779    0.011340   12.593556    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893190    0.002819   15.223795    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585392    1.851308   16.536764    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202589    1.851033   16.543436    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277296    0.002632   15.222788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278671   -0.000689   17.850522    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203793    1.853334   19.174295    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584976    1.853588   19.167923    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894645    0.000482   17.856718    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894266   -0.000864   20.467369    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584877    1.861231   21.797191    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204485    1.862024   21.802597    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.271267    0.000474   20.479137    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.259342   -0.000143   23.099285    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.216975    1.828157   24.385268    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.572447    1.825583   24.378188    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895670    0.000566   23.021125    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.880164    3.723775   10.006851    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.568756    5.551601   11.290591    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201613    5.550933   11.371477    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277251    3.701301   10.068203    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277667    3.672126   12.612357    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202948    5.552376   13.925520    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.579802    5.551696   13.911907    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892624    3.689467   12.589752    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893407    3.698158   15.218516    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587433    5.550719   16.542329    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202484    5.551022   16.536151    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277507    3.698126   15.230171    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276512    3.701471   17.856169    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203996    5.548679   19.169009    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584744    5.548403   19.174558    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894544    3.700461   17.849363    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894425    3.701428   20.486559    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.584040    5.540360   21.802891    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204331    5.540153   21.798811    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.280609    3.700559   20.488055    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.308885    3.701967   23.176950    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.217095    5.576184   24.383891    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.571892    5.577447   24.383487    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895133    3.701758   23.171804    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.788325    1.849519   11.215596    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.525533   -0.026282   10.008654    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513329    0.011145   12.589484    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.816586    1.850927   13.904799    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820607    1.850022   16.536804    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512374    0.003090   15.218247    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.509654    0.000782   17.850624    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819643    1.853360   19.162876    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819577    1.879443   21.780459    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.517494   -0.000184   20.480951    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.528592   -0.000103   23.102215    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820025    1.850357   24.324392    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.837811    5.551645   11.293506    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.524992    3.726231   10.013949    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512495    3.690251   12.595155    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.825863    5.551034   13.913727    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.818480    5.552198   16.542456    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512149    3.697922   15.224896    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511727    3.700193   17.856191    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819851    5.548880   19.170259    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820091    5.522820   21.784696    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.508188    3.701144   20.490452    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.479181    3.701981   23.179747    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820170    5.551957   24.325659    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.890244   -0.012114   25.872104    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.206727    5.563615    8.519448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:11:26 -5525.763342  -3.68
iter:   2 01:12:48 -5525.719822  -3.77  -2.87
iter:   3 01:14:11 -5525.701668c -4.77  -3.17
iter:   4 01:15:29 -5525.695422c -5.65  -3.37
iter:   5 01:16:51 -5525.694834c -5.25  -3.70
iter:   6 01:18:17 -5525.694773c -6.43  -4.12c
iter:   7 01:19:30 -5525.694770c -6.16  -4.17c
iter:   8 01:20:56 -5525.694745c -7.31  -4.33c
iter:   9 01:22:16 -5525.694700c -7.05  -4.45c
iter:  10 01:24:14 -5525.694669c -6.84  -4.61c
iter:  11 01:26:02 -5525.694683c -7.47c -4.56c

Converged after 11 iterations.

Dipole moment: (-70.461752, 0.725010, 0.000188) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +515.807660
Potential:     -575.735782
External:        +0.000000
XC:            -5464.412685
Entropy (-ST):   -0.713493
Local:           -0.997130
--------------------------
Free energy:   -5526.051429
Extrapolated:  -5525.694683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.57528    1.65262
  0   402      0.74279    0.94235
  0   403      0.83505    0.52306
  0   404      0.92208    0.25833

  1   401      0.38538    1.93898
  1   402      0.41843    1.91608
  1   403      0.43038    1.90593
  1   404      0.53971    1.74324


Fermi level: 0.73125

No gap

Forces in eV/Ang:
  0 Cu    0.01492   -0.01849   -0.00073
  1 Cu   -0.01245    0.00155    0.00604
  2 Cu    0.00038    0.00135   -0.00072
  3 Cu    0.00104   -0.02114   -0.00647
  4 Cu    0.00126   -0.00522   -0.00447
  5 Cu    0.00074    0.00146    0.01546
  6 Cu   -0.00300    0.00109    0.01517
  7 Cu   -0.00141    0.00730    0.00148
  8 Cu   -0.00297   -0.00067   -0.00151
  9 Cu   -0.00332   -0.00506    0.01117
 10 Cu    0.00061   -0.00487    0.00157
 11 Cu    0.00006   -0.00577    0.00767
 12 Cu   -0.00145   -0.00367   -0.00541
 13 Cu    0.00315   -0.00072    0.00150
 14 Cu   -0.00364   -0.00087    0.00960
 15 Cu   -0.00085   -0.00435   -0.01568
 16 Cu   -0.00062    0.00192   -0.00893
 17 Cu   -0.00135    0.00751   -0.00163
 18 Cu    0.00251    0.00768   -0.00502
 19 Cu    0.01224   -0.00056   -0.00705
 20 Cu    0.01223    0.00105   -0.02292
 21 Cu   -0.01368   -0.01802   -0.00296
 22 Cu    0.01461   -0.01767   -0.00031
 23 Cu    0.00043    0.00160   -0.01630
 24 Cu    0.01450    0.01749    0.00374
 25 Cu    0.01152   -0.00218    0.02265
 26 Cu   -0.00019   -0.00160    0.01640
 27 Cu    0.00105    0.01956   -0.00622
 28 Cu    0.00090    0.00528   -0.00770
 29 Cu    0.00098   -0.00209    0.00787
 30 Cu    0.01115   -0.00170    0.00615
 31 Cu   -0.00135   -0.00790    0.00637
 32 Cu   -0.00315    0.00083   -0.00164
 33 Cu   -0.00183    0.00429    0.00507
 34 Cu    0.00103    0.00442    0.01597
 35 Cu   -0.00062    0.00614   -0.00554
 36 Cu   -0.00257    0.00438   -0.01101
 37 Cu    0.00302    0.00059    0.00180
 38 Cu   -0.00284    0.00031   -0.00315
 39 Cu   -0.00042    0.00481   -0.00100
 40 Cu   -0.00039   -0.00129   -0.01654
 41 Cu   -0.00127   -0.00716   -0.00516
 42 Cu    0.00260   -0.00693   -0.00041
 43 Cu   -0.00221    0.00066   -0.01646
 44 Cu   -0.01190    0.00047   -0.00572
 45 Cu   -0.01415    0.01907    0.00161
 46 Cu    0.01521    0.02009    0.00183
 47 Cu   -0.00024   -0.00141    0.00054
 48 Cu    0.01240   -0.00051    0.00553
 49 Cu   -0.01580   -0.01944   -0.00105
 50 Cu    0.00048    0.00748    0.00645
 51 Cu    0.00243   -0.00047    0.01606
 52 Cu    0.00274   -0.00447    0.01146
 53 Cu    0.00331   -0.00036    0.00337
 54 Cu    0.00245   -0.00424   -0.00507
 55 Cu    0.00096   -0.00607    0.00493
 56 Cu   -0.00073   -0.00554    0.00838
 57 Cu   -0.01134    0.00152   -0.00598
 58 Cu   -0.01185    0.00221   -0.02299
 59 Cu   -0.00066   -0.01956    0.00685
 60 Cu   -0.01128   -0.00104    0.02275
 61 Cu   -0.01528    0.01707    0.00096
 62 Cu    0.00059   -0.00775    0.00321
 63 Cu   -0.01164    0.00041    0.00727
 64 Cu    0.00145    0.00375    0.00572
 65 Cu    0.00406    0.00086   -0.00971
 66 Cu    0.00374    0.00498   -0.01104
 67 Cu    0.00026    0.00570   -0.00795
 68 Cu   -0.00108    0.00551    0.00485
 69 Cu    0.00299   -0.00090   -0.01541
 70 Cu    0.01269   -0.00157   -0.00609
 71 Cu   -0.00070    0.02113    0.00715
 72 Cl   -0.00378   -0.00981    0.03503
 73 Cl    0.00381    0.00979   -0.03418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.881307   -0.033051   10.012274    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.615014    1.849371   11.210930    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202165    1.849367   11.210270    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277313   -0.008781   10.065299    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277151    0.030302   12.608007    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202831    1.850049   13.905377    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586793    1.850012   13.906871    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892956    0.015833   12.593976    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892560    0.002648   15.223860    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586045    1.851568   16.539788    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201930    1.851551   16.542306    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277659    0.001974   15.225285    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277837    0.000208   17.852273    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204040    1.852536   19.170830    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585562    1.852767   19.166905    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895223    0.001462   17.855499    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894457   -0.000421   20.462639    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584881    1.865812   21.796081    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204633    1.866726   21.801811    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.272395    0.000413   20.477134    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.261313    0.000192   23.092869    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.215798    1.820280   24.382235    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.573771    1.817734   24.374793    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895776    0.000576   23.013343    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.881501    3.731487   10.010325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.570867    5.551363   11.296211    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201563    5.550913   11.379154    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277287    3.709210   10.067168    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277666    3.670873   12.611596    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202774    5.551957   13.930054    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581068    5.551422   13.914278    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892683    3.684822   12.590513    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893149    3.698875   15.221777    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587109    5.549959   16.540304    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202104    5.549977   16.537589    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278273    3.699230   15.231830    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276461    3.700926   17.852758    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204602    5.548922   19.168611    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584466    5.548778   19.172913    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895393    3.700010   17.850531    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894344    3.701412   20.487387    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583925    5.535438   21.801505    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204360    5.535603   21.798410    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278379    3.700995   20.484548    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.305798    3.702184   23.178302    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.215997    5.584261   24.380253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.573165    5.585656   24.380679    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895132    3.702134   23.181769    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.791388    1.849319   11.213938    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.524238   -0.034309   10.011911    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513327    0.015988   12.590807    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818876    1.850480   13.908472    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820626    1.850654   16.540160    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512811    0.002794   15.219715    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510013    0.001471   17.852607    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818961    1.852303   19.161178    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819662    1.880776   21.780926    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.516306    0.000118   20.478704    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.526676    0.000128   23.096436    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820083    1.842411   24.325580    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835779    5.551283   11.299810    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.523650    3.733878   10.017786    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512379    3.685750   12.596170    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.824875    5.551107   13.915818    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819323    5.551216   16.540751    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511750    3.698675   15.225890    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511150    3.700003   17.853038    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819594    5.549493   19.167560    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820161    5.521058   21.784567    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510595    3.701447   20.486117    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.482397    3.702113   23.181291    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820061    5.560150   24.327437    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.889217   -0.014580   25.880412    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.207809    5.566083    8.511975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:28:16 -5525.887982  -3.23
iter:   2 01:29:48 -5525.777655  -3.34  -2.66
iter:   3 01:31:11 -5525.731641c -4.22  -2.91
iter:   4 01:32:27 -5525.700082c -5.00  -3.04
iter:   5 01:33:50 -5525.698581c -4.83  -3.49
iter:   6 01:35:21 -5525.698219c -6.01  -3.83
iter:   7 01:36:54 -5525.698103c -5.77  -3.97
iter:   8 01:38:18 -5525.698083c -6.45  -4.09c
iter:   9 01:40:01 -5525.698044c -6.86  -4.27c
iter:  10 01:41:18 -5525.697966c -6.69  -4.47c
iter:  11 01:42:33 -5525.697967c -7.27  -4.48c
iter:  12 01:43:47 -5525.697952c -7.55c -4.70c

Converged after 12 iterations.

Dipole moment: (-70.447118, 1.283528, -0.000614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +515.773150
Potential:     -575.700704
External:        +0.000000
XC:            -5464.418781
Entropy (-ST):   -0.714304
Local:           -0.994465
--------------------------
Free energy:   -5526.055104
Extrapolated:  -5525.697952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.56990    1.65743
  0   402      0.73970    0.93935
  0   403      0.83164    0.52198
  0   404      0.91664    0.26229

  1   401      0.38588    1.93645
  1   402      0.41477    1.91606
  1   403      0.42631    1.90627
  1   404      0.53544    1.74454


Fermi level: 0.72756

No gap

Forces in eV/Ang:
  0 Cu    0.00961   -0.01473   -0.01219
  1 Cu   -0.00028    0.00160   -0.00510
  2 Cu    0.00056    0.00309    0.01945
  3 Cu   -0.00012   -0.01431    0.00593
  4 Cu    0.00261   -0.01531    0.00197
  5 Cu   -0.00076    0.00346    0.02573
  6 Cu    0.00869    0.00560    0.00845
  7 Cu   -0.00279   -0.00077    0.00848
  8 Cu    0.00266    0.00334    0.00277
  9 Cu   -0.00693   -0.00783    0.00233
 10 Cu    0.00558   -0.01034    0.00124
 11 Cu   -0.00240   -0.00223    0.00626
 12 Cu    0.00550   -0.01263   -0.01841
 13 Cu    0.00244    0.01024    0.01475
 14 Cu   -0.00820    0.01031    0.01441
 15 Cu   -0.00416   -0.01507   -0.02237
 16 Cu   -0.00030   -0.00059    0.00487
 17 Cu   -0.00087   -0.00009   -0.00564
 18 Cu    0.00226    0.00058   -0.01318
 19 Cu    0.00590   -0.00091    0.00163
 20 Cu    0.00030   -0.00247   -0.02400
 21 Cu   -0.00887   -0.01278    0.00291
 22 Cu    0.00969   -0.01279    0.00613
 23 Cu   -0.00055    0.00210   -0.02113
 24 Cu    0.00960    0.01273   -0.00356
 25 Cu   -0.00205   -0.00075    0.02758
 26 Cu    0.00083   -0.00205    0.02159
 27 Cu    0.00084    0.01216    0.00194
 28 Cu    0.00145    0.00997    0.00420
 29 Cu    0.00129    0.00008   -0.00382
 30 Cu    0.00493   -0.00080   -0.00706
 31 Cu   -0.00222   -0.00124    0.01517
 32 Cu   -0.00129   -0.00923   -0.01289
 33 Cu    0.00262    0.01279    0.02567
 34 Cu    0.00329    0.01573    0.02074
 35 Cu   -0.00581   -0.00267   -0.01464
 36 Cu   -0.00060    0.00855    0.00647
 37 Cu   -0.00142   -0.00427    0.00101
 38 Cu   -0.00048   -0.00580   -0.00575
 39 Cu   -0.00638    0.00965   -0.00039
 40 Cu    0.00196   -0.00293   -0.02695
 41 Cu    0.00049    0.00437   -0.00662
 42 Cu    0.00283    0.00149   -0.00748
 43 Cu    0.00829   -0.00375   -0.01826
 44 Cu    0.00116    0.00107    0.00957
 45 Cu   -0.00893    0.01479    0.01180
 46 Cu    0.00934    0.01631    0.00762
 47 Cu   -0.00055   -0.00323   -0.01785
 48 Cu   -0.00001   -0.00129   -0.00776
 49 Cu   -0.00984   -0.01642   -0.00836
 50 Cu    0.00003   -0.00344    0.00882
 51 Cu   -0.00778    0.00422    0.01597
 52 Cu    0.00178   -0.00948   -0.00466
 53 Cu    0.00000    0.00489    0.00774
 54 Cu   -0.00123   -0.01209   -0.02472
 55 Cu    0.00615    0.00255    0.01444
 56 Cu   -0.00133   -0.01120   -0.00159
 57 Cu   -0.00528    0.00025    0.00628
 58 Cu    0.00097    0.00086   -0.02665
 59 Cu   -0.00049   -0.01210   -0.00164
 60 Cu    0.00154    0.00266    0.02473
 61 Cu   -0.01034    0.01291   -0.00710
 62 Cu    0.00134   -0.00085    0.00865
 63 Cu   -0.00565    0.00051   -0.00183
 64 Cu   -0.00512    0.01354    0.01885
 65 Cu    0.00746   -0.00950   -0.01435
 66 Cu    0.00743    0.00710   -0.00020
 67 Cu    0.00248    0.00236   -0.00445
 68 Cu   -0.00252    0.01642   -0.00017
 69 Cu   -0.00974   -0.00506   -0.01081
 70 Cu    0.00007   -0.00167    0.00696
 71 Cu    0.00030    0.01421   -0.00541
 72 Cl   -0.00351   -0.00960    0.01671
 73 Cl    0.00355    0.00959   -0.01784

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.292    56.292   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    278.313   278.313   2.2% ||
Hamiltonian:                               104.977     0.151   0.0% |
 Atomic:                                     4.219     1.759   0.0% |
  XC Correction:                             2.460     2.460   0.0% |
 Calculate atomic Hamiltonians:             23.466    23.466   0.2% |
 Communicate:                                2.137     2.137   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                74.945     9.027   0.1% |
  VdW-DF integral:                          65.917     1.824   0.0% |
   Convolution:                              2.784     2.784   0.0% |
   FFT:                                      1.543     1.543   0.0% |
   gather:                                  30.910    30.910   0.2% |
   hmm1:                                     0.827     0.827   0.0% |
   hmm2:                                     2.193     2.193   0.0% |
   iFFT:                                     1.622     1.622   0.0% |
   potential:                               18.840     0.209   0.0% |
    collect:                                 3.148     3.148   0.0% |
    p1:                                      8.051     8.051   0.1% |
    p2:                                      3.068     3.068   0.0% |
    sum:                                     4.363     4.363   0.0% |
   splines:                                  5.375     5.375   0.0% |
LCAO initialization:                       385.005     0.535   0.0% |
 LCAO eigensolver:                          21.103     0.003   0.0% |
  Blacs Orbital Layouts:                     1.218     0.002   0.0% |
   General diagonalize:                      1.196     1.196   0.0% |
   Redistribute coefs:                       0.012     0.012   0.0% |
   Send coefs to domains:                    0.009     0.009   0.0% |
  Calculate projections:                     0.015     0.015   0.0% |
  Distribute overlap matrix:                19.516     0.002   0.0% |
   Scalapack redistribute:                   0.023     0.023   0.0% |
   blocked summation:                       19.491    19.491   0.2% |
  Potential matrix:                          0.163     0.163   0.0% |
  SparseAtomicCorrection:                    0.022     0.022   0.0% |
  Sum over cells:                            0.166     0.166   0.0% |
 LCAO to grid:                             360.069   360.069   2.8% ||
 Set positions (LCAO WFS):                   3.299     0.031   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.016     0.016   0.0% |
  ST tci:                                    0.571     0.571   0.0% |
  Scalapack redistribute:                    0.042     0.042   0.0% |
  blocked summation:                         2.439     2.439   0.0% |
  mktci:                                     0.197     0.197   0.0% |
PWDescriptor:                                0.920     0.920   0.0% |
Redistribute:                                0.012     0.012   0.0% |
SCF-cycle:                               11861.832   485.838   3.8% |-|
 Davidson:                                9111.464  2498.686  19.5% |-------|
  Apply H:                                 814.204   800.918   6.3% |--|
   HMM T:                                   13.286    13.286   0.1% |
  Subspace diag:                          1457.713     0.036   0.0% |
   calc_h_matrix:                         1024.686   262.074   2.0% ||
    Apply H:                               762.612   748.918   5.8% |-|
     HMM T:                                 13.694    13.694   0.1% |
   diagonalize:                             63.355    63.355   0.5% |
   rotate_psi:                             369.636   369.636   2.9% ||
  calc. matrices:                         3303.199  1792.746  14.0% |-----|
   Apply H:                               1510.453  1484.180  11.6% |----|
    HMM T:                                  26.272    26.272   0.2% |
  diagonalize:                             324.769   324.769   2.5% ||
  rotate_psi:                              712.893   712.893   5.6% |-|
 Density:                                  877.667     0.007   0.0% |
  Atomic density matrices:                   3.057     3.057   0.0% |
  Mix:                                     438.011   438.011   3.4% ||
  Multipole moments:                         0.214     0.214   0.0% |
  Pseudo density:                          436.378   436.371   3.4% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                             1333.048     2.611   0.0% |
  Atomic:                                   70.615    32.142   0.3% |
   XC Correction:                           38.473    38.473   0.3% |
  Calculate atomic Hamiltonians:           367.378   367.378   2.9% ||
  Communicate:                              31.328    31.328   0.2% |
  Poisson:                                   0.979     0.979   0.0% |
  XC 3D grid:                              860.137   137.181   1.1% |
   VdW-DF integral:                        722.956    28.801   0.2% |
    Convolution:                            44.304    44.304   0.3% |
    FFT:                                    23.898    23.898   0.2% |
    gather:                                263.840   263.840   2.1% ||
    hmm1:                                   13.848    13.848   0.1% |
    hmm2:                                   34.940    34.940   0.3% |
    iFFT:                                   25.353    25.353   0.2% |
    potential:                             287.971     3.459   0.0% |
     collect:                               42.948    42.948   0.3% |
     p1:                                   129.354   129.354   1.0% |
     p2:                                    49.788    49.788   0.4% |
     sum:                                   62.422    62.422   0.5% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                            53.815     0.004   0.0% |
  calc_s_matrix:                             7.406     7.406   0.1% |
  inverse-cholesky:                          2.220     2.220   0.0% |
  projections:                              33.295    33.295   0.3% |
  rotate_psi_s:                             10.889    10.889   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     118.249   118.249   0.9% |
-------------------------------------------------------------------
Total:                                             12805.602 100.0%

Memory usage: 1.50 GiB
Date: Sun Oct  9 01:44:23 2022
