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

User:   thorkong@node026.cluster
Date:   Sun Oct  9 04:38:01 2022
Arch:   x86_64
Pid:    99521
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: -2531597.994586

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): 63070, 63184
  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*48*175 grid
  Fine grid: 90*96*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*96*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: 252.96 MiB
  Calculator: 866.99 MiB
    Density: 47.05 MiB
      Arrays: 18.85 MiB
      Localized functions: 20.94 MiB
      Mixer: 7.25 MiB
    Hamiltonian: 12.84 MiB
      Arrays: 12.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.51 MiB
    Wavefunctions: 807.11 MiB
      Arrays psit_nG: 379.86 MiB
      Eigensolver: 408.38 MiB
      Projections: 1.62 MiB
      Projectors: 2.41 MiB
      PW-descriptor: 14.84 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: 62
Number of atomic orbitals: 914
Number of bands in calculation: 394
Number of valence electrons: 650
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                    
                                    
                                    
                                    
               Cl         Cl        
                   Cl               
                                    
          CCl   Cu     Cu           
                                    
         Cu   CCu   CCu    Cu       
       Cu    CCu   CCu   Cu         
                                    
          CCu   CuCu   CCu          
         Cu   CCu   CCu    Cu       
                                    
       Cu    CCu   CCu   Cu         
          CCu   CuCu   CCu          
                                    
         Cu   CCu   CCu    Cu       
       Cu    CCu   CCu   Cu         
                                    
           Cu     Cu   CCu          
                                    
               Cl                   
        Cl         Cl               
                                    
                                    
                                    
                                    

Positions:
   0 Cu     1.892633    1.870330   10.012793    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572010    0.534523   11.832317    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191641    0.525686   11.868131    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877946    1.840547   13.695548    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571769    0.536085   15.556968    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197225    0.525334   15.544470    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890055    1.842716   17.392390    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.585122    0.567115   19.238296    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.205022    0.527415   19.219261    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556937    3.140407   11.836341    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564579    3.137895   15.548894    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567966    3.158453   19.252095    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.128070    1.829430    9.929086    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808131    0.512956   11.829459    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114887    1.823803   13.692460    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807797    0.517631   15.551598    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.098289    1.834535   17.412502    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.824983    0.524129   19.326481    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.507640    1.844206   10.037414    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.494687    4.451306   10.029770    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191908    3.152966   11.865483    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.828552    3.128843   11.851959    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508645    1.835435   13.700187    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498243    4.454319   13.694427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192962    3.139821   15.555343    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.818116    3.146323   15.539630    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.521936    1.816517   17.400462    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499272    4.441210   17.384479    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.196603    3.142754   19.220306    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.819865    3.128883   19.247995    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.871272    4.465209   10.001666    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.866466    7.069659    9.923817    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.592816    5.759527   11.837283    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.169491    5.777270   11.848912    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.873116    4.447974   13.709977    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883612    7.076233   13.697849    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576232    5.770547   15.557145    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.182652    5.758760   15.549444    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862586    4.465467   17.397621    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.883200    7.081076   17.420692    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.563053    5.765110   19.321274    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183502    5.749848   19.213170    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123492    4.435536    9.997800    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.106062    7.027021   10.012133    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.801334    5.751271   11.857583    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.126820    4.456070   13.700604    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119358    7.058093   13.692718    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813408    5.753489   15.554113    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.134658    4.453732   17.413433    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119104    7.059620   17.417764    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.798741    5.723476   19.237584    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486473    7.066632   10.031360    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493980    7.068718   13.704984    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499646    7.068443   17.381406    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.466674    4.398821   21.470908    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.224589    3.195228    7.779285    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.939171    1.882562   21.468272    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.752439    5.711140    7.781981    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.259379    7.049276   21.541592    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.432240    0.544205    7.709174    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.925464    0.523913    7.702561    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.765795    7.070338   21.548129    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:44:11 -4572.710095
iter:   2 04:45:12 -4468.818887  +0.39  -0.83
iter:   3 04:46:22 -4402.157437  -0.58  -1.11
iter:   4 04:47:20 -4388.274241  -1.73  -1.30
iter:   5 04:48:16 -4381.095341  -1.50  -1.40
iter:   6 04:49:20 -4380.811505  -2.13  -1.52
iter:   7 04:50:19 -4380.400372  -2.88  -1.56
iter:   8 04:51:27 -4382.739010  -1.72  -1.57
iter:   9 04:52:38 -4381.821016  -2.19  -1.72
iter:  10 04:53:36 -4380.003785  -2.70  -1.83
iter:  11 04:54:34 -4379.661511  -2.71  -1.91
iter:  12 04:55:43 -4379.451777  -2.65  -2.01
iter:  13 04:56:48 -4378.754960  -2.66  -2.10
iter:  14 04:58:00 -4378.747745  -3.65  -2.45
iter:  15 04:58:56 -4378.690807c -3.99  -2.41
iter:  16 04:59:53 -4378.651125c -4.03  -2.47
iter:  17 05:00:49 -4378.607585c -3.97  -2.54
iter:  18 05:02:07 -4378.599818c -4.30  -2.62
iter:  19 05:03:14 -4378.574236c -4.05  -2.73
iter:  20 05:04:19 -4378.575213c -4.77  -3.04
iter:  21 05:05:25 -4378.567270c -4.79  -3.18
iter:  22 05:06:40 -4378.568007c -5.47  -3.43
iter:  23 05:07:48 -4378.568489c -5.35  -3.51
iter:  24 05:08:45 -4378.567889c -6.04  -3.67
iter:  25 05:09:42 -4378.567496c -5.92  -3.72
iter:  26 05:10:33 -4378.567307c -6.22  -3.77
iter:  27 05:11:34 -4378.567353c -6.66  -3.98
iter:  28 05:12:31 -4378.567344c -6.49  -4.03c
iter:  29 05:13:32 -4378.567222c -6.78  -4.24c
iter:  30 05:14:22 -4378.567219c -6.87  -4.41c
iter:  31 05:15:19 -4378.567243c -7.28  -4.57c
iter:  32 05:16:15 -4378.567280c -7.40c -4.63c

Converged after 32 iterations.

Dipole moment: (-15.309972, -37.966590, 0.000097) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +411.251180
Potential:     -457.733092
External:        +0.000000
XC:            -4330.912554
Entropy (-ST):   -0.660352
Local:           -0.842638
--------------------------
Free energy:   -4378.897456
Extrapolated:  -4378.567280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -1.67944    1.93184
  0   324     -1.50945    1.67627
  0   325     -1.44225    1.45120
  0   326     -1.29235    0.74263

  1   323     -1.58067    1.82693
  1   324     -1.52058    1.70536
  1   325     -1.41973    1.35716
  1   326     -1.34700    1.00998


Fermi level: -1.34501

No gap

Forces in eV/Ang:
  0 Cu   -0.03275   -0.17679   -0.92908
  1 Cu    0.01032   -0.01267   -0.08162
  2 Cu   -0.00606   -0.00530   -0.16082
  3 Cu    0.00800   -0.00815    0.03253
  4 Cu    0.00021   -0.01933   -0.01971
  5 Cu    0.00080   -0.01902   -0.08711
  6 Cu    0.03188   -0.06089    0.08657
  7 Cu   -0.01849   -0.20994    0.93011
  8 Cu    0.01267   -0.11115    0.97900
  9 Cu    0.01682    0.00538   -0.16478
 10 Cu    0.02724    0.01448   -0.03535
 11 Cu    0.18773   -0.13505    0.40845
 12 Cu   -0.00820   -0.12010   -0.45289
 13 Cu   -0.00628    0.00687   -0.07039
 14 Cu    0.01386    0.01051    0.05901
 15 Cu    0.00172    0.01477   -0.04315
 16 Cu    0.01179    0.00022    0.17705
 17 Cu   -0.03020   -0.11725    0.44342
 18 Cu    0.01701   -0.14886   -0.98059
 19 Cu    0.00828    0.00972   -0.92041
 20 Cu    0.02796   -0.04875   -0.11727
 21 Cu   -0.03976   -0.00677   -0.15946
 22 Cu   -0.02241   -0.02911    0.05794
 23 Cu   -0.00603   -0.00110    0.03253
 24 Cu    0.00616    0.00128   -0.03324
 25 Cu   -0.03380   -0.01862   -0.03659
 26 Cu   -0.03337   -0.00268    0.15680
 27 Cu   -0.02786    0.04898    0.11594
 28 Cu   -0.00817   -0.00965    0.91884
 29 Cu   -0.18719    0.13890    0.44046
 30 Cu    0.18777   -0.13969   -0.44333
 31 Cu    0.02963    0.11936   -0.44647
 32 Cu   -0.01053   -0.00023   -0.17658
 33 Cu    0.03218    0.00355   -0.15523
 34 Cu    0.03411    0.01791    0.03665
 35 Cu   -0.00228   -0.01352    0.04330
 36 Cu   -0.01323   -0.01139   -0.05900
 37 Cu    0.02203    0.02922   -0.05810
 38 Cu    0.04094    0.00632    0.16059
 39 Cu    0.00617   -0.00615    0.06993
 40 Cu    0.00839    0.11808    0.45094
 41 Cu   -0.01651    0.14904    0.97976
 42 Cu   -0.18861    0.13636   -0.41160
 43 Cu    0.01957    0.20997   -0.93361
 44 Cu   -0.03220    0.06112   -0.08765
 45 Cu   -0.02793   -0.01345    0.03574
 46 Cu    0.00013    0.01910    0.01908
 47 Cu   -0.00843    0.00871   -0.03293
 48 Cu   -0.01838   -0.00505    0.16531
 49 Cu   -0.01022    0.01260    0.08093
 50 Cu    0.03141    0.17726    0.92577
 51 Cu   -0.01367    0.11151   -0.98044
 52 Cu   -0.00076    0.01930    0.08712
 53 Cu    0.00589    0.00540    0.16295
 54 Cl    0.29098   -0.35675   -1.82572
 55 Cl   -0.29068    0.35676    1.82389
 56 Cl   -0.30154    0.34907   -1.81706
 57 Cl    0.30126   -0.34905    1.81529
 58 Cl    0.01990    0.03457   -1.84094
 59 Cl   -0.02089   -0.03402    1.83886
 60 Cl    0.02762    0.02268    1.83269
 61 Cl   -0.02652   -0.02326   -1.83472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.889358    1.852651    9.919885    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573042    0.533256   11.824155    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191035    0.525156   11.852049    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878746    1.839732   13.698801    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571790    0.534152   15.554997    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197305    0.523432   15.535759    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893243    1.836627   17.401047    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.583273    0.546121   19.331307    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.206289    0.516300   19.317161    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558619    3.140945   11.819863    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567303    3.139343   15.545359    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.586739    3.144948   19.292940    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.127250    1.817420    9.883797    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807503    0.513643   11.822420    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116273    1.824854   13.698361    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807969    0.519108   15.547283    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.099468    1.834557   17.430207    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.821963    0.512404   19.370823    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.509341    1.829320    9.939355    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.495515    4.452278    9.937729    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194704    3.148091   11.853756    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.824576    3.128166   11.836013    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506404    1.832524   13.705981    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497640    4.454209   13.697680    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193578    3.139949   15.552019    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814736    3.144461   15.535971    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518599    1.816249   17.416142    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496486    4.446108   17.396073    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195786    3.141789   19.312190    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.801146    3.142773   19.292041    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.890049    4.451240    9.957333    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.869429    7.081595    9.879170    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.591763    5.759504   11.819625    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.172709    5.777625   11.833389    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876527    4.449765   13.713642    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883384    7.074881   13.702179    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574909    5.769408   15.551245    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184855    5.761682   15.543634    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.866680    4.466099   17.413680    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.883817    7.080461   17.427685    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.563892    5.776918   19.366368    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.181851    5.764752   19.311146    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.104631    4.449172    9.956640    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.108019    7.048018    9.918772    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.798114    5.757383   11.848818    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.124027    4.454725   13.704178    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119371    7.060003   13.694626    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812565    5.754360   15.550820    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132820    4.453227   17.429964    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.118082    7.060880   17.425857    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.801882    5.741202   19.330161    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.485106    7.077783    9.933316    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493904    7.070648   13.713696    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500235    7.068983   17.397701    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.495772    4.363146   21.288336    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.195521    3.230904    7.961674    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.909017    1.917469   21.286566    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.782565    5.676235    7.963510    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.261369    7.052733   21.357498    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.430151    0.540803    7.893060    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.928226    0.526181    7.885830    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.763143    7.068012   21.364657    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:17:51 -4480.961036  -0.75
iter:   2 05:18:49 -4403.361208  -0.46  -1.04
iter:   3 05:19:41 -4383.715347  -1.63  -1.61
iter:   4 05:20:34 -4383.049534  -2.98  -2.03
iter:   5 05:21:32 -4382.744320  -1.91  -2.09
iter:   6 05:22:28 -4382.236005  -2.74  -2.29
iter:   7 05:23:19 -4381.969401  -2.80  -2.43
iter:   8 05:24:14 -4381.908584  -3.54  -2.58
iter:   9 05:25:21 -4381.907780c -3.76  -2.85
iter:  10 05:26:34 -4381.918925c -3.51  -2.97
iter:  11 05:27:32 -4381.914579c -4.15  -3.06
iter:  12 05:28:36 -4381.909337c -5.01  -3.25
iter:  13 05:29:29 -4381.903336c -5.16  -3.40
iter:  14 05:30:32 -4381.897119c -4.20  -3.48
iter:  15 05:31:29 -4381.897733c -5.23  -3.62
iter:  16 05:32:26 -4381.896820c -5.67  -3.70
iter:  17 05:33:18 -4381.896635c -5.99  -3.86
iter:  18 05:34:14 -4381.896625c -6.54  -3.88
iter:  19 05:35:18 -4381.896945c -5.80  -3.93
iter:  20 05:36:35 -4381.896612c -6.11  -4.10c
iter:  21 05:37:32 -4381.896593c -7.31  -4.52c
iter:  22 05:38:29 -4381.896570c -7.20  -4.56c
iter:  23 05:39:24 -4381.896576c -8.17c -4.67c

Converged after 23 iterations.

Dipole moment: (-15.317205, -38.049196, -0.000356) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +422.295587
Potential:     -467.393292
External:        +0.000000
XC:            -4335.517586
Entropy (-ST):   -0.602006
Local:           -0.980281
--------------------------
Free energy:   -4382.197579
Extrapolated:  -4381.896576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -1.18722    1.92776
  0   324     -1.02227    1.67359
  0   325     -0.97193    1.51211
  0   326     -0.79416    0.68754

  1   323     -1.08888    1.81787
  1   324     -1.04847    1.73900
  1   325     -0.92952    1.33951
  1   326     -0.86690    1.04045


Fermi level: -0.85881

No gap

Forces in eV/Ang:
  0 Cu   -0.05942   -0.09828   -0.43948
  1 Cu    0.06362   -0.01346   -0.14366
  2 Cu   -0.00791   -0.00196   -0.25774
  3 Cu    0.00354    0.00583   -0.05230
  4 Cu   -0.00016    0.00274    0.06355
  5 Cu    0.00162   -0.00979    0.01645
  6 Cu    0.06108   -0.09211    0.21491
  7 Cu   -0.05174   -0.10986    0.43940
  8 Cu    0.04055   -0.04457    0.45494
  9 Cu    0.01315   -0.00853   -0.25502
 10 Cu    0.01151    0.00566    0.05789
 11 Cu    0.01834   -0.02949    0.17282
 12 Cu   -0.00099    0.06469   -0.14146
 13 Cu   -0.05679    0.01122   -0.13960
 14 Cu    0.00663    0.01299   -0.03557
 15 Cu    0.00074    0.00920    0.05005
 16 Cu    0.00945   -0.01066    0.26640
 17 Cu   -0.01696    0.06669    0.13873
 18 Cu    0.04006   -0.05937   -0.44996
 19 Cu    0.00661    0.00224   -0.41802
 20 Cu    0.05894   -0.08446   -0.23633
 21 Cu   -0.07067   -0.01567   -0.24432
 22 Cu   -0.00951   -0.01023   -0.03247
 23 Cu   -0.00309   -0.00423   -0.05541
 24 Cu    0.00316    0.00437    0.05502
 25 Cu   -0.01472   -0.00411    0.06003
 26 Cu   -0.06862   -0.00967    0.24656
 27 Cu   -0.05903    0.08456    0.23548
 28 Cu   -0.00673   -0.00203    0.41622
 29 Cu   -0.01635    0.02399    0.20068
 30 Cu    0.01675   -0.02414   -0.19795
 31 Cu    0.01654   -0.06573   -0.13742
 32 Cu   -0.00894    0.01074   -0.26644
 33 Cu    0.06808    0.01034   -0.24523
 34 Cu    0.01478    0.00380   -0.05968
 35 Cu   -0.00122   -0.00850   -0.04937
 36 Cu   -0.00630   -0.01326    0.03596
 37 Cu    0.00934    0.01049    0.03241
 38 Cu    0.07112    0.01557    0.24530
 39 Cu    0.05646   -0.01099    0.13964
 40 Cu    0.00116   -0.06567    0.14244
 41 Cu   -0.04019    0.05982    0.44797
 42 Cu   -0.01890    0.03024   -0.17062
 43 Cu    0.05190    0.11006   -0.44169
 44 Cu   -0.06115    0.09264   -0.21556
 45 Cu   -0.01191   -0.00501   -0.05740
 46 Cu    0.00046   -0.00281   -0.06344
 47 Cu   -0.00390   -0.00531    0.05218
 48 Cu   -0.01397    0.00902    0.25513
 49 Cu   -0.06339    0.01368    0.14402
 50 Cu    0.05894    0.09903    0.43698
 51 Cu   -0.04075    0.04448   -0.45752
 52 Cu   -0.00165    0.00997   -0.01604
 53 Cu    0.00772    0.00216    0.25839
 54 Cl    0.26044   -0.31801   -1.24543
 55 Cl   -0.26023    0.31800    1.24489
 56 Cl   -0.27597    0.31153   -1.23203
 57 Cl    0.27576   -0.31155    1.23146
 58 Cl    0.05504    0.00564   -1.29778
 59 Cl   -0.05521   -0.00540    1.29712
 60 Cl    0.06135   -0.00483    1.29883
 61 Cl   -0.06102    0.00452   -1.29948

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.885879    1.833873    9.821197    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574138    0.531910   11.815486    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190391    0.524594   11.834967    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879596    1.838867   13.702257    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571812    0.532100   15.552904    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197390    0.521412   15.526505    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.896630    1.830159   17.410241    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.581308    0.523820   19.430104    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.207635    0.504494   19.421151    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560407    3.141517   11.802361    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570197    3.140882   15.541604    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.606679    3.130603   19.336326    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.126379    1.804664    9.835691    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806835    0.514373   11.814943    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117746    1.825969   13.704628    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808152    0.520677   15.542700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.100719    1.834580   17.449013    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.818755    0.499949   19.417922    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.511147    1.813508    9.835197    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496395    4.453311    9.839962    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.197673    3.142913   11.841300    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.820352    3.127447   11.819076    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504023    1.829432   13.712135    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497000    4.454091   13.701136    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194232    3.140085   15.548489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811146    3.142483   15.532084    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.515055    1.815964   17.432798    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.493526    4.451311   17.408388    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.194918    3.140763   19.409790    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.781263    3.157527   19.338827    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.909994    4.436402    9.910243    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.872576    7.094273    9.831746    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.590645    5.759480   11.800869    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.176127    5.778002   11.816901    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880150    4.451668   13.717536    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883142    7.073444   13.706777    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573504    5.768199   15.544977    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187194    5.764786   15.537463    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871028    4.466770   17.430737    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884471    7.079807   17.435112    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564783    5.789460   19.414267    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.180097    5.780583   19.415216    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.084597    4.463656    9.912919    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.110098    7.070320    9.819603    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.794694    5.763875   11.839507    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121059    4.453297   13.707974    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119385    7.062031   13.696652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811669    5.755286   15.547323    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130867    4.452691   17.447523    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116997    7.062218   17.434454    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.805218    5.760030   19.428497    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.483655    7.089627    9.829172    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493823    7.072699   13.722950    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500861    7.069557   17.415010    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.526681    4.325251   21.094406    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.164645    3.268799    8.155410    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.876987    1.954547   21.093557    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.814565    5.639159    8.156331    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.263482    7.056405   21.161951    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.427931    0.537190    8.088384    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.931159    0.528589    8.080499    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.760327    7.065542   21.169772    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:40:50 -4465.759122  -0.70
iter:   2 05:41:47 -4393.130093  -0.66  -1.13
iter:   3 05:42:45 -4384.033300  -1.95  -1.80
iter:   4 05:43:47 -4383.632128  -2.78  -2.09
iter:   5 05:44:41 -4383.355704  -2.29  -2.17
iter:   6 05:45:45 -4383.232230  -2.95  -2.46
iter:   7 05:46:54 -4383.134497c -3.62  -2.60
iter:   8 05:47:51 -4383.091949c -3.20  -2.69
iter:   9 05:48:52 -4383.091079c -4.13  -2.87
iter:  10 05:49:48 -4383.084997c -3.60  -2.98
iter:  11 05:50:44 -4383.080231c -4.43  -3.13
iter:  12 05:51:41 -4383.076200c -4.81  -3.36
iter:  13 05:52:39 -4383.075606c -4.80  -3.44
iter:  14 05:53:30 -4383.075233c -5.32  -3.55
iter:  15 05:54:30 -4383.074874c -6.15  -3.70
iter:  16 05:55:27 -4383.074600c -5.31  -3.82
iter:  17 05:56:33 -4383.074747c -5.88  -4.01c
iter:  18 05:57:28 -4383.074702c -6.86  -4.14c
iter:  19 05:58:24 -4383.074602c -5.75  -4.18c
iter:  20 05:59:27 -4383.074607c -6.79  -4.38c
iter:  21 06:00:51 -4383.074546c -6.81  -4.44c
iter:  22 06:01:56 -4383.074532c -7.38  -4.54c
iter:  23 06:03:01 -4383.074528c -7.65c -4.67c

Converged after 23 iterations.

Dipole moment: (-15.389424, -38.101708, -0.000622) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +455.771536
Potential:     -494.109348
External:        +0.000000
XC:            -4343.403768
Entropy (-ST):   -0.584257
Local:           -1.040820
--------------------------
Free energy:   -4383.366656
Extrapolated:  -4383.074528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.57761    1.92322
  0   324     -0.43893    1.72448
  0   325     -0.37700    1.54226
  0   326     -0.18548    0.66340

  1   323     -0.48862    1.82282
  1   324     -0.44514    1.73891
  1   325     -0.31051    1.26820
  1   326     -0.27721    1.10798


Fermi level: -0.25553

No gap

Forces in eV/Ang:
  0 Cu   -0.02609    0.10194    0.43869
  1 Cu    0.09487   -0.01131   -0.16192
  2 Cu   -0.00838    0.00144   -0.31431
  3 Cu   -0.00252    0.02128   -0.13897
  4 Cu   -0.00165    0.02648    0.14949
  5 Cu    0.00332    0.00041    0.12538
  6 Cu    0.08121   -0.11145    0.27564
  7 Cu   -0.02198    0.12705   -0.44245
  8 Cu   -0.00871    0.17018   -0.43347
  9 Cu   -0.00302   -0.01274   -0.32292
 10 Cu   -0.00414   -0.00494    0.14640
 11 Cu   -0.27900    0.19363   -0.23734
 12 Cu    0.00150    0.36802    0.31776
 13 Cu   -0.08656    0.01289   -0.16627
 14 Cu   -0.00027    0.01420   -0.12743
 15 Cu    0.00015    0.00121    0.14237
 16 Cu   -0.00466   -0.01146    0.33086
 17 Cu   -0.00428    0.36765   -0.31749
 18 Cu   -0.02649    0.20142    0.46883
 19 Cu    0.00105   -0.00973    0.41945
 20 Cu    0.08057   -0.10928   -0.28974
 21 Cu   -0.08119   -0.02043   -0.29771
 22 Cu    0.00498    0.01063   -0.12507
 23 Cu    0.00052   -0.00777   -0.14501
 24 Cu   -0.00050    0.00787    0.14511
 25 Cu    0.00492    0.01392    0.15288
 26 Cu   -0.08385   -0.01370    0.30335
 27 Cu   -0.08067    0.10926    0.28941
 28 Cu   -0.00149    0.01001   -0.42091
 29 Cu    0.28946   -0.21594   -0.22555
 30 Cu   -0.28951    0.21669    0.22628
 31 Cu    0.00420   -0.36846    0.31616
 32 Cu    0.00430    0.01177   -0.33261
 33 Cu    0.08406    0.01414   -0.30334
 34 Cu   -0.00514   -0.01374   -0.15248
 35 Cu   -0.00052   -0.00114   -0.14151
 36 Cu    0.00023   -0.01375    0.12800
 37 Cu   -0.00491   -0.01032    0.12545
 38 Cu    0.08081    0.02066    0.29809
 39 Cu    0.08614   -0.01302    0.16611
 40 Cu   -0.00151   -0.36750   -0.31940
 41 Cu    0.02627   -0.20129   -0.47089
 42 Cu    0.27991   -0.19426    0.23764
 43 Cu    0.02070   -0.12739    0.44506
 44 Cu   -0.08117    0.11214   -0.27618
 45 Cu    0.00406    0.00511   -0.14588
 46 Cu    0.00185   -0.02636   -0.14890
 47 Cu    0.00226   -0.02086    0.13927
 48 Cu    0.00307    0.01318    0.32144
 49 Cu   -0.09463    0.01175    0.16211
 50 Cu    0.02688   -0.10021   -0.43664
 51 Cu    0.00926   -0.17077    0.43278
 52 Cu   -0.00340   -0.00027   -0.12425
 53 Cu    0.00822   -0.00115    0.31361
 54 Cl    0.21102   -0.18596   -0.03531
 55 Cl   -0.21045    0.18560    0.03399
 56 Cl   -0.24598    0.18610   -0.02372
 57 Cl    0.24533   -0.18563    0.02207
 58 Cl   -0.16053   -0.01306    0.08983
 59 Cl    0.16097    0.01484   -0.09233
 60 Cl   -0.13718   -0.03031   -0.05330
 61 Cl    0.13656    0.02911    0.05010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.883599    1.843081    9.860985    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582535    0.530920   11.801217    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189654    0.524727   11.807270    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879365    1.840761   13.689910    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571665    0.534466   15.566171    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197684    0.521467   15.537702    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.903795    1.820343   17.434583    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.579379    0.535285   19.389982    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.206851    0.519685   19.381777    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560122    3.140383   11.773905    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569804    3.140429   15.554613    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.581770    3.147895   19.314891    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.126521    1.837395    9.864295    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799170    0.515509   11.800277    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117709    1.827217   13.693278    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808164    0.520770   15.555359    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.100295    1.833565   17.478159    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.818406    0.532645   19.389352    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.508783    1.831504    9.877707    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496480    4.452439    9.878037    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.204786    3.133276   11.815739    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813196    3.125643   11.792850    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504486    1.830402   13.700995    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497052    4.453404   13.688254    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194182    3.140781   15.561381    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811615    3.143735   15.545668    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507657    1.814753   17.459527    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486405    4.460946   17.433922    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.194794    3.141659   19.371588    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.807098    3.138255   19.318406    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.884154    4.455742    9.930731    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.872919    7.061503    9.860202    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.591036    5.760523   11.771567    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.183545    5.779251   11.790172    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879661    4.450433   13.703987    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883099    7.073356   13.694195    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573538    5.766991   15.556378    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186737    5.763843   15.548638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.878149    4.468594   17.456996    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.892099    7.078659   17.449764    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564640    5.756777   19.385519    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.182442    5.762599   19.372524    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.109587    4.446308    9.934383    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.111913    7.058825    9.859960    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.787532    5.773752   11.815118    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121446    4.453763   13.695011    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119549    7.059676   13.683438    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811877    5.753429   15.559697    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131157    4.453864   17.475846    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108621    7.063247   17.448741    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807569    5.750975   19.388894    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.484489    7.074385    9.868487    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493523    7.072656   13.711853    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501584    7.069450   17.442642    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.545095    4.309121   21.093070    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.146281    3.284896    8.156631    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.855484    1.970697   21.093239    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.836011    5.623052    8.156504    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.249236    7.055213   21.171719    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.442217    0.538538    8.078396    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.918976    0.525881    8.073977    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.772454    7.068144   21.176013    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:04:38 -4387.132648  -1.50
iter:   2 06:05:46 -4384.127514  -2.42  -1.98
iter:   3 06:06:49 -4383.747885  -2.89  -2.24
iter:   4 06:07:46 -4383.563883  -2.42  -2.36
iter:   5 06:08:36 -4383.528317c -3.80  -2.73
iter:   6 06:09:33 -4383.477655c -3.20  -2.78
iter:   7 06:10:31 -4383.499758c -3.86  -3.06
iter:   8 06:11:25 -4383.458377c -3.57  -3.20
iter:   9 06:13:02 -4383.458716c -4.84  -3.36
iter:  10 06:14:13 -4383.457603c -5.60  -3.44
iter:  11 06:15:08 -4383.457755c -5.40  -3.49
iter:  12 06:16:03 -4383.457507c -5.17  -3.53
iter:  13 06:17:01 -4383.456866c -5.25  -3.78
iter:  14 06:18:01 -4383.456946c -5.91  -3.89
iter:  15 06:19:18 -4383.456558c -5.62  -3.94
iter:  16 06:20:09 -4383.456561c -6.93  -4.20c
iter:  17 06:21:04 -4383.456565c -6.96  -4.26c
iter:  18 06:22:00 -4383.456533c -6.59  -4.30c
iter:  19 06:22:58 -4383.456522c -7.02  -4.61c
iter:  20 06:24:09 -4383.456523c -8.22c -4.68c

Converged after 20 iterations.

Dipole moment: (-14.764211, -38.036991, -0.000043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +449.657818
Potential:     -489.429902
External:        +0.000000
XC:            -4342.403671
Entropy (-ST):   -0.583900
Local:           -0.988818
--------------------------
Free energy:   -4383.748473
Extrapolated:  -4383.456523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.69158    1.93052
  0   324     -0.54497    1.73022
  0   325     -0.48156    1.54562
  0   326     -0.27669    0.60964

  1   323     -0.60063    1.83593
  1   324     -0.55161    1.74534
  1   325     -0.42263    1.30724
  1   326     -0.38577    1.13241


Fermi level: -0.35913

No gap

Forces in eV/Ang:
  0 Cu   -0.04216    0.01036    0.15332
  1 Cu    0.02780   -0.00350   -0.07459
  2 Cu   -0.00396    0.00022   -0.15025
  3 Cu    0.00419    0.02088   -0.08222
  4 Cu    0.00386    0.02138    0.08874
  5 Cu   -0.00088   -0.00162    0.05252
  6 Cu    0.02790   -0.04880    0.12570
  7 Cu   -0.04526    0.01010   -0.14794
  8 Cu    0.02058    0.03217   -0.13317
  9 Cu    0.00148   -0.01592   -0.10787
 10 Cu    0.00239   -0.00056    0.10705
 11 Cu   -0.11247    0.07087   -0.05793
 12 Cu   -0.01637    0.11160    0.13541
 13 Cu   -0.02491    0.00423   -0.07967
 14 Cu   -0.00176    0.01588   -0.07918
 15 Cu   -0.00055    0.00689    0.08966
 16 Cu   -0.00007   -0.01668    0.10981
 17 Cu   -0.01290    0.10759   -0.13153
 18 Cu    0.02197    0.02680    0.13952
 19 Cu    0.00322   -0.00105    0.17608
 20 Cu    0.02188   -0.04652   -0.13343
 21 Cu   -0.02768    0.01100   -0.11441
 22 Cu   -0.00034    0.00285   -0.05356
 23 Cu    0.00098   -0.00478   -0.09448
 24 Cu   -0.00102    0.00501    0.09473
 25 Cu   -0.00114    0.00885    0.11064
 26 Cu   -0.03207    0.01339    0.11703
 27 Cu   -0.02179    0.04679    0.13416
 28 Cu   -0.00330    0.00134   -0.17424
 29 Cu    0.11741   -0.07898   -0.04489
 30 Cu   -0.11765    0.07996    0.04429
 31 Cu    0.01255   -0.10756    0.13308
 32 Cu    0.00006    0.01681   -0.11149
 33 Cu    0.03191   -0.01302   -0.11808
 34 Cu    0.00089   -0.00859   -0.11115
 35 Cu    0.00030   -0.00672   -0.08934
 36 Cu    0.00172   -0.01555    0.07941
 37 Cu    0.00024   -0.00270    0.05339
 38 Cu    0.02747   -0.01072    0.11330
 39 Cu    0.02485   -0.00417    0.07854
 40 Cu    0.01645   -0.11118   -0.13355
 41 Cu   -0.02211   -0.02665   -0.13922
 42 Cu    0.11235   -0.07103    0.05737
 43 Cu    0.04484   -0.00957    0.14767
 44 Cu   -0.02786    0.04887   -0.12516
 45 Cu   -0.00238    0.00082   -0.10706
 46 Cu   -0.00385   -0.02118   -0.08795
 47 Cu   -0.00432   -0.02055    0.08261
 48 Cu   -0.00166    0.01633    0.10615
 49 Cu   -0.02785    0.00379    0.07377
 50 Cu    0.04214   -0.01010   -0.15364
 51 Cu   -0.02080   -0.03158    0.13274
 52 Cu    0.00088    0.00187   -0.05267
 53 Cu    0.00379    0.00001    0.15036
 54 Cl    0.19396   -0.18319   -0.19461
 55 Cl   -0.19390    0.18302    0.19436
 56 Cl   -0.22079    0.18500   -0.18812
 57 Cl    0.22071   -0.18477    0.18778
 58 Cl   -0.02525   -0.04229   -0.25855
 59 Cl    0.02521    0.04298    0.25820
 60 Cl   -0.01527   -0.04901    0.25499
 61 Cl    0.01543    0.04848   -0.25528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.874776    1.847097    9.892754    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592384    0.529508   11.778861    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.188448    0.524744   11.762948    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880049    1.845143   13.669651    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572203    0.539010   15.588290    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197738    0.520882   15.551432    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.913308    1.805280   17.471481    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.570540    0.540026   19.358896    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.209927    0.532138   19.354454    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560503    3.137217   11.735881    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570460    3.140333   15.579232    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.551814    3.167437   19.300027    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.123812    1.873296    9.895242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.790314    0.517019   11.777068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117662    1.830746   13.674622    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808114    0.522217   15.576811    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.100245    1.830252   17.517152    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.815541    0.567931   19.358873    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.511193    1.844108    9.907955    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497208    4.451917    9.912587    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.213221    3.118920   11.776265    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803576    3.126181   11.755243    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504295    1.830913   13.686583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497128    4.452188   13.665688    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194102    3.142042   15.583981    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811084    3.145584   15.571199    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.497299    1.816118   17.497815    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.477980    4.475349   17.473471    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.194031    3.142246   19.337226    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.838431    3.116256   19.306872    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.852790    4.477926    9.942156    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.875714    7.026216    9.890802    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.591089    5.763874   11.732216    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193866    5.777985   11.751742    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880145    4.448623   13.678398    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883078    7.071963   13.672845    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573587    5.763524   15.575103    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186908    5.763377   15.563040    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887736    4.468107   17.494465    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900920    7.077164   17.472773    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.567366    5.720935   19.354747    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.180006    5.750029   19.342197    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.139557    4.426729    9.949115    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120635    7.054152    9.891082    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.778021    5.788869   11.778258    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120775    4.453930   13.670425    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119031    7.055168   13.661469    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811151    5.749132   15.580027    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130722    4.457125   17.513521    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098777    7.064729   17.470962    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816408    5.747105   19.357125    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.481389    7.062002    9.895677    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493466    7.073294   13.698161    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.502751    7.069487   17.486981    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.593204    4.262921   21.026513    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.098217    3.331050    8.223042    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.800944    2.017059   21.028519    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.890496    5.576755    8.221047    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.236766    7.048304   21.101391    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.454688    0.545666    8.148492    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.909532    0.516731    8.145571    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.781912    7.077134   21.104159    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:25:41 -4405.749962  -0.98
iter:   2 06:26:36 -4384.487206  -1.50  -1.56
iter:   3 06:27:29 -4384.040960  -2.96  -2.30
iter:   4 06:28:26 -4383.790894  -2.34  -2.35
iter:   5 06:29:23 -4383.731888c -3.70  -2.69
iter:   6 06:30:14 -4383.678463c -4.19  -2.84
iter:   7 06:31:21 -4383.655605c -4.25  -2.92
iter:   8 06:32:20 -4383.676965c -3.31  -3.01
iter:   9 06:33:16 -4383.662721c -4.77  -3.20
iter:  10 06:34:11 -4383.645531c -4.27  -3.40
iter:  11 06:35:03 -4383.642729c -5.11  -3.52
iter:  12 06:35:58 -4383.640109c -4.86  -3.70
iter:  13 06:36:56 -4383.640040c -5.58  -3.90
iter:  14 06:37:47 -4383.640303c -5.79  -3.97
iter:  15 06:38:47 -4383.639992c -5.47  -4.00c
iter:  16 06:39:44 -4383.640043c -6.39  -4.18c
iter:  17 06:40:50 -4383.639982c -6.74  -4.27c
iter:  18 06:41:45 -4383.639917c -6.74  -4.41c
iter:  19 06:42:38 -4383.639907c -6.92  -4.59c
iter:  20 06:43:38 -4383.639923c -7.23  -4.66c
iter:  21 06:44:36 -4383.639913c -7.85c -4.78c

Converged after 21 iterations.

Dipole moment: (-14.568435, -37.903727, 0.000854) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +461.087801
Potential:     -498.589141
External:        +0.000000
XC:            -4344.908288
Entropy (-ST):   -0.580125
Local:           -0.940222
--------------------------
Free energy:   -4383.929975
Extrapolated:  -4383.639913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.64098    1.93833
  0   324     -0.49850    1.76640
  0   325     -0.41500    1.53278
  0   326     -0.19737    0.54254

  1   323     -0.55031    1.85395
  1   324     -0.48686    1.74129
  1   325     -0.35977    1.30758
  1   326     -0.32577    1.14682


Fermi level: -0.29619

No gap

Forces in eV/Ang:
  0 Cu    0.00234    0.01741    0.05613
  1 Cu   -0.05168    0.00090    0.08959
  2 Cu    0.00295   -0.00046    0.10494
  3 Cu    0.00837    0.01031    0.00131
  4 Cu    0.00770    0.00712   -0.00195
  5 Cu   -0.00355   -0.00502   -0.02415
  6 Cu   -0.04321    0.02522   -0.10098
  7 Cu   -0.00194    0.01138   -0.05025
  8 Cu   -0.02115   -0.00746   -0.02547
  9 Cu    0.01231   -0.00015    0.19384
 10 Cu    0.00619    0.00202    0.01666
 11 Cu    0.02512   -0.02469    0.04158
 12 Cu   -0.03290   -0.10663    0.00729
 13 Cu    0.04716    0.00014    0.08602
 14 Cu   -0.00660    0.00681    0.00388
 15 Cu   -0.00086   -0.00074    0.00104
 16 Cu    0.01083   -0.00353   -0.19754
 17 Cu   -0.02615   -0.11659   -0.00203
 18 Cu   -0.01152   -0.02652    0.01277
 19 Cu    0.00375    0.00332    0.05996
 20 Cu   -0.04980    0.02615    0.10268
 21 Cu    0.03908    0.04413    0.15682
 22 Cu    0.00023   -0.00315    0.02664
 23 Cu    0.00273   -0.00387   -0.01120
 24 Cu   -0.00290    0.00428    0.01126
 25 Cu   -0.00272    0.00718    0.01992
 26 Cu    0.03786    0.04147   -0.15229
 27 Cu    0.04951   -0.02572   -0.10440
 28 Cu   -0.00370   -0.00299   -0.06094
 29 Cu   -0.02198    0.02694    0.04601
 30 Cu    0.02243   -0.02688   -0.04614
 31 Cu    0.02602    0.11706    0.00235
 32 Cu   -0.01117    0.00345    0.19960
 33 Cu   -0.03810   -0.04140    0.15280
 34 Cu    0.00237   -0.00666   -0.02040
 35 Cu    0.00084    0.00101   -0.00156
 36 Cu    0.00648   -0.00655   -0.00450
 37 Cu   -0.00027    0.00320   -0.02785
 38 Cu   -0.03911   -0.04359   -0.15684
 39 Cu   -0.04709    0.00001   -0.08757
 40 Cu    0.03271    0.10629   -0.00786
 41 Cu    0.01130    0.02670   -0.01396
 42 Cu   -0.02527    0.02453   -0.04094
 43 Cu    0.00160   -0.01090    0.05119
 44 Cu    0.04354   -0.02561    0.09946
 45 Cu   -0.00598   -0.00181   -0.01693
 46 Cu   -0.00770   -0.00684    0.00154
 47 Cu   -0.00855   -0.01016   -0.00145
 48 Cu   -0.01211    0.00069   -0.19184
 49 Cu    0.05161   -0.00072   -0.09125
 50 Cu   -0.00231   -0.01766   -0.05528
 51 Cu    0.02090    0.00816    0.02566
 52 Cu    0.00334    0.00537    0.02241
 53 Cu   -0.00307    0.00049   -0.10600
 54 Cl    0.12889   -0.10798    0.06566
 55 Cl   -0.12897    0.10793   -0.06321
 56 Cl   -0.15423    0.11628    0.05980
 57 Cl    0.15420   -0.11603   -0.05755
 58 Cl   -0.00270   -0.07489   -0.04385
 59 Cl    0.00252    0.07526    0.04663
 60 Cl    0.00591   -0.07338    0.02947
 61 Cl   -0.00570    0.07327   -0.02669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.874774    1.849191    9.900981    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.588113    0.529573   11.786246    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.188684    0.524717   11.771167    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880791    1.846216   13.669030    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572900    0.539833   15.588884    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197424    0.520465   15.549955    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.909723    1.807166   17.463549    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.570125    0.541691   19.351208    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.208129    0.532150   19.348959    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.561562    3.137088   11.752170    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570963    3.140473   15.581590    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.552609    3.166215   19.302235    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.120837    1.865329    9.897981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794209    0.517064   11.784083    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117044    1.831438   13.674216    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808031    0.522164   15.577704    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.101172    1.829831   17.500539    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.813211    0.559058   19.356636    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.510213    1.842532    9.912425    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497542    4.452170    9.921223    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209027    3.120881   11.784337    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.806813    3.130114   11.768261    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504362    1.830721   13.688329    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497386    4.451810   13.663886    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193829    3.142458   15.585791    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810908    3.146323   15.573877    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500388    1.819833   17.485226    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.482147    4.473427   17.465252    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193699    3.142025   19.328514    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837957    3.117587   19.309503    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.853300    4.476608    9.939517    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878032    7.035126    9.893079    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.590129    5.764288   11.748999    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190758    5.774278   11.764368    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880288    4.447932   13.675676    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883157    7.072040   13.671909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574193    5.762859   15.575455    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186837    5.763573   15.561187    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884494    4.464224   17.481438    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897031    7.077131   17.465616    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.570324    5.728878   19.351968    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.180964    5.751622   19.337621    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.138751    4.427932    9.946967    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.121013    7.052532    9.898863    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.781637    5.786950   11.786059    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120292    4.453808   13.668044    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118333    7.054371   13.660845    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810392    5.748074   15.580639    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129682    4.457305   17.497396    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.103042    7.064682   17.463427    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816415    5.744993   19.348981    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.483167    7.062053    9.901187    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493761    7.073742   13.699486    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.502503    7.069519   17.478663    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.605455    4.252738   21.034546    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.085960    3.341227    8.215225    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.786271    2.027998   21.036073    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.905165    5.565839    8.213690    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.236076    7.041380   21.099661    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.455365    0.552629    8.150466    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.909682    0.509896    8.146091    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.781778    7.083956   21.103880    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:46:02 -4384.697657  -2.38
iter:   2 06:46:59 -4383.720869  -2.93  -2.26
iter:   3 06:47:49 -4383.697740  -3.68  -2.84
iter:   4 06:48:56 -4383.694250c -4.74  -3.07
iter:   5 06:49:54 -4383.687861c -4.26  -3.12
iter:   6 06:51:10 -4383.686089c -5.17  -3.51
iter:   7 06:52:18 -4383.686194c -5.13  -3.57
iter:   8 06:53:15 -4383.686282c -6.05  -3.76
iter:   9 06:54:05 -4383.685657c -5.35  -3.89
iter:  10 06:55:14 -4383.685741c -6.46  -4.07c
iter:  11 06:56:18 -4383.685622c -6.54  -4.07c
iter:  12 06:57:16 -4383.685617c -6.83  -4.19c
iter:  13 06:58:11 -4383.685557c -6.98  -4.27c
iter:  14 06:59:04 -4383.685552c -7.42c -4.62c

Converged after 14 iterations.

Dipole moment: (-14.777621, -37.916854, -0.000409) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +460.067036
Potential:     -497.780887
External:        +0.000000
XC:            -4344.735539
Entropy (-ST):   -0.581724
Local:           -0.945300
--------------------------
Free energy:   -4383.976414
Extrapolated:  -4383.685552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.65284    1.93813
  0   324     -0.51055    1.76607
  0   325     -0.42630    1.52955
  0   326     -0.21445    0.56201

  1   323     -0.55972    1.85014
  1   324     -0.49459    1.73103
  1   325     -0.36664    1.28326
  1   326     -0.33466    1.13059


Fermi level: -0.30840

No gap

Forces in eV/Ang:
  0 Cu   -0.00880    0.00639    0.03364
  1 Cu   -0.02368   -0.00346    0.06917
  2 Cu    0.00161    0.00022    0.07947
  3 Cu    0.00574   -0.00095    0.03353
  4 Cu    0.00589   -0.00216   -0.03243
  5 Cu   -0.00170   -0.00412   -0.03054
  6 Cu   -0.01783    0.01203   -0.06664
  7 Cu   -0.00850    0.00620   -0.03430
  8 Cu   -0.02108   -0.00290   -0.03247
  9 Cu   -0.00610    0.01015    0.09232
 10 Cu    0.00506    0.00032   -0.03368
 11 Cu    0.00714    0.00227    0.00236
 12 Cu   -0.01792   -0.05511    0.02754
 13 Cu    0.02096    0.00529    0.06778
 14 Cu   -0.00474    0.00211    0.04276
 15 Cu   -0.00163   -0.00469   -0.03465
 16 Cu   -0.00762    0.00833   -0.09315
 17 Cu   -0.01832   -0.06163   -0.02396
 18 Cu   -0.01829   -0.00849    0.02758
 19 Cu    0.00097   -0.00032    0.02991
 20 Cu   -0.01834    0.01132    0.06606
 21 Cu    0.02093    0.01809    0.08849
 22 Cu    0.00017   -0.00191    0.03826
 23 Cu    0.00115   -0.00333    0.02630
 24 Cu   -0.00127    0.00361   -0.02425
 25 Cu   -0.00302    0.00573   -0.02912
 26 Cu    0.02446    0.01694   -0.08567
 27 Cu    0.01853   -0.01127   -0.06572
 28 Cu   -0.00088    0.00072   -0.03196
 29 Cu   -0.00718   -0.00255    0.00647
 30 Cu    0.00743    0.00256   -0.00603
 31 Cu    0.01803    0.06193    0.02442
 32 Cu    0.00751   -0.00821    0.09380
 33 Cu   -0.02442   -0.01675    0.08565
 34 Cu    0.00303   -0.00553    0.03133
 35 Cu    0.00157    0.00522    0.03662
 36 Cu    0.00463   -0.00202   -0.04087
 37 Cu   -0.00014    0.00210   -0.03686
 38 Cu   -0.02121   -0.01791   -0.08878
 39 Cu   -0.02104   -0.00512   -0.06721
 40 Cu    0.01787    0.05514   -0.02793
 41 Cu    0.01815    0.00879   -0.02899
 42 Cu   -0.00722   -0.00211   -0.00166
 43 Cu    0.00846   -0.00605    0.03412
 44 Cu    0.01764   -0.01200    0.06706
 45 Cu   -0.00524   -0.00004    0.03608
 46 Cu   -0.00596    0.00235    0.03417
 47 Cu   -0.00593    0.00120   -0.03163
 48 Cu    0.00603   -0.00997   -0.09195
 49 Cu    0.02345    0.00392   -0.06859
 50 Cu    0.00853   -0.00639   -0.03393
 51 Cu    0.02086    0.00330    0.03212
 52 Cu    0.00158    0.00443    0.03131
 53 Cu   -0.00156   -0.00000   -0.07963
 54 Cl    0.10490   -0.10052    0.01841
 55 Cl   -0.10464    0.10014   -0.02047
 56 Cl   -0.12960    0.10752    0.01646
 57 Cl    0.12929   -0.10700   -0.01837
 58 Cl    0.01095   -0.06379   -0.06281
 59 Cl   -0.01097    0.06402    0.06122
 60 Cl    0.02418   -0.06482    0.05832
 61 Cl   -0.02405    0.06490   -0.05978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.874771    1.852634    9.914514    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581087    0.529678   11.798395    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189073    0.524672   11.784687    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882012    1.847981   13.668009    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574047    0.541188   15.589861    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196908    0.519780   15.547524    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.903826    1.810267   17.450503    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.569444    0.544428   19.338562    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.205170    0.532170   19.339921    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.563305    3.136875   11.778963    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571789    3.140704   15.585468    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.553917    3.164205   19.305867    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115944    1.852224    9.902487    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800614    0.517138   11.795622    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116027    1.832575   13.673548    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807896    0.522076   15.579173    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.102697    1.829139   17.473212    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809377    0.544461   19.352957    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.508601    1.839939    9.919778    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498093    4.452587    9.935429    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202129    3.124107   11.797615    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.812137    3.136583   11.789675    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504474    1.830406   13.691201    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497810    4.451186   13.660923    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193379    3.143142   15.588767    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810619    3.147539   15.578283    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505470    1.825944   17.464519    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489003    4.470265   17.451733    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193153    3.141660   19.314182    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837178    3.119777   19.313831    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.854141    4.474440    9.935177    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881846    7.049782    9.896824    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.588550    5.764969   11.776605    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.185645    5.768180   11.785136    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880524    4.446796   13.671198    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883286    7.072166   13.670369    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575190    5.761766   15.576036    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186720    5.763897   15.558139    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.879160    4.457837   17.460011    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.890634    7.077077   17.453842    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575191    5.741943   19.347396    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.182541    5.754243   19.330094    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.137426    4.429911    9.943432    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.121635    7.049869    9.911662    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.787585    5.783793   11.798891    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119498    4.453607   13.664127    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117185    7.053060   13.659819    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809143    5.746333   15.581644    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.127972    4.457600   17.470874    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.110057    7.064606   17.451032    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816428    5.741520   19.335584    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486092    7.062137    9.910250    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494247    7.074480   13.701667    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.502097    7.069570   17.464981    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.625605    4.235989   21.047761    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.065799    3.357966    8.202367    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.762136    2.045992   21.048499    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.929294    5.547885    8.201588    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.234941    7.029989   21.096816    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.456478    0.564082    8.153712    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.909928    0.498653    8.146948    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.781559    7.095177   21.103422    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:00:35 -4386.411824  -1.95
iter:   2 07:01:31 -4383.810301  -2.50  -2.04
iter:   3 07:02:29 -4383.747033  -3.23  -2.62
iter:   4 07:03:26 -4383.739006c -4.31  -2.85
iter:   5 07:04:18 -4383.721632c -3.94  -2.91
iter:   6 07:05:13 -4383.717857c -4.71  -3.25
iter:   7 07:06:21 -4383.717694c -4.67  -3.36
iter:   8 07:07:38 -4383.717844c -5.61  -3.55
iter:   9 07:08:34 -4383.716333c -4.95  -3.69
iter:  10 07:09:25 -4383.716530c -5.99  -3.85
iter:  11 07:10:20 -4383.716237c -6.12  -3.85
iter:  12 07:11:27 -4383.716194c -6.91  -3.97
iter:  13 07:12:32 -4383.716084c -6.30  -4.03c
iter:  14 07:13:30 -4383.716064c -7.27  -4.35c
iter:  15 07:14:25 -4383.716071c -6.84  -4.47c
iter:  16 07:15:22 -4383.716067c -7.74c -4.69c

Converged after 16 iterations.

Dipole moment: (-15.136430, -37.928376, -0.000199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +458.618390
Potential:     -496.613667
External:        +0.000000
XC:            -4344.488890
Entropy (-ST):   -0.584301
Local:           -0.939750
--------------------------
Free energy:   -4384.008217
Extrapolated:  -4383.716067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.67162    1.93781
  0   324     -0.52941    1.76513
  0   325     -0.44405    1.52388
  0   326     -0.24184    0.59521

  1   323     -0.57437    1.84353
  1   324     -0.50677    1.71399
  1   325     -0.37724    1.24267
  1   326     -0.34875    1.10480


Fermi level: -0.32772

No gap

Forces in eV/Ang:
  0 Cu   -0.02588   -0.01051    0.00674
  1 Cu    0.02094   -0.00926    0.03107
  2 Cu   -0.00014    0.00183    0.03067
  3 Cu    0.00080   -0.01984    0.08091
  4 Cu    0.00114   -0.01817   -0.08421
  5 Cu    0.00228   -0.00316   -0.04193
  6 Cu    0.02154   -0.00967   -0.00533
  7 Cu   -0.01901   -0.00195   -0.01512
  8 Cu   -0.01933    0.00114   -0.04780
  9 Cu   -0.03303    0.02526   -0.07299
 10 Cu    0.00227   -0.00185   -0.11983
 11 Cu   -0.02011    0.04465   -0.06286
 12 Cu    0.00460    0.03205    0.06169
 13 Cu   -0.02122    0.01429    0.03373
 14 Cu   -0.00254   -0.00523    0.10245
 15 Cu   -0.00175   -0.01147   -0.09648
 16 Cu   -0.03275    0.02652    0.07558
 17 Cu   -0.00732    0.02884   -0.05976
 18 Cu   -0.02855    0.01814    0.05726
 19 Cu   -0.00329   -0.00662   -0.00492
 20 Cu    0.03115   -0.01332   -0.00158
 21 Cu   -0.00825   -0.02426   -0.02687
 22 Cu    0.00183   -0.00033    0.05084
 23 Cu   -0.00103   -0.00325    0.08232
 24 Cu    0.00101    0.00321   -0.08338
 25 Cu   -0.00210    0.00266   -0.11317
 26 Cu    0.00136   -0.02245    0.02643
 27 Cu   -0.03089    0.01363    0.00228
 28 Cu    0.00346    0.00713    0.00441
 29 Cu    0.01481   -0.04787   -0.05800
 30 Cu   -0.01642    0.04919    0.05897
 31 Cu    0.00676   -0.02980    0.05997
 32 Cu    0.03291   -0.02623   -0.07815
 33 Cu   -0.00123    0.02262   -0.02795
 34 Cu    0.00261   -0.00290    0.11360
 35 Cu    0.00181    0.01250    0.09579
 36 Cu    0.00227    0.00500   -0.10310
 37 Cu   -0.00201    0.00077   -0.05252
 38 Cu    0.00794    0.02405    0.02578
 39 Cu    0.02103   -0.01369   -0.03311
 40 Cu   -0.00427   -0.03049   -0.06216
 41 Cu    0.02798   -0.01664   -0.05727
 42 Cu    0.02161   -0.04534    0.06349
 43 Cu    0.01911    0.00116    0.01471
 44 Cu   -0.02209    0.00982    0.00619
 45 Cu   -0.00303    0.00214    0.12018
 46 Cu   -0.00154    0.01848    0.08305
 47 Cu   -0.00058    0.02006   -0.08203
 48 Cu    0.03274   -0.02547    0.07053
 49 Cu   -0.02138    0.00980   -0.03005
 50 Cu    0.02548    0.01134   -0.00730
 51 Cu    0.01950   -0.00218    0.04789
 52 Cu   -0.00217    0.00335    0.04055
 53 Cu    0.00031   -0.00143   -0.03079
 54 Cl    0.08225   -0.09730   -0.05481
 55 Cl   -0.08190    0.09664    0.05396
 56 Cl   -0.10546    0.10200   -0.04995
 57 Cl    0.10519   -0.10125    0.04973
 58 Cl    0.03372   -0.05443   -0.09493
 59 Cl   -0.03295    0.05418    0.09400
 60 Cl    0.05319   -0.05998    0.11138
 61 Cl   -0.05396    0.06043   -0.11212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.871122    1.854939    9.929065    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.579468    0.528541   11.807597    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189171    0.524823   11.791546    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883097    1.847790   13.672892    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575078    0.540873   15.584886    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196783    0.518811   15.543202    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.903062    1.809277   17.445452    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.566074    0.547261   19.323844    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.201004    0.534540   19.325169    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.561308    3.139002   11.785768    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572771    3.140688   15.579141    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.548613    3.170102   19.300220    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.112407    1.851156    9.916107    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.801891    0.518937   11.804564    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115017    1.833344   13.681264    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807614    0.520982   15.573103    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.100493    1.831006   17.466453    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.805279    0.541864   19.340178    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.504313    1.842234    9.934760    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498273    4.452126    9.949297    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201485    3.122953   11.801694    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813791    3.138915   11.797368    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504707    1.830163   13.696637    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498023    4.450196   13.664219    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193145    3.144180   15.585371    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810066    3.148963   15.573182    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507876    1.828326   17.457427    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489640    4.471505   17.447533    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192989    3.142223   19.300153    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.842553    3.113303   19.309695    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.848648    4.481085    9.939394    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.885863    7.052325    9.909657    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.590729    5.763130   11.783277    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.183223    5.765841   11.792115    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881083    4.445412   13.676289    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883559    7.073404   13.676328    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576159    5.761015   15.568194    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186462    5.764199   15.552394    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.877464    4.455552   17.452193    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889338    7.075358   17.444765    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.578742    5.743143   19.333661    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186741    5.752129   19.314944    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.142879    4.423915    9.949204    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.124951    7.047012    9.926476    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.788332    5.784767   11.803854    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118459    4.453686   13.670468    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116117    7.053444   13.664649    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808053    5.746578   15.576641    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129955    4.455529   17.463989    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.111627    7.065833   17.441735    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.820048    5.739307   19.321092    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.490251    7.059739    9.925010    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494358    7.075516   13.705666    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501997    7.069473   17.457984    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.656352    4.206489   21.040813    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.035090    3.387383    8.209474    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.725041    2.076934   21.041713    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.966345    5.517061    8.208568    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.235058    7.015007   21.074246    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.456426    0.579124    8.176448    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.913617    0.482834    8.170113    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.777811    7.111000   21.080431    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:17:02 -4384.266079  -2.46
iter:   2 07:17:57 -4383.793414  -3.17  -2.41
iter:   3 07:18:54 -4383.780837  -3.98  -2.87
iter:   4 07:19:52 -4383.782051c -4.57  -3.01
iter:   5 07:20:52 -4383.769182c -4.16  -3.04
iter:   6 07:21:45 -4383.768019c -5.18  -3.49
iter:   7 07:22:42 -4383.768638c -4.99  -3.53
iter:   8 07:23:40 -4383.768535c -5.93  -3.73
iter:   9 07:24:52 -4383.767936c -5.55  -3.86
iter:  10 07:26:04 -4383.767996c -6.31  -3.96
iter:  11 07:26:56 -4383.767800c -6.01  -3.95
iter:  12 07:27:53 -4383.767775c -6.99  -4.16c
iter:  13 07:28:51 -4383.767783c -6.52  -4.21c
iter:  14 07:29:50 -4383.767733c -6.99  -4.35c
iter:  15 07:30:43 -4383.767727c -7.42c -4.53c

Converged after 15 iterations.

Dipole moment: (-15.715575, -37.903550, -0.001430) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +461.085592
Potential:     -498.560244
External:        +0.000000
XC:            -4345.086063
Entropy (-ST):   -0.583692
Local:           -0.915166
--------------------------
Free energy:   -4384.059573
Extrapolated:  -4383.767727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.66652    1.93790
  0   324     -0.52953    1.77605
  0   325     -0.43275    1.50162
  0   326     -0.24439    0.62833

  1   323     -0.57108    1.84633
  1   324     -0.49889    1.70749
  1   325     -0.36483    1.20873
  1   326     -0.33954    1.08520


Fermi level: -0.32246

No gap

Forces in eV/Ang:
  0 Cu   -0.01927   -0.00685   -0.00923
  1 Cu    0.02248    0.00580    0.04770
  2 Cu    0.00019    0.00173    0.04511
  3 Cu   -0.00243   -0.01832    0.06201
  4 Cu   -0.00280   -0.01410   -0.05955
  5 Cu    0.00371    0.00643   -0.02113
  6 Cu    0.01923   -0.00059   -0.02371
  7 Cu   -0.01234   -0.00352    0.00078
  8 Cu   -0.03344    0.00969   -0.05659
  9 Cu   -0.02296    0.01535   -0.05095
 10 Cu   -0.00077   -0.00872   -0.09411
 11 Cu   -0.00694    0.04653   -0.08048
 12 Cu    0.00531    0.02914    0.05670
 13 Cu   -0.02329    0.00038    0.04972
 14 Cu    0.00337   -0.00347    0.07847
 15 Cu   -0.00158   -0.00301   -0.07245
 16 Cu   -0.02260    0.01686    0.05463
 17 Cu   -0.00290    0.02903   -0.05675
 18 Cu   -0.03885    0.01982    0.05831
 19 Cu   -0.00224   -0.00279   -0.03825
 20 Cu    0.02628   -0.00594    0.02158
 21 Cu   -0.01748   -0.02751   -0.00921
 22 Cu   -0.00207    0.00430    0.03249
 23 Cu   -0.00524    0.00320    0.07046
 24 Cu    0.00534   -0.00335   -0.06862
 25 Cu   -0.00382    0.00110   -0.09064
 26 Cu   -0.01152   -0.02547    0.01031
 27 Cu   -0.02574    0.00595   -0.01920
 28 Cu    0.00231    0.00318    0.03899
 29 Cu   -0.00011   -0.04630   -0.07629
 30 Cu   -0.00008    0.04639    0.07736
 31 Cu    0.00257   -0.02898    0.05499
 32 Cu    0.02291   -0.01625   -0.05574
 33 Cu    0.01176    0.02575   -0.01030
 34 Cu    0.00403   -0.00136    0.09321
 35 Cu    0.00133    0.00362    0.07445
 36 Cu   -0.00351    0.00377   -0.07640
 37 Cu    0.00222   -0.00372   -0.03027
 38 Cu    0.01712    0.02721    0.00947
 39 Cu    0.02304    0.00008   -0.04689
 40 Cu   -0.00523   -0.02857   -0.05864
 41 Cu    0.03876   -0.01919   -0.05907
 42 Cu    0.00720   -0.04627    0.08131
 43 Cu    0.01280    0.00323   -0.00378
 44 Cu   -0.02004    0.00102    0.02623
 45 Cu    0.00020    0.00875    0.09678
 46 Cu    0.00278    0.01420    0.06134
 47 Cu    0.00222    0.01883   -0.06042
 48 Cu    0.02250   -0.01586    0.04967
 49 Cu   -0.02295   -0.00513   -0.04459
 50 Cu    0.01865    0.00714    0.00650
 51 Cu    0.03318   -0.00986    0.05482
 52 Cu   -0.00372   -0.00625    0.02332
 53 Cu   -0.00005   -0.00117   -0.04395
 54 Cl    0.03310   -0.05413   -0.04088
 55 Cl   -0.03327    0.05381    0.03523
 56 Cl   -0.04755    0.05887   -0.03697
 57 Cl    0.04786   -0.05829    0.03179
 58 Cl    0.03616   -0.04407   -0.06306
 59 Cl   -0.03542    0.04371    0.05782
 60 Cl    0.05350   -0.04762    0.06260
 61 Cl   -0.05424    0.04804   -0.06765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.863943    1.859472    9.957689    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.576282    0.526303   11.825698    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189363    0.525120   11.805039    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885229    1.847413   13.682496    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577106    0.540253   15.575099    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196538    0.516906   15.534700    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901558    1.807330   17.435517    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.559446    0.552835   19.294890    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192808    0.539203   19.296148    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.557378    3.143185   11.799155    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574703    3.140657   15.566694    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.538178    3.181702   19.289112    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.105451    1.849055    9.942900    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.804402    0.522476   11.822153    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113028    1.834856   13.696443    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807060    0.518830   15.561163    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.096158    1.834678   17.453157    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.797216    0.536754   19.315041    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.495877    1.846749    9.964233    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498627    4.451218    9.976576    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.200219    3.120681   11.809720    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817044    3.143503   11.812504    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505166    1.829685   13.707333    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498442    4.448249   13.670704    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192684    3.146222   15.578691    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808979    3.151765   15.563147    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.512610    1.833012   17.443476    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490894    4.473944   17.439270    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192665    3.143329   19.272556    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.853125    3.100566   19.301558    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.837843    4.494159    9.947691    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.893766    7.057329    9.934900    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595016    5.759511   11.796402    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.178457    5.761239   11.805844    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882183    4.442687   13.686302    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884095    7.075841   13.688052    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578065    5.759537   15.552769    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185953    5.764794   15.541093    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.874129    4.451056   17.436814    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.886787    7.071974   17.426908    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585728    5.745503   19.306641    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195003    5.747969   19.285141    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.153606    4.412120    9.960557    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.131475    7.041393    9.955618    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789801    5.786683   11.813618    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116415    4.453842   13.682943    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114014    7.054200   13.674150    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805909    5.747061   15.566797    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133857    4.451454   17.450446    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.114714    7.068244   17.423446    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.827169    5.734955   19.292583    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.498433    7.055023    9.954045    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494577    7.077552   13.713532    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501802    7.069281   17.444219    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.716838    4.148457   21.027144    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.974679    3.445251    8.223456    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.652067    2.137802   21.028365    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.039232    5.456426    8.222298    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.235288    6.985535   21.029848    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.456324    0.608712    8.221174    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.920874    0.451716    8.215685    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.770437    7.142128   21.035202    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:32:33 -4385.632649  -1.88
iter:   2 07:33:43 -4383.921942  -2.61  -2.14
iter:   3 07:34:59 -4383.867150  -3.38  -2.58
iter:   4 07:36:11 -4383.877193c -3.93  -2.73
iter:   5 07:37:12 -4383.825741c -3.53  -2.75
iter:   6 07:38:08 -4383.820756c -4.57  -3.18
iter:   7 07:39:06 -4383.821891c -4.34  -3.23
iter:   8 07:40:05 -4383.821879c -5.24  -3.41
iter:   9 07:40:57 -4383.819445c -4.95  -3.55
iter:  10 07:41:54 -4383.819578c -5.58  -3.66
iter:  11 07:42:53 -4383.818980c -5.59  -3.67
iter:  12 07:43:51 -4383.818861c -6.36  -3.85
iter:  13 07:44:43 -4383.818883c -5.94  -3.91
iter:  14 07:45:40 -4383.818727c -6.30  -4.04c
iter:  15 07:46:46 -4383.818715c -6.82  -4.24c
iter:  16 07:47:45 -4383.818714c -6.52  -4.31c
iter:  17 07:48:44 -4383.818701c -7.47c -4.69c

Converged after 17 iterations.

Dipole moment: (-17.039471, -37.818520, -0.001057) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +467.380343
Potential:     -503.607344
External:        +0.000000
XC:            -4346.429899
Entropy (-ST):   -0.582020
Local:           -0.870791
--------------------------
Free energy:   -4384.109711
Extrapolated:  -4383.818701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.65748    1.93838
  0   324     -0.53107    1.79770
  0   325     -0.41030    1.45297
  0   326     -0.25021    0.69773

  1   323     -0.56383    1.84997
  1   324     -0.48679    1.70181
  1   325     -0.34156    1.14370
  1   326     -0.31970    1.03541


Fermi level: -0.31262

No gap

Forces in eV/Ang:
  0 Cu   -0.00904    0.00237   -0.03037
  1 Cu    0.02942    0.03424    0.06676
  2 Cu    0.00098    0.00062    0.05805
  3 Cu   -0.01246   -0.01411    0.01680
  4 Cu   -0.01472   -0.00447   -0.01257
  5 Cu    0.00744    0.02577    0.02584
  6 Cu    0.01525    0.01777   -0.05081
  7 Cu   -0.00397   -0.00304    0.02925
  8 Cu   -0.05191    0.01748   -0.09215
  9 Cu   -0.00341   -0.00635   -0.01973
 10 Cu   -0.01094   -0.01962   -0.04649
 11 Cu    0.00489    0.06154   -0.15678
 12 Cu    0.00323    0.02911    0.05586
 13 Cu   -0.03117   -0.02647    0.06877
 14 Cu    0.01593   -0.00001    0.02114
 15 Cu    0.00136    0.01230   -0.02460
 16 Cu   -0.00306   -0.00491    0.02506
 17 Cu    0.00390    0.03437   -0.05721
 18 Cu   -0.04961    0.01714    0.07979
 19 Cu   -0.00018    0.00296   -0.09038
 20 Cu    0.01677    0.01084    0.05496
 21 Cu   -0.03560   -0.03593    0.00608
 22 Cu   -0.00720    0.01479   -0.01698
 23 Cu   -0.01199    0.01485    0.03831
 24 Cu    0.01230   -0.01529   -0.03993
 25 Cu   -0.00178   -0.00267   -0.04791
 26 Cu   -0.03687   -0.03437   -0.00550
 27 Cu   -0.01674   -0.01006   -0.05314
 28 Cu    0.00018   -0.00280    0.09472
 29 Cu   -0.01746   -0.05270   -0.14890
 30 Cu    0.01798    0.05206    0.14975
 31 Cu   -0.00375   -0.03340    0.05461
 32 Cu    0.00334    0.00576   -0.02437
 33 Cu    0.03690    0.03434    0.00609
 34 Cu    0.00132    0.00239    0.04568
 35 Cu   -0.00212   -0.01260    0.02194
 36 Cu   -0.01584    0.00125   -0.02315
 37 Cu    0.00746   -0.01383    0.01712
 38 Cu    0.03565    0.03574   -0.00559
 39 Cu    0.03083    0.02716   -0.06707
 40 Cu   -0.00339   -0.02948   -0.05617
 41 Cu    0.04926   -0.01637   -0.07631
 42 Cu   -0.00549   -0.06095    0.15744
 43 Cu    0.00458    0.00273   -0.02954
 44 Cu   -0.01559   -0.01789    0.05315
 45 Cu    0.01084    0.01909    0.04416
 46 Cu    0.01521    0.00439    0.01065
 47 Cu    0.01199    0.01495   -0.01914
 48 Cu    0.00313    0.00561    0.02012
 49 Cu   -0.02973   -0.03390   -0.06523
 50 Cu    0.00855   -0.00204    0.03090
 51 Cu    0.05184   -0.01782    0.09282
 52 Cu   -0.00748   -0.02584   -0.02516
 53 Cu   -0.00100    0.00003   -0.05679
 54 Cl   -0.03247   -0.00941    0.06313
 55 Cl    0.03303    0.00859   -0.06587
 56 Cl    0.02024    0.01010    0.07573
 57 Cl   -0.02071   -0.00918   -0.07824
 58 Cl    0.03895   -0.04437    0.03687
 59 Cl   -0.03821    0.04326   -0.04019
 60 Cl    0.05868   -0.04680   -0.04955
 61 Cl   -0.05935    0.04790    0.04643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.859166    1.861879    9.969442    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.576672    0.529210   11.845633    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189696    0.525356   11.823158    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885024    1.845530   13.690742    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576595    0.539321   15.567107    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197200    0.518878   15.532068    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901353    1.809708   17.420797    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.555417    0.554983   19.282929    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.182340    0.542379   19.270014    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554881    3.144781   11.809056    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574489    3.138376   15.553612    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.535061    3.193719   19.265974    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.101747    1.847497    9.962881    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.803318    0.521197   11.842000    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113690    1.835607   13.708047    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806897    0.519042   15.550787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.093498    1.836141   17.443776    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.793190    0.534070   19.295895    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.485794    1.849448    9.988744    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498797    4.451153    9.980968    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.200272    3.122026   11.824118    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.815855    3.142427   11.825796    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504609    1.831121   13.712307    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497318    4.448948   13.679664    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193819    3.145526   15.569439    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808224    3.152991   15.551191    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.512059    1.832074   17.430885    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490836    4.472785   17.424955    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192516    3.143522   19.268520    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.854783    3.089160   19.280804    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.836116    4.505675    9.968631    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.897723    7.060071    9.953841    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.597678    5.758173   11.805790    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.178993    5.762213   11.818373    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882889    4.441477   13.697977    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884164    7.075748   13.697989    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577367    5.758950   15.540787    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186514    5.763530   15.535790    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.875279    4.452166   17.423430    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.887816    7.073419   17.407099    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.589429    5.747163   19.286533    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.204949    5.745553   19.260875    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.156806    4.400064    9.983916    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.135524    7.039193    9.967636    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789949    5.784263   11.828521    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116561    4.456125   13.695761    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114538    7.055200   13.681760    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806057    5.749096   15.558149    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136313    4.449830   17.440521    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.114230    7.065471   17.403572    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.831853    5.732664   19.280945    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.508881    7.051789    9.980278    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493895    7.075644   13.715871    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501465    7.069176   17.426092    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.744518    4.117403   21.033498    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.947096    3.476124    8.216991    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.616273    2.170577   21.036192    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.074932    5.423883    8.214426    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.241543    6.963596   21.013958    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.450222    0.630570    8.236909    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.933075    0.428807    8.230257    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.758099    7.165180   21.020516    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:50:13 -4387.059674  -1.87
iter:   2 07:51:05 -4383.958899  -2.40  -2.01
iter:   3 07:52:00 -4383.883413  -3.14  -2.58
iter:   4 07:52:56 -4383.876401c -4.20  -2.82
iter:   5 07:53:59 -4383.858357c -3.94  -2.89
iter:   6 07:54:57 -4383.853412c -4.65  -3.22
iter:   7 07:56:05 -4383.853509c -4.51  -3.29
iter:   8 07:57:02 -4383.853628c -5.45  -3.49
iter:   9 07:58:00 -4383.851834c -4.80  -3.61
iter:  10 07:58:58 -4383.851860c -5.64  -3.76
iter:  11 07:59:49 -4383.851791c -6.07  -3.85
iter:  12 08:00:45 -4383.851752c -6.60  -3.94
iter:  13 08:01:42 -4383.851607c -6.10  -4.00
iter:  14 08:02:39 -4383.851598c -6.75  -4.29c
iter:  15 08:03:30 -4383.851593c -7.15  -4.35c
iter:  16 08:04:26 -4383.851578c -7.03  -4.45c
iter:  17 08:05:25 -4383.851580c -7.38  -4.70c
iter:  18 08:06:26 -4383.851581c -8.35c -4.86c

Converged after 18 iterations.

Dipole moment: (-18.225467, -37.712364, -0.000773) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +468.694524
Potential:     -504.691563
External:        +0.000000
XC:            -4346.714388
Entropy (-ST):   -0.581110
Local:           -0.849600
--------------------------
Free energy:   -4384.142136
Extrapolated:  -4383.851581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.68783    1.93904
  0   324     -0.56417    1.80462
  0   325     -0.43154    1.42057
  0   326     -0.29348    0.76270

  1   323     -0.59450    1.85195
  1   324     -0.51694    1.70411
  1   325     -0.36749    1.12749
  1   326     -0.33578    0.96962


Fermi level: -0.34186

No gap

Forces in eV/Ang:
  0 Cu   -0.00623    0.01198   -0.05349
  1 Cu    0.01810    0.03716    0.02767
  2 Cu    0.00009   -0.00055    0.02684
  3 Cu   -0.00642   -0.00625   -0.00603
  4 Cu   -0.00656    0.00047    0.00963
  5 Cu    0.00112    0.01973    0.01921
  6 Cu   -0.00108    0.02770   -0.02258
  7 Cu    0.00000    0.01125    0.05455
  8 Cu   -0.03236   -0.00428   -0.05959
  9 Cu    0.02170   -0.02672    0.02256
 10 Cu   -0.00952   -0.01133    0.01909
 11 Cu    0.05174   -0.00625   -0.08974
 12 Cu   -0.01132   -0.00441    0.03536
 13 Cu   -0.01892   -0.03215    0.03120
 14 Cu    0.00859    0.00291   -0.02698
 15 Cu   -0.00428    0.02109    0.01247
 16 Cu    0.01702   -0.02636   -0.01446
 17 Cu   -0.00962    0.00427   -0.03587
 18 Cu   -0.03051   -0.00412    0.04727
 19 Cu    0.00374    0.00385   -0.11455
 20 Cu   -0.00057    0.02114    0.02930
 21 Cu   -0.04467   -0.02368    0.01573
 22 Cu   -0.00901    0.01181   -0.02865
 23 Cu   -0.00888    0.01554    0.01030
 24 Cu    0.00885   -0.01565   -0.01085
 25 Cu   -0.00062   -0.00536    0.00895
 26 Cu   -0.04572   -0.02271   -0.00968
 27 Cu    0.00012   -0.02069   -0.02761
 28 Cu   -0.00381   -0.00380    0.11670
 29 Cu   -0.05926    0.00978   -0.09069
 30 Cu    0.06113   -0.01154    0.09171
 31 Cu    0.01007   -0.00279    0.03668
 32 Cu   -0.01676    0.02704    0.01538
 33 Cu    0.04538    0.02338    0.01067
 34 Cu    0.00020    0.00543   -0.01035
 35 Cu    0.00398   -0.02159   -0.01365
 36 Cu   -0.00845   -0.00199    0.02668
 37 Cu    0.00895   -0.01130    0.03072
 38 Cu    0.04511    0.02347   -0.01514
 39 Cu    0.01873    0.03248   -0.03154
 40 Cu    0.01084    0.00341   -0.03323
 41 Cu    0.03123    0.00302   -0.04637
 42 Cu   -0.05382    0.00810    0.08916
 43 Cu    0.00046   -0.01088   -0.05419
 44 Cu    0.00117   -0.02706    0.02386
 45 Cu    0.00980    0.01104   -0.02099
 46 Cu    0.00673   -0.00042   -0.01050
 47 Cu    0.00618    0.00670    0.00508
 48 Cu   -0.02184    0.02641   -0.02179
 49 Cu   -0.01821   -0.03744   -0.02819
 50 Cu    0.00599   -0.01214    0.05417
 51 Cu    0.03207    0.00506    0.06088
 52 Cu   -0.00128   -0.01960   -0.01710
 53 Cu   -0.00036    0.00078   -0.02578
 54 Cl   -0.03297   -0.00558   -0.01231
 55 Cl    0.03307    0.00546    0.01147
 56 Cl    0.02093    0.00681   -0.00788
 57 Cl   -0.02105   -0.00651    0.00689
 58 Cl    0.03001   -0.03896    0.00795
 59 Cl   -0.03016    0.03872   -0.00916
 60 Cl    0.05307   -0.04261   -0.01588
 61 Cl   -0.05301    0.04327    0.01386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.854170    1.865886    9.971670    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.578975    0.536405   11.865434    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189965    0.525463   11.841756    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884322    1.843121   13.697509    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575710    0.538467   15.560926    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197665    0.522740   15.531122    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900509    1.815665   17.405960    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.552033    0.559033   19.280605    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.169572    0.543728   19.240883    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556134    3.142315   11.821792    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573211    3.135324   15.545584    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.540953    3.200789   19.236872    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.096507    1.844282    9.984324    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800338    0.515995   11.862294    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114972    1.836644   13.714286    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805937    0.522079   15.543365    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.093794    1.833571   17.432677    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.787730    0.531075   19.275167    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.473421    1.850699   10.015054    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.499545    4.451525    9.968724    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.199824    3.126224   11.839542    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.808744    3.138728   11.839795    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502937    1.833696   13.713394    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495351    4.451496   13.688916    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195777    3.142981   15.559895    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807504    3.153286   15.542565    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505544    1.828613   17.418510    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.491204    4.468795   17.409809    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.191776    3.143271   19.281217    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.846833    3.082785   19.253300    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.844284    4.511887    9.996449    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.903186    7.063313    9.974637    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.597416    5.760934   11.816996    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.185437    5.765825   11.830825    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883523    4.441218   13.706229    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885029    7.072757   13.704936    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576070    5.758152   15.534250    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188164    5.761154   15.534739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882423    4.455863   17.409423    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.890727    7.078800   17.386713    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.594595    5.750329   19.265333    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.217333    5.744346   19.234761    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.150682    4.393241   10.013092    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.138977    7.035159    9.970087    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790769    5.778386   11.843631    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117822    4.459158   13.703346    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115436    7.056127   13.687525    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806691    5.751679   15.550957    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.135009    4.452250   17.427857    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.111835    7.058336   17.383679    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.836744    5.728730   19.278910    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.521588    7.050523   10.009687    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493388    7.071867   13.716872    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501150    7.069197   17.407605    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.765432    4.088651   21.033548    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.926266    3.504725    8.216818    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.586464    2.201082   21.037751    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.104655    5.393601    8.212774    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.250641    6.939098   20.999101    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.441210    0.655004    8.251566    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.950703    0.402870    8.243486    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.740381    7.191312   21.006974    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:07:54 -4386.656419  -1.90
iter:   2 08:08:52 -4383.966602  -2.46  -2.04
iter:   3 08:09:45 -4383.900562  -3.19  -2.61
iter:   4 08:10:42 -4383.893582c -4.25  -2.84
iter:   5 08:11:55 -4383.883434c -4.05  -2.94
iter:   6 08:13:05 -4383.877575c -4.81  -3.25
iter:   7 08:14:06 -4383.877576c -4.60  -3.33
iter:   8 08:14:58 -4383.878200c -5.38  -3.52
iter:   9 08:15:53 -4383.876301c -4.78  -3.63
iter:  10 08:16:57 -4383.876281c -5.70  -3.81
iter:  11 08:17:54 -4383.876244c -6.06  -3.91
iter:  12 08:18:46 -4383.876206c -6.55  -4.01c
iter:  13 08:19:42 -4383.876044c -6.28  -4.07c
iter:  14 08:20:43 -4383.876031c -6.87  -4.37c
iter:  15 08:22:01 -4383.876048c -7.13  -4.42c
iter:  16 08:23:18 -4383.876043c -7.73c -4.59c

Converged after 16 iterations.

Dipole moment: (-19.498306, -37.528124, -0.000035) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +470.908392
Potential:     -506.478003
External:        +0.000000
XC:            -4347.193007
Entropy (-ST):   -0.580008
Local:           -0.823422
--------------------------
Free energy:   -4384.166047
Extrapolated:  -4383.876043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.70473    1.93994
  0   324     -0.58314    1.81088
  0   325     -0.43933    1.38893
  0   326     -0.32334    0.83218

  1   323     -0.61017    1.85237
  1   324     -0.53339    1.70683
  1   325     -0.38151    1.12087
  1   326     -0.33471    0.88792


Fermi level: -0.35722

No gap

Forces in eV/Ang:
  0 Cu   -0.01300    0.01166   -0.04073
  1 Cu    0.00096    0.01828   -0.02196
  2 Cu   -0.00081   -0.00244   -0.01464
  3 Cu    0.00222    0.00533   -0.00795
  4 Cu    0.00409    0.00385    0.00554
  5 Cu   -0.00667   -0.00037   -0.00354
  6 Cu   -0.01352    0.02449    0.01446
  7 Cu   -0.00934    0.01192    0.04251
  8 Cu   -0.00200   -0.02966   -0.03292
  9 Cu    0.01881   -0.01653    0.02999
 10 Cu   -0.00423    0.00907    0.05338
 11 Cu    0.02222   -0.03166   -0.04560
 12 Cu   -0.02651   -0.01780    0.02090
 13 Cu   -0.00062   -0.02232   -0.02095
 14 Cu   -0.00895    0.00177   -0.04096
 15 Cu   -0.00845    0.01444    0.02241
 16 Cu    0.01227   -0.01932   -0.02742
 17 Cu   -0.02238   -0.01256   -0.02178
 18 Cu   -0.00199   -0.02796    0.02158
 19 Cu    0.00667    0.00247   -0.07398
 20 Cu   -0.01275    0.02252   -0.01241
 21 Cu   -0.03057    0.00073    0.01256
 22 Cu   -0.00317    0.00127   -0.01720
 23 Cu    0.00206    0.00593   -0.00721
 24 Cu   -0.00246   -0.00526    0.00801
 25 Cu    0.00446   -0.00672    0.04120
 26 Cu   -0.03187   -0.00084   -0.00639
 27 Cu    0.01286   -0.02286    0.01160
 28 Cu   -0.00695   -0.00261    0.07481
 29 Cu   -0.02579    0.03576   -0.05102
 30 Cu    0.02678   -0.03684    0.04914
 31 Cu    0.02281    0.01291    0.02168
 32 Cu   -0.01239    0.01912    0.02654
 33 Cu    0.03194    0.00150    0.00647
 34 Cu   -0.00448    0.00756   -0.03998
 35 Cu    0.00874   -0.01457   -0.02108
 36 Cu    0.00891   -0.00216    0.04236
 37 Cu    0.00278   -0.00173    0.01949
 38 Cu    0.03041   -0.00056   -0.01314
 39 Cu    0.00016    0.02237    0.01976
 40 Cu    0.02646    0.01757   -0.02216
 41 Cu    0.00265    0.02657   -0.02531
 42 Cu   -0.02297    0.03304    0.04215
 43 Cu    0.00929   -0.01107   -0.04309
 44 Cu    0.01353   -0.02354   -0.01564
 45 Cu    0.00457   -0.00857   -0.05279
 46 Cu   -0.00432   -0.00341   -0.00444
 47 Cu   -0.00211   -0.00583    0.00912
 48 Cu   -0.01902    0.01731   -0.03093
 49 Cu   -0.00056   -0.01878    0.02100
 50 Cu    0.01318   -0.01240    0.03980
 51 Cu    0.00161    0.03119    0.02902
 52 Cu    0.00640    0.00072    0.00588
 53 Cu    0.00059    0.00266    0.01383
 54 Cl   -0.02987    0.00363   -0.02221
 55 Cl    0.02990   -0.00334    0.02352
 56 Cl    0.01765   -0.00199   -0.02355
 57 Cl   -0.01783    0.00215    0.02377
 58 Cl    0.00990   -0.03212   -0.00138
 59 Cl   -0.01060    0.03228    0.00232
 60 Cl    0.03497   -0.03758   -0.00325
 61 Cl   -0.03411    0.03757    0.00422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.850079    1.868847    9.966037    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.580771    0.542127   11.871086    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189970    0.525177   11.847962    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884116    1.842497   13.700220    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575662    0.538386   15.558089    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197058    0.524525   15.530293    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.898847    1.821584   17.401513    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.549202    0.561995   19.286326    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.163454    0.540289   19.223334    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558665    3.139407   11.829204    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571935    3.135162   15.547764    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.545755    3.200803   19.215648    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.091021    1.841642    9.996668    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.798309    0.510578   11.868320    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114415    1.837149   13.712454    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804408    0.525278   15.542113    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.095086    1.830262   17.426302    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.782660    0.529325   19.262919    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.467384    1.847672   10.029793    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500715    4.451996    9.951861    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.198568    3.131064   11.844485    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.801111    3.136483   11.846396    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501800    1.835076   13.711634    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494717    4.453498   13.693080    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196358    3.141067   15.555696    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807867    3.152379   15.542851    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.498005    1.826265   17.413334    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.492458    4.463997   17.404882    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.190571    3.142830   19.298459    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.840429    3.083830   19.232088    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.850887    4.510638   10.017511    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.908317    7.065203    9.986805    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.596125    5.764300   11.823259    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192969    5.768317   11.836029    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883126    4.442252   13.705953    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886550    7.069562   13.706151    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576613    5.757694   15.536124    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189242    5.759802   15.536819    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890036    4.458126   17.402730    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.892653    7.084309   17.380540    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.600052    5.752936   19.252840    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.223449    5.747232   19.219622    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.145710    4.393507   10.033858    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.141838    7.032309    9.964304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.792407    5.772629   11.848058    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119130    4.459378   13.701059    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115463    7.056300   13.690322    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806882    5.752308   15.548204    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132419    4.455237   17.420307    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.110056    7.052579   17.377917    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840811    5.725701   19.284471    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.527631    7.054188   10.026750    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493941    7.070161   13.718052    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501101    7.069580   17.401338    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.768101    4.078359   21.032287    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.923648    3.514978    8.218153    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.578456    2.212279   21.037179    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.112590    5.382538    8.213282    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.256479    6.924420   20.994468    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.435328    0.669649    8.256177    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.963769    0.386797    8.246760    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.727384    7.207482   21.003663    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:25:06 -4384.301729  -2.58
iter:   2 08:26:01 -4383.905359  -3.23  -2.45
iter:   3 08:26:58 -4383.894829  -4.00  -2.99
iter:   4 08:27:53 -4383.891377c -4.96  -3.15
iter:   5 08:28:57 -4383.888750c -4.33  -3.20
iter:   6 08:29:57 -4383.887301c -5.28  -3.54
iter:   7 08:30:55 -4383.886852c -5.30  -3.60
iter:   8 08:32:06 -4383.886850c -6.31  -3.78
iter:   9 08:33:08 -4383.886857c -5.56  -3.88
iter:  10 08:34:00 -4383.886856c -6.48  -4.09c
iter:  11 08:35:01 -4383.886757c -6.77  -4.10c
iter:  12 08:36:01 -4383.886720c -6.97  -4.20c
iter:  13 08:37:02 -4383.886708c -6.96  -4.30c
iter:  14 08:37:59 -4383.886698c -7.62c -4.57c

Converged after 14 iterations.

Dipole moment: (-20.096156, -37.383382, -0.001068) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +471.827258
Potential:     -507.192590
External:        +0.000000
XC:            -4347.418448
Entropy (-ST):   -0.579976
Local:           -0.812930
--------------------------
Free energy:   -4384.176686
Extrapolated:  -4383.886698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.71236    1.94072
  0   324     -0.59075    1.81314
  0   325     -0.44233    1.37492
  0   326     -0.33555    0.86114

  1   323     -0.61719    1.85338
  1   324     -0.54018    1.70810
  1   325     -0.38847    1.12417
  1   326     -0.33266    0.84698


Fermi level: -0.36350

No gap

Forces in eV/Ang:
  0 Cu   -0.01721    0.01047   -0.02874
  1 Cu   -0.00601   -0.00107   -0.03002
  2 Cu   -0.00066   -0.00233   -0.02105
  3 Cu    0.00309    0.01260   -0.00227
  4 Cu    0.00486    0.00639   -0.00321
  5 Cu   -0.00814   -0.01191   -0.00601
  6 Cu   -0.01093    0.00292    0.02734
  7 Cu   -0.01494    0.01126    0.03070
  8 Cu    0.00888   -0.02976   -0.00032
  9 Cu    0.00378   -0.00992    0.01685
 10 Cu    0.00070    0.01634    0.02747
 11 Cu   -0.00333   -0.03046    0.00945
 12 Cu   -0.02697   -0.00780    0.00318
 13 Cu    0.00637   -0.01032   -0.03316
 14 Cu   -0.01339   -0.00212   -0.01694
 15 Cu   -0.00645   -0.00170    0.01142
 16 Cu   -0.00089   -0.01255   -0.02179
 17 Cu   -0.02367   -0.00732   -0.00117
 18 Cu    0.00631   -0.02663   -0.00217
 19 Cu    0.00699    0.00169   -0.03379
 20 Cu   -0.00909    0.00620   -0.02911
 21 Cu   -0.01439    0.01375    0.00155
 22 Cu   -0.00110   -0.00597   -0.00097
 23 Cu    0.00648   -0.00438   -0.00512
 24 Cu   -0.00672    0.00501    0.00687
 25 Cu    0.00280   -0.00464    0.02580
 26 Cu   -0.01593    0.01156   -0.00455
 27 Cu    0.00965   -0.00753    0.02880
 28 Cu   -0.00721   -0.00172    0.03238
 29 Cu   -0.00040    0.03572    0.00357
 30 Cu    0.00000   -0.03538   -0.00489
 31 Cu    0.02379    0.00663    0.00042
 32 Cu    0.00095    0.01201    0.02057
 33 Cu    0.01615   -0.01089    0.00435
 34 Cu   -0.00256    0.00519   -0.02371
 35 Cu    0.00670    0.00186   -0.00868
 36 Cu    0.01313    0.00162    0.01871
 37 Cu    0.00094    0.00551    0.00295
 38 Cu    0.01430   -0.01373   -0.00187
 39 Cu   -0.00652    0.01023    0.03402
 40 Cu    0.02710    0.00842   -0.00512
 41 Cu   -0.00647    0.02648    0.00069
 42 Cu    0.00395    0.03042   -0.01000
 43 Cu    0.01477   -0.01065   -0.03103
 44 Cu    0.01041   -0.00139   -0.02831
 45 Cu   -0.00073   -0.01579   -0.02554
 46 Cu   -0.00520   -0.00599    0.00552
 47 Cu   -0.00300   -0.01291    0.00441
 48 Cu   -0.00438    0.01076   -0.01832
 49 Cu    0.00629    0.00102    0.03086
 50 Cu    0.01751   -0.01081    0.02829
 51 Cu   -0.00838    0.02990   -0.00139
 52 Cu    0.00807    0.01226    0.00797
 53 Cu    0.00050    0.00241    0.02054
 54 Cl   -0.00636    0.00122   -0.04037
 55 Cl    0.00723   -0.00153    0.03780
 56 Cl   -0.00487    0.00007   -0.04374
 57 Cl    0.00376    0.00069    0.04000
 58 Cl   -0.00471   -0.02761   -0.01343
 59 Cl    0.00480    0.02723    0.00986
 60 Cl    0.01863   -0.03256    0.00573
 61 Cl   -0.01868    0.03329   -0.00952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.846661    1.871108    9.959509    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581331    0.544131   11.868975    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189873    0.524793   11.846756    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884169    1.843788   13.700524    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575947    0.539173   15.557125    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195966    0.523905   15.530177    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.897514    1.823565   17.403966    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.546542    0.564282   19.293103    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.162159    0.535984   19.217559    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559834    3.137093   11.831716    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571450    3.136948   15.551513    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.546422    3.197960   19.208440    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.086215    1.841366   10.000984    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.797741    0.507219   11.865936    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112838    1.836965   13.709650    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803186    0.526143   15.543291    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.095314    1.827531   17.423515    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.778393    0.529525   19.258821    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.465750    1.843978   10.034362    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.501958    4.452408    9.940494    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.197628    3.133103   11.841984    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796179    3.136850   11.847211    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501196    1.834918   13.710267    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495178    4.453734   13.693893    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195858    3.140927   15.555084    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808308    3.151404   15.545833    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.492836    1.826358   17.412453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.493475    4.461798   17.407385    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.189288    3.142420   19.309812    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.838605    3.087816   19.224213    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.852723    4.506625   10.025187    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.912621    7.064966    9.990714    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595912    5.766988   11.825870    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198166    5.768351   11.836910    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882700    4.443326   13.703217    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887786    7.068707   13.705289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578156    5.757847   15.539147    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189817    5.759921   15.538556    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894955    4.457760   17.401870    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.893167    7.087689   17.383051    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.604864    5.753274   19.248208    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.225078    5.750879   19.214825    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.145068    4.396430   10.040887    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.144494    7.030126    9.957462    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793654    5.770899   11.845517    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119618    4.457668   13.697501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115139    7.055585   13.691557    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806828    5.750993   15.548139    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131147    4.457669   17.417571    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109534    7.050563   17.380154    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.844258    5.723386   19.290934    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.528977    7.058556   10.032186    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495009    7.070845   13.718557    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501164    7.070012   17.402494    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.766400    4.076517   21.026536    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.925493    3.516752    8.223496    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.577244    2.214464   21.031422    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.113621    5.380506    8.218438    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.257654    6.916786   20.992292    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.434169    0.677201    8.257767    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.970269    0.378068    8.247372    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.720882    7.216355   21.002431    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:39:26 -4383.910786  -3.38
iter:   2 08:40:17 -4383.894516  -4.40  -3.11
iter:   3 08:41:12 -4383.894067c -5.02  -3.38
iter:   4 08:42:08 -4383.892091c -5.53  -3.42
iter:   5 08:43:12 -4383.891648c -4.92  -3.56
iter:   6 08:44:03 -4383.891237c -5.64  -3.86
iter:   7 08:45:00 -4383.891306c -5.87  -4.00
iter:   8 08:46:07 -4383.891256c -6.92  -4.13c
iter:   9 08:47:21 -4383.891177c -6.19  -4.28c
iter:  10 08:48:31 -4383.891170c -6.87  -4.51c
iter:  11 08:49:51 -4383.891155c -7.29  -4.56c
iter:  12 08:50:48 -4383.891152c -7.49c -4.65c

Converged after 12 iterations.

Dipole moment: (-20.212137, -37.298091, 0.000333) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +472.809976
Potential:     -507.994076
External:        +0.000000
XC:            -4347.622407
Entropy (-ST):   -0.580191
Local:           -0.794550
--------------------------
Free energy:   -4384.181248
Extrapolated:  -4383.891152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.70369    1.94120
  0   324     -0.58197    1.81438
  0   325     -0.43236    1.37294
  0   326     -0.32621    0.86197

  1   323     -0.60883    1.85492
  1   324     -0.53122    1.70948
  1   325     -0.37920    1.12535
  1   326     -0.32098    0.83643


Fermi level: -0.35399

No gap

Forces in eV/Ang:
  0 Cu   -0.01714    0.00356   -0.00629
  1 Cu   -0.00451   -0.00663   -0.01582
  2 Cu    0.00023    0.00090   -0.00979
  3 Cu    0.00233    0.01025   -0.00164
  4 Cu    0.00319    0.00603   -0.00391
  5 Cu   -0.00614   -0.00901    0.00098
  6 Cu   -0.00587   -0.01006    0.01578
  7 Cu   -0.01518    0.00574    0.00640
  8 Cu    0.00031   -0.01242   -0.00021
  9 Cu   -0.00852   -0.00191    0.00082
 10 Cu    0.00501    0.00887    0.00126
 11 Cu   -0.02336   -0.00380    0.00583
 12 Cu   -0.01818    0.00454    0.00184
 13 Cu    0.00300    0.00045   -0.01923
 14 Cu   -0.00945   -0.00378    0.00072
 15 Cu   -0.00504   -0.00987    0.00151
 16 Cu   -0.01023    0.00107   -0.00577
 17 Cu   -0.01725    0.00512    0.00081
 18 Cu   -0.00244   -0.01200   -0.00199
 19 Cu    0.00492    0.00191    0.00647
 20 Cu   -0.00330   -0.00628   -0.01934
 21 Cu   -0.00208    0.01471   -0.00513
 22 Cu   -0.00393   -0.00661    0.00251
 23 Cu    0.00407   -0.00670   -0.00204
 24 Cu   -0.00406    0.00699    0.00179
 25 Cu   -0.00480   -0.00154    0.00586
 26 Cu   -0.00395    0.01431   -0.00121
 27 Cu    0.00305    0.00622    0.01861
 28 Cu   -0.00488   -0.00179   -0.01018
 29 Cu    0.01648    0.00734    0.00388
 30 Cu   -0.01640   -0.00714   -0.00596
 31 Cu    0.01728   -0.00537   -0.00260
 32 Cu    0.01005   -0.00099    0.00530
 33 Cu    0.00386   -0.01426    0.00013
 34 Cu    0.00485    0.00160   -0.00615
 35 Cu    0.00503    0.00990   -0.00106
 36 Cu    0.00940    0.00384   -0.00081
 37 Cu    0.00378    0.00657   -0.00283
 38 Cu    0.00210   -0.01448    0.00440
 39 Cu   -0.00281   -0.00052    0.01828
 40 Cu    0.01838   -0.00443   -0.00443
 41 Cu    0.00254    0.01200    0.00006
 42 Cu    0.02281    0.00436   -0.00772
 43 Cu    0.01510   -0.00518   -0.00815
 44 Cu    0.00598    0.01038   -0.01685
 45 Cu   -0.00513   -0.00857   -0.00129
 46 Cu   -0.00350   -0.00585    0.00418
 47 Cu   -0.00230   -0.01009    0.00198
 48 Cu    0.00877    0.00195   -0.00112
 49 Cu    0.00452    0.00667    0.01479
 50 Cu    0.01727   -0.00398    0.00479
 51 Cu   -0.00022    0.01249   -0.00182
 52 Cu    0.00629    0.00920   -0.00097
 53 Cu   -0.00036   -0.00100    0.00910
 54 Cl   -0.00613    0.00596   -0.00426
 55 Cl    0.00603   -0.00553    0.00630
 56 Cl   -0.00504   -0.00558   -0.00312
 57 Cl    0.00526    0.00514    0.00542
 58 Cl   -0.01775   -0.01740    0.01349
 59 Cl    0.01759    0.01731   -0.01196
 60 Cl    0.00621   -0.01940   -0.01897
 61 Cl   -0.00585    0.01973    0.02049

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    70.802    70.801   0.5% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    292.328   292.328   1.9% ||
Hamiltonian:                               154.746     0.277   0.0% |
 Atomic:                                     2.132     0.403   0.0% |
  XC Correction:                             1.728     1.728   0.0% |
 Calculate atomic Hamiltonians:             26.983    26.983   0.2% |
 Communicate:                                5.864     5.864   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.083     0.083   0.0% |
 XC 3D grid:                               119.404    17.639   0.1% |
  VdW-DF integral:                         101.766     2.637   0.0% |
   Convolution:                              4.178     4.178   0.0% |
   FFT:                                      2.354     2.354   0.0% |
   gather:                                  52.814    52.814   0.3% |
   hmm1:                                     1.340     1.340   0.0% |
   hmm2:                                     3.543     3.543   0.0% |
   iFFT:                                     2.474     2.474   0.0% |
   potential:                               27.081     0.385   0.0% |
    collect:                                 4.028     4.028   0.0% |
    p1:                                     11.996    11.996   0.1% |
    p2:                                      5.264     5.264   0.0% |
    sum:                                     5.409     5.409   0.0% |
   splines:                                  5.344     5.344   0.0% |
LCAO initialization:                       262.766     0.532   0.0% |
 LCAO eigensolver:                          15.631     0.002   0.0% |
  Blacs Orbital Layouts:                     1.433     0.001   0.0% |
   General diagonalize:                      1.413     1.413   0.0% |
   Redistribute coefs:                       0.011     0.011   0.0% |
   Send coefs to domains:                    0.008     0.008   0.0% |
  Calculate projections:                     0.013     0.013   0.0% |
  Distribute overlap matrix:                13.874     0.001   0.0% |
   Scalapack redistribute:                   0.017     0.017   0.0% |
   blocked summation:                       13.856    13.856   0.1% |
  Potential matrix:                          0.162     0.162   0.0% |
  SparseAtomicCorrection:                    0.015     0.015   0.0% |
  Sum over cells:                            0.132     0.132   0.0% |
 LCAO to grid:                             244.263   244.263   1.6% ||
 Set positions (LCAO WFS):                   2.341     0.013   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.413     0.413   0.0% |
  Scalapack redistribute:                    0.025     0.025   0.0% |
  blocked summation:                         1.726     1.726   0.0% |
  mktci:                                     0.162     0.162   0.0% |
PWDescriptor:                                0.695     0.695   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                               14285.595   594.775   3.9% |-|
 Davidson:                               10215.366  2561.747  16.9% |------|
  Apply H:                                1078.783  1059.806   7.0% |--|
   HMM T:                                   18.977    18.977   0.1% |
  Subspace diag:                          1758.720     0.056   0.0% |
   calc_h_matrix:                         1317.990   263.323   1.7% ||
    Apply H:                              1054.667  1034.538   6.8% |--|
     HMM T:                                 20.129    20.129   0.1% |
   diagonalize:                             54.743    54.743   0.4% |
   rotate_psi:                             385.931   385.931   2.5% ||
  calc. matrices:                         3801.627  1761.528  11.6% |----|
   Apply H:                               2040.099  2002.851  13.2% |----|
    HMM T:                                  37.248    37.248   0.2% |
  diagonalize:                             309.577   309.577   2.0% ||
  rotate_psi:                              704.912   704.912   4.6% |-|
 Density:                                 1204.362     0.012   0.0% |
  Atomic density matrices:                   5.193     5.193   0.0% |
  Mix:                                     584.352   584.352   3.8% |-|
  Multipole moments:                         0.421     0.421   0.0% |
  Pseudo density:                          614.384   614.374   4.0% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                             2220.134     4.753   0.0% |
  Atomic:                                   38.784     6.904   0.0% |
   XC Correction:                           31.881    31.881   0.2% |
  Calculate atomic Hamiltonians:           477.176   477.176   3.1% ||
  Communicate:                              94.815    94.815   0.6% |
  Poisson:                                   1.570     1.570   0.0% |
  XC 3D grid:                             1603.036   227.122   1.5% ||
   VdW-DF integral:                       1375.914    51.208   0.3% |
    Convolution:                            81.141    81.141   0.5% |
    FFT:                                    42.946    42.946   0.3% |
    gather:                                585.591   585.591   3.9% |-|
    hmm1:                                   25.347    25.347   0.2% |
    hmm2:                                   62.552    62.552   0.4% |
    iFFT:                                   43.917    43.917   0.3% |
    potential:                             483.209     6.149   0.0% |
     collect:                               70.375    70.375   0.5% |
     p1:                                   216.285   216.285   1.4% ||
     p2:                                    87.180    87.180   0.6% |
     sum:                                  103.219   103.219   0.7% |
    splines:                                 0.003     0.003   0.0% |
 Orthonormalize:                            50.957     0.005   0.0% |
  calc_s_matrix:                             7.173     7.173   0.0% |
  inverse-cholesky:                          2.136     2.136   0.0% |
  projections:                              30.322    30.322   0.2% |
  rotate_psi_s:                             11.320    11.320   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     120.939   120.939   0.8% |
-------------------------------------------------------------------
Total:                                             15187.899 100.0%

Memory usage: 1.36 GiB
Date: Sun Oct  9 08:51:09 2022
