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

User:   thorkong@node026.cluster
Date:   Sat Oct  8 22:07:16 2022
Arch:   x86_64
Pid:    98420
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: -2556707.893378

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): 54614, 54705
  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*45*175 grid
  Fine grid: 90*90*350 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*90*350 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: 245.70 MiB
  Calculator: 774.03 MiB
    Density: 42.61 MiB
      Arrays: 17.67 MiB
      Localized functions: 18.14 MiB
      Mixer: 6.80 MiB
    Hamiltonian: 12.00 MiB
      Arrays: 11.56 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.44 MiB
    Wavefunctions: 719.43 MiB
      Arrays psit_nG: 336.40 MiB
      Eigensolver: 365.36 MiB
      Projections: 1.69 MiB
      Projectors: 2.09 MiB
      PW-descriptor: 13.88 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: 64
Number of atomic orbitals: 940
Number of bands in calculation: 403
Number of valence electrons: 664
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                             Cl     Cl        
                                              
                 Cl      Cl                   
          Cl            Cu    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu    CCu                   
       Cu     Cu    Cu        Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu            Cl          
                   Cl      Cl                 
                                              
        Cl     Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.876904   -0.070231   10.051394    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190349    2.199946   10.011000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.259979   -0.045657    9.986775    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.600944    2.212471    9.912055    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882544    2.999900   12.122170    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581856    0.734618   12.132651    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517569    2.986884   12.120102    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209134    0.733201   12.151872    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513084    1.506087   14.287297    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824471    3.765126   14.268607    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895291    1.503931   14.269080    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202361    3.768532   14.259898    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893322    0.011170   16.414194    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196821    2.280037   16.420049    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270599    0.006148   16.416658    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583735    2.273455   16.405157    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.875707    3.048776   18.572346    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.568534    0.776320   18.542181    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504411    3.057811   18.569174    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202826    0.791333   18.544011    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.498393    1.556589   20.716682    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830496    3.842309   20.682916    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.842256    1.522040   20.666065    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.184721    3.781674   20.745159    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523486    4.487107    9.971302    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.904264    4.499584    9.999494    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221252    5.267475   12.125245    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819902    5.252436   12.143672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128243    6.033127   14.275071    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514712    6.038498   14.280899    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508278    4.539432   16.401631    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894703    4.540777   16.414778    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202610    5.296544   18.558705    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811591    5.310465   18.538411    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.144718    6.114141   20.635046    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.515948    6.039091   20.669499    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.504197    0.005690   10.013680    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.836520    2.263195    9.940898    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.146237    2.997275   12.110948    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817689    0.748708   12.124617    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125627    1.505476   14.268654    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437141    3.772058   14.278737    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506775    0.006353   16.406420    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819177    2.277169   16.427410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.138790    3.045555   18.565134    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800646    0.777914   18.559977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.115491    1.546136   20.688627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.420759    3.831006   20.773545    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.178119    4.522404   10.012257    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.450737    5.269180   12.140937    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749560    6.039523   14.265566    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126275    4.541280   16.418804    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.439372    5.309655   18.553893    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.761389    6.090345   20.694568    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.892780    1.859684   23.268410    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.120305    4.184000    7.410567    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.817387    4.804565   23.246760    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.200177    1.243830    7.436697    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.917358    5.751062    7.435399    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.106172    0.288394   23.248170    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.781504    5.407198   23.297715    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.232692    0.621771    7.380078    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.862020    2.499892   23.198661    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.150783    3.528700    7.498432    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:13:18 -4969.736102
iter:   2 22:14:06 -4966.433846  +1.46  -0.69
iter:   3 22:15:09 -4767.313190  +1.15  -0.73
iter:   4 22:16:14 -4620.814693  -0.09  -0.84
iter:   5 22:17:08 -4494.385915  -0.70  -1.19
iter:   6 22:18:01 -4665.816145  -0.07  -1.36
iter:   7 22:18:51 -4493.404690  -1.31  -0.98
iter:   8 22:19:49 -4457.254414  -1.31  -1.35
iter:   9 22:20:42 -4459.885657  -2.56  -1.49
iter:  10 22:21:29 -4453.382686  -2.18  -1.47
iter:  11 22:22:24 -4453.684586  -2.27  -1.57
iter:  12 22:23:18 -4452.820546  -2.91  -1.53
iter:  13 22:24:06 -4452.422927  -2.11  -1.57
iter:  14 22:25:00 -4450.141183  -2.05  -1.61
iter:  15 22:26:04 -4449.558216  -3.26  -1.67
iter:  16 22:26:58 -4451.155722  -2.28  -1.70
iter:  17 22:27:45 -4449.326919  -2.41  -1.77
iter:  18 22:28:39 -4447.744764  -2.82  -1.86
iter:  19 22:29:43 -4447.843120  -3.22  -2.08
iter:  20 22:30:31 -4446.886919  -3.38  -1.99
iter:  21 22:31:24 -4447.006471  -4.01  -2.31
iter:  22 22:32:18 -4447.039073c -4.38  -2.17
iter:  23 22:33:10 -4446.859433c -4.63  -2.16
iter:  24 22:34:00 -4446.837486c -4.34  -2.27
iter:  25 22:35:06 -4446.723631c -3.68  -2.32
iter:  26 22:36:01 -4446.717981c -4.14  -2.64
iter:  27 22:36:49 -4446.682080c -4.36  -2.68
iter:  28 22:37:56 -4446.678534c -4.59  -2.98
iter:  29 22:38:57 -4446.682940c -4.85  -3.03
iter:  30 22:39:54 -4446.673720c -5.66  -2.93
iter:  31 22:41:00 -4446.684532c -5.61  -3.25
iter:  32 22:41:48 -4446.675945c -6.01  -2.97
iter:  33 22:42:40 -4446.676520c -5.41  -3.11
iter:  34 22:43:42 -4446.677570c -5.82  -3.30
iter:  35 22:44:47 -4446.677926c -5.43  -3.28
iter:  36 22:45:56 -4446.674043c -5.37  -3.26
iter:  37 22:47:02 -4446.674988c -6.04  -3.61
iter:  38 22:48:05 -4446.675019c -7.30  -3.73
iter:  39 22:49:05 -4446.675214c -6.18  -3.77
iter:  40 22:50:00 -4446.674753c -7.22  -4.09c
iter:  41 22:50:51 -4446.674873c -7.70c -4.16c

Converged after 41 iterations.

Dipole moment: (-21.418411, -14.088736, 0.000244) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +415.643431
Potential:     -459.938374
External:        +0.000000
XC:            -4401.200279
Entropy (-ST):   -1.117430
Local:           -0.620936
--------------------------
Free energy:   -4447.233587
Extrapolated:  -4446.674873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.16927    0.90031
  0   331     -0.16200    0.86447
  0   332     -0.13889    0.75327
  0   333     -0.11175    0.63069

  1   330     -0.49178    1.90739
  1   331     -0.38573    1.75404
  1   332     -0.36056    1.69441
  1   333     -0.20480    1.07746


Fermi level: -0.18927

No gap

Forces in eV/Ang:
  0 Cu    0.10773    0.23548   -0.76797
  1 Cu    0.01129    0.21942   -0.63619
  2 Cu    0.03910    0.22738   -0.50662
  3 Cu   -0.13528   -0.05506   -0.24628
  4 Cu   -0.00381   -0.02341   -0.14017
  5 Cu    0.00583    0.02050   -0.11156
  6 Cu    0.01610    0.02263   -0.12163
  7 Cu   -0.01348   -0.01293   -0.13303
  8 Cu    0.00169    0.01200   -0.02140
  9 Cu   -0.00526   -0.01249   -0.02042
 10 Cu    0.00426    0.01071    0.00059
 11 Cu    0.00638    0.00727   -0.02638
 12 Cu   -0.00995   -0.00588    0.00092
 13 Cu    0.00600    0.01349    0.01717
 14 Cu   -0.01101    0.01023    0.01339
 15 Cu   -0.00851   -0.00038    0.02203
 16 Cu    0.00485   -0.00542    0.11766
 17 Cu    0.02901   -0.00837    0.13385
 18 Cu   -0.01520   -0.02130    0.12862
 19 Cu   -0.02581   -0.00989    0.12676
 20 Cu    0.00758    0.06090    0.52982
 21 Cu   -0.00784   -0.20194    0.62898
 22 Cu    0.24932    0.12665    0.66767
 23 Cu   -0.11765    0.11752    0.40828
 24 Cu   -0.01247   -0.06018   -0.52482
 25 Cu    0.01913    0.00040   -0.64653
 26 Cu   -0.01979    0.02146   -0.15445
 27 Cu    0.02218    0.01138   -0.12633
 28 Cu    0.00763    0.00808   -0.00688
 29 Cu   -0.00978    0.00414   -0.02458
 30 Cu   -0.00246   -0.01551    0.01856
 31 Cu   -0.00918   -0.00961    0.02927
 32 Cu   -0.02061    0.01542    0.11303
 33 Cu    0.01565    0.01420    0.12989
 34 Cu   -0.11218   -0.23857    0.77864
 35 Cu   -0.11111    0.25348    0.60896
 36 Cu    0.11373   -0.25527   -0.60066
 37 Cu    0.11479   -0.12016   -0.40818
 38 Cu   -0.00814    0.00343   -0.11013
 39 Cu    0.02404   -0.01570   -0.10469
 40 Cu    0.01083    0.00621   -0.02615
 41 Cu    0.00632   -0.00022   -0.01487
 42 Cu    0.00939   -0.00257    0.02361
 43 Cu   -0.00746   -0.00823    0.02682
 44 Cu    0.00251    0.02248    0.15175
 45 Cu    0.01831   -0.02081    0.16110
 46 Cu   -0.01224   -0.00914    0.63687
 47 Cu    0.13599    0.05942    0.25072
 48 Cu   -0.24779   -0.12519   -0.65229
 49 Cu   -0.02464    0.00640   -0.12417
 50 Cu    0.01242   -0.00965   -0.00526
 51 Cu   -0.00739   -0.01241    0.00119
 52 Cu   -0.00635   -0.01843    0.11343
 53 Cu   -0.04044   -0.22922    0.51884
 54 Cl   -0.14697   -0.23273   -1.17655
 55 Cl    0.15601    0.23375    1.16931
 56 Cl   -0.04591    0.03174   -1.42113
 57 Cl    0.04879   -0.01269    1.41833
 58 Cl   -0.29242    0.06978    1.17415
 59 Cl    0.29084   -0.06156   -1.16619
 60 Cl   -0.05185    0.25135   -1.14008
 61 Cl    0.05043   -0.25852    1.12307
 62 Cl   -0.03292    0.01674   -1.34747
 63 Cl    0.02312   -0.04015    1.35665

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl     Cl        
                                              
                 Cl      Cl                   
          Cl            Cu    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu  Cu    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu            Cl          
                   Cl      Cl                 
                                              
        Cl     Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.887677   -0.046683    9.974597    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191478    2.221888    9.947381    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.263889   -0.022919    9.936113    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587416    2.206965    9.887427    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882163    2.997559   12.108153    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.582439    0.736668   12.121495    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519179    2.989147   12.107939    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207786    0.731908   12.138569    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513253    1.507287   14.285157    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823945    3.763877   14.266565    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895717    1.505002   14.269139    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202999    3.769259   14.257260    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892327    0.010582   16.414286    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197421    2.281386   16.421766    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269498    0.007171   16.417997    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582884    2.273417   16.407360    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876192    3.048234   18.584112    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571435    0.775483   18.555566    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.502891    3.055681   18.582036    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.200245    0.790344   18.556687    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.499151    1.562679   20.769664    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829712    3.822115   20.745814    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.867188    1.534705   20.732832    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.172956    3.793426   20.785987    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522239    4.481089    9.918820    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.906177    4.499624    9.934841    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.219273    5.269621   12.109800    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822120    5.253574   12.131039    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129006    6.033935   14.274383    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513734    6.038912   14.278441    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508032    4.537881   16.403487    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893785    4.539816   16.417705    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200549    5.298086   18.570008    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813156    5.311885   18.551400    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133500    6.090284   20.712910    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504837    6.064439   20.730395    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515570   -0.019837    9.953614    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.847999    2.251179    9.900080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145423    2.997618   12.099935    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820093    0.747138   12.114148    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126710    1.506097   14.266039    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437773    3.772036   14.277250    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507714    0.006096   16.408781    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818431    2.276346   16.430092    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.139041    3.047803   18.580309    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802477    0.775833   18.576087    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.114267    1.545222   20.752314    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434358    3.836948   20.798617    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.153340    4.509885    9.947028    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448273    5.269820   12.128520    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750802    6.038558   14.265040    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125536    4.540039   16.418923    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438737    5.307812   18.565236    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.757345    6.067423   20.746452    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.878083    1.836411   23.150755    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.135906    4.207375    7.527498    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.812796    4.807739   23.104647    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.205056    1.242561    7.578530    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.888116    5.758040    7.552814    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.135256    0.282238   23.131551    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.776319    5.432333   23.183707    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.237735    0.595919    7.492385    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.858728    2.501566   23.063914    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.153095    3.524685    7.634097    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:52:20 -4546.700747  -0.91
iter:   2 22:53:10 -4547.428633  +0.02  -1.05
iter:   3 22:54:06 -4471.845270  -0.52  -1.21
iter:   4 22:55:00 -4474.335451  -1.61  -1.58
iter:   5 22:55:54 -4455.422774  -2.10  -1.57
iter:   6 22:57:03 -4452.149177  -2.52  -1.78
iter:   7 22:57:58 -4471.250631  -1.44  -1.87
iter:   8 22:58:52 -4460.364768  -2.54  -1.43
iter:   9 22:59:46 -4451.617042  -2.43  -1.65
iter:  10 23:00:35 -4458.717132  -2.26  -2.13
iter:  11 23:01:30 -4452.536596  -2.88  -1.62
iter:  12 23:02:24 -4451.371885  -3.73  -1.86
iter:  13 23:03:19 -4450.799164  -3.73  -1.95
iter:  14 23:04:22 -4450.389723  -3.44  -2.05
iter:  15 23:05:17 -4450.693675  -2.61  -2.02
iter:  16 23:06:13 -4449.216786  -3.29  -1.95
iter:  17 23:07:00 -4449.234183  -3.90  -2.53
iter:  18 23:07:47 -4449.165028c -4.18  -2.55
iter:  19 23:08:38 -4449.155187c -4.21  -2.68
iter:  20 23:09:22 -4449.224986c -4.39  -2.80
iter:  21 23:10:19 -4449.167938c -5.54  -2.54
iter:  22 23:11:11 -4449.146015c -4.36  -2.71
iter:  23 23:12:04 -4449.136976c -5.68  -2.77
iter:  24 23:13:08 -4449.134299c -4.77  -2.87
iter:  25 23:14:08 -4449.126092c -5.45  -3.07
iter:  26 23:15:18 -4449.125025c -5.70  -3.49
iter:  27 23:16:15 -4449.123569c -6.10  -3.74
iter:  28 23:17:03 -4449.124835c -6.43  -3.77
iter:  29 23:18:04 -4449.124312c -6.39  -3.83
iter:  30 23:19:11 -4449.124452c -6.70  -3.80
iter:  31 23:20:18 -4449.124283c -7.78c -4.11c

Converged after 31 iterations.

Dipole moment: (-21.225903, -15.483656, 0.002451) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +417.892558
Potential:     -462.004258
External:        +0.000000
XC:            -4403.751284
Entropy (-ST):   -1.001213
Local:           -0.760694
--------------------------
Free energy:   -4449.624890
Extrapolated:  -4449.124283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.15575    1.16993
  0   331     -0.08319    0.81107
  0   332     -0.02735    0.56146
  0   333     -0.01088    0.49739

  1   330     -0.40317    1.88721
  1   331     -0.34372    1.80457
  1   332     -0.31773    1.75370
  1   333     -0.18791    1.32067


Fermi level: -0.12144

No gap

Forces in eV/Ang:
  0 Cu    0.09054    0.15147   -0.66852
  1 Cu    0.03921    0.09241   -0.56519
  2 Cu    0.05322    0.09736   -0.46948
  3 Cu   -0.05638    0.00930   -0.26778
  4 Cu    0.00760    0.00313   -0.20736
  5 Cu    0.03467   -0.03178   -0.17716
  6 Cu    0.00040    0.00181   -0.19289
  7 Cu    0.01763    0.00790   -0.27243
  8 Cu    0.00090    0.00149   -0.04043
  9 Cu   -0.00236    0.00315   -0.04406
 10 Cu    0.00798    0.00806   -0.03467
 11 Cu    0.00456    0.00738   -0.05891
 12 Cu   -0.00703   -0.00584    0.03593
 13 Cu    0.00329   -0.00336    0.04122
 14 Cu   -0.00098    0.00346    0.04306
 15 Cu   -0.00771   -0.00225    0.04046
 16 Cu    0.00147   -0.03596    0.15314
 17 Cu    0.03435    0.02003    0.23499
 18 Cu   -0.00154   -0.00105    0.18937
 19 Cu   -0.00132   -0.05243    0.25175
 20 Cu   -0.01489   -0.01620    0.52261
 21 Cu   -0.03725   -0.08542    0.56788
 22 Cu    0.17661    0.07614    0.61216
 23 Cu   -0.02075    0.09922    0.40899
 24 Cu    0.01474    0.01750   -0.51558
 25 Cu   -0.02932    0.01096   -0.59870
 26 Cu   -0.00844    0.02078   -0.24250
 27 Cu   -0.00196    0.05305   -0.25670
 28 Cu    0.00603    0.00693   -0.04137
 29 Cu    0.00022   -0.00135   -0.04361
 30 Cu   -0.00076   -0.00192    0.03488
 31 Cu   -0.00687   -0.00535    0.04514
 32 Cu    0.02396    0.02446    0.17358
 33 Cu   -0.01686   -0.00398    0.26247
 34 Cu   -0.09320   -0.15036    0.67260
 35 Cu   -0.05416    0.16184    0.55491
 36 Cu    0.05592   -0.16347   -0.55098
 37 Cu    0.02016   -0.10013   -0.40828
 38 Cu   -0.00382    0.03460   -0.15452
 39 Cu   -0.02354   -0.02550   -0.17416
 40 Cu    0.00752    0.00384   -0.04245
 41 Cu    0.00704    0.00267   -0.03764
 42 Cu   -0.00044    0.00237    0.03947
 43 Cu   -0.00534   -0.00812    0.05912
 44 Cu   -0.00770   -0.00431    0.20613
 45 Cu    0.00583   -0.02291    0.24135
 46 Cu    0.03091   -0.01410    0.59314
 47 Cu    0.05556   -0.00730    0.27154
 48 Cu   -0.17543   -0.07610   -0.60285
 49 Cu   -0.02961   -0.02172   -0.23555
 50 Cu    0.00278   -0.00398   -0.03819
 51 Cu   -0.00868   -0.00865    0.03348
 52 Cu   -0.03415    0.03399    0.17167
 53 Cu   -0.05531   -0.09897    0.47871
 54 Cl   -0.11728   -0.14307   -1.31954
 55 Cl    0.10887    0.13294    1.32132
 56 Cl   -0.04702    0.01149   -1.59208
 57 Cl    0.05125    0.00572    1.60304
 58 Cl   -0.18057    0.07808    1.34003
 59 Cl    0.19947   -0.07245   -1.31463
 60 Cl   -0.00367    0.18822   -1.25547
 61 Cl   -0.00672   -0.18124    1.24277
 62 Cl   -0.02260    0.01501   -1.52638
 63 Cl    0.01582   -0.03349    1.54744

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl                                  
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu     Cu               
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu  Cu    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
                                  Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.902826   -0.013568    9.866602    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.193066    2.252745    9.857916    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269387    0.009056    9.864871    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568391    2.199222    9.852794    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881628    2.994268   12.088442    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583260    0.739550   12.105807    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521443    2.992330   12.090834    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205891    0.730089   12.119862    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513491    1.508976   14.282147    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823205    3.762121   14.263692    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896317    1.506508   14.269223    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203896    3.770281   14.253551    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890929    0.009755   16.414415    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198264    2.283283   16.424180    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267951    0.008609   16.419881    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581686    2.273365   16.410458    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876874    3.047472   18.600658    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575516    0.774306   18.574389    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500754    3.052685   18.600122    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196615    0.788953   18.574513    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.500218    1.571243   20.844171    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828610    3.793716   20.834264    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.902249    1.552515   20.826724    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.156411    3.809951   20.843401    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.520486    4.472625    9.845017    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.908867    4.499681    9.843923    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216489    5.272639   12.088080    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.825240    5.255174   12.113274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130080    6.035072   14.273417    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512359    6.039494   14.274985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507687    4.535700   16.406096    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892495    4.538465   16.421822    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.197652    5.300255   18.585902    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815357    5.313881   18.569667    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.117725    6.056736   20.822407    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.489212    6.100084   20.816031    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.531562   -0.055735    9.869146    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.864142    2.234281    9.842679    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.144279    2.998100   12.084449    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.823473    0.744930   12.099427    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128233    1.506971   14.262362    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438661    3.772006   14.275160    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509034    0.005735   16.412100    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817382    2.275189   16.433863    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.139394    3.050964   18.601648    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805051    0.772905   18.598742    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.112546    1.543936   20.841874    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.453481    3.845305   20.833874    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118494    4.492281    9.855300    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444809    5.270719   12.111059    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752550    6.037200   14.264301    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124498    4.538294   16.419090    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437844    5.305220   18.581187    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.751657    6.035189   20.819414    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.857415    1.803682   22.985304    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.157844    4.240246    7.691932    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.806339    4.812203   22.904802    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.211918    1.240777    7.777982    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.846995    5.767854    7.717928    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.176155    0.273580   22.967555    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.769028    5.467679   23.023382    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.244828    0.559564    7.650316    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.854099    2.503921   22.874426    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.156345    3.519040    7.824876    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:21:50 -4650.467874  -0.46
iter:   2 23:22:44 -4661.402129  +0.60  -0.90
iter:   3 23:23:34 -4558.185377  +0.43  -0.97
iter:   4 23:24:27 -4631.069564  -0.50  -1.21
iter:   5 23:25:21 -4465.323916  -1.37  -1.06
iter:   6 23:26:13 -4459.245306  -2.15  -1.76
iter:   7 23:27:02 -4461.551688  -2.34  -1.88
iter:   8 23:27:55 -4457.082974  -1.99  -1.82
iter:   9 23:28:50 -4456.535516  -1.91  -1.89
iter:  10 23:29:42 -4454.774772  -2.62  -1.89
iter:  11 23:30:44 -4455.447294  -2.66  -2.00
iter:  12 23:31:44 -4455.565484  -2.47  -1.94
iter:  13 23:32:38 -4454.439822  -2.44  -1.91
iter:  14 23:33:26 -4453.507444  -2.93  -1.98
iter:  15 23:34:25 -4453.400146  -2.26  -2.08
iter:  16 23:35:19 -4452.825867  -2.30  -2.23
iter:  17 23:36:07 -4452.636499  -3.54  -2.29
iter:  18 23:37:03 -4452.413735  -3.60  -2.42
iter:  19 23:37:57 -4452.476323c -3.63  -2.61
iter:  20 23:38:50 -4452.568523c -3.53  -2.62
iter:  21 23:39:40 -4452.746606c -4.08  -2.44
iter:  22 23:40:42 -4452.461069c -3.86  -2.35
iter:  23 23:41:36 -4452.504289c -4.28  -2.62
iter:  24 23:42:25 -4452.433490c -4.28  -2.50
iter:  25 23:43:18 -4452.376453c -4.44  -2.69
iter:  26 23:44:17 -4452.425845c -3.93  -2.76
iter:  27 23:45:12 -4452.444073c -3.89  -2.73
iter:  28 23:46:12 -4452.376944c -3.98  -2.67
iter:  29 23:47:27 -4452.383217c -4.92  -2.95
iter:  30 23:48:44 -4452.375594c -4.07  -2.86
iter:  31 23:49:44 -4452.350786c -4.37  -2.98
iter:  32 23:50:38 -4452.346597c -4.61  -3.10
iter:  33 23:51:38 -4452.356232c -5.17  -3.38
iter:  34 23:52:27 -4452.354166c -5.27  -3.34
iter:  35 23:53:22 -4452.352051c -5.66  -3.40
iter:  36 23:54:16 -4452.352342c -5.78  -3.55
iter:  37 23:55:05 -4452.351356c -5.58  -3.64
iter:  38 23:56:01 -4452.352178c -6.67  -3.97
iter:  39 23:57:11 -4452.351273c -6.65  -3.80
iter:  40 23:58:23 -4452.351673c -6.23  -4.06c
iter:  41 23:59:29 -4452.351500c -7.50c -4.14c

Converged after 41 iterations.

Dipole moment: (-20.948426, -17.463590, 0.004213) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +439.860632
Potential:     -479.946355
External:        +0.000000
XC:            -4411.089205
Entropy (-ST):   -0.728632
Local:           -0.812256
--------------------------
Free energy:   -4452.715816
Extrapolated:  -4452.351500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.05554    1.40870
  0   331      0.14142    0.49891
  0   332      0.19229    0.33313
  0   333      0.23769    0.22525

  1   330     -0.25522    1.89217
  1   331     -0.19856    1.81747
  1   332     -0.18322    1.79038
  1   333     -0.08410    1.52036


Fermi level: 0.03127

No gap

Forces in eV/Ang:
  0 Cu    0.02125   -0.04826   -0.15393
  1 Cu    0.06651   -0.24566   -0.18067
  2 Cu    0.07759   -0.24366   -0.15322
  3 Cu    0.11022    0.14007   -0.16648
  4 Cu    0.01767    0.03628   -0.27736
  5 Cu    0.06529   -0.09477   -0.24139
  6 Cu   -0.01625   -0.02845   -0.26990
  7 Cu    0.05495    0.03257   -0.40842
  8 Cu   -0.00059   -0.01610   -0.06041
  9 Cu    0.00191    0.02497   -0.06831
 10 Cu    0.01020    0.00638   -0.07476
 11 Cu    0.00070    0.00620   -0.09283
 12 Cu   -0.00298   -0.00538    0.07981
 13 Cu   -0.00229   -0.02592    0.06837
 14 Cu    0.01340   -0.00885    0.07714
 15 Cu   -0.00630   -0.00253    0.06362
 16 Cu   -0.00396   -0.06999    0.19979
 17 Cu    0.02961    0.04885    0.34013
 18 Cu    0.01330    0.02687    0.26435
 19 Cu    0.03369   -0.09182    0.37453
 20 Cu   -0.07506   -0.16599    0.35320
 21 Cu   -0.06558    0.21459    0.21965
 22 Cu   -0.03289   -0.01938    0.24624
 23 Cu    0.18322    0.02251    0.26763
 24 Cu    0.08764    0.17299   -0.34672
 25 Cu   -0.14328    0.04759   -0.37000
 26 Cu    0.01297    0.01821   -0.32961
 27 Cu   -0.03577    0.09304   -0.37666
 28 Cu    0.00374    0.00485   -0.08159
 29 Cu    0.01384   -0.01056   -0.06393
 30 Cu    0.00043    0.01813    0.05678
 31 Cu   -0.00307   -0.00024    0.05906
 32 Cu    0.08031    0.02867    0.24990
 33 Cu   -0.05566   -0.02595    0.39963
 34 Cu   -0.01331    0.06317    0.11310
 35 Cu    0.06448   -0.04396    0.23553
 36 Cu   -0.06675    0.04245   -0.23652
 37 Cu   -0.17905   -0.02036   -0.26958
 38 Cu    0.00370    0.06880   -0.20078
 39 Cu   -0.08263   -0.02916   -0.24990
 40 Cu    0.00302    0.00117   -0.05543
 41 Cu    0.00665    0.00298   -0.06198
 42 Cu   -0.01486    0.00906    0.06144
 43 Cu   -0.00086   -0.00648    0.09224
 44 Cu   -0.01686   -0.03827    0.27149
 45 Cu   -0.01562   -0.02161    0.32734
 46 Cu    0.13293   -0.03674    0.37746
 47 Cu   -0.11521   -0.14323    0.16822
 48 Cu    0.02585    0.01858   -0.26014
 49 Cu   -0.02546   -0.04977   -0.34175
 50 Cu   -0.01245    0.00668   -0.07436
 51 Cu   -0.00889   -0.00503    0.07221
 52 Cu   -0.06349    0.09683    0.23878
 53 Cu   -0.07794    0.24837    0.14675
 54 Cl    0.13398    0.21575   -1.11226
 55 Cl   -0.14665   -0.20969    1.12889
 56 Cl   -0.01693   -0.12712   -1.29120
 57 Cl    0.02455    0.11939    1.30745
 58 Cl    0.20905   -0.00232    1.16920
 59 Cl   -0.20444    0.00541   -1.14931
 60 Cl    0.06557   -0.18191   -0.87713
 61 Cl   -0.07716    0.16516    0.89769
 62 Cl    0.01552   -0.06965   -1.18110
 63 Cl   -0.00554    0.08270    1.14373

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl       Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
                Cu    Cu     Cu               
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
               Cu     Cu    Cu                
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu       Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.917976    0.019547    9.758607    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194653    2.283602    9.768452    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274885    0.041031    9.793628    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.549367    2.191479    9.818161    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881092    2.990976   12.068731    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584080    0.742433   12.090118    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523707    2.995512   12.073729    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203996    0.728271   12.101155    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513729    1.510664   14.279137    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822465    3.760366   14.260820    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896917    1.508014   14.269307    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204794    3.771303   14.249841    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889530    0.008928   16.414545    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199107    2.285180   16.426594    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266403    0.010047   16.421764    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580489    2.273312   16.413556    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877557    3.046710   18.617203    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579596    0.773129   18.593212    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498617    3.049689   18.618209    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.192985    0.787561   18.592338    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.501284    1.579807   20.918678    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.827508    3.765318   20.922714    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.937309    1.570325   20.920615    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.139866    3.826477   20.900815    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.518732    4.464162    9.771214    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.911558    4.499737    9.753005    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213706    5.275657   12.066360    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828360    5.256774   12.095508    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131153    6.036209   14.272450    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510985    6.040075   14.271529    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507341    4.533519   16.408706    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891204    4.537113   16.425939    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.194754    5.302423   18.601797    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817557    5.315877   18.587933    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.101950    6.023187   20.931904    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.473588    6.135729   20.901667    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.547555   -0.091632    9.784677    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.880284    2.217384    9.785278    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143135    2.998582   12.068963    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.826853    0.742722   12.084706    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129756    1.507844   14.258684    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439550    3.771976   14.273070    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510355    0.005373   16.415419    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816332    2.274032   16.437634    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.139747    3.054126   18.622987    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807626    0.769978   18.621396    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.110825    1.542650   20.931434    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.472605    3.853661   20.869132    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.083649    4.474677    9.763572    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441345    5.271619   12.093598    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754297    6.035842   14.263561    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123459    4.536550   16.419256    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436950    5.302627   18.597137    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.745970    6.002955   20.892376    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.836748    1.770954   22.819852    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.179782    4.273118    7.856366    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.799882    4.816668   22.704956    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.218780    1.238992    7.977434    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.805874    5.777667    7.883043    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.217054    0.264923   22.803560    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.761737    5.503025   22.863058    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.251920    0.523209    7.808247    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.849469    2.506276   22.684937    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.159596    3.513394    8.015656    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:01:06 -4670.561135  -0.36
iter:   2 00:02:06 -4631.295273  +0.56  -0.91
iter:   3 00:03:12 -4555.000572  +0.35  -1.01
iter:   4 00:04:06 -4610.114474  -0.57  -1.22
iter:   5 00:04:57 -4466.656088  -1.21  -1.09
iter:   6 00:05:54 -4458.996276  -2.04  -1.81
iter:   7 00:06:49 -4456.452713  -2.66  -1.86
iter:   8 00:07:39 -4453.917321  -1.85  -1.90
iter:   9 00:08:38 -4454.944656  -2.32  -2.02
iter:  10 00:09:32 -4452.632594  -2.74  -2.07
iter:  11 00:10:27 -4452.672606  -2.81  -2.27
iter:  12 00:11:18 -4452.393282c -3.27  -2.40
iter:  13 00:12:12 -4452.360131c -3.25  -2.59
iter:  14 00:13:10 -4452.351029c -3.75  -2.72
iter:  15 00:14:04 -4452.333318c -4.16  -2.87
iter:  16 00:14:58 -4452.323425c -4.49  -2.91
iter:  17 00:15:52 -4452.327829c -4.30  -2.96
iter:  18 00:16:47 -4452.344248c -4.34  -3.06
iter:  19 00:17:36 -4452.327906c -4.76  -3.06
iter:  20 00:18:35 -4452.322300c -4.79  -3.33
iter:  21 00:19:30 -4452.321762c -6.03  -3.46
iter:  22 00:20:19 -4452.321047c -6.05  -3.52
iter:  23 00:21:13 -4452.320470c -5.48  -3.64
iter:  24 00:22:17 -4452.320399c -5.89  -3.81
iter:  25 00:23:13 -4452.320389c -6.10  -3.86
iter:  26 00:24:30 -4452.320134c -6.04  -3.94
iter:  27 00:25:56 -4452.319858c -6.35  -4.16c
iter:  28 00:26:54 -4452.319876c -7.52c -4.34c

Converged after 28 iterations.

Dipole moment: (-20.618220, -19.402232, 0.008865) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +509.599244
Potential:     -536.190108
External:        +0.000000
XC:            -4424.690556
Entropy (-ST):   -0.501718
Local:           -0.787598
--------------------------
Free energy:   -4452.570735
Extrapolated:  -4452.319876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.31292    1.37337
  0   331      0.52808    0.40623
  0   332      0.58492    0.25232
  0   333      0.63649    0.15873

  1   330     -0.09364    1.98447
  1   331      0.02089    1.95198
  1   332      0.18018    1.78413
  1   333      0.34962    1.20586


Fermi level: 0.39139

No gap

Forces in eV/Ang:
  0 Cu   -0.39165   -0.69961    2.44735
  1 Cu    0.12672   -1.26967    1.33491
  2 Cu    0.15580   -1.21116    1.14798
  3 Cu    0.41970    0.40739    0.27389
  4 Cu    0.02140    0.06144   -0.30508
  5 Cu    0.08671   -0.14048   -0.25736
  6 Cu   -0.02430   -0.05402   -0.30547
  7 Cu    0.08108    0.05469   -0.46805
  8 Cu   -0.00310   -0.03149   -0.07834
  9 Cu    0.00852    0.04455   -0.08892
 10 Cu    0.01362    0.00246   -0.10950
 11 Cu   -0.00694    0.00381   -0.12315
 12 Cu    0.00262   -0.00423    0.12316
 13 Cu   -0.01009   -0.04712    0.09599
 14 Cu    0.02658   -0.01877    0.11077
 15 Cu   -0.00441   -0.00595    0.08645
 16 Cu   -0.00934   -0.09520    0.20652
 17 Cu    0.01469    0.06809    0.37725
 18 Cu    0.01931    0.05274    0.29532
 19 Cu    0.06462   -0.10885    0.41754
 20 Cu   -0.18685   -0.45938   -0.29965
 21 Cu   -0.12224    1.11205   -1.14344
 22 Cu   -0.84637   -0.19546   -1.61320
 23 Cu    0.61557   -0.17129   -0.33050
 24 Cu    0.21219    0.46941    0.28306
 25 Cu   -0.37924    0.12089    0.42697
 26 Cu    0.03376    0.01663   -0.37196
 27 Cu   -0.06377    0.11066   -0.42167
 28 Cu   -0.00083    0.00164   -0.11663
 29 Cu    0.02625   -0.01666   -0.08256
 30 Cu    0.00311    0.03635    0.07930
 31 Cu    0.00258    0.00642    0.07702
 32 Cu    0.12314    0.02767    0.27581
 33 Cu   -0.08395   -0.04834    0.45806
 34 Cu    0.44282    0.78999   -2.67385
 35 Cu    0.34666   -0.77466   -1.31514
 36 Cu   -0.35242    0.77283    1.30499
 37 Cu   -0.60684    0.17901    0.32678
 38 Cu    0.01106    0.09485   -0.21335
 39 Cu   -0.12703   -0.02848   -0.28090
 40 Cu   -0.00419   -0.00348   -0.06750
 41 Cu    0.00559    0.00693   -0.08274
 42 Cu   -0.02807    0.01327    0.08406
 43 Cu    0.00680   -0.00397    0.12794
 44 Cu   -0.01886   -0.06421    0.29464
 45 Cu   -0.03615   -0.02220    0.36742
 46 Cu    0.35109   -0.08467   -0.40001
 47 Cu   -0.43071   -0.42079   -0.28098
 48 Cu    0.79640    0.18273    1.51065
 49 Cu   -0.01312   -0.06752   -0.38289
 50 Cu   -0.02651    0.01459   -0.10527
 51 Cu   -0.01066    0.00043    0.11004
 52 Cu   -0.08303    0.14315    0.24926
 53 Cu   -0.15200    1.25617   -1.22203
 54 Cl    0.95076    0.76820    0.90617
 55 Cl   -0.94218   -0.77314   -0.77626
 56 Cl    0.00767   -0.63320    0.71145
 57 Cl    0.00241    0.57104   -0.61265
 58 Cl    0.82468   -0.47205   -0.60960
 59 Cl   -0.81576    0.46971    0.63560
 60 Cl   -0.16991   -1.14208    1.98357
 61 Cl    0.11309    1.08146   -1.75434
 62 Cl    0.00917   -0.52467    0.85505
 63 Cl    0.02279    0.65237   -1.05670

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl                                  
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
                Cu    Cu     Cu               
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu  Cu    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
               Cu     Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
                                  Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.910386    0.002958    9.812709    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.193858    2.268143    9.813270    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272131    0.025013    9.829318    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.558897    2.195358    9.835511    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.881360    2.992625   12.078606    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583669    0.740989   12.097978    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.522573    2.993918   12.082298    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204946    0.729182   12.110526    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513610    1.509818   14.280645    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822835    3.761245   14.262259    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896616    1.507259   14.269265    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204344    3.770791   14.251699    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890231    0.009343   16.414480    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198685    2.284230   16.425384    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267178    0.009326   16.420820    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581089    2.273338   16.412004    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877215    3.047092   18.608914    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577552    0.773719   18.583782    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.499687    3.051189   18.609148    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.194804    0.788258   18.583408    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.500750    1.575517   20.881352    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828060    3.779544   20.878403    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.919745    1.561403   20.873579    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.148154    3.818198   20.872052    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519610    4.468402    9.808187    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.910210    4.499709    9.798552    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215100    5.274145   12.077241    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.826797    5.255972   12.104408    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130615    6.035639   14.272934    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511673    6.039784   14.273261    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507514    4.534611   16.407398    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891851    4.537790   16.423876    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196206    5.301337   18.593834    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816455    5.314877   18.578782    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.109853    6.039994   20.877050    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.481415    6.117872   20.858766    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.539543   -0.073649    9.826993    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.872198    2.225849    9.814034    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143708    2.998340   12.076721    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.825159    0.743828   12.092081    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128993    1.507407   14.260526    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439105    3.771991   14.274117    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509693    0.005554   16.413757    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816858    2.274612   16.435745    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.139570    3.052542   18.612297    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806336    0.771445   18.610047    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.111687    1.543294   20.886567    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.463024    3.849475   20.851469    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.101105    4.483496    9.809525    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443080    5.271168   12.102346    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753422    6.036522   14.263931    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123980    4.537424   16.419173    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437398    5.303926   18.589147    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748819    6.019103   20.855824    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.847101    1.787350   22.902738    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.168792    4.256650    7.773990    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.803117    4.814431   22.805072    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.215342    1.239886    7.877515    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.826475    5.772751    7.800326    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.196565    0.269260   22.885716    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.765390    5.485318   22.943375    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.248367    0.541421    7.729129    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.851788    2.505096   22.779865    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.157967    3.516223    7.920081    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:28:21 -4490.642101  -0.79
iter:   2 00:29:09 -4459.147197  -1.02  -1.46
iter:   3 00:30:01 -4454.864608  -2.34  -1.90
iter:   4 00:30:56 -4454.010763  -2.74  -2.09
iter:   5 00:31:42 -4453.321845  -2.31  -2.17
iter:   6 00:32:34 -4453.362437  -3.26  -2.47
iter:   7 00:33:28 -4453.408937c -3.01  -2.48
iter:   8 00:34:30 -4453.165743c -3.27  -2.55
iter:   9 00:35:18 -4453.141829c -4.28  -2.85
iter:  10 00:36:13 -4453.122374c -4.13  -2.96
iter:  11 00:37:09 -4453.126522c -4.43  -3.15
iter:  12 00:37:59 -4453.120338c -5.38  -3.21
iter:  13 00:38:53 -4453.121047c -4.99  -3.29
iter:  14 00:39:47 -4453.117345c -5.61  -3.49
iter:  15 00:40:35 -4453.117576c -6.21  -3.69
iter:  16 00:41:28 -4453.116741c -5.86  -3.77
iter:  17 00:42:21 -4453.116956c -6.63  -3.87
iter:  18 00:43:13 -4453.116921c -6.48  -3.96
iter:  19 00:44:03 -4453.117128c -6.63  -4.02c
iter:  20 00:44:59 -4453.117195c -7.24  -4.18c
iter:  21 00:45:54 -4453.116503c -6.82  -4.19c
iter:  22 00:46:42 -4453.117060c -7.44c -4.32c

Converged after 22 iterations.

Dipole moment: (-20.792309, -18.439841, 0.005139) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +466.008675
Potential:     -501.007306
External:        +0.000000
XC:            -4416.878512
Entropy (-ST):   -0.582359
Local:           -0.948739
--------------------------
Free energy:   -4453.408240
Extrapolated:  -4453.117060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.09376    1.38027
  0   331      0.30894    0.41139
  0   332      0.35964    0.26988
  0   333      0.40877    0.17423

  1   330     -0.17945    1.94322
  1   331     -0.15565    1.92851
  1   332     -0.04870    1.80502
  1   333      0.10478    1.33221


Fermi level: 0.17384

No gap

Forces in eV/Ang:
  0 Cu   -0.10627   -0.27538    0.69998
  1 Cu    0.08616   -0.61408    0.35615
  2 Cu    0.10316   -0.59721    0.30634
  3 Cu    0.24038    0.24645   -0.00628
  4 Cu    0.02095    0.05088   -0.29509
  5 Cu    0.07714   -0.11949   -0.25399
  6 Cu   -0.02143   -0.04167   -0.29191
  7 Cu    0.06879    0.04449   -0.44345
  8 Cu   -0.00171   -0.02414   -0.06731
  9 Cu    0.00507    0.03471   -0.07573
 10 Cu    0.01099    0.00478   -0.08966
 11 Cu   -0.00285    0.00475   -0.10415
 12 Cu   -0.00023   -0.00477    0.09970
 13 Cu   -0.00611   -0.03664    0.07985
 14 Cu    0.02022   -0.01454    0.09156
 15 Cu   -0.00499   -0.00338    0.07432
 16 Cu   -0.00647   -0.08369    0.20688
 17 Cu    0.02218    0.05995    0.36437
 18 Cu    0.01750    0.03973    0.28455
 19 Cu    0.04958   -0.10248    0.40205
 20 Cu   -0.12386   -0.28515    0.10826
 21 Cu   -0.08528    0.53948   -0.26435
 22 Cu   -0.30973   -0.09454   -0.37047
 23 Cu    0.35533   -0.05609    0.05044
 24 Cu    0.14305    0.29394   -0.10804
 25 Cu   -0.23905    0.07994   -0.06837
 26 Cu    0.02334    0.01684   -0.35370
 27 Cu   -0.05026    0.10417   -0.40420
 28 Cu    0.00143    0.00322   -0.09649
 29 Cu    0.02001   -0.01379   -0.07093
 30 Cu    0.00171    0.02755    0.06727
 31 Cu   -0.00085    0.00292    0.06550
 32 Cu    0.10252    0.02828    0.26794
 33 Cu   -0.07041   -0.03762    0.43469
 34 Cu    0.12856    0.31637   -0.80428
 35 Cu    0.17381   -0.29305   -0.28259
 36 Cu   -0.17690    0.29115    0.28036
 37 Cu   -0.34759    0.05991   -0.05281
 38 Cu    0.00759    0.08287   -0.21002
 39 Cu   -0.10554   -0.02863   -0.27016
 40 Cu   -0.00001   -0.00092   -0.05836
 41 Cu    0.00570    0.00379   -0.07066
 42 Cu   -0.02160    0.01132    0.07187
 43 Cu    0.00263   -0.00504    0.10682
 44 Cu   -0.01943   -0.05304    0.28695
 45 Cu   -0.02571   -0.02110    0.35092
 46 Cu    0.22178   -0.05893    0.08706
 47 Cu   -0.24902   -0.25454    0.00598
 48 Cu    0.28723    0.08836    0.32799
 49 Cu   -0.01902   -0.06038   -0.36736
 50 Cu   -0.01977    0.01134   -0.08699
 51 Cu   -0.00908   -0.00256    0.08910
 52 Cu   -0.07449    0.12178    0.24969
 53 Cu   -0.10125    0.61644   -0.33342
 54 Cl    0.43075    0.47607   -0.49540
 55 Cl   -0.44028   -0.47639    0.54551
 56 Cl    0.00266   -0.30140   -0.61656
 57 Cl    0.00549    0.26955    0.65692
 58 Cl    0.50268   -0.15342    0.61918
 59 Cl   -0.49577    0.15349   -0.60722
 60 Cl    0.02553   -0.56015    0.00861
 61 Cl   -0.05267    0.53429    0.07904
 62 Cl    0.02344   -0.21297   -0.47628
 63 Cl   -0.00222    0.26828    0.37285

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl       Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                      Cu     Cu               
                Cu                            
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                            Cu                
               Cu     Cu                      
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu       Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.907083   -0.008927    9.830030    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204040    2.218389    9.803412    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.286267   -0.022312    9.823927    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574617    2.217837    9.816096    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883338    2.996349   12.036012    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592460    0.729618   12.062008    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521479    2.991131   12.041459    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211364    0.733012   12.052422    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513554    1.508119   14.271733    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822983    3.764051   14.252511    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898130    1.508591   14.259608    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204521    3.771858   14.238423    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889449    0.008379   16.425338    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198480    2.281291   16.435330    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268529    0.008531   16.431746    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579901    2.272944   16.421722    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876884    3.037624   18.640251    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582159    0.779569   18.633391    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500424    3.053868   18.649723    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198205    0.776417   18.636556    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.487925    1.549294   20.933372    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818235    3.822557   20.897647    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.905196    1.560808   20.884283    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.177653    3.821068   20.908569    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.534140    4.495630    9.756572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.885798    4.508389    9.741971    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216120    5.277600   12.027219    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.823046    5.268109   12.051061    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131351    6.036602   14.261970    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513095    6.038606   14.263716    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507513    4.536413   16.416089    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891060    4.537375   16.433191    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205731    5.305570   18.631425    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810026    5.311887   18.635700    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.115230    6.056079   20.849255    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.491770    6.105445   20.874514    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.529053   -0.061564    9.811636    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.843319    2.223190    9.777268    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143911    3.007568   12.045618    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815567    0.739536   12.054884    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129816    1.507779   14.252222    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440202    3.772384   14.265340    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508070    0.006583   16.423328    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816575    2.273440   16.449343    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.137658    3.048513   18.654891    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804946    0.767578   18.660274    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.134754    1.536222   20.944436    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.446424    3.826452   20.871189    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.113335    4.483533    9.795394    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439148    5.265122   12.053150    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752228    6.037015   14.254119    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122436    4.536203   16.428904    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.428854    5.315702   18.624793    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.734787    6.068369   20.859216    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.882531    1.821159   22.759630    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.133019    4.222884    7.921969    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.799912    4.784233   22.630249    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.219648    1.268088    8.056493    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.858623    5.761459    7.956645    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.165044    0.281185   22.731297    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.764208    5.443826   22.857578    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.246504    0.579568    7.823115    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.851820    2.483325   22.625823    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.159486    3.542198    8.063630    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:48:01 -4636.663907  -0.27
iter:   2 00:48:54 -4572.376050  +0.35  -0.97
iter:   3 00:49:48 -4489.248003  -0.19  -1.13
iter:   4 00:50:38 -4497.952963  -1.54  -1.46
iter:   5 00:51:32 -4461.180968  -1.69  -1.40
iter:   6 00:52:27 -4456.865571  -2.33  -1.90
iter:   7 00:53:20 -4456.297491  -3.01  -1.98
iter:   8 00:54:22 -4454.057993  -1.93  -2.00
iter:   9 00:55:15 -4453.769757  -2.91  -2.30
iter:  10 00:56:10 -4453.573892  -3.00  -2.50
iter:  11 00:57:01 -4453.528821c -3.50  -2.61
iter:  12 00:57:53 -4453.537625c -4.14  -2.83
iter:  13 00:58:49 -4453.504316c -3.75  -2.89
iter:  14 00:59:54 -4453.507388c -4.26  -2.95
iter:  15 01:00:44 -4453.503919c -4.82  -3.11
iter:  16 01:01:38 -4453.501402c -4.88  -3.28
iter:  17 01:02:32 -4453.500712c -5.01  -3.50
iter:  18 01:03:27 -4453.500017c -5.70  -3.54
iter:  19 01:04:17 -4453.499669c -5.37  -3.65
iter:  20 01:05:12 -4453.499432c -6.14  -3.84
iter:  21 01:06:06 -4453.499557c -6.41  -3.95
iter:  22 01:06:56 -4453.499564c -6.32  -4.05c
iter:  23 01:07:51 -4453.499481c -7.24  -4.30c
iter:  24 01:08:45 -4453.499444c -7.35  -4.38c
iter:  25 01:09:34 -4453.499454c -7.16  -4.46c
iter:  26 01:10:28 -4453.499491c -7.75c -4.65c

Converged after 26 iterations.

Dipole moment: (-20.763945, -15.886009, 0.002630) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +509.383621
Potential:     -535.888820
External:        +0.000000
XC:            -4425.897978
Entropy (-ST):   -0.493654
Local:           -0.849487
--------------------------
Free energy:   -4453.746318
Extrapolated:  -4453.499491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.38244    1.28429
  0   331      0.56396    0.45221
  0   332      0.63238    0.25691
  0   333      0.68071    0.16665

  1   330     -0.07341    1.98839
  1   331      0.05625    1.95819
  1   332      0.22194    1.79865
  1   333      0.38997    1.24935


Fermi level: 0.44091

No gap

Forces in eV/Ang:
  0 Cu   -0.23114   -0.42115    1.35761
  1 Cu    0.07657   -0.75531    0.92149
  2 Cu    0.11662   -0.77887    1.01405
  3 Cu    0.25114    0.17680    0.29471
  4 Cu   -0.00751    0.04406   -0.18756
  5 Cu    0.01126   -0.01846   -0.10113
  6 Cu    0.01007   -0.00491   -0.18734
  7 Cu    0.06637    0.03289   -0.20676
  8 Cu   -0.00794   -0.01216   -0.07352
  9 Cu   -0.00065    0.03352   -0.10694
 10 Cu    0.01745   -0.00283   -0.12021
 11 Cu   -0.00069    0.00252   -0.11900
 12 Cu    0.00494   -0.00659    0.14027
 13 Cu   -0.00102   -0.03494    0.11122
 14 Cu    0.01378   -0.00588    0.12143
 15 Cu   -0.00419   -0.00910    0.07445
 16 Cu    0.00009    0.00013    0.10237
 17 Cu   -0.00825    0.04914    0.20091
 18 Cu   -0.00855    0.00664    0.18421
 19 Cu    0.05250   -0.01733    0.20535
 20 Cu   -0.08826   -0.31942   -0.42865
 21 Cu   -0.07143    0.79533   -0.93163
 22 Cu   -0.69437   -0.17174   -1.40207
 23 Cu    0.40031   -0.12537   -0.45147
 24 Cu    0.06079    0.30066    0.39653
 25 Cu   -0.19594   -0.09744    0.70915
 26 Cu    0.01971   -0.02903   -0.20879
 27 Cu   -0.04909    0.02394   -0.21438
 28 Cu   -0.00398    0.00666   -0.13774
 29 Cu    0.01340   -0.01257   -0.07253
 30 Cu    0.00732    0.01432    0.07726
 31 Cu    0.00349    0.00833    0.09661
 32 Cu    0.04269   -0.01746    0.13806
 33 Cu   -0.07078   -0.04119    0.20618
 34 Cu    0.21390    0.39547   -1.25478
 35 Cu    0.34761   -0.77095   -1.32869
 36 Cu   -0.35014    0.77264    1.33673
 37 Cu   -0.41379    0.13555    0.46383
 38 Cu    0.00146    0.00353   -0.10568
 39 Cu   -0.04346    0.01624   -0.14089
 40 Cu   -0.00414   -0.00742   -0.09061
 41 Cu    0.00604    0.00884   -0.07104
 42 Cu   -0.01448    0.01138    0.07512
 43 Cu    0.00013   -0.00310    0.12307
 44 Cu    0.00401   -0.04172    0.18324
 45 Cu   -0.01884    0.02977    0.20147
 46 Cu    0.21401    0.08876   -0.70350
 47 Cu   -0.24570   -0.16906   -0.28905
 48 Cu    0.70540    0.17389    1.41112
 49 Cu    0.00381   -0.04986   -0.20468
 50 Cu   -0.01399    0.00380   -0.11800
 51 Cu   -0.01559    0.00419    0.12139
 52 Cu   -0.00752    0.01382    0.09344
 53 Cu   -0.11402    0.76695   -1.01306
 54 Cl    0.58235    0.34654    0.91741
 55 Cl   -0.60822   -0.36248   -0.91067
 56 Cl   -0.08697   -0.38585    0.77105
 57 Cl    0.09010    0.36387   -0.78281
 58 Cl    0.37216   -0.34816   -1.04683
 59 Cl   -0.36924    0.35110    1.03128
 60 Cl   -0.08011   -0.53245    0.75234
 61 Cl    0.09546    0.57588   -0.85313
 62 Cl   -0.00948   -0.29660    0.98280
 63 Cl    0.03227    0.29247   -0.95079

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl       Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
                Cu    Cu     Cu               
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
               Cu     Cu    Cu                
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu       Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.908369   -0.004298    9.823285    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200075    2.237765    9.807251    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.280762   -0.003882    9.826026    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568495    2.209083    9.823657    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882568    2.994899   12.052599    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589036    0.734046   12.076016    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521905    2.992216   12.057363    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.208864    0.731520   12.075050    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513576    1.508781   14.275204    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822926    3.762959   14.256307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897541    1.508072   14.263369    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204452    3.771442   14.243593    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889754    0.008754   16.421109    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198560    2.282435   16.431457    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268003    0.008841   16.427491    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580364    2.273097   16.417937    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877013    3.041311   18.628047    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580364    0.777291   18.614072    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500137    3.052825   18.633922    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196881    0.781029   18.615858    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.492920    1.559506   20.913114    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822061    3.805807   20.890153    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.910862    1.561040   20.880115    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.166165    3.819950   20.894348    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.528482    4.485026    9.776672    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.895305    4.505009    9.764006    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215723    5.276254   12.046699    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.824507    5.263382   12.071836    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131064    6.036227   14.266240    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512541    6.039065   14.267433    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507513    4.535711   16.412705    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891368    4.537537   16.429564    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202022    5.303921   18.616786    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812530    5.313052   18.613534    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.113136    6.049815   20.860079    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.487738    6.110285   20.868381    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.533138   -0.066270    9.817616    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.854565    2.224226    9.791586    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143832    3.003974   12.057731    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819303    0.741208   12.069370    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129496    1.507634   14.255456    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439774    3.772231   14.268758    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508702    0.006183   16.419601    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816685    2.273896   16.444048    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.138403    3.050082   18.638303    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805487    0.769084   18.640714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.125771    1.538976   20.921900    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.452889    3.835418   20.863510    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.108573    4.483519    9.800897    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440679    5.267476   12.072308    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752693    6.036823   14.257940    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123037    4.536679   16.425115    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432181    5.311116   18.610911    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.740251    6.049183   20.857895    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.868733    1.807992   22.815361    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.146950    4.236034    7.864341    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.801160    4.795993   22.698331    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.217971    1.257105    7.986793    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.846104    5.765856    7.895769    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.177319    0.276541   22.791433    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.764668    5.459984   22.890990    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.247229    0.564713    7.786514    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.851808    2.491803   22.685812    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.158894    3.532082    8.007727    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:11:48 -4472.278389  -1.33
iter:   2 01:12:41 -4454.965030  -1.45  -1.64
iter:   3 01:13:36 -4454.003801  -3.06  -2.35
iter:   4 01:14:35 -4453.856883  -3.56  -2.46
iter:   5 01:15:30 -4453.781344c -3.34  -2.51
iter:   6 01:16:25 -4453.667694c -3.36  -2.58
iter:   7 01:17:20 -4453.649951c -3.69  -2.86
iter:   8 01:18:10 -4453.642388c -4.40  -3.04
iter:   9 01:19:07 -4453.642304c -4.44  -3.11
iter:  10 01:20:02 -4453.638571c -4.89  -3.32
iter:  11 01:20:53 -4453.637474c -5.64  -3.47
iter:  12 01:21:55 -4453.636617c -5.13  -3.56
iter:  13 01:22:54 -4453.636823c -5.94  -3.79
iter:  14 01:23:51 -4453.636641c -6.33  -3.83
iter:  15 01:24:41 -4453.636563c -6.23  -3.97
iter:  16 01:25:39 -4453.636374c -6.33  -4.03c
iter:  17 01:26:33 -4453.636362c -7.56c -4.31c

Converged after 17 iterations.

Dipole moment: (-20.809110, -16.887235, 0.004412) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +491.134573
Potential:     -521.387491
External:        +0.000000
XC:            -4422.191440
Entropy (-ST):   -0.510087
Local:           -0.936961
--------------------------
Free energy:   -4453.891405
Extrapolated:  -4453.636362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25855    1.31722
  0   331      0.45563    0.42371
  0   332      0.51693    0.25423
  0   333      0.56550    0.16446

  1   330     -0.14463    1.98177
  1   331     -0.05099    1.95416
  1   332      0.10690    1.79569
  1   333      0.26979    1.26579


Fermi level: 0.32425

No gap

Forces in eV/Ang:
  0 Cu   -0.17761   -0.35191    1.08618
  1 Cu    0.07506   -0.68037    0.68773
  2 Cu    0.10579   -0.66774    0.71061
  3 Cu    0.22776    0.18302    0.15507
  4 Cu    0.00026    0.04691   -0.23223
  5 Cu    0.03686   -0.06049   -0.16512
  6 Cu   -0.00069   -0.02217   -0.22998
  7 Cu    0.06807    0.03971   -0.30767
  8 Cu   -0.00528   -0.01672   -0.07255
  9 Cu    0.00139    0.03432   -0.09685
 10 Cu    0.01485    0.00035   -0.10932
 11 Cu   -0.00140    0.00390   -0.11456
 12 Cu    0.00275   -0.00562    0.12519
 13 Cu   -0.00280   -0.03591    0.10086
 14 Cu    0.01619   -0.00895    0.11117
 15 Cu   -0.00450   -0.00683    0.07636
 16 Cu   -0.00416   -0.03361    0.14607
 17 Cu    0.00301    0.05591    0.26847
 18 Cu    0.00008    0.02253    0.22569
 19 Cu    0.05361   -0.05236    0.28828
 20 Cu   -0.10109   -0.28239   -0.17511
 21 Cu   -0.07149    0.66497   -0.64670
 22 Cu   -0.50813   -0.13221   -0.94686
 23 Cu    0.34510   -0.08490   -0.21469
 24 Cu    0.09533    0.27487    0.15669
 25 Cu   -0.20518   -0.01213    0.32956
 26 Cu    0.02283   -0.00715   -0.26983
 27 Cu   -0.05183    0.05631   -0.29288
 28 Cu   -0.00167    0.00513   -0.12252
 29 Cu    0.01523   -0.01369   -0.07273
 30 Cu    0.00499    0.01926    0.07494
 31 Cu    0.00195    0.00624    0.08675
 32 Cu    0.06740   -0.00127    0.19182
 33 Cu   -0.07116   -0.04141    0.30398
 34 Cu    0.17868    0.35801   -1.07996
 35 Cu    0.25905   -0.53815   -0.85383
 36 Cu   -0.26167    0.53804    0.85604
 37 Cu   -0.34879    0.09237    0.21843
 38 Cu    0.00563    0.03557   -0.14859
 39 Cu   -0.06893    0.00033   -0.19387
 40 Cu   -0.00266   -0.00493   -0.08050
 41 Cu    0.00584    0.00683   -0.07303
 42 Cu   -0.01648    0.01204    0.07450
 43 Cu    0.00100   -0.00426    0.11812
 44 Cu   -0.00189   -0.04640    0.22710
 45 Cu   -0.02319    0.00590    0.26539
 46 Cu    0.20668    0.01713   -0.31771
 47 Cu   -0.22836   -0.18221   -0.15369
 48 Cu    0.50096    0.12962    0.92659
 49 Cu   -0.00445   -0.05657   -0.27096
 50 Cu   -0.01619    0.00650   -0.10747
 51 Cu   -0.01305    0.00121    0.10982
 52 Cu   -0.03392    0.05885    0.15987
 53 Cu   -0.10405    0.67159   -0.72598
 54 Cl    0.52241    0.38653    0.24448
 55 Cl   -0.53873   -0.39769   -0.20773
 56 Cl   -0.04083   -0.36391    0.11896
 57 Cl    0.04404    0.33424   -0.10078
 58 Cl    0.43549   -0.27424   -0.22397
 59 Cl   -0.42972    0.27383    0.22202
 60 Cl   -0.04103   -0.55815    0.43385
 61 Cl    0.03714    0.57170   -0.44253
 62 Cl    0.01537   -0.26760    0.29730
 63 Cl    0.00686    0.29763   -0.33892

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                  Cl    CCl   Cu     Cu       
         Cl        Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
               Cu     Cu    Cu                
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
                Cu    Cu     Cu               
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu        Cl         
       Cu     Cu   CCu    Cl                  
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.880575   -0.067129    9.995769    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.219443    2.096528    9.899241    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.306514   -0.141317    9.918614    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.618048    2.258000    9.829024    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885227    3.005455   11.984910    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.603176    0.712924   12.021580    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519605    2.985329   11.991023    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.224291    0.740906   11.980407    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512884    1.504362   14.258203    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823538    3.770524   14.235793    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.900646    1.509147   14.240555    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204176    3.772738   14.217312    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889622    0.007336   16.446899    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197697    2.274493   16.452795    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271887    0.006404   16.451270    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578929    2.271951   16.436272    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.875923    3.026645   18.674561    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584705    0.790522   18.694336    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501889    3.059542   18.699122    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.207846    0.761824   18.702834    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.466663    1.495728   20.930002    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.803298    3.936274   20.814170    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.828356    1.540063   20.761467    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.243377    3.808463   20.895002    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.556521    4.549243    9.758158    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.843789    4.514406    9.763452    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.220353    5.278583   11.966933    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813493    5.283263   11.984132    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131375    6.037474   14.240916    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516349    6.036022   14.249815    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508147    4.540705   16.429831    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891102    4.538185   16.448045    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.221582    5.308127   18.675802    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.796661    5.304456   18.706527    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.143825    6.118573   20.674794    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.532515    6.027141   20.768477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.487789    0.016543    9.917762    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.777902    2.236866    9.790995    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145095    3.018652   12.010834    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799318    0.736851   12.010172    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129638    1.507254   14.238667    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441354    3.773409   14.251513    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504544    0.008792   16.437484    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816852    2.272490   16.471055    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.135732    3.039255   18.704839    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800449    0.766088   18.719918    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.175409    1.532534   20.925751    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.402158    3.785675   20.858410    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.187436    4.503471    9.912466    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436778    5.254049   11.991765    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748921    6.038612   14.235446    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120247    4.535990   16.447971    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.418667    5.332457   18.664323    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.714876    6.189482   20.760642    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.972590    1.901000   22.729594    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.040537    4.141904    7.960157    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.795685    4.720793   22.574664    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.224959    1.325834    8.117526    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.945282    5.720696    7.999910    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.079576    0.321981   22.688984    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.761980    5.339347   22.892388    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.245877    0.683007    7.795222    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.855206    2.437402   22.601394    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.160163    3.595936    8.074613    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:27:55 -4542.387269  -0.32
iter:   2 01:28:52 -4491.708871  -0.45  -1.20
iter:   3 01:29:41 -4468.738498  -1.48  -1.54
iter:   4 01:30:35 -4459.135910  -1.98  -1.70
iter:   5 01:31:29 -4456.076250  -2.59  -1.90
iter:   6 01:32:19 -4455.811637  -2.39  -2.00
iter:   7 01:33:16 -4454.596687  -2.37  -2.08
iter:   8 01:34:10 -4454.229151  -3.07  -2.37
iter:   9 01:35:04 -4454.146552  -3.00  -2.45
iter:  10 01:35:54 -4454.058055c -3.65  -2.53
iter:  11 01:36:48 -4454.048642c -3.41  -2.65
iter:  12 01:37:41 -4454.046520c -4.02  -2.88
iter:  13 01:38:56 -4454.036833c -4.01  -2.90
iter:  14 01:39:45 -4454.032716c -4.63  -3.06
iter:  15 01:40:39 -4454.028859c -5.34  -3.20
iter:  16 01:41:42 -4454.021526c -4.37  -3.29
iter:  17 01:42:48 -4454.021230c -5.87  -3.52
iter:  18 01:43:40 -4454.021116c -5.47  -3.58
iter:  19 01:44:34 -4454.021443c -5.53  -3.74
iter:  20 01:45:28 -4454.021015c -6.32  -3.95
iter:  21 01:46:21 -4454.020911c -6.67  -4.07c
iter:  22 01:47:10 -4454.020892c -6.55  -4.15c
iter:  23 01:48:16 -4454.020967c -7.20  -4.26c
iter:  24 01:49:40 -4454.020999c -6.63  -4.26c
iter:  25 01:51:00 -4454.020926c -7.28  -4.58c
iter:  26 01:52:03 -4454.020924c -7.61c -4.71c

Converged after 26 iterations.

Dipole moment: (-20.782193, -10.211901, -0.001873) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +500.600546
Potential:     -528.915008
External:        +0.000000
XC:            -4424.681435
Entropy (-ST):   -0.517610
Local:           -0.766221
--------------------------
Free energy:   -4454.279729
Extrapolated:  -4454.020924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.28154    1.14695
  0   331      0.41751    0.51322
  0   332      0.48718    0.29351
  0   333      0.52944    0.20259

  1   330     -0.12963    1.97593
  1   331     -0.08229    1.96164
  1   332      0.08323    1.81427
  1   333      0.24044    1.33953


Fermi level: 0.31115

No gap

Forces in eV/Ang:
  0 Cu    0.05911    0.22624   -0.82930
  1 Cu   -0.26231    0.53902   -0.40052
  2 Cu   -0.12329    0.45983   -0.08748
  3 Cu   -0.02133   -0.24840    0.01956
  4 Cu   -0.02898    0.02621    0.08331
  5 Cu   -0.16248    0.23281    0.31672
  6 Cu    0.04995    0.09923    0.07691
  7 Cu    0.00674   -0.02978    0.66749
  8 Cu   -0.00800    0.02030   -0.04493
  9 Cu   -0.01123    0.00381   -0.10011
 10 Cu    0.01459   -0.00586   -0.10258
 11 Cu    0.00777   -0.00080   -0.08996
 12 Cu    0.00574   -0.00763    0.12019
 13 Cu    0.01059   -0.00309    0.09725
 14 Cu   -0.00845    0.01154    0.10411
 15 Cu   -0.00225   -0.00763    0.03467
 16 Cu    0.02859    0.18198   -0.15339
 17 Cu   -0.12573   -0.01806   -0.30332
 18 Cu   -0.03727   -0.08766   -0.06488
 19 Cu    0.04210    0.29711   -0.47966
 20 Cu    0.00959    0.18323   -0.17459
 21 Cu    0.25392   -0.34727    0.24761
 22 Cu    0.19950    0.00437    0.14289
 23 Cu   -0.08685   -0.10049   -0.23116
 24 Cu   -0.08493   -0.19873    0.15912
 25 Cu    0.22247   -0.37977    0.64588
 26 Cu   -0.01396   -0.22574    0.29314
 27 Cu   -0.03482   -0.26626    0.42960
 28 Cu   -0.00601    0.00926   -0.12348
 29 Cu   -0.00869   -0.00141   -0.03834
 30 Cu    0.00735   -0.02145    0.04543
 31 Cu    0.00500    0.00579    0.08631
 32 Cu   -0.12762   -0.10253   -0.19436
 33 Cu   -0.01774   -0.02570   -0.61740
 34 Cu   -0.10300   -0.30597    0.95888
 35 Cu   -0.12668    0.20083    0.08084
 36 Cu    0.14949   -0.22434   -0.07632
 37 Cu    0.05364    0.10290    0.25412
 38 Cu   -0.02874   -0.17172    0.14883
 39 Cu    0.13297    0.09962    0.19300
 40 Cu   -0.00403   -0.00776   -0.08859
 41 Cu    0.00421    0.00669   -0.03716
 42 Cu    0.00869    0.00355    0.03550
 43 Cu   -0.00876    0.00052    0.09038
 44 Cu    0.01762   -0.01621   -0.07492
 45 Cu    0.01848    0.24092   -0.31460
 46 Cu   -0.16493    0.32783   -0.67133
 47 Cu    0.04744    0.27728   -0.00651
 48 Cu   -0.14391    0.01367   -0.05442
 49 Cu    0.10557    0.01137    0.28870
 50 Cu    0.00845   -0.01075   -0.10617
 51 Cu   -0.01502    0.00496    0.10169
 52 Cu    0.17112   -0.25075   -0.33915
 53 Cu    0.13024   -0.51966    0.15078
 54 Cl   -0.42481   -0.41431   -0.11286
 55 Cl    0.42369    0.39290    0.04837
 56 Cl   -0.20659    0.32949   -0.06304
 57 Cl    0.20015   -0.31272   -0.00891
 58 Cl   -0.52697    0.49219   -0.37545
 59 Cl    0.51476   -0.47738    0.35291
 60 Cl   -0.05156    0.25718   -0.81495
 61 Cl    0.08203   -0.20901    0.74952
 62 Cl    0.02083    0.32868    0.14126
 63 Cl   -0.03679   -0.39264    0.02191

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl       Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                      Cu    Cu                
                Cu                            
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                             Cu               
                Cu    Cu                      
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu       Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.892284   -0.040659    9.923103    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.211283    2.156030    9.860486    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.295665   -0.083416    9.879607    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.597172    2.237391    9.826763    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884107    3.001008   12.013427    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.597219    0.721823   12.044513    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520574    2.988230   12.018972    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.217792    0.736952   12.020279    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513175    1.506223   14.265365    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823280    3.767337   14.244436    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899338    1.508694   14.250166    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204293    3.772192   14.228384    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889677    0.007934   16.436034    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198060    2.277839   16.443805    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270251    0.007430   16.441252    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579533    2.272434   16.428548    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.876382    3.032823   18.654965    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582877    0.784948   18.660521    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501151    3.056712   18.671654    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.203226    0.769915   18.666192    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.477725    1.522597   20.922887    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.811203    3.881309   20.846181    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.863115    1.548901   20.811452    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.210848    3.813303   20.894726    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.544709    4.522189    9.765958    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.865492    4.510447    9.763686    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.218402    5.277602   12.000538    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.818133    5.274887   12.021081    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131244    6.036949   14.251585    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514745    6.037304   14.257237    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507880    4.538601   16.422616    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891214    4.537912   16.440259    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.213342    5.306355   18.650939    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803346    5.308077   18.667350    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130896    6.089606   20.752854    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.513651    6.062169   20.810566    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.506895   -0.018346    9.875571    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810200    2.231541    9.791244    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.144563    3.012469   12.030591    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.807738    0.738686   12.035111    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129578    1.507414   14.245740    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440688    3.772912   14.258778    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506296    0.007693   16.429950    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816782    2.273083   16.459677    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.136857    3.043817   18.676808    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802572    0.767350   18.686550    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.154497    1.535248   20.924129    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.423530    3.806632   20.860558    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.154211    4.495065    9.865463    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438422    5.259706   12.025697    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750510    6.037858   14.244922    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121422    4.536280   16.438342    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424361    5.323466   18.641821    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.725566    6.130375   20.801614    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.928836    1.861816   22.765727    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.085368    4.181560    7.919790    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.797991    4.752474   22.626764    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.222015    1.296879    8.062449    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.903499    5.739722    7.956036    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.120754    0.302838   22.732145    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.763112    5.390171   22.891799    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.246447    0.633170    7.791553    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.853774    2.460321   22.636959    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.159629    3.569035    8.046434    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:53:23 -4470.247906  -1.23
iter:   2 01:54:18 -4456.121428  -1.50  -1.68
iter:   3 01:55:11 -4454.684395  -2.98  -2.10
iter:   4 01:56:00 -4454.564092  -3.52  -2.32
iter:   5 01:56:56 -4454.656478c -2.91  -2.39
iter:   6 01:57:52 -4454.430790c -3.49  -2.54
iter:   7 01:58:42 -4454.399383c -4.19  -2.83
iter:   8 01:59:35 -4454.406209c -3.59  -2.90
iter:   9 02:00:39 -4454.387671c -3.99  -3.18
iter:  10 02:01:33 -4454.386512c -5.27  -3.26
iter:  11 02:02:21 -4454.385450c -4.67  -3.34
iter:  12 02:03:16 -4454.385166c -5.80  -3.42
iter:  13 02:04:09 -4454.383877c -5.10  -3.50
iter:  14 02:04:57 -4454.383635c -5.75  -3.69
iter:  15 02:05:50 -4454.383527c -5.55  -3.90
iter:  16 02:06:45 -4454.383561c -6.72  -4.08c
iter:  17 02:07:33 -4454.383444c -6.40  -4.16c
iter:  18 02:08:25 -4454.383470c -6.98  -4.28c
iter:  19 02:09:19 -4454.383481c -7.40c -4.32c

Converged after 19 iterations.

Dipole moment: (-20.907229, -12.903309, 0.000023) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +490.101482
Potential:     -520.571533
External:        +0.000000
XC:            -4422.855397
Entropy (-ST):   -0.512093
Local:           -0.801986
--------------------------
Free energy:   -4454.639528
Extrapolated:  -4454.383481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.27247    1.21437
  0   331      0.43283    0.47440
  0   332      0.50099    0.27180
  0   333      0.54510    0.18376

  1   330     -0.14401    1.98010
  1   331     -0.07212    1.95959
  1   332      0.09098    1.80936
  1   333      0.25074    1.31526


Fermi level: 0.31602

No gap

Forces in eV/Ang:
  0 Cu   -0.02113   -0.01425   -0.08846
  1 Cu   -0.06823   -0.00044    0.06488
  2 Cu   -0.01028   -0.03057    0.27684
  3 Cu    0.05782   -0.07621    0.07863
  4 Cu   -0.02078    0.03143   -0.05717
  5 Cu   -0.06089    0.08999    0.08324
  6 Cu    0.02898    0.04005   -0.06067
  7 Cu    0.03827    0.00750    0.15398
  8 Cu   -0.00926    0.00328   -0.05578
  9 Cu   -0.00670    0.01933   -0.09998
 10 Cu    0.01691   -0.00517   -0.10527
 11 Cu    0.00412    0.00073   -0.10179
 12 Cu    0.00509   -0.00765    0.12476
 13 Cu    0.00542   -0.01952    0.10238
 14 Cu    0.00313    0.00358    0.11021
 15 Cu   -0.00347   -0.00917    0.05426
 16 Cu    0.01103    0.08118   -0.01450
 17 Cu   -0.05053    0.02312   -0.01984
 18 Cu   -0.02214   -0.03478    0.06535
 19 Cu    0.04366    0.09740   -0.07565
 20 Cu   -0.02424   -0.03198   -0.17174
 21 Cu    0.06714    0.11006   -0.14820
 22 Cu   -0.10657   -0.05366   -0.30805
 23 Cu    0.07420   -0.07079   -0.22154
 24 Cu   -0.01920    0.01533    0.14962
 25 Cu    0.02339   -0.20351    0.47175
 26 Cu    0.00418   -0.10054    0.00616
 27 Cu   -0.03898   -0.08496    0.05568
 28 Cu   -0.00473    0.00893   -0.12367
 29 Cu    0.00299   -0.00711   -0.05052
 30 Cu    0.00829   -0.00334    0.06050
 31 Cu    0.00345    0.00715    0.08984
 32 Cu   -0.03493   -0.05584   -0.01717
 33 Cu   -0.04385   -0.03126   -0.13787
 34 Cu   -0.00580   -0.03327    0.18297
 35 Cu    0.07616   -0.17162   -0.34122
 36 Cu   -0.06959    0.16453    0.34764
 37 Cu   -0.09315    0.07527    0.23549
 38 Cu   -0.01044   -0.07514    0.01250
 39 Cu    0.03703    0.05438    0.01631
 40 Cu   -0.00313   -0.00775   -0.08664
 41 Cu    0.00516    0.00832   -0.05101
 42 Cu   -0.00337    0.00744    0.05310
 43 Cu   -0.00479   -0.00137    0.10553
 44 Cu    0.01351   -0.02610    0.05963
 45 Cu   -0.00146    0.10717   -0.01660
 46 Cu    0.00974    0.17619   -0.48112
 47 Cu   -0.04485    0.09235   -0.07069
 48 Cu    0.14072    0.06405    0.35908
 49 Cu    0.04067   -0.02605    0.01427
 50 Cu   -0.00367   -0.00395   -0.10767
 51 Cu   -0.01634    0.00534    0.10758
 52 Cu    0.06487   -0.09911   -0.09355
 53 Cu    0.01368   -0.00361   -0.24229
 54 Cl   -0.03065   -0.11434   -0.03692
 55 Cl    0.01140    0.09892    0.00214
 56 Cl   -0.12494    0.03087   -0.01646
 57 Cl    0.12322   -0.02950   -0.02761
 58 Cl   -0.12194    0.11329   -0.25165
 59 Cl    0.11654   -0.10588    0.23385
 60 Cl   -0.02992   -0.00993   -0.48273
 61 Cl    0.05381    0.05474    0.40541
 62 Cl    0.02115    0.07131    0.18330
 63 Cl   -0.01685   -0.11509   -0.08201

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl       Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
               Cu     Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu     Cu               
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu       Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.889051   -0.045731    9.921359    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.205715    2.146759    9.869627    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.296316   -0.095495    9.909532    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.607012    2.233928    9.833243    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882448    3.005098   12.002005    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592482    0.728777   12.048164    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523091    2.991583   12.007271    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.222872    0.738476   12.027782    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512217    1.506129   14.258493    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822689    3.769895   14.232965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901247    1.508285   14.237935    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204671    3.772362   14.216171    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890166    0.007061   16.450407    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198505    2.275228   16.455590    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270922    0.007535   16.454046    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579076    2.271454   16.435403    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877410    3.039483   18.657466    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578185    0.788345   18.665333    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.499254    3.053858   18.683705    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208499    0.777944   18.665959    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.473022    1.514682   20.909735    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.816657    3.900299   20.830279    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.848865    1.542250   20.778785    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.224270    3.805423   20.875161    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.545405    4.528647    9.776970    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863778    4.491355    9.807567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.219195    5.267662   11.994547    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813311    5.268161   12.019227    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130811    6.037924   14.237374    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515406    6.036346   14.250820    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508740    4.538748   16.429955    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891524    4.538662   16.450523    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.211637    5.301273   18.654272    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797675    5.304269   18.661332    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131858    6.090684   20.761859    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.523584    6.041810   20.775776    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.497592    0.001231    9.910968    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.795023    2.239915    9.812170    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143609    3.006398   12.027837    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.809604    0.743615   12.031662    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129289    1.506635   14.235936    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441324    3.773814   14.252332    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505567    0.008640   16.436643    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816330    2.272841   16.472316    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.137809    3.040222   18.688344    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802005    0.777885   18.691435    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.159230    1.551961   20.879620    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.414833    3.811574   20.854890    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.171520    4.502667    9.902578    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442184    5.255997   12.020268    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749795    6.037658   14.232485    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119600    4.536746   16.450797    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.429551    5.315636   18.637040    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.725300    6.139338   20.774757    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.931791    1.858113   22.746532    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.080326    4.183744    7.936290    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.785350    4.751277   22.607418    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.234653    1.297706    8.078050    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.899190    5.749991    7.948116    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.124623    0.293353   22.738533    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.760870    5.380311   22.837072    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.250542    0.646942    7.840413    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.856369    2.464682   22.640428    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.157805    3.561200    8.051317    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:10:40 -4455.668989  -1.96
iter:   2 02:11:28 -4454.904957  -2.85  -2.22
iter:   3 02:12:20 -4454.827601  -3.35  -2.42
iter:   4 02:13:14 -4454.765046c -3.28  -2.47
iter:   5 02:14:05 -4454.573102c -3.27  -2.53
iter:   6 02:15:01 -4454.542350c -4.07  -2.92
iter:   7 02:15:54 -4454.539269c -4.12  -3.05
iter:   8 02:16:48 -4454.536265c -5.37  -3.24
iter:   9 02:17:35 -4454.534457c -4.83  -3.30
iter:  10 02:18:31 -4454.531922c -5.25  -3.41
iter:  11 02:19:25 -4454.532048c -5.77  -3.61
iter:  12 02:20:34 -4454.532245c -6.19  -3.70
iter:  13 02:21:44 -4454.531911c -5.70  -3.75
iter:  14 02:22:32 -4454.532021c -6.43  -4.05c
iter:  15 02:23:33 -4454.531878c -6.46  -4.26c
iter:  16 02:24:35 -4454.531912c -7.52c -4.38c

Converged after 16 iterations.

Dipole moment: (-20.485366, -12.557142, 0.005946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +489.873039
Potential:     -520.277230
External:        +0.000000
XC:            -4423.066961
Entropy (-ST):   -0.513246
Local:           -0.804137
--------------------------
Free energy:   -4454.788535
Extrapolated:  -4454.531912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26030    1.19791
  0   331      0.41987    0.46489
  0   332      0.47898    0.28721
  0   333      0.51915    0.20178

  1   330     -0.15189    1.97852
  1   331     -0.09451    1.96219
  1   332      0.08311    1.79559
  1   333      0.23864    1.29937


Fermi level: 0.30041

No gap

Forces in eV/Ang:
  0 Cu   -0.05350   -0.09729    0.17587
  1 Cu   -0.05861    0.08942    0.01535
  2 Cu   -0.08163    0.07914    0.09836
  3 Cu   -0.04560   -0.09163    0.02370
  4 Cu   -0.00650   -0.02111    0.03343
  5 Cu   -0.00991    0.03782    0.08247
  6 Cu   -0.00341    0.01911   -0.00157
  7 Cu   -0.02830   -0.00169    0.17079
  8 Cu    0.00702    0.01814   -0.00438
  9 Cu   -0.00054   -0.00347   -0.03388
 10 Cu    0.00572    0.00672   -0.03234
 11 Cu    0.00130   -0.00608   -0.03962
 12 Cu    0.00007    0.00410    0.04745
 13 Cu    0.00102    0.00563    0.03258
 14 Cu   -0.00702    0.00353    0.04388
 15 Cu   -0.00109   -0.00170    0.00330
 16 Cu   -0.00296    0.05534   -0.05084
 17 Cu   -0.02981   -0.00592   -0.11889
 18 Cu    0.00316   -0.01716    0.00463
 19 Cu    0.01909    0.01007   -0.07933
 20 Cu    0.03692    0.05151   -0.06204
 21 Cu    0.05185   -0.11648   -0.01144
 22 Cu   -0.02146   -0.02005   -0.10586
 23 Cu   -0.03830   -0.05028   -0.10289
 24 Cu   -0.02550   -0.04827    0.05728
 25 Cu    0.03384   -0.02942    0.14223
 26 Cu    0.01192   -0.06151    0.10017
 27 Cu   -0.02190   -0.01836    0.08145
 28 Cu   -0.00078   -0.00578   -0.04668
 29 Cu   -0.00798   -0.00006   -0.00240
 30 Cu   -0.00659   -0.01870    0.00612
 31 Cu    0.00974    0.00073    0.00866
 32 Cu   -0.03790   -0.02841   -0.07902
 33 Cu    0.03178    0.00638   -0.17251
 34 Cu    0.06094    0.10623   -0.17994
 35 Cu   -0.08314    0.08919   -0.01985
 36 Cu    0.07639   -0.08042    0.01609
 37 Cu    0.04746    0.04575    0.09579
 38 Cu    0.00179   -0.05607    0.05441
 39 Cu    0.03777    0.02836    0.08141
 40 Cu   -0.00869   -0.00159   -0.00940
 41 Cu    0.00094    0.00147   -0.00278
 42 Cu    0.00855    0.00064    0.00002
 43 Cu   -0.00166    0.00703    0.03971
 44 Cu    0.00749    0.02080   -0.03012
 45 Cu   -0.01176    0.05861   -0.09641
 46 Cu   -0.04465    0.03816   -0.13839
 47 Cu    0.04191    0.08476   -0.03230
 48 Cu    0.01771    0.01820    0.09754
 49 Cu    0.03145    0.00512    0.12066
 50 Cu    0.00669   -0.00347   -0.04503
 51 Cu   -0.00715   -0.00752    0.03204
 52 Cu    0.00585   -0.03463   -0.07706
 53 Cu    0.07752   -0.06846   -0.10661
 54 Cl   -0.10055   -0.10548   -0.13573
 55 Cl    0.10606    0.10730    0.15876
 56 Cl   -0.05131    0.03027   -0.09055
 57 Cl    0.04740   -0.03840    0.11529
 58 Cl   -0.06690    0.10469    0.19881
 59 Cl    0.07086   -0.11933   -0.19544
 60 Cl   -0.06919   -0.05489   -0.08745
 61 Cl    0.07971    0.06556    0.09653
 62 Cl    0.06312    0.02347   -0.06558
 63 Cl   -0.06798   -0.00853    0.03288

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl       Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
               Cu     Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu     Cu               
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu       Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.879861   -0.062312    9.948911    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196560    2.149352    9.878645    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.287200   -0.095271    9.938409    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.606906    2.222258    9.839275    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880942    3.004482   11.998947    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589592    0.736010   12.058359    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523738    2.995293   11.999722    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.221963    0.739207   12.049527    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512668    1.508279   14.254355    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822371    3.770791   14.222947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.902916    1.509006   14.227746    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205001    3.771717   14.204926    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890371    0.007148   16.463555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198813    2.274574   16.465598    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270424    0.007975   16.465998    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578680    2.270769   16.439436    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877449    3.048977   18.653729    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572539    0.789483   18.655047    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498834    3.050613   18.691773    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213532    0.782101   18.658721    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.474861    1.515710   20.896878    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824938    3.898233   20.819279    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.836980    1.536224   20.746630    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.227630    3.795375   20.853658    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.543290    4.527379    9.788206    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.865660    4.479534    9.844445    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221177    5.255652   12.001900    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808115    5.263539   12.025811    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130542    6.037668   14.224399    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514778    6.035830   14.247110    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508296    4.536562   16.434520    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892877    4.539093   16.456763    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.206647    5.295583   18.647698    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.798758    5.303164   18.639953    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.141057    6.106797   20.736774    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.518901    6.041228   20.754224    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.501671    0.002583    9.932336    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.792059    2.249647    9.833372    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143455    2.997068   12.031921    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814641    0.749226   12.038499    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128076    1.506086   14.229860    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441781    3.774435   14.248589    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506225    0.009215   16.440177    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815916    2.273571   16.483783    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.139127    3.041006   18.691858    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800128    0.789767   18.684075    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.157262    1.563919   20.843044    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.414941    3.823008   20.848133    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.184150    4.508842    9.935414    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447650    5.254614   12.030522    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750238    6.037164   14.220595    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117792    4.535956   16.461050    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432139    5.308434   18.627015    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.734068    6.139194   20.746030    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.923960    1.845768   22.718297    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.087870    4.195602    7.966606    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.773043    4.751832   22.583113    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.246506    1.295769    8.104083    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.891674    5.765848    7.973142    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.132499    0.275993   22.713313    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.750748    5.365292   22.802031    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.262714    0.665006    7.874153    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.865540    2.467476   22.630644    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.148497    3.559044    8.060085    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:26:16 -4454.954826  -2.18
iter:   2 02:27:21 -4454.767257  -3.52  -2.47
iter:   3 02:28:30 -4454.785095c -3.33  -2.56
iter:   4 02:29:41 -4454.640009c -3.55  -2.61
iter:   5 02:30:41 -4454.623888c -4.21  -2.90
iter:   6 02:31:31 -4454.622418c -4.40  -3.14
iter:   7 02:32:26 -4454.620566c -5.75  -3.37
iter:   8 02:33:21 -4454.619674c -5.17  -3.42
iter:   9 02:34:11 -4454.620064c -5.26  -3.51
iter:  10 02:35:06 -4454.619933c -5.95  -3.71
iter:  11 02:36:04 -4454.619660c -6.34  -3.75
iter:  12 02:37:16 -4454.619306c -5.36  -3.79
iter:  13 02:38:12 -4454.619392c -6.31  -4.07c
iter:  14 02:39:00 -4454.619404c -6.94  -4.20c
iter:  15 02:39:54 -4454.619318c -6.97  -4.34c
iter:  16 02:40:57 -4454.619265c -7.18  -4.52c
iter:  17 02:41:46 -4454.619255c -8.07c -4.70c

Converged after 17 iterations.

Dipole moment: (-19.077759, -11.364058, 0.005401) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +493.956865
Potential:     -523.521068
External:        +0.000000
XC:            -4424.027009
Entropy (-ST):   -0.511307
Local:           -0.772389
--------------------------
Free energy:   -4454.874909
Extrapolated:  -4454.619255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25948    1.21387
  0   331      0.42195    0.46644
  0   332      0.47653    0.29964
  0   333      0.51195    0.22010

  1   330     -0.15124    1.97891
  1   331     -0.09355    1.96276
  1   332      0.09547    1.77681
  1   333      0.24807    1.26762


Fermi level: 0.30293

No gap

Forces in eV/Ang:
  0 Cu    0.00528   -0.01613    0.10320
  1 Cu   -0.02061   -0.00051    0.01076
  2 Cu   -0.07059    0.05220    0.04234
  3 Cu   -0.04180   -0.04513    0.02739
  4 Cu   -0.01259   -0.05052    0.08592
  5 Cu    0.00545   -0.02028    0.08386
  6 Cu   -0.02074   -0.02441    0.04187
  7 Cu   -0.01293   -0.00092    0.08594
  8 Cu    0.01154    0.02014    0.05532
  9 Cu    0.00114   -0.01374    0.03826
 10 Cu   -0.00657    0.00921    0.06088
 11 Cu    0.00155   -0.01409    0.03508
 12 Cu    0.00261    0.00944   -0.05668
 13 Cu   -0.00113    0.01459   -0.03892
 14 Cu   -0.01113   -0.00188   -0.04500
 15 Cu    0.00235    0.00959   -0.05134
 16 Cu   -0.01815   -0.00092   -0.06829
 17 Cu   -0.00529   -0.02059   -0.14211
 18 Cu    0.01780    0.02145   -0.04388
 19 Cu   -0.00386   -0.00332   -0.10739
 20 Cu    0.06345    0.05493   -0.01576
 21 Cu    0.01663   -0.03530   -0.00229
 22 Cu    0.01854    0.02378   -0.02431
 23 Cu   -0.06629   -0.00906   -0.02808
 24 Cu   -0.05422   -0.04782    0.01834
 25 Cu    0.04361    0.03437   -0.00402
 26 Cu    0.01942    0.00792    0.11708
 27 Cu    0.00133   -0.00442    0.11363
 28 Cu   -0.00316   -0.01107    0.05715
 29 Cu   -0.00514    0.00640    0.05794
 30 Cu   -0.01117   -0.01952   -0.05653
 31 Cu    0.00204   -0.00301   -0.07506
 32 Cu    0.00354   -0.00145   -0.09763
 33 Cu    0.01670    0.01161   -0.09089
 34 Cu    0.00496    0.03593   -0.14014
 35 Cu   -0.03691    0.03820   -0.04489
 36 Cu    0.03163   -0.03266    0.03588
 37 Cu    0.06908    0.00733    0.02932
 38 Cu    0.01753   -0.00273    0.06979
 39 Cu   -0.00500    0.00228    0.09809
 40 Cu   -0.00217    0.00322    0.07448
 41 Cu   -0.00245   -0.00962    0.05159
 42 Cu    0.00517   -0.00710   -0.05957
 43 Cu   -0.00142    0.01509   -0.03555
 44 Cu    0.01543    0.04751   -0.08614
 45 Cu   -0.01994   -0.01062   -0.11405
 46 Cu   -0.05400   -0.02721    0.00740
 47 Cu    0.04042    0.03864   -0.03151
 48 Cu   -0.02258   -0.02535    0.01833
 49 Cu    0.00812    0.02252    0.14378
 50 Cu    0.01126    0.00132    0.04327
 51 Cu    0.00637   -0.00954   -0.06147
 52 Cu   -0.00922    0.02489   -0.07895
 53 Cu    0.06894   -0.04749   -0.04169
 54 Cl   -0.05275   -0.05466   -0.13832
 55 Cl    0.06474    0.05978    0.14686
 56 Cl    0.02283    0.01160   -0.05178
 57 Cl   -0.02024   -0.01484    0.05649
 58 Cl    0.01764    0.02075    0.15640
 59 Cl   -0.02531   -0.02433   -0.14783
 60 Cl   -0.04998   -0.00035   -0.13366
 61 Cl    0.05002   -0.00932    0.16857
 62 Cl    0.04071   -0.11296   -0.03773
 63 Cl   -0.04275    0.12802    0.01996

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl       Cu     Cu    Cu            
                                              
              Cu    CCu    CCu   Cu           
               Cu     Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu     Cu               
           Cu   CCu    CCu    Cu              
                                              
            Cu    Cu     Cu       Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.872364   -0.079863    9.990218    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.184611    2.146105    9.892611    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268755   -0.091843    9.979995    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603093    2.204790    9.851438    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.876963    2.996562   12.007410    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586794    0.740160   12.081502    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521523    2.994874   11.997098    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.220892    0.740155   12.082470    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514681    1.513372   14.258528    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822119    3.769948   14.218156    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.903677    1.511018   14.226580    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205657    3.768841   14.198423    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891148    0.008554   16.468406    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199006    2.275723   16.470376    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268331    0.008019   16.471467    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578627    2.271599   16.435878    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.874627    3.058070   18.640170    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565911    0.787942   18.624709    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500917    3.051026   18.694552    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218396    0.787289   18.634991    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485645    1.522789   20.879477    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.835545    3.899076   20.802965    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.824835    1.533489   20.703674    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.223609    3.783685   20.825396    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.532445    4.520790    9.804032    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873738    4.470144    9.886861    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226333    5.244911   12.025194    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802848    5.257109   12.049445    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129639    6.035897   14.219804    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513639    6.036231   14.252219    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506317    4.531564   16.430613    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894325    4.539142   16.451904    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203065    5.289378   18.627233    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.800409    5.303022   18.606906    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.149498    6.126007   20.693761    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.513293    6.038401   20.714815    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.506119    0.006691    9.970270    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.796200    2.261002    9.862130    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.146108    2.987664   12.045921    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818062    0.755464   12.059206    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126716    1.505972   14.234911    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441925    3.773525   14.252560    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507367    0.008730   16.434752    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815193    2.276656   16.490523    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.143213    3.048694   18.683750    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.795037    0.800150   18.660932    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148407    1.573796   20.801215    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.418935    3.839709   20.835011    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.197203    4.511739    9.979375    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454319    5.256205   12.060941    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752301    6.036948   14.215007    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116920    4.533851   16.462245    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434213    5.304807   18.604469    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.752099    6.135546   20.705728    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.911696    1.826176   22.669093    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.101280    4.215150    8.017957    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.763482    4.752535   22.551092    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.256184    1.293327    8.136875    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.888282    5.783155    8.013691    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.134661    0.257237   22.673566    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.733271    5.349865   22.735907    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.282406    0.682467    7.942989    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.880187    2.449985   22.620137    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.133701    3.578415    8.069711    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:43:12 -4456.507206  -1.83
iter:   2 02:44:01 -4454.867589  -2.52  -2.16
iter:   3 02:44:55 -4454.807991  -3.79  -2.51
iter:   4 02:45:49 -4454.916845c -3.46  -2.57
iter:   5 02:46:38 -4454.744822c -3.15  -2.58
iter:   6 02:47:31 -4454.718157c -4.15  -3.07
iter:   7 02:48:26 -4454.719058c -4.46  -3.14
iter:   8 02:49:15 -4454.722392c -4.82  -3.28
iter:   9 02:50:08 -4454.717279c -4.96  -3.39
iter:  10 02:51:10 -4454.716256c -5.55  -3.54
iter:  11 02:52:17 -4454.715257c -5.46  -3.57
iter:  12 02:53:18 -4454.715310c -5.90  -3.61
iter:  13 02:54:14 -4454.715682c -5.72  -3.73
iter:  14 02:55:07 -4454.715254c -6.46  -3.93
iter:  15 02:56:01 -4454.714711c -5.49  -4.03c
iter:  16 02:57:11 -4454.714714c -7.29  -4.31c
iter:  17 02:58:00 -4454.714756c -6.87  -4.35c
iter:  18 02:58:55 -4454.714767c -7.12  -4.45c
iter:  19 02:59:50 -4454.714713c -7.27  -4.65c
iter:  20 03:00:39 -4454.714704c -8.19c -4.79c

Converged after 20 iterations.

Dipole moment: (-17.750499, -10.307780, 0.001901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +501.356473
Potential:     -529.340146
External:        +0.000000
XC:            -4425.742095
Entropy (-ST):   -0.506142
Local:           -0.735865
--------------------------
Free energy:   -4454.967775
Extrapolated:  -4454.714704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26358    1.26903
  0   331      0.43460    0.47786
  0   332      0.49006    0.30551
  0   333      0.51972    0.23637

  1   330     -0.13827    1.97950
  1   331     -0.07517    1.96181
  1   332      0.12929    1.73854
  1   333      0.27367    1.22165


Fermi level: 0.31875

No gap

Forces in eV/Ang:
  0 Cu   -0.00088   -0.00947    0.16119
  1 Cu    0.03505   -0.00831   -0.02780
  2 Cu   -0.00694    0.00894   -0.00581
  3 Cu   -0.00092    0.03453    0.06757
  4 Cu   -0.00691   -0.03838    0.10536
  5 Cu    0.01458   -0.07221    0.06191
  6 Cu   -0.03053   -0.04961    0.08042
  7 Cu   -0.00357   -0.00749   -0.00455
  8 Cu    0.00726    0.00703    0.08551
  9 Cu   -0.00005   -0.02164    0.08888
 10 Cu   -0.01122    0.00305    0.13072
 11 Cu    0.00009   -0.01451    0.08855
 12 Cu    0.00139    0.00625   -0.14798
 13 Cu    0.00018    0.02023   -0.09036
 14 Cu   -0.01185   -0.00578   -0.12284
 15 Cu    0.00242    0.01352   -0.07384
 16 Cu   -0.01890   -0.04857   -0.08022
 17 Cu    0.01257   -0.00725   -0.10047
 18 Cu    0.02577    0.04610   -0.08873
 19 Cu   -0.02785    0.00219   -0.09729
 20 Cu    0.06193    0.01796   -0.01687
 21 Cu   -0.03330   -0.00544    0.03417
 22 Cu    0.00920    0.03599   -0.02032
 23 Cu   -0.04387    0.03618    0.01799
 24 Cu   -0.05536   -0.01053    0.02913
 25 Cu    0.00008    0.06752   -0.07954
 26 Cu    0.00575    0.05882    0.08892
 27 Cu    0.02723    0.00158    0.09910
 28 Cu   -0.00156   -0.00583    0.14432
 29 Cu   -0.00026    0.00506    0.09659
 30 Cu   -0.00707   -0.00648   -0.08956
 31 Cu   -0.00445   -0.00659   -0.12404
 32 Cu    0.03355    0.01291   -0.10839
 33 Cu    0.00177    0.01206   -0.00115
 34 Cu   -0.00393    0.00403   -0.15911
 35 Cu    0.01640    0.00739   -0.05590
 36 Cu   -0.01277   -0.00774    0.05723
 37 Cu    0.04403   -0.03470   -0.01365
 38 Cu    0.01992    0.04622    0.08023
 39 Cu   -0.03615   -0.01365    0.10763
 40 Cu    0.00315    0.00736    0.12338
 41 Cu   -0.00303   -0.01349    0.07115
 42 Cu    0.00028   -0.00522   -0.09907
 43 Cu    0.00045    0.01427   -0.09062
 44 Cu    0.00934    0.03623   -0.11062
 45 Cu   -0.00669   -0.06164   -0.08526
 46 Cu   -0.00439   -0.06683    0.08499
 47 Cu   -0.00315   -0.03423   -0.06477
 48 Cu   -0.01551   -0.03827    0.02032
 49 Cu   -0.01055    0.01107    0.10319
 50 Cu    0.01186    0.00608    0.12014
 51 Cu    0.01226   -0.00386   -0.13227
 52 Cu   -0.01167    0.07189   -0.06165
 53 Cu    0.00667   -0.00564    0.00848
 54 Cl    0.02720    0.01616   -0.05696
 55 Cl   -0.01871   -0.01573    0.05447
 56 Cl    0.05703   -0.00565    0.03411
 57 Cl   -0.05657    0.00364   -0.03622
 58 Cl    0.05689   -0.00234    0.12001
 59 Cl   -0.06205    0.00051   -0.11881
 60 Cl   -0.02885   -0.02125   -0.05960
 61 Cl    0.03147    0.01821    0.06521
 62 Cl   -0.02964   -0.12393   -0.03104
 63 Cl    0.03175    0.13926    0.01942

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl       Cu     Cu    Cu            
                                              
              Cu    CCu    CCu   Cu           
               Cu     Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu     Cu               
           Cu   CCu    CCu    Cu              
                                              
            Cu    Cu     Cu       Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.861914   -0.102052   10.057287    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176194    2.146584    9.901716    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.249779   -0.086291   10.025989    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.600841    2.190788    9.876078    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.871957    2.984891   12.029660    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584564    0.736294   12.115579    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515653    2.988913   12.005178    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.219454    0.739854   12.119941    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517340    1.519216   14.273029    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821636    3.766373   14.223349    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.903437    1.513133   14.241249    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206354    3.764072   14.201794    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892101    0.010480   16.455076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199451    2.279390   16.464939    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.264629    0.007384   16.462006    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578748    2.273942   16.423717    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.869765    3.062631   18.614106    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.559543    0.786615   18.579961    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506127    3.056744   18.685510    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220203    0.795498   18.595701    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.504427    1.531459   20.854142    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.842861    3.897054   20.790612    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.811078    1.533744   20.650084    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.215555    3.775472   20.793659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.513852    4.513308    9.829212    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.881156    4.465277    9.930554    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.231785    5.239398   12.061504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800665    5.248721   12.088246    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128543    6.033737   14.232767    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512503    6.036975   14.269637    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503701    4.525847   16.415906    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895346    4.538393   16.432005    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202795    5.283238   18.589893    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.801900    5.303969   18.568903    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.159178    6.147052   20.629320    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510401    6.036058   20.662877    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.508688    0.010122   10.021519    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.804273    2.269131    9.894992    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.150986    2.982701   12.072438    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817840    0.761421   12.096704    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125612    1.506732   14.254937    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441819    3.771082   14.264710    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508529    0.007955   16.416631    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814490    2.281556   16.487121    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.148474    3.060044   18.661116    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.789579    0.804986   18.625180    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.140284    1.578661   20.758835    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.420815    3.853431   20.809955    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.211515    4.511468   10.034999    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.460776    5.258041   12.106096    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755938    6.037501   14.223970    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117199    4.531491   16.447394    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436387    5.308793   18.570746    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.770609    6.129858   20.661763    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.901746    1.805952   22.612170    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.112965    4.234878    8.076292    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.757989    4.754230   22.524687    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.261490    1.289452    8.163587    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.888077    5.806226    8.069157    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.133300    0.232122   22.618345    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.710702    5.328843   22.654733    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.308559    0.706908    8.024597    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.890041    2.421242   22.607231    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.124048    3.610550    8.081394    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:02:04 -4464.349612  -1.42
iter:   2 03:02:56 -4455.147911  -1.81  -1.80
iter:   3 03:03:51 -4454.953404  -3.52  -2.46
iter:   4 03:04:45 -4454.978925c -3.29  -2.47
iter:   5 03:05:38 -4454.864182c -3.43  -2.57
iter:   6 03:06:32 -4454.827127c -3.92  -2.79
iter:   7 03:07:28 -4454.813527c -4.06  -3.03
iter:   8 03:08:18 -4454.816608c -4.51  -3.11
iter:   9 03:09:11 -4454.815431c -5.01  -3.29
iter:  10 03:10:05 -4454.810923c -4.93  -3.41
iter:  11 03:11:11 -4454.812415c -5.41  -3.47
iter:  12 03:11:59 -4454.810984c -5.03  -3.49
iter:  13 03:12:53 -4454.810374c -5.29  -3.57
iter:  14 03:14:05 -4454.810192c -6.50  -3.87
iter:  15 03:15:14 -4454.809759c -5.60  -3.91
iter:  16 03:16:07 -4454.809775c -6.62  -4.16c
iter:  17 03:16:56 -4454.809842c -6.32  -4.27c
iter:  18 03:17:50 -4454.809842c -7.18  -4.36c
iter:  19 03:18:45 -4454.809804c -7.22  -4.34c
iter:  20 03:19:36 -4454.809810c -8.09c -4.52c

Converged after 20 iterations.

Dipole moment: (-16.232580, -8.918183, 0.002028) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +509.352011
Potential:     -535.561116
External:        +0.000000
XC:            -4427.651645
Entropy (-ST):   -0.501578
Local:           -0.698270
--------------------------
Free energy:   -4455.060599
Extrapolated:  -4454.809810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25889    1.34773
  0   331      0.44076    0.50213
  0   332      0.50158    0.30862
  0   333      0.52729    0.24731

  1   330     -0.12423    1.97923
  1   331     -0.05420    1.95860
  1   332      0.16608    1.67882
  1   333      0.29374    1.18639


Fermi level: 0.33146

No gap

Forces in eV/Ang:
  0 Cu    0.01451    0.05032    0.05504
  1 Cu    0.07650   -0.03057   -0.02052
  2 Cu    0.05804   -0.00370   -0.06557
  3 Cu    0.01721    0.07123    0.07578
  4 Cu    0.01600   -0.00725    0.08071
  5 Cu   -0.00282   -0.07147    0.04974
  6 Cu   -0.02815   -0.04475    0.09358
  7 Cu    0.00150   -0.00146   -0.06247
  8 Cu   -0.00796   -0.01026    0.06723
  9 Cu   -0.00444   -0.02279    0.09942
 10 Cu   -0.00761   -0.00786    0.12520
 11 Cu   -0.00194   -0.00804    0.09752
 12 Cu   -0.00107   -0.00325   -0.15825
 13 Cu    0.00390    0.02097   -0.10144
 14 Cu   -0.00802   -0.00507   -0.14187
 15 Cu    0.00007    0.00994   -0.04810
 16 Cu   -0.00413   -0.04580   -0.07698
 17 Cu    0.01913    0.00625   -0.02672
 18 Cu    0.02402    0.04168   -0.10248
 19 Cu   -0.03456    0.01866   -0.07210
 20 Cu    0.00807   -0.02701   -0.03518
 21 Cu   -0.07554    0.02461    0.02000
 22 Cu    0.02741    0.03901    0.00556
 23 Cu   -0.01882    0.06595    0.05057
 24 Cu   -0.00709    0.02530    0.04439
 25 Cu   -0.04253    0.07307   -0.10556
 26 Cu   -0.01537    0.07655    0.02813
 27 Cu    0.03537   -0.01844    0.08413
 28 Cu    0.00104    0.00476    0.15467
 29 Cu    0.00567   -0.00395    0.07971
 30 Cu    0.00751    0.01092   -0.07163
 31 Cu   -0.01090   -0.00726   -0.10373
 32 Cu    0.03379    0.01998   -0.07710
 33 Cu   -0.00374    0.00425    0.05823
 34 Cu   -0.01279   -0.04111   -0.08168
 35 Cu    0.06902   -0.04271   -0.09308
 36 Cu   -0.06336    0.03525    0.09305
 37 Cu    0.01972   -0.06308   -0.05153
 38 Cu    0.00518    0.04460    0.07810
 39 Cu   -0.03543   -0.01935    0.07793
 40 Cu    0.00978    0.00783    0.10373
 41 Cu   -0.00024   -0.01013    0.04534
 42 Cu   -0.00583    0.00351   -0.07890
 43 Cu    0.00240    0.00600   -0.09920
 44 Cu   -0.01501    0.00501   -0.08699
 45 Cu    0.01413   -0.07743   -0.02400
 46 Cu    0.04362   -0.07415    0.10539
 47 Cu   -0.02194   -0.07219   -0.07322
 48 Cu   -0.03580   -0.04162   -0.01088
 49 Cu   -0.01772   -0.00379    0.03016
 50 Cu    0.00827    0.00565    0.14259
 51 Cu    0.00887    0.00834   -0.12597
 52 Cu    0.00424    0.07184   -0.04725
 53 Cu   -0.05872    0.00886    0.06289
 54 Cl    0.05729    0.06118   -0.01015
 55 Cl   -0.05265   -0.06203    0.00823
 56 Cl    0.04873   -0.02904    0.05063
 57 Cl   -0.04724    0.02623   -0.04961
 58 Cl    0.06807   -0.04910    0.05607
 59 Cl   -0.07230    0.05309   -0.05092
 60 Cl    0.02384   -0.01489   -0.03001
 61 Cl   -0.02964    0.00315    0.06250
 62 Cl   -0.06852   -0.11428   -0.00120
 63 Cl    0.07735    0.12993   -0.00020

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
          Cl       Cu     Cu    Cu            
                                              
              Cu    CCu    CCu   Cu           
               Cu     Cu     Cu               
                                              
           Cu   CuCu   CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu   CuCu   Cu           
                                              
               Cu     Cu     Cu               
           Cu   CCu    CCu    Cu              
                                              
            Cu    Cu     Cu       Cl          
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.855728   -0.111113   10.107165    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.178608    2.146895    9.905757    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.243385   -0.079351   10.049619    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.599964    2.187067    9.902188    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.871212    2.976929   12.054078    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581287    0.727601   12.147009    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508669    2.981034   12.022081    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.217788    0.739673   12.142663    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517740    1.521871   14.289200    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820568    3.761228   14.237168    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.902810    1.513377   14.263508    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206563    3.760070   14.213946    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892515    0.011100   16.429850    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200414    2.284460   16.450657    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261161    0.006593   16.440596    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578692    2.276377   16.411539    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.866694    3.063074   18.585977    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.556522    0.786721   18.545464    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512251    3.064217   18.667086    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217925    0.804551   18.558753    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.516793    1.534574   20.829789    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.839511    3.894648   20.783863    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.805797    1.537837   20.613120    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.207172    3.776911   20.775593    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.501774    4.510429    9.854121    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.881183    4.468942    9.952613    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233111    5.242650   12.090400    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802752    5.239069   12.126792    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128009    6.033121   14.257393    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512335    6.036614   14.289274    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503264    4.523332   16.399164    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894863    4.537088   16.408486    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204726    5.280545   18.554461    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.803472    5.304958   18.545401    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.165621    6.157398   20.576746    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.515343    6.031024   20.615645    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.504004    0.015024   10.068047    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.813103    2.267852    9.913207    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.154139    2.981887   12.101183    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815450    0.764133   12.132502    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125965    1.508062   14.278536    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441885    3.768541   14.276594    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508709    0.008254   16.396697    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814309    2.285366   16.474787    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.149456    3.067528   18.635840    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.788110    0.801194   18.597263    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139836    1.575050   20.737438    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.420795    3.856559   20.783521    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.216091    4.507020   10.072298    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.464028    5.258448   12.141340    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759391    6.038318   14.245249    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117946    4.531170   16.424962    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.439539    5.317759   18.540147    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.776449    6.123793   20.638731    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.898078    1.796398   22.570902    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.118334    4.244015    8.119016    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.757320    4.752859   22.511131    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.262110    1.288789    8.178367    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.892465    5.818185    8.115132    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.127536    0.219024   22.573416    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.698322    5.312801   22.594319    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.322702    0.723920    8.090500    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.889547    2.391095   22.598693    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.125771    3.645099    8.088622    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:21:06 -4465.811682  -1.47
iter:   2 03:22:07 -4455.256839  -1.74  -1.78
iter:   3 03:23:15 -4454.997696  -3.59  -2.48
iter:   4 03:24:20 -4455.049513c -3.54  -2.50
iter:   5 03:25:14 -4454.919937c -3.65  -2.56
iter:   6 03:26:06 -4454.881672c -3.85  -2.76
iter:   7 03:27:05 -4454.876202c -4.58  -3.09
iter:   8 03:27:58 -4454.876033c -5.01  -3.20
iter:   9 03:28:53 -4454.875445c -5.07  -3.34
iter:  10 03:29:41 -4454.874647c -4.73  -3.50
iter:  11 03:30:35 -4454.874706c -5.88  -3.70
iter:  12 03:31:31 -4454.874842c -5.81  -3.74
iter:  13 03:32:24 -4454.874287c -5.32  -3.82
iter:  14 03:33:15 -4454.874110c -6.43  -4.03c
iter:  15 03:34:11 -4454.874013c -6.65  -4.16c
iter:  16 03:35:11 -4454.874064c -6.51  -4.24c
iter:  17 03:36:00 -4454.874024c -7.27  -4.42c
iter:  18 03:37:16 -4454.874035c -7.73c -4.63c

Converged after 18 iterations.

Dipole moment: (-15.644275, -8.483513, -0.001714) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +515.606339
Potential:     -540.477507
External:        +0.000000
XC:            -4429.092251
Entropy (-ST):   -0.499098
Local:           -0.661067
--------------------------
Free energy:   -4455.123584
Extrapolated:  -4454.874035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26589    1.36888
  0   331      0.44863    0.51726
  0   332      0.51101    0.31501
  0   333      0.53873    0.24821

  1   330     -0.11021    1.97878
  1   331     -0.03250    1.95441
  1   332      0.19726    1.62323
  1   333      0.30783    1.17559


Fermi level: 0.34332

No gap

Forces in eV/Ang:
  0 Cu    0.00187    0.03190    0.05295
  1 Cu    0.07486    0.03222    0.00926
  2 Cu    0.06356   -0.01893   -0.04451
  3 Cu    0.02696    0.07239    0.07718
  4 Cu    0.02410    0.02259    0.02559
  5 Cu   -0.01166   -0.03378    0.03554
  6 Cu   -0.00626   -0.01601    0.06194
  7 Cu   -0.01512   -0.00342   -0.02012
  8 Cu   -0.01721   -0.01966    0.00951
  9 Cu   -0.00643   -0.01890    0.06481
 10 Cu   -0.00158   -0.01057    0.03984
 11 Cu   -0.00338    0.00564    0.04854
 12 Cu   -0.00657   -0.00756   -0.05941
 13 Cu    0.00572    0.01550   -0.06438
 14 Cu    0.00275    0.00097   -0.06730
 15 Cu   -0.00273    0.00382    0.00175
 16 Cu    0.00943   -0.01115   -0.05072
 17 Cu    0.01711    0.01330    0.00862
 18 Cu    0.00366    0.01461   -0.07087
 19 Cu   -0.02359    0.01990   -0.04533
 20 Cu   -0.03131   -0.03159   -0.06639
 21 Cu   -0.06722   -0.01537   -0.00979
 22 Cu    0.03484    0.02005   -0.01214
 23 Cu    0.01373    0.04930    0.02177
 24 Cu    0.02709    0.03101    0.07737
 25 Cu   -0.04191    0.03462   -0.05104
 26 Cu   -0.02673    0.05253   -0.02393
 27 Cu    0.02507   -0.01041    0.03920
 28 Cu    0.00726    0.00979    0.05810
 29 Cu    0.00507   -0.01550    0.01106
 30 Cu    0.01661    0.02022   -0.01385
 31 Cu   -0.00997   -0.00422   -0.03087
 32 Cu    0.00590    0.02163   -0.02991
 33 Cu    0.01071   -0.00068    0.01378
 34 Cu   -0.01597   -0.05484   -0.01627
 35 Cu    0.05132   -0.02758   -0.06549
 36 Cu   -0.04499    0.02216    0.07819
 37 Cu   -0.01954   -0.04668   -0.02023
 38 Cu   -0.00904    0.01208    0.04756
 39 Cu   -0.00613   -0.02149    0.02716
 40 Cu    0.00890    0.00441    0.03187
 41 Cu    0.00315   -0.00360   -0.00467
 42 Cu   -0.00623    0.01556   -0.00807
 43 Cu    0.00323   -0.00801   -0.05011
 44 Cu   -0.02452   -0.02286   -0.03310
 45 Cu    0.02558   -0.04973    0.02080
 46 Cu    0.04621   -0.04024    0.05103
 47 Cu   -0.02799   -0.06425   -0.06759
 48 Cu   -0.03437   -0.01900    0.02202
 49 Cu   -0.01822   -0.01348   -0.01221
 50 Cu   -0.00183   -0.00076    0.07110
 51 Cu    0.00267    0.01162   -0.04107
 52 Cu    0.01547    0.02898   -0.04173
 53 Cu   -0.06173    0.01095    0.05283
 54 Cl    0.04403    0.06085    0.03404
 55 Cl   -0.04639   -0.06671   -0.04905
 56 Cl    0.00804   -0.04344    0.04844
 57 Cl   -0.00727    0.04397   -0.06321
 58 Cl    0.01677   -0.02578    0.01149
 59 Cl   -0.01833    0.03175   -0.01662
 60 Cl    0.05293   -0.00131    0.00414
 61 Cl   -0.05172    0.01168   -0.02649
 62 Cl   -0.07666   -0.04254    0.01942
 63 Cl    0.08571    0.04466   -0.01245

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
         Cl        Cu     Cu    Cu            
                                              
              Cu    CCu    CCu   Cu           
               Cu     Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu     Cu               
           Cu   CCu    CCu    Cu              
                                              
            Cu    Cu     Cu        Cl         
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.853643   -0.110651   10.131617    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.188185    2.155746    9.907303    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.247466   -0.075895   10.051217    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601694    2.193406    9.921609    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874081    2.976665   12.067649    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578428    0.720951   12.164786    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505441    2.976574   12.037315    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.214179    0.738927   12.152555    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515715    1.520496   14.296118    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819355    3.756695   14.250595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.902364    1.512190   14.276041    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206182    3.759403   14.224427    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891734    0.010453   16.414041    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201510    2.288527   16.437132    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.260260    0.006568   16.424839    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578330    2.277754   16.407360    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.866844    3.062847   18.567940    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.557350    0.788082   18.531102    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514817    3.068356   18.650153    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.214116    0.810407   18.537186    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.517879    1.533702   20.811322    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830598    3.886821   20.781469    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.810478    1.541991   20.600406    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204174    3.783217   20.770856    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.500500    4.511517    9.874359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.877299    4.474647    9.954892    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.230151    5.249895   12.100170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806637    5.234214   12.147926    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128839    6.034033   14.272868    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512745    6.034403   14.297465    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505210    4.524824   16.391471    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893537    4.536088   16.396151    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205200    5.282253   18.536158    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.806520    5.305536   18.534292    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.165898    6.154153   20.556647    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.521149    6.029493   20.593768    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.499004    0.016002   10.091403    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.815569    2.261841    9.918139    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.154041    2.982082   12.118996    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814785    0.762453   12.150528    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127113    1.509086   14.290992    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442308    3.767163   14.280253    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508150    0.010464   16.388773    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814675    2.285677   16.464009    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.146656    3.067582   18.620985    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.790868    0.794117   18.587395    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.143876    1.568769   20.735469    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.418598    3.851056   20.765206    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.211249    4.502893   10.086486    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.463156    5.257224   12.155408    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.760414    6.038381   14.261435    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118556    4.532461   16.412178    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442806    5.323882   18.521835    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.772387    6.119594   20.638507    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.898908    1.798526   22.560462    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.117936    4.241039    8.128024    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.757732    4.748373   22.513855    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.261732    1.292659    8.174192    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.893856    5.821578    8.134654    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.125470    0.215818   22.553545    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.700544    5.308517   22.573866    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.321465    0.730170    8.109626    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.880215    2.376411   22.598652    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.136557    3.661687    8.088657    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:38:42 -4459.054969  -1.94
iter:   2 03:39:30 -4454.985218  -2.22  -1.99
iter:   3 03:40:24 -4454.930557  -4.05  -2.73
iter:   4 03:41:16 -4454.958870c -3.96  -2.76
iter:   5 03:42:04 -4454.903749c -4.18  -2.82
iter:   6 03:42:58 -4454.898541c -4.65  -3.13
iter:   7 03:44:00 -4454.896680c -4.82  -3.36
iter:   8 03:44:47 -4454.896678c -5.36  -3.51
iter:   9 03:45:40 -4454.896181c -5.43  -3.68
iter:  10 03:46:33 -4454.896359c -5.78  -3.90
iter:  11 03:47:20 -4454.896232c -6.65  -3.94
iter:  12 03:48:13 -4454.896010c -6.17  -4.00
iter:  13 03:49:06 -4454.896042c -6.68  -4.14c
iter:  14 03:50:11 -4454.896045c -7.27  -4.36c
iter:  15 03:50:59 -4454.896062c -7.20  -4.43c
iter:  16 03:52:01 -4454.896042c -7.12  -4.50c
iter:  17 03:52:58 -4454.896046c -8.12c -4.73c

Converged after 17 iterations.

Dipole moment: (-15.754139, -8.663920, 0.001981) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +516.030885
Potential:     -540.733145
External:        +0.000000
XC:            -4429.297024
Entropy (-ST):   -0.500094
Local:           -0.646715
--------------------------
Free energy:   -4455.146093
Extrapolated:  -4454.896046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26302    1.35490
  0   331      0.44183    0.51998
  0   332      0.50279    0.32069
  0   333      0.53342    0.24651

  1   330     -0.11183    1.97782
  1   331     -0.03215    1.95145
  1   332      0.19922    1.59800
  1   333      0.30021    1.18298


Fermi level: 0.33723

No gap

Forces in eV/Ang:
  0 Cu    0.01831    0.04973   -0.01551
  1 Cu    0.03005    0.02546    0.00710
  2 Cu    0.03769    0.00501   -0.04582
  3 Cu    0.00950    0.02745    0.03455
  4 Cu    0.01729    0.02940   -0.00928
  5 Cu   -0.01081    0.00798    0.01298
  6 Cu    0.01318    0.00496    0.03220
  7 Cu   -0.01234    0.00556    0.00905
  8 Cu   -0.01034   -0.01718   -0.02838
  9 Cu   -0.00428   -0.00807    0.01786
 10 Cu   -0.00437   -0.00176   -0.02457
 11 Cu   -0.00214    0.01531   -0.00756
 12 Cu   -0.00860    0.00002    0.01824
 13 Cu    0.00400    0.00809   -0.02185
 14 Cu    0.00959    0.00472    0.01108
 15 Cu   -0.00327    0.00171    0.01950
 16 Cu    0.01244    0.01175   -0.01028
 17 Cu    0.01437    0.01050    0.02592
 18 Cu   -0.01278   -0.00412   -0.03051
 19 Cu   -0.00418   -0.00237    0.00124
 20 Cu   -0.04643   -0.02346   -0.05574
 21 Cu   -0.03076   -0.02450   -0.01421
 22 Cu    0.03711    0.00209   -0.01662
 23 Cu    0.01843    0.02488    0.00025
 24 Cu    0.04732    0.01669    0.05477
 25 Cu   -0.01990    0.00460   -0.02194
 26 Cu   -0.02068    0.01166   -0.03275
 27 Cu    0.00400   -0.00427    0.01263
 28 Cu    0.00907    0.00094   -0.02024
 29 Cu    0.00121   -0.01930   -0.03262
 30 Cu    0.00934    0.01601    0.02458
 31 Cu   -0.00336    0.00133    0.01697
 32 Cu   -0.00403    0.01851    0.01603
 33 Cu    0.01243   -0.00548   -0.00648
 34 Cu   -0.01194   -0.03536   -0.01330
 35 Cu    0.02520   -0.01876   -0.03931
 36 Cu   -0.02451    0.01287    0.03811
 37 Cu   -0.01471   -0.02642   -0.00823
 38 Cu   -0.01380   -0.01232    0.01257
 39 Cu    0.00563   -0.01675   -0.01274
 40 Cu    0.00389   -0.00211   -0.01940
 41 Cu    0.00360   -0.00126   -0.02282
 42 Cu   -0.00139    0.01945    0.03259
 43 Cu    0.00167   -0.01630    0.00377
 44 Cu   -0.01855   -0.02942    0.00956
 45 Cu    0.01964   -0.01116    0.03723
 46 Cu    0.02133   -0.00513    0.01624
 47 Cu   -0.01264   -0.03219   -0.03613
 48 Cu   -0.04316   -0.00274    0.00682
 49 Cu   -0.01357   -0.01216   -0.02226
 50 Cu   -0.00969   -0.00462   -0.00997
 51 Cu    0.00406    0.00235    0.02000
 52 Cu    0.00692   -0.00559   -0.00664
 53 Cu   -0.03796    0.00110    0.03872
 54 Cl    0.01612    0.02584    0.00634
 55 Cl   -0.01344   -0.02603    0.00191
 56 Cl   -0.02301   -0.04216   -0.01081
 57 Cl    0.02539    0.04013    0.02111
 58 Cl   -0.02185    0.00136    0.01634
 59 Cl    0.01967    0.00432   -0.01008
 60 Cl    0.03511   -0.01696    0.00493
 61 Cl   -0.04388    0.01016    0.02754
 62 Cl   -0.04815   -0.00333   -0.01536
 63 Cl    0.05380    0.00740    0.02299

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
         Cl        Cu     Cu    Cu            
                                              
              Cu    CCu    CCu   Cu           
               Cu     Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu     Cu               
           Cu   CCu    CCu    Cu              
                                              
            Cu    Cu     Cu        Cl         
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.855645   -0.103835   10.136205    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.195162    2.160216    9.908321    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.253973   -0.075162   10.044683    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603471    2.199420    9.930686    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877116    2.980329   12.069682    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576622    0.719630   12.170116    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.506191    2.975764   12.045262    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211750    0.739461   12.154361    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513879    1.517853   14.294490    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818511    3.754438   14.256805    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901611    1.511668   14.276716    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205799    3.761211   14.226623    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.890404    0.010294   16.411554    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202290    2.290661   16.430369    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261258    0.007132   16.421580    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577818    2.278378   16.408585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.868426    3.063646   18.562467    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.559769    0.789794   18.531723    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.513921    3.069165   18.641955    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212357    0.811171   18.532814    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.512099    1.530046   20.800693    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.823730    3.882464   20.779609    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.816487    1.543643   20.595928    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.205911    3.788620   20.771130    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.506440    4.514384    9.885399    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873236    4.477595    9.949928    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226676    5.253968   12.097609    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808385    5.232841   12.154066    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130240    6.034390   14.274987    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513035    6.031377   14.295626    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506897    4.527347   16.392380    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892695    4.535959   16.394747    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205217    5.285404   18.534119    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.808821    5.305037   18.532451    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.164321    6.148635   20.549126    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.526262    6.026427   20.583737    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494201    0.018143   10.101653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.814206    2.256327    9.916870    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.152300    2.981179   12.124716    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.814918    0.759540   12.152931    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127971    1.509124   14.292115    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442869    3.766598   14.278464    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507797    0.013505   16.390669    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814996    2.283646   16.461235    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.143496    3.063841   18.618645    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.794143    0.790131   18.590553    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148109    1.565655   20.739798    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.416253    3.844614   20.756215    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.204288    4.501126   10.089911    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.460865    5.255352   12.155226    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759437    6.037841   14.264950    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119315    4.533085   16.410843    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.444222    5.325400   18.517212    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.765849    6.119563   20.644369    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.902337    1.803415   22.557993    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.115013    4.235940    8.131279    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.755477    4.741092   22.511920    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.264330    1.299527    8.177186    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.892353    5.821492    8.143212    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.126522    0.216721   22.545773    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.705782    5.304984   22.570197    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.315217    0.733121    8.117391    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.871189    2.371309   22.594849    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.146712    3.667933    8.093181    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:54:25 -4454.982758  -3.12
iter:   2 03:55:24 -4454.907669  -3.89  -2.85
iter:   3 03:56:22 -4454.906965c -5.16  -3.27
iter:   4 03:57:33 -4454.908399c -5.25  -3.31
iter:   5 03:58:41 -4454.905398c -4.80  -3.33
iter:   6 03:59:47 -4454.904248c -5.60  -3.68
iter:   7 04:00:53 -4454.904358c -5.78  -3.84
iter:   8 04:01:51 -4454.904249c -6.53  -4.03c
iter:   9 04:02:46 -4454.904358c -6.07  -4.14c
iter:  10 04:03:35 -4454.904323c -6.92  -4.35c
iter:  11 04:04:36 -4454.904315c -7.48c -4.47c

Converged after 11 iterations.

Dipole moment: (-16.137113, -9.175527, -0.000623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +516.891545
Potential:     -541.407694
External:        +0.000000
XC:            -4429.505661
Entropy (-ST):   -0.500367
Local:           -0.632321
--------------------------
Free energy:   -4455.154498
Extrapolated:  -4454.904315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26686    1.34876
  0   331      0.44380    0.52181
  0   332      0.50327    0.32602
  0   333      0.53580    0.24665

  1   330     -0.10890    1.97771
  1   331     -0.02844    1.95085
  1   332      0.20368    1.59147
  1   333      0.30188    1.18672


Fermi level: 0.33967

No gap

Forces in eV/Ang:
  0 Cu    0.00451    0.01635    0.01419
  1 Cu   -0.00327    0.02974    0.01225
  2 Cu    0.00535   -0.00117   -0.01643
  3 Cu    0.00478    0.01141    0.02354
  4 Cu    0.00543    0.01782   -0.02186
  5 Cu   -0.00526    0.02054   -0.01404
  6 Cu    0.01624    0.01048    0.00519
  7 Cu   -0.00842    0.01221    0.02314
  8 Cu    0.00020   -0.00761   -0.02420
  9 Cu    0.00189    0.00013   -0.00199
 10 Cu   -0.00488    0.00201   -0.02994
 11 Cu   -0.00081    0.01131   -0.02390
 12 Cu   -0.00242    0.00647    0.02585
 13 Cu   -0.00164   -0.00206    0.00140
 14 Cu    0.00797    0.00299    0.03222
 15 Cu   -0.00017   -0.00046    0.00704
 16 Cu    0.00762    0.01794    0.00578
 17 Cu    0.00436    0.00648    0.00910
 18 Cu   -0.01594   -0.01064   -0.00682
 19 Cu    0.01034   -0.00476   -0.00091
 20 Cu   -0.02533   -0.00420   -0.03429
 21 Cu    0.00891   -0.02697   -0.00614
 22 Cu    0.02552   -0.00601    0.00381
 23 Cu    0.00803   -0.00142   -0.01550
 24 Cu    0.02650    0.00853    0.04282
 25 Cu   -0.00011   -0.00746    0.00752
 26 Cu   -0.00770   -0.01010   -0.02636
 27 Cu   -0.01048    0.00986   -0.00902
 28 Cu    0.00296   -0.00614   -0.02648
 29 Cu   -0.00184   -0.00839   -0.02342
 30 Cu   -0.00013    0.00728    0.02092
 31 Cu    0.00298    0.00906    0.01997
 32 Cu   -0.01168    0.00821    0.02484
 33 Cu    0.00663   -0.01478   -0.02803
 34 Cu   -0.01262   -0.03321    0.02293
 35 Cu   -0.01014    0.01481    0.01715
 36 Cu    0.00882   -0.01173   -0.00561
 37 Cu   -0.01341   -0.00066    0.01721
 38 Cu   -0.00837   -0.01679   -0.01009
 39 Cu    0.01165   -0.00894   -0.02811
 40 Cu   -0.00341   -0.00929   -0.02085
 41 Cu    0.00043    0.00075   -0.01031
 42 Cu    0.00114    0.00909    0.02205
 43 Cu   -0.00004   -0.01140    0.02119
 44 Cu   -0.00605   -0.01764    0.01883
 45 Cu    0.00764    0.01211    0.02232
 46 Cu   -0.00353    0.00623   -0.00494
 47 Cu   -0.00215   -0.00600   -0.01625
 48 Cu   -0.01967    0.00845    0.00820
 49 Cu   -0.00569   -0.00791   -0.01384
 50 Cu   -0.00754   -0.00312   -0.03234
 51 Cu    0.00451   -0.00170    0.02668
 52 Cu    0.00659   -0.02360    0.00810
 53 Cu   -0.00314   -0.00735    0.02453
 54 Cl   -0.02276   -0.01443   -0.00793
 55 Cl    0.02069    0.01226   -0.01090
 56 Cl   -0.02332   -0.01993   -0.01223
 57 Cl    0.02563    0.02113   -0.00632
 58 Cl   -0.04241    0.03855    0.00175
 59 Cl    0.04145   -0.03674   -0.01433
 60 Cl    0.00974   -0.01554   -0.02427
 61 Cl   -0.00473    0.03399   -0.02345
 62 Cl   -0.02571    0.00555   -0.02680
 63 Cl    0.02595   -0.00822    0.01823

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
         Cl        Cu     Cu    Cu            
                                              
              Cu    CCu    CCu   Cu           
               Cu     Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu     Cu               
           Cu   CCu    CCu    Cu              
                                              
            Cu    Cu     Cu        Cl         
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.857844   -0.097668   10.135743    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198184    2.164445    9.909827    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258454   -0.076228   10.037120    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.605079    2.204597    9.935326    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879121    2.984437   12.066372    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.575718    0.721397   12.167546    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508758    2.976802   12.048339    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210098    0.741218   12.154226    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513149    1.515572   14.290394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818522    3.753844   14.258961    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.900640    1.511622   14.273024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205518    3.763531   14.224756    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889597    0.010981   16.413885    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202291    2.290938   16.427975    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.262836    0.007691   16.424385    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577642    2.278470   16.410237    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.870125    3.065265   18.563094    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.561845    0.791243   18.536226    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511356    3.068083   18.638582    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212732    0.810075   18.533942    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.505854    1.527480   20.794827    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821603    3.878700   20.778937    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.822633    1.543726   20.598595    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208086    3.791240   20.772053    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512871    4.517214    9.892611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.871173    4.478622    9.944849    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224188    5.255136   12.090773    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808019    5.234465   12.152270    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131153    6.033834   14.272459    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513006    6.029285   14.291395    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507583    4.529545   16.395794    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892655    4.537093   16.397396    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204194    5.288201   18.539094    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810174    5.302946   18.531931    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.161214    6.140751   20.553232    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.527447    6.026782   20.585526    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.493010    0.017775   10.101491    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811402    2.253442    9.915840    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.150461    2.979684   12.123562    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816003    0.756737   12.147622    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127953    1.507940   14.289254    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443092    3.766573   14.276191    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507708    0.015689   16.394788    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815153    2.281229   16.462553    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.141369    3.059735   18.621440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.796549    0.789291   18.597026    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149814    1.564390   20.744938    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.414824    3.840045   20.752639    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.198516    4.501316   10.088332    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.458665    5.253661   12.150230    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757930    6.037277   14.262241    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120251    4.533220   16.413900    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.445206    5.323285   18.519197    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.761698    6.119733   20.652681    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.902229    1.805385   22.560348    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.114941    4.233655    8.126541    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.752787    4.735496   22.512005    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.267483    1.305314    8.174883    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.887412    5.823955    8.142271    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.131227    0.214976   22.545336    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.710405    5.303198   22.571702    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.310609    0.736768    8.111044    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.863784    2.370969   22.591129    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.154548    3.668114    8.096155    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:05:56 -4455.041605  -3.21
iter:   2 04:07:02 -4455.024716  -3.48  -2.72
iter:   3 04:08:03 -4454.938552c -3.96  -2.79
iter:   4 04:08:50 -4454.911661c -5.20  -3.06
iter:   5 04:09:42 -4454.908398c -4.78  -3.37
iter:   6 04:10:46 -4454.908533c -5.83  -3.66
iter:   7 04:11:40 -4454.908233c -6.19  -3.83
iter:   8 04:12:28 -4454.908745c -5.81  -3.92
iter:   9 04:13:21 -4454.908326c -6.08  -4.11c
iter:  10 04:14:15 -4454.908331c -6.85  -4.33c
iter:  11 04:15:03 -4454.908345c -7.71c -4.50c

Converged after 11 iterations.

Dipole moment: (-16.301609, -9.402554, 0.002763) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +517.035201
Potential:     -541.586107
External:        +0.000000
XC:            -4429.469038
Entropy (-ST):   -0.500773
Local:           -0.638015
--------------------------
Free energy:   -4455.158732
Extrapolated:  -4454.908345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26678    1.34877
  0   331      0.44337    0.52316
  0   332      0.50236    0.32830
  0   333      0.53512    0.24795

  1   330     -0.10878    1.97767
  1   331     -0.02963    1.95137
  1   332      0.20259    1.59474
  1   333      0.30118    1.18971


Fermi level: 0.33959

No gap

Forces in eV/Ang:
  0 Cu    0.01197    0.02270   -0.01560
  1 Cu   -0.01648    0.01020    0.00379
  2 Cu   -0.01063    0.01628   -0.01944
  3 Cu   -0.01223   -0.01092    0.00029
  4 Cu   -0.00165    0.00636   -0.00587
  5 Cu   -0.00471    0.01278   -0.00634
  6 Cu    0.00968    0.00186   -0.00001
  7 Cu    0.00496    0.00995    0.01679
  8 Cu    0.00542    0.00147    0.00241
  9 Cu    0.00405    0.00163    0.00229
 10 Cu   -0.00450    0.00279   -0.00692
 11 Cu    0.00063    0.00190   -0.00914
 12 Cu    0.00293    0.00678    0.00443
 13 Cu   -0.00470   -0.00029   -0.00216
 14 Cu   -0.00044    0.00073    0.01437
 15 Cu    0.00150    0.00115   -0.00475
 16 Cu    0.00086    0.00294    0.00490
 17 Cu    0.00675    0.00124    0.00224
 18 Cu   -0.00858   -0.00216    0.00444
 19 Cu    0.00780   -0.01477    0.00517
 20 Cu   -0.00870   -0.00104   -0.02742
 21 Cu    0.00755   -0.01698   -0.01968
 22 Cu   -0.00067   -0.00961   -0.02382
 23 Cu    0.00115   -0.00911   -0.02282
 24 Cu    0.01251   -0.00681    0.01409
 25 Cu    0.00675    0.00405    0.00121
 26 Cu    0.00075   -0.00862   -0.00332
 27 Cu   -0.00853    0.00793    0.00567
 28 Cu   -0.00344   -0.00676   -0.00190
 29 Cu   -0.00469    0.00230    0.00312
 30 Cu   -0.00629   -0.00287    0.00161
 31 Cu    0.00672    0.00971    0.00140
 32 Cu   -0.00294    0.00334    0.01753
 33 Cu   -0.00252   -0.00671   -0.00973
 34 Cu    0.00210    0.00290   -0.03899
 35 Cu   -0.00722    0.00107   -0.01704
 36 Cu    0.00824   -0.00687   -0.00192
 37 Cu    0.00909    0.00721    0.00917
 38 Cu   -0.00250   -0.00454   -0.00257
 39 Cu    0.00387   -0.00258   -0.01376
 40 Cu   -0.00605   -0.01036    0.00000
 41 Cu   -0.00211   -0.00177    0.00804
 42 Cu    0.00533   -0.00285    0.00099
 43 Cu   -0.00015   -0.00136    0.00961
 44 Cu    0.00211   -0.00556    0.00839
 45 Cu   -0.00275    0.00692    0.00802
 46 Cu   -0.00442    0.00023   -0.01377
 47 Cu    0.00909    0.00007   -0.01284
 48 Cu   -0.01005    0.00643    0.00143
 49 Cu   -0.00434   -0.00205    0.00375
 50 Cu   -0.00037   -0.00020   -0.01336
 51 Cu    0.00369   -0.00354    0.00850
 52 Cu    0.00023   -0.00898    0.01418
 53 Cu    0.00672   -0.00442    0.00217
 54 Cl   -0.01721   -0.01696    0.01494
 55 Cl    0.02286    0.02153    0.02319
 56 Cl   -0.00179   -0.00965    0.00022
 57 Cl    0.00182    0.00601    0.03745
 58 Cl    0.00625    0.00982   -0.00037
 59 Cl   -0.00520   -0.00622    0.03077
 60 Cl   -0.01297   -0.04464    0.03413
 61 Cl    0.00401    0.03011    0.04604
 62 Cl    0.00330   -0.00917   -0.01442
 63 Cl   -0.00376    0.01976    0.03872

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
         Cl        Cu     Cu    Cu            
                                              
              Cu    CCu    CCu   Cu           
               Cu     Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu     Cu               
           Cu   CCu    CCu    Cu              
                                              
            Cu    Cu     Cu        Cl         
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.859388   -0.093110   10.142004    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198480    2.168391    9.912768    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.259209   -0.075114   10.035049    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.605137    2.206251    9.942513    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880136    2.987050   12.065974    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.573989    0.723248   12.169585    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510816    2.976896   12.051860    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209275    0.743528   12.159937    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513248    1.514557   14.289481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818801    3.753001   14.261899    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899513    1.511952   14.271700    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205434    3.764840   14.223247    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889403    0.012253   16.413877    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201927    2.291683   16.424871    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263468    0.008090   16.426070    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577640    2.278941   16.409728    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.871016    3.067276   18.560418    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.563383    0.792523   18.534881    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509322    3.067888   18.635127    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213864    0.809136   18.530275    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.502070    1.525788   20.783754    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.820863    3.874438   20.774314    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.825279    1.542882   20.590696    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.209337    3.791633   20.766530    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.517100    4.518270    9.903168    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870502    4.479376    9.946639    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222808    5.254851   12.089251    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806796    5.235075   12.156596    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.131353    6.032658   14.272563    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512440    6.027947   14.290859    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507351    4.530374   16.396623    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893344    4.538803   16.396926    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203169    5.289931   18.539871    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811014    5.300769   18.526436    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.160399    6.137555   20.543955    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.528196    6.025878   20.576932    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.492416    0.018044   10.109142    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810786    2.252693    9.919902    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.149299    2.977556   12.126164    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817119    0.755075   12.147035    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127280    1.506126   14.289783    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443070    3.766066   14.276623    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508251    0.017021   16.395687    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815202    2.279887   16.463735    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140330    3.057173   18.621627    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.797637    0.789581   18.598839    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.150525    1.563861   20.741914    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.414487    3.837663   20.744842    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.195024    4.502008   10.094846    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.457295    5.252169   12.151906    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757261    6.036923   14.260759    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121283    4.532862   16.414948    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.446521    5.321576   18.517602    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.760695    6.119200   20.653674    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.899855    1.803422   22.556336    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.117948    4.235754    8.133180    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.749871    4.730006   22.508389    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.270711    1.310237    8.181051    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.885078    5.829017    8.148823    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.133316    0.210661   22.541219    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.710268    5.294100   22.565653    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.310174    0.746041    8.122673    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.859289    2.365720   22.585236    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.159482    3.674867    8.104264    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:16:21 -4454.955762  -3.34
iter:   2 04:17:14 -4454.959033  -4.01  -3.03
iter:   3 04:18:07 -4454.918533c -4.47  -2.96
iter:   4 04:18:55 -4454.912467c -5.43  -3.26
iter:   5 04:19:48 -4454.910328c -4.74  -3.39
iter:   6 04:20:43 -4454.910239c -5.41  -3.67
iter:   7 04:21:38 -4454.910020c -6.46  -3.96
iter:   8 04:22:28 -4454.910004c -6.39  -4.03c
iter:   9 04:23:32 -4454.909841c -6.47  -4.14c
iter:  10 04:24:33 -4454.909772c -6.97  -4.30c
iter:  11 04:25:26 -4454.909739c -6.98  -4.36c
iter:  12 04:26:16 -4454.909793c -6.91  -4.45c
iter:  13 04:27:17 -4454.909800c -7.84c -4.73c

Converged after 13 iterations.

Dipole moment: (-16.291130, -9.456564, -0.005056) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +517.988996
Potential:     -542.284190
External:        +0.000000
XC:            -4429.731870
Entropy (-ST):   -0.501025
Local:           -0.632224
--------------------------
Free energy:   -4455.160312
Extrapolated:  -4454.909800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26868    1.34299
  0   331      0.44241    0.52914
  0   332      0.50185    0.33130
  0   333      0.53448    0.25062

  1   330     -0.10774    1.97757
  1   331     -0.02934    1.95152
  1   332      0.20568    1.58661
  1   333      0.30176    1.18974


Fermi level: 0.34017

No gap

Forces in eV/Ang:
  0 Cu    0.00260   -0.00043    0.00683
  1 Cu   -0.00064    0.00431    0.02464
  2 Cu   -0.00584    0.00008   -0.00879
  3 Cu   -0.01231   -0.00099   -0.00097
  4 Cu   -0.00545   -0.00170    0.00877
  5 Cu    0.00043    0.00233   -0.00807
  6 Cu    0.00500   -0.00192    0.00496
  7 Cu    0.00723    0.00587    0.00355
  8 Cu    0.00620    0.00519    0.00690
  9 Cu    0.00417    0.00027   -0.00058
 10 Cu   -0.00282    0.00273   -0.00197
 11 Cu    0.00059   -0.00428   -0.00598
 12 Cu    0.00511    0.00229   -0.00425
 13 Cu   -0.00436   -0.00004    0.00204
 14 Cu   -0.00204   -0.00016    0.00927
 15 Cu    0.00187    0.00197   -0.00262
 16 Cu    0.00085   -0.00651   -0.00616
 17 Cu    0.00432   -0.00180   -0.01007
 18 Cu   -0.00445   -0.00021   -0.00673
 19 Cu    0.00419   -0.01041   -0.00808
 20 Cu   -0.00728    0.00070    0.00422
 21 Cu    0.00536   -0.00614   -0.01298
 22 Cu   -0.00049   -0.00918    0.01114
 23 Cu   -0.01021   -0.00965   -0.00301
 24 Cu    0.00781    0.00366    0.00615
 25 Cu   -0.00677    0.01335   -0.00431
 26 Cu    0.00588    0.00186    0.00429
 27 Cu   -0.00463    0.01322    0.00370
 28 Cu   -0.00539   -0.00285    0.00660
 29 Cu   -0.00486    0.00852    0.00670
 30 Cu   -0.00643   -0.00562   -0.00274
 31 Cu    0.00653    0.00660   -0.00049
 32 Cu   -0.00113   -0.00083    0.00071
 33 Cu   -0.00660   -0.00629   -0.00534
 34 Cu   -0.00804   -0.01048    0.02044
 35 Cu   -0.00511    0.00914    0.02541
 36 Cu    0.00170   -0.00032   -0.00872
 37 Cu    0.00499    0.00919    0.00942
 38 Cu   -0.00045    0.00688    0.00479
 39 Cu   -0.00026    0.00065   -0.00197
 40 Cu   -0.00675   -0.00640    0.00186
 41 Cu   -0.00228   -0.00263    0.00565
 42 Cu    0.00509   -0.00897   -0.00390
 43 Cu   -0.00084    0.00429    0.00813
 44 Cu    0.00468    0.00149   -0.01070
 45 Cu   -0.00487   -0.00096   -0.00697
 46 Cu    0.00296   -0.01499    0.01362
 47 Cu    0.01471    0.00504    0.00790
 48 Cu    0.00824    0.00956    0.00451
 49 Cu   -0.00613    0.00119    0.00794
 50 Cu    0.00133    0.00003   -0.00755
 51 Cu    0.00233   -0.00276    0.00418
 52 Cu    0.00045   -0.00396    0.00637
 53 Cu    0.00825   -0.00718    0.01840
 54 Cl   -0.02686   -0.03363   -0.00403
 55 Cl    0.02818    0.03378   -0.02094
 56 Cl    0.01338    0.00670   -0.00737
 57 Cl   -0.01190   -0.00519   -0.01636
 58 Cl    0.01771    0.00939   -0.02342
 59 Cl   -0.01926   -0.00933   -0.00213
 60 Cl   -0.00166   -0.00149   -0.00229
 61 Cl    0.00505    0.00899   -0.03696
 62 Cl    0.01944   -0.02320   -0.01376
 63 Cl   -0.02169    0.02315   -0.00731

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                             Cl               
                                    Cl        
                 Cl     CCl   Cu     Cu       
         Cl        Cu     Cu    Cu            
                                              
              Cu    CCu    CCu   Cu           
               Cu     Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu     Cu               
           Cu   CCu    CCu    Cu              
                                              
            Cu    Cu     Cu        Cl         
       Cu     Cu   CCu     Cl                 
        Cl                                    
               Cl                             
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.860538   -0.091177   10.140975    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198137    2.169925    9.915085    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258842   -0.074195   10.032200    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.603638    2.206228    9.942835    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879826    2.987659   12.066383    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.573693    0.724186   12.168458    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511947    2.976920   12.052919    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209955    0.744585   12.160974    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513907    1.514797   14.289760    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819322    3.753013   14.262254    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898965    1.512279   14.270882    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205476    3.764799   14.222275    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889879    0.012778   16.413877    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201362    2.291728   16.424609    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263444    0.008173   16.427676    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577847    2.279178   16.409508    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.871340    3.066939   18.560049    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.564309    0.792543   18.534568    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508295    3.067663   18.634091    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.214506    0.807509   18.529824    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.500328    1.525589   20.782262    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821318    3.872563   20.772354    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.826096    1.541709   20.591350    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.208597    3.790792   20.765506    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519049    4.518498    9.905129    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870007    4.480851    9.945713    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.223040    5.254875   12.088904    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806090    5.236664   12.157161    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130842    6.032101   14.272853    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511819    6.028565   14.291100    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506625    4.530024   16.396819    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894177    4.539880   16.397235    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202855    5.290323   18.541116    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810471    5.299775   18.525525    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.159318    6.135670   20.545235    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.527660    6.026768   20.578847    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.492700    0.017654   10.108043    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811459    2.253390    9.920883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.148929    2.977868   12.126484    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817363    0.754710   12.145831    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126454    1.505033   14.289617    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442805    3.765753   14.277183    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508912    0.016347   16.395862    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815147    2.279938   16.464858    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140570    3.056582   18.621121    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.797404    0.789598   18.599144    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.150779    1.562381   20.743110    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.416069    3.837614   20.744687    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.194455    4.503101   10.094692    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.456297    5.252036   12.152268    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.757190    6.036853   14.259354    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121750    4.532511   16.415961    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.446695    5.320638   18.518907    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.761143    6.118104   20.656679    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.896688    1.799972   22.557906    ( 0.0000,  0.0000,  0.0000)
  55 Cl     7.121465    4.239392    8.130783    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.750811    4.729827   22.508813    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.269949    1.310435    8.179934    ( 0.0000,  0.0000,  0.0000)
  58 Cl     9.886334    5.830367    8.145490    ( 0.0000,  0.0000,  0.0000)
  59 Cl     1.131936    0.209564   22.543442    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.710300    5.292367   22.567901    ( 0.0000,  0.0000,  0.0000)
  61 Cl     3.310002    0.747892    8.120087    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.860302    2.363563   22.583937    ( 0.0000,  0.0000,  0.0000)
  63 Cl     4.158299    3.677417    8.104763    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:28:47 -4454.916463  -4.29
iter:   2 04:29:50 -4454.915330  -5.04  -3.54
iter:   3 04:30:46 -4454.912287c -5.45  -3.49
iter:   4 04:31:37 -4454.911308c -6.19  -3.75
iter:   5 04:32:31 -4454.910894c -5.86  -3.98
iter:   6 04:33:30 -4454.910976c -6.43  -4.18c
iter:   7 04:34:40 -4454.910974c -7.39  -4.43c
iter:   8 04:35:45 -4454.911006c -7.24  -4.49c
iter:   9 04:36:33 -4454.910951c -7.46c -4.66c

Converged after 9 iterations.

Dipole moment: (-16.316596, -9.490777, -0.002110) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +517.749218
Potential:     -542.112275
External:        +0.000000
XC:            -4429.654073
Entropy (-ST):   -0.501286
Local:           -0.643177
--------------------------
Free energy:   -4455.161595
Extrapolated:  -4454.910951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26699    1.34283
  0   331      0.44065    0.52929
  0   332      0.50030    0.33083
  0   333      0.53289    0.25034

  1   330     -0.10898    1.97746
  1   331     -0.03152    1.95173
  1   332      0.20318    1.58915
  1   333      0.30038    1.18808


Fermi level: 0.33845

No gap

Forces in eV/Ang:
  0 Cu    0.00081   -0.00287    0.00293
  1 Cu    0.00085    0.00318    0.00819
  2 Cu   -0.00167   -0.01308    0.00332
  3 Cu   -0.00244    0.00482   -0.00427
  4 Cu   -0.00515   -0.00014    0.00165
  5 Cu    0.00124   -0.00282   -0.00823
  6 Cu    0.00045    0.00145   -0.00071
  7 Cu    0.00493   -0.00081   -0.00550
  8 Cu    0.00215    0.00215    0.00955
  9 Cu    0.00152    0.00194    0.00386
 10 Cu   -0.00042   -0.00034    0.00381
 11 Cu    0.00084   -0.00371    0.00228
 12 Cu    0.00270   -0.00218   -0.00867
 13 Cu   -0.00164   -0.00238   -0.00288
 14 Cu   -0.00024    0.00031   -0.00132
 15 Cu    0.00083    0.00072   -0.00588
 16 Cu   -0.00088   -0.00906   -0.00367
 17 Cu    0.00079   -0.00384   -0.00270
 18 Cu   -0.00123   -0.00077   -0.00137
 19 Cu    0.00049   -0.00776   -0.00195
 20 Cu   -0.00281   -0.00070    0.00932
 21 Cu    0.00160    0.00171   -0.00614
 22 Cu   -0.00423   -0.00422   -0.00273
 23 Cu   -0.00216   -0.00827   -0.00134
 24 Cu    0.00270    0.00172   -0.00803
 25 Cu   -0.00650    0.00962   -0.00199
 26 Cu    0.00188    0.00530   -0.00322
 27 Cu   -0.00098    0.01061   -0.00269
 28 Cu   -0.00293    0.00174    0.00933
 29 Cu   -0.00266    0.00607    0.00762
 30 Cu   -0.00205   -0.00187   -0.00882
 31 Cu    0.00232    0.00101   -0.00486
 32 Cu    0.00104   -0.00022   -0.00002
 33 Cu   -0.00706   -0.00003    0.00589
 34 Cu   -0.00554   -0.00755    0.01622
 35 Cu    0.00285   -0.00335    0.01277
 36 Cu   -0.00113    0.00175   -0.01348
 37 Cu   -0.00026    0.00968    0.00161
 38 Cu    0.00090    0.00888    0.00223
 39 Cu   -0.00063   -0.00121   -0.00100
 40 Cu   -0.00301   -0.00080    0.00547
 41 Cu   -0.00105   -0.00081    0.00600
 42 Cu    0.00247   -0.00625   -0.00800
 43 Cu   -0.00117    0.00358   -0.00153
 44 Cu    0.00594   -0.00025   -0.00260
 45 Cu   -0.00163   -0.00605    0.00131
 46 Cu    0.00553   -0.00900    0.00190
 47 Cu    0.00376   -0.00196    0.00507
 48 Cu    0.00694    0.00492    0.00651
 49 Cu   -0.00150    0.00414    0.00150
 50 Cu    0.00012   -0.00078    0.00175
 51 Cu    0.00049    0.00025   -0.00297
 52 Cu    0.00049    0.00132    0.00506
 53 Cu    0.00150    0.00812   -0.00100
 54 Cl   -0.00555   -0.01851   -0.00076
 55 Cl    0.00530    0.01690    0.00057
 56 Cl    0.01545   -0.00753    0.00613
 57 Cl   -0.01781    0.00937   -0.01006
 58 Cl    0.01508    0.01618   -0.00447
 59 Cl   -0.01477   -0.01449    0.00867
 60 Cl   -0.00808   -0.00799   -0.01224
 61 Cl    0.01217    0.01530   -0.00260
 62 Cl   -0.00395   -0.01123   -0.01719
 63 Cl    0.00371    0.01148    0.02009

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    97.909    97.908   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    402.310   402.310   1.7% ||
Hamiltonian:                               181.153     0.340   0.0% |
 Atomic:                                     8.364     2.276   0.0% |
  XC Correction:                             6.088     6.088   0.0% |
 Calculate atomic Hamiltonians:             38.073    38.073   0.2% |
 Communicate:                                1.529     1.529   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.092     0.092   0.0% |
 XC 3D grid:                               132.754    19.533   0.1% |
  VdW-DF integral:                         113.221     4.167   0.0% |
   Convolution:                              6.617     6.617   0.0% |
   FFT:                                      3.331     3.331   0.0% |
   gather:                                  35.122    35.122   0.2% |
   hmm1:                                     1.987     1.987   0.0% |
   hmm2:                                     4.790     4.790   0.0% |
   iFFT:                                     4.051     4.051   0.0% |
   potential:                               41.900     0.529   0.0% |
    collect:                                 6.516     6.516   0.0% |
    p1:                                     21.007    21.007   0.1% |
    p2:                                      7.557     7.557   0.0% |
    sum:                                     6.292     6.292   0.0% |
   splines:                                 11.257    11.257   0.0% |
LCAO initialization:                       251.208     0.528   0.0% |
 LCAO eigensolver:                          10.836     0.002   0.0% |
  Blacs Orbital Layouts:                     0.665     0.001   0.0% |
   General diagonalize:                      0.652     0.652   0.0% |
   Redistribute coefs:                       0.008     0.008   0.0% |
   Send coefs to domains:                    0.005     0.005   0.0% |
  Calculate projections:                     0.017     0.017   0.0% |
  Distribute overlap matrix:                 9.789     0.001   0.0% |
   Scalapack redistribute:                   0.013     0.013   0.0% |
   blocked summation:                        9.775     9.775   0.0% |
  Potential matrix:                          0.232     0.232   0.0% |
  SparseAtomicCorrection:                    0.021     0.021   0.0% |
  Sum over cells:                            0.110     0.110   0.0% |
 LCAO to grid:                             237.658   237.658   1.0% |
 Set positions (LCAO WFS):                   2.187     0.052   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.075     0.075   0.0% |
  ST tci:                                    0.454     0.454   0.0% |
  Scalapack redistribute:                    0.027     0.027   0.0% |
  blocked summation:                         1.417     1.417   0.0% |
  mktci:                                     0.159     0.159   0.0% |
PWDescriptor:                                0.873     0.873   0.0% |
Redistribute:                                0.063     0.063   0.0% |
SCF-cycle:                               22312.907  1088.664   4.7% |-|
 Davidson:                               15972.310  3832.369  16.4% |------|
  Apply H:                                1748.496  1722.737   7.4% |--|
   HMM T:                                   25.759    25.759   0.1% |
  Subspace diag:                          2788.579     0.092   0.0% |
   calc_h_matrix:                         2112.986   405.575   1.7% ||
    Apply H:                              1707.411  1680.746   7.2% |--|
     HMM T:                                 26.665    26.665   0.1% |
   diagonalize:                            100.172   100.172   0.4% |
   rotate_psi:                             575.330   575.330   2.5% ||
  calc. matrices:                         5980.241  2614.293  11.2% |---|
   Apply H:                               3365.948  3315.466  14.2% |-----|
    HMM T:                                  50.482    50.482   0.2% |
  diagonalize:                             538.974   538.974   2.3% ||
  rotate_psi:                             1083.651  1083.651   4.6% |-|
 Density:                                 1898.178     0.019   0.0% |
  Atomic density matrices:                   7.132     7.132   0.0% |
  Mix:                                     875.994   875.994   3.7% ||
  Multipole moments:                         0.418     0.418   0.0% |
  Pseudo density:                         1014.615  1014.597   4.3% |-|
   Symmetrize density:                       0.017     0.017   0.0% |
 Hamiltonian:                             3277.116     7.248   0.0% |
  Atomic:                                  140.764    35.384   0.2% |
   XC Correction:                          105.379   105.379   0.5% |
  Calculate atomic Hamiltonians:           736.240   736.240   3.1% ||
  Communicate:                              58.454    58.454   0.3% |
  Poisson:                                   2.093     2.093   0.0% |
  XC 3D grid:                             2332.316   339.455   1.5% ||
   VdW-DF integral:                       1992.861    78.527   0.3% |
    Convolution:                           124.645   124.645   0.5% |
    FFT:                                    66.350    66.350   0.3% |
    gather:                                739.909   739.909   3.2% ||
    hmm1:                                   39.704    39.704   0.2% |
    hmm2:                                   94.574    94.574   0.4% |
    iFFT:                                   69.642    69.642   0.3% |
    potential:                             779.506     9.496   0.0% |
     collect:                              117.306   117.306   0.5% |
     p1:                                   346.402   346.402   1.5% ||
     p2:                                   134.973   134.973   0.6% |
     sum:                                  171.330   171.330   0.7% |
    splines:                                 0.004     0.004   0.0% |
 Orthonormalize:                            76.640     0.008   0.0% |
  calc_s_matrix:                             9.402     9.402   0.0% |
  inverse-cholesky:                          3.147     3.147   0.0% |
  projections:                              50.463    50.463   0.2% |
  rotate_psi_s:                             13.620    13.620   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     133.128   133.128   0.6% |
-------------------------------------------------------------------
Total:                                             23379.553 100.0%

Memory usage: 1.25 GiB
Date: Sun Oct  9 04:36:55 2022
