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

User:   thorkong@node024.cluster
Date:   Sun Oct  9 04:57:11 2022
Arch:   x86_64
Pid:    68565
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

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

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

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

Reference energy: -2556707.893378

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 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: 257.18 MiB
  Calculator: 885.52 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: 825.63 MiB
      Arrays psit_nG: 388.54 MiB
      Eigensolver: 418.15 MiB
      Projections: 1.69 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: 64
Number of atomic orbitals: 940
Number of bands in calculation: 403
Number of valence electrons: 664
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                    
                                    
                                    
                                    
               Cl         Cl        
                   Cl               
                       Cl           
          CuCl  Cu     Cu           
                                    
         Cu   CCu   CCu    Cu       
       Cu   CuCu   CCu   Cu         
                                    
          CCu   CuCu   CCu          
         Cu   CCu   CCu    Cu       
                                    
       Cu    CCu   CCu   Cu         
          CCu   CuCu   CCu          
                                    
         Cu   CCu   CuCu   Cu       
       Cu    CCu   CCu   Cu         
                                    
           Cu     Cu  ClCu          
           Cl                       
               Cl                   
        Cl         Cl               
                                    
                                    
                                    
                                    

Positions:
   0 Cu     1.901994    1.846706   10.034138    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570302    0.526646   11.829022    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208703    0.508690   11.864213    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878070    1.831240   13.690172    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.567094    0.536317   15.559951    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195023    0.524175   15.539117    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.877658    1.834498   17.411233    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.580759    0.534759   19.333259    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.190008    0.528954   19.223651    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.544162    3.144977   11.849827    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567493    3.128343   15.544485    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.589717    3.142916   19.303444    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.133691    1.836403    9.937606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.802258    0.516980   11.816259    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111323    1.820103   13.698178    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812582    0.511491   15.561934    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109259    1.823628   17.431826    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.801095    0.519517   19.336082    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.501494    1.853752   10.040290    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.483624    4.441714   10.037132    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194957    3.141350   11.887232    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.836213    3.140688   11.851213    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.513639    1.831178   13.711909    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.504723    4.454087   13.698208    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.186525    3.140185   15.552556    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.822982    3.145497   15.543272    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518036    1.818926   17.383649    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496288    4.452875   17.363886    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.207585    3.152470   19.214243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.806225    3.164205   19.207005    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.885008    4.429899   10.044373    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.890034    7.074780    9.915145    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.582086    5.770682   11.819579    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.173112    5.775306   11.867299    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.868303    4.448748   13.707554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878649    7.082737   13.689111    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579853    5.774122   15.552667    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.177607    5.763069   15.538872    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.855092    4.453543   17.399815    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888906    7.077237   17.435100    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.557536    5.757691   19.313552    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189820    5.740521   19.211126    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.101642    4.451613    9.948131    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.110489    7.059495    9.917939    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.813481    5.759839   11.839884    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.123698    4.465950   13.706244    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124074    7.057935   13.690960    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813205    5.762997   15.560784    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.147141    4.449199   17.401303    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120948    7.067563   17.422331    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.789231    5.747505   19.217151    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501158    7.065259   10.027682    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496205    7.070026   13.711606    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482549    7.085573   17.386711    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.487574    4.453425   21.542360    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.203879    3.140495    7.709001    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.216080    1.896817   21.579132    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.475104    5.696999    7.672401    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.149728    6.805799   21.620673    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.541721    0.788112    7.630945    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.922928    0.587464    7.670996    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.768623    7.006590   21.580487    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.840798    2.123190   21.623217    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.850496    5.470606    7.628339    ( 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 05:03:00 -4754.534216
iter:   2 05:03:56 -4620.064700  +0.81  -0.74
iter:   3 05:04:50 -4499.097262  -0.07  -0.97
iter:   4 05:05:42 -4463.086582  -1.40  -1.22
iter:   5 05:06:47 -4452.905867  -1.38  -1.39
iter:   6 05:07:43 -4452.202660  -2.19  -1.47
iter:   7 05:08:34 -4451.871651  -3.41  -1.48
iter:   8 05:09:25 -4451.193254  -2.07  -1.50
iter:   9 05:10:17 -4450.729600  -2.04  -1.61
iter:  10 05:11:09 -4452.192450  -2.42  -1.75
iter:  11 05:12:05 -4450.385606  -2.75  -1.77
iter:  12 05:13:09 -4450.742232  -2.15  -1.84
iter:  13 05:14:05 -4450.206297  -3.84  -1.90
iter:  14 05:14:57 -4448.946480  -2.99  -1.97
iter:  15 05:16:02 -4448.856250  -4.10  -2.26
iter:  16 05:16:55 -4448.852739c -3.34  -2.34
iter:  17 05:17:47 -4448.719357c -4.21  -2.37
iter:  18 05:18:40 -4448.691622c -4.46  -2.59
iter:  19 05:19:32 -4448.679770c -4.55  -2.72
iter:  20 05:20:25 -4448.679712c -4.21  -2.82
iter:  21 05:21:17 -4448.661399c -4.40  -2.82
iter:  22 05:22:09 -4448.659576c -5.50  -3.17
iter:  23 05:23:02 -4448.658797c -5.08  -3.24
iter:  24 05:23:56 -4448.656458c -5.78  -3.20
iter:  25 05:24:49 -4448.655907c -5.83  -3.35
iter:  26 05:25:41 -4448.657030c -6.00  -3.47
iter:  27 05:26:33 -4448.654963c -5.93  -3.48
iter:  28 05:27:28 -4448.655623c -6.29  -3.62
iter:  29 05:28:38 -4448.655798c -6.40  -3.73
iter:  30 05:29:49 -4448.655869c -6.29  -3.88
iter:  31 05:30:46 -4448.655193c -6.60  -4.06c
iter:  32 05:31:47 -4448.655324c -7.36  -4.25c
iter:  33 05:32:38 -4448.655263c -7.27  -4.30c
iter:  34 05:33:39 -4448.655455c -7.42c -4.38c

Converged after 34 iterations.

Dipole moment: (-9.270982, -34.694127, 0.000669) |e|*Ang

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

Kinetic:       +419.222271
Potential:     -464.846798
External:        +0.000000
XC:            -4401.684887
Entropy (-ST):   -0.929588
Local:           -0.881247
--------------------------
Free energy:   -4449.120249
Extrapolated:  -4448.655455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.53403    1.86237
  0   331     -1.51584    1.83714
  0   332     -1.40402    1.57333
  0   333     -1.29287    1.09643

  1   330     -1.42745    1.64671
  1   331     -1.40907    1.59003
  1   332     -1.37882    1.48266
  1   333     -1.28396    1.05210


Fermi level: -1.27353

No gap

Forces in eV/Ang:
  0 Cu   -0.05425   -0.13254   -0.96912
  1 Cu   -0.01601   -0.01932   -0.09549
  2 Cu   -0.02697    0.01439   -0.16713
  3 Cu   -0.00236   -0.01808    0.04906
  4 Cu    0.00975   -0.03070   -0.06507
  5 Cu   -0.01269    0.00315   -0.01327
  6 Cu   -0.01158   -0.01968    0.11208
  7 Cu   -0.04694   -0.11710    0.70905
  8 Cu   -0.00437   -0.00927    1.02100
  9 Cu    0.04040   -0.01208   -0.18407
 10 Cu    0.02675    0.03930   -0.02572
 11 Cu   -0.05749   -0.13694    0.59240
 12 Cu   -0.06146   -0.14221   -0.57811
 13 Cu    0.04771   -0.02895   -0.09808
 14 Cu    0.01448    0.03122    0.03118
 15 Cu    0.00125    0.02560   -0.05889
 16 Cu    0.05168   -0.02791    0.09337
 17 Cu    0.05349    0.11547    0.70287
 18 Cu    0.06582   -0.10932   -1.01403
 19 Cu    0.05845    0.10913   -0.96566
 20 Cu   -0.00342   -0.00045   -0.19159
 21 Cu   -0.03572    0.01059   -0.18611
 22 Cu   -0.01581   -0.01018    0.00671
 23 Cu    0.00780    0.00544    0.06724
 24 Cu   -0.00782   -0.00522   -0.06770
 25 Cu   -0.02394   -0.02795    0.00204
 26 Cu   -0.03782    0.01361    0.17506
 27 Cu    0.00332    0.00065    0.19187
 28 Cu   -0.05831   -0.10852    0.96446
 29 Cu    0.07801   -0.12758    1.01391
 30 Cu   -0.07823    0.12866   -1.01368
 31 Cu   -0.05370   -0.11581   -0.70577
 32 Cu   -0.05222    0.02818   -0.09389
 33 Cu    0.03791   -0.01336   -0.17504
 34 Cu    0.02375    0.02815   -0.00241
 35 Cu   -0.00127   -0.02529    0.05844
 36 Cu   -0.01430   -0.03089   -0.03139
 37 Cu    0.01579    0.01046   -0.00671
 38 Cu    0.03574   -0.01051    0.18613
 39 Cu   -0.04744    0.02913    0.09746
 40 Cu    0.06141    0.14296    0.57693
 41 Cu   -0.06650    0.10914    1.01403
 42 Cu    0.05725    0.13608   -0.59322
 43 Cu    0.04671    0.11785   -0.71203
 44 Cu    0.01196    0.01990   -0.11214
 45 Cu   -0.02681   -0.03941    0.02535
 46 Cu   -0.00976    0.03102    0.06482
 47 Cu    0.00212    0.01814   -0.04974
 48 Cu   -0.04046    0.01244    0.18416
 49 Cu    0.01553    0.01966    0.09524
 50 Cu    0.05439    0.13222    0.96771
 51 Cu    0.00408    0.00976   -1.02361
 52 Cu    0.01253   -0.00281    0.01322
 53 Cu    0.02694   -0.01430    0.16741
 54 Cl    0.00320    0.00367   -1.63467
 55 Cl   -0.00328   -0.00369    1.63414
 56 Cl    0.01663    0.07744   -1.77172
 57 Cl   -0.01635   -0.07737    1.77320
 58 Cl    0.29491   -0.31545   -1.61942
 59 Cl   -0.29444    0.31483    1.62017
 60 Cl    0.01153    0.08222    1.77797
 61 Cl   -0.01162   -0.08233   -1.77640
 62 Cl   -0.29906    0.31621   -1.60748
 63 Cl    0.29875   -0.31597    1.60801

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                    
                                    
                                    
                                    
               Cl         Cl        
                   Cl               
                       Cl           
          CuCl  Cu     Cu           
         Cu                         
              CCu   CCu    Cu       
       Cu   CuCu   CCu   Cu         
                                    
          CCu   CuCu   CCu          
         Cu   CCu   CCu    Cu       
                                    
       Cu    CCu   CCu   Cu         
          CCu   CuCu   CCu          
                                    
         Cu   CCu   CuCu   Cu       
       Cu    CCu   CCu              
                         Cu         
           Cu     Cu  ClCu          
           Cl                       
               Cl                   
        Cl         Cl               
                                    
                                    
                                    
                                    

Positions:
   0 Cu     1.896569    1.833452    9.937226    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.568701    0.524714   11.819473    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206006    0.510129   11.847500    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877834    1.829432   13.695078    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.568069    0.533247   15.553444    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193754    0.524490   15.537790    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.876500    1.832530   17.422441    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576065    0.523049   19.404164    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189571    0.528027   19.325751    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548202    3.143769   11.831420    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570168    3.132273   15.541913    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.583968    3.129222   19.362684    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.127545    1.822182    9.879795    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807029    0.514085   11.806451    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112771    1.823225   13.701296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812707    0.514051   15.556045    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114427    1.820837   17.441163    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806444    0.531064   19.406369    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.508076    1.842820    9.938887    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.489469    4.452627    9.940566    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194615    3.141305   11.868073    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.832641    3.141747   11.832602    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.512058    1.830160   13.712580    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505503    4.454631   13.704932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185743    3.139663   15.545786    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.820588    3.142702   15.543476    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.514254    1.820287   17.401155    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496620    4.452940   17.383073    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.201754    3.141618   19.310689    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.814026    3.151447   19.308396    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.877185    4.442765    9.943005    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.884664    7.063199    9.844568    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576864    5.773500   11.810190    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.176903    5.773970   11.849795    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.870678    4.451563   13.707313    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878522    7.080208   13.694955    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578423    5.771033   15.549528    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.179186    5.764115   15.538201    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.858666    4.452492   17.418428    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884162    7.080150   17.444846    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.563677    5.771987   19.371245    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183170    5.751435   19.312529    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.107367    4.465221    9.888809    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115160    7.071280    9.846736    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.814677    5.761829   11.828670    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121017    4.462009   13.708779    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.123098    7.061037   13.697442    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813417    5.764811   15.555810    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.143095    4.450443   17.419719    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.122501    7.069529   17.431855    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.794670    5.760727   19.313922    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501566    7.066235    9.925321    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497458    7.069745   13.712928    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.485243    7.084143   17.403452    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.487894    4.453792   21.378893    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.203551    3.140126    7.872415    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.217743    1.904561   21.401960    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.473469    5.689262    7.849721    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.179219    6.774254   21.458731    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.512277    0.819595    7.792962    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.924081    0.595686    7.848793    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.767461    6.998357   21.402847    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.810892    2.154811   21.462469    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.880371    5.439009    7.789140    ( 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 05:35:19 -4585.700307  -0.63
iter:   2 05:36:22 -4494.990641  -0.24  -0.97
iter:   3 05:37:14 -4457.702516  -1.30  -1.47
iter:   4 05:38:26 -4456.310668  -2.89  -1.88
iter:   5 05:39:18 -4455.510960  -2.38  -1.93
iter:   6 05:40:11 -4453.548182  -1.98  -1.98
iter:   7 05:41:03 -4453.259446  -2.90  -2.31
iter:   8 05:41:56 -4453.108369  -3.48  -2.33
iter:   9 05:42:59 -4453.157469c -3.02  -2.50
iter:  10 05:44:08 -4453.053219c -3.67  -2.69
iter:  11 05:45:11 -4453.044803c -4.45  -2.87
iter:  12 05:46:03 -4453.068327c -3.53  -2.91
iter:  13 05:46:55 -4453.067823c -4.52  -3.04
iter:  14 05:47:47 -4453.042345c -4.28  -3.21
iter:  15 05:48:39 -4453.037484c -4.72  -3.36
iter:  16 05:49:31 -4453.036370c -4.36  -3.40
iter:  17 05:50:23 -4453.034930c -5.02  -3.56
iter:  18 05:51:34 -4453.034451c -5.24  -3.58
iter:  19 05:52:33 -4453.033076c -5.75  -3.78
iter:  20 05:53:26 -4453.033613c -6.81  -3.98
iter:  21 05:54:18 -4453.033609c -6.23  -4.05c
iter:  22 05:55:10 -4453.034001c -6.60  -4.18c
iter:  23 05:56:01 -4453.033947c -7.47c -4.33c

Converged after 23 iterations.

Dipole moment: (-11.740125, -34.347977, -0.001462) |e|*Ang

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

Kinetic:       +423.714625
Potential:     -469.322061
External:        +0.000000
XC:            -4406.146399
Entropy (-ST):   -0.657732
Local:           -0.951245
--------------------------
Free energy:   -4453.362813
Extrapolated:  -4453.033947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.34359    1.92504
  0   331     -1.25519    1.82774
  0   332     -1.10773    1.41662
  0   333     -0.97260    0.77204

  1   330     -1.16961    1.63694
  1   331     -1.11078    1.42913
  1   332     -1.04462    1.12735
  1   333     -0.95695    0.69928


Fermi level: -1.01901

No gap

Forces in eV/Ang:
  0 Cu   -0.02508   -0.03841   -0.69418
  1 Cu    0.04211   -0.02912   -0.21697
  2 Cu   -0.02434    0.02866   -0.26524
  3 Cu    0.00650    0.00292   -0.05822
  4 Cu    0.01536   -0.01174    0.04248
  5 Cu   -0.00473    0.00692    0.06415
  6 Cu    0.04165   -0.03206    0.22213
  7 Cu   -0.05350   -0.11489    0.52685
  8 Cu   -0.00221   -0.00395    0.67794
  9 Cu    0.05235   -0.00889   -0.28242
 10 Cu    0.01044    0.02238    0.06359
 11 Cu   -0.05829   -0.07514    0.42457
 12 Cu   -0.06057   -0.07729   -0.40974
 13 Cu   -0.01405    0.00194   -0.17651
 14 Cu    0.00211    0.02172   -0.05891
 15 Cu   -0.01234    0.01520    0.04658
 16 Cu   -0.01029    0.00068    0.17217
 17 Cu    0.05773    0.11582    0.52014
 18 Cu    0.03953   -0.03709   -0.76154
 19 Cu    0.02475    0.02867   -0.69315
 20 Cu   -0.00396   -0.00034   -0.36360
 21 Cu   -0.04907    0.00527   -0.28340
 22 Cu   -0.01136    0.01086   -0.08149
 23 Cu   -0.00161   -0.00714   -0.04697
 24 Cu    0.00162    0.00726    0.04884
 25 Cu   -0.01494   -0.00340    0.08588
 26 Cu   -0.02911    0.02996    0.26932
 27 Cu    0.00388    0.00064    0.36236
 28 Cu   -0.02458   -0.02858    0.69144
 29 Cu    0.04572   -0.04773    0.76261
 30 Cu   -0.04616    0.04795   -0.76423
 31 Cu   -0.05782   -0.11598   -0.52063
 32 Cu    0.00972   -0.00005   -0.17271
 33 Cu    0.02920   -0.02946   -0.26964
 34 Cu    0.01489    0.00361   -0.08415
 35 Cu    0.01192   -0.01496   -0.04480
 36 Cu   -0.00191   -0.02160    0.06115
 37 Cu    0.01124   -0.01070    0.08326
 38 Cu    0.04908   -0.00488    0.28343
 39 Cu    0.01431   -0.00193    0.17584
 40 Cu    0.06037    0.07776    0.41177
 41 Cu   -0.03972    0.03770    0.75959
 42 Cu    0.05813    0.07455   -0.42454
 43 Cu    0.05317    0.11525   -0.52719
 44 Cu   -0.04142    0.03240   -0.22209
 45 Cu   -0.01060   -0.02206   -0.06127
 46 Cu   -0.01505    0.01199   -0.04037
 47 Cu   -0.00678   -0.00264    0.06004
 48 Cu   -0.05251    0.00890    0.28206
 49 Cu   -0.04249    0.02942    0.21621
 50 Cu    0.02492    0.03901    0.69236
 51 Cu    0.00194    0.00427   -0.68019
 52 Cu    0.00466   -0.00656   -0.06210
 53 Cu    0.02415   -0.02864    0.26514
 54 Cl   -0.00264    0.00632   -1.69225
 55 Cl    0.00269   -0.00651    1.69447
 56 Cl    0.05209    0.05879   -1.61197
 57 Cl   -0.05212   -0.05879    1.61393
 58 Cl    0.18121   -0.17478   -1.59742
 59 Cl   -0.18071    0.17512    1.59952
 60 Cl    0.04168    0.06153    1.61552
 61 Cl   -0.04170   -0.06132   -1.61369
 62 Cl   -0.18374    0.17683   -1.59164
 63 Cl    0.18336   -0.17727    1.59362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                    
                                    
                                    
                                    
               Cl         Cl        
                   Cl               
                       Cl           
          CuCl  Cu     Cu           
         Cu   CCu   CCu    Cu       
       Cu           Cu              
             CCu   Cu    Cu         
          CCu   CuCu   CCu          
                                    
         Cu   CCu   CCu    Cu       
       Cu    CCu   CCu   Cu         
                                    
          CCu   CuCu   CCu          
         Cu    Cu   CCu             
              Cu           Cu       
       Cu    CCu   CCu   Cu         
           Cu     Cu  ClCu          
           Cl                       
               Cl                   
        Cl         Cl               
                                    
                                    
                                    
                                    

Positions:
   0 Cu     1.890473    1.818559    9.828330    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.566902    0.522543   11.808744    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.202976    0.511745   11.828721    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877568    1.827400   13.700591    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569164    0.529797   15.546133    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192328    0.524843   15.536299    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.875200    1.830318   17.435035    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.570791    0.509891   19.483838    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189080    0.526985   19.440477    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.552741    3.142412   11.810738    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573174    3.136689   15.539023    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.577508    3.113835   19.429249    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.120640    1.806203    9.814836    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812391    0.510833   11.795430    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114399    1.826733   13.704800    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812847    0.516929   15.549428    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120234    1.817701   17.451655    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812455    0.544038   19.485347    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515472    1.830536    9.824946    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496038    4.464889    9.832059    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194230    3.141255   11.846544    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.828628    3.142938   11.811690    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510281    1.829017   13.713334    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.506379    4.455243   13.712487    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184864    3.139077   15.538180    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817899    3.139562   15.543705    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.510005    1.821817   17.420825    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496994    4.453014   17.404633    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195203    3.129424   19.419061    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.822793    3.137112   19.422325    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.868395    4.457223    9.829102    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878630    7.050185    9.765264    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.570996    5.776667   11.799641    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181163    5.772470   11.830126    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.873346    4.454727   13.707042    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878379    7.077366   13.701521    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576816    5.767562   15.546001    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180959    5.765290   15.537447    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862683    4.451310   17.439343    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.878831    7.083424   17.455797    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.570578    5.788051   19.436072    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.175698    5.763698   19.426471    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.113800    4.480511    9.822152    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120409    7.084521    9.766728    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.816020    5.764065   11.816070    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118004    4.457580   13.711627    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.122001    7.064522   13.704725    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813654    5.766849   15.550222    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.138548    4.451840   17.440412    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.124246    7.071738   17.442557    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.800782    5.775583   19.422660    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.502025    7.067332    9.810302    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498865    7.069430   13.714414    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.488270    7.082536   17.422264    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.488254    4.454204   21.195213    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.203182    3.139712    8.056037    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.219611    1.913263   21.202879    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.471632    5.680567    8.048968    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.212356    6.738808   21.276763    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.479192    0.854972    7.975014    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.925376    0.604925    8.048575    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.766156    6.989105   21.203241    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.777289    2.190341   21.281842    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.913940    5.403506    7.969826    ( 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 05:57:25 -4605.958819  -0.48
iter:   2 05:58:23 -4484.214426  -0.26  -0.98
iter:   3 05:59:14 -4457.466654  -1.44  -1.56
iter:   4 06:00:13 -4456.939809  -2.86  -1.98
iter:   5 06:01:12 -4457.552582  -2.42  -2.03
iter:   6 06:02:06 -4456.196128  -2.10  -2.06
iter:   7 06:03:04 -4455.776929  -2.97  -2.42
iter:   8 06:04:24 -4455.742497  -3.33  -2.60
iter:   9 06:05:30 -4455.734606c -3.64  -2.74
iter:  10 06:06:28 -4455.727779c -3.65  -2.84
iter:  11 06:07:21 -4455.748559c -4.15  -2.96
iter:  12 06:08:13 -4455.735623c -4.52  -3.03
iter:  13 06:09:13 -4455.716528c -3.97  -3.25
iter:  14 06:10:06 -4455.716748c -4.69  -3.39
iter:  15 06:10:59 -4455.718243c -5.12  -3.48
iter:  16 06:11:51 -4455.716189c -5.33  -3.58
iter:  17 06:12:57 -4455.715641c -5.90  -3.84
iter:  18 06:13:59 -4455.715319c -5.79  -3.88
iter:  19 06:15:03 -4455.715175c -5.57  -3.88
iter:  20 06:16:00 -4455.715247c -5.90  -3.97
iter:  21 06:16:53 -4455.715189c -7.10  -4.09c
iter:  22 06:17:45 -4455.715107c -6.46  -4.16c
iter:  23 06:18:38 -4455.715229c -5.90  -4.22c
iter:  24 06:19:31 -4455.715218c -7.02  -4.31c
iter:  25 06:20:30 -4455.715188c -7.14  -4.37c
iter:  26 06:21:24 -4455.715112c -6.73  -4.55c
iter:  27 06:22:16 -4455.715107c -8.08c -4.78c

Converged after 27 iterations.

Dipole moment: (-14.911815, -33.953800, -0.001272) |e|*Ang

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

Kinetic:       +465.118847
Potential:     -503.171064
External:        +0.000000
XC:            -4416.352287
Entropy (-ST):   -0.572585
Local:           -1.024309
--------------------------
Free energy:   -4456.001399
Extrapolated:  -4455.715107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.74476    1.92203
  0   331     -0.64857    1.80808
  0   332     -0.52386    1.46046
  0   333     -0.36093    0.69343

  1   330     -0.57942    1.65022
  1   331     -0.49144    1.32370
  1   332     -0.42263    0.99175
  1   333     -0.39302    0.84495


Fermi level: -0.42428

No gap

Forces in eV/Ang:
  0 Cu    0.07428    0.19182    0.24075
  1 Cu    0.08088   -0.04167   -0.29953
  2 Cu   -0.01935    0.03977   -0.34186
  3 Cu    0.01155    0.02339   -0.16076
  4 Cu    0.01842    0.00707    0.13801
  5 Cu    0.00249    0.01025    0.13540
  6 Cu    0.07585   -0.04422    0.29544
  7 Cu   -0.00755   -0.10702   -0.07899
  8 Cu    0.00171    0.00428   -0.25871
  9 Cu    0.04983   -0.00561   -0.36914
 10 Cu   -0.00709    0.00396    0.14034
 11 Cu   -0.03563    0.13581   -0.10122
 12 Cu   -0.03525    0.13788    0.11306
 13 Cu   -0.06259    0.02328   -0.23205
 14 Cu   -0.01012    0.01036   -0.13955
 15 Cu   -0.02254    0.00465    0.13742
 16 Cu   -0.05825    0.01916    0.22890
 17 Cu    0.00762    0.10975   -0.07871
 18 Cu   -0.13910    0.20462    0.34132
 19 Cu   -0.07320   -0.17900    0.22643
 20 Cu   -0.00254   -0.00075   -0.47853
 21 Cu   -0.04933    0.00064   -0.37049
 22 Cu   -0.00377    0.02905   -0.16109
 23 Cu   -0.00787   -0.01808   -0.15423
 24 Cu    0.00782    0.01840    0.15462
 25 Cu   -0.00209    0.01964    0.15856
 26 Cu   -0.01894    0.04102    0.34363
 27 Cu    0.00252    0.00112    0.47671
 28 Cu    0.07204    0.17777   -0.22464
 29 Cu   -0.15326    0.20935   -0.35622
 30 Cu    0.15444   -0.21040    0.35812
 31 Cu   -0.00772   -0.10938    0.08054
 32 Cu    0.05794   -0.01867   -0.23055
 33 Cu    0.01901   -0.04036   -0.34362
 34 Cu    0.00186   -0.01923   -0.15827
 35 Cu    0.02231   -0.00442   -0.13769
 36 Cu    0.00984   -0.01033    0.13974
 37 Cu    0.00388   -0.02901    0.16128
 38 Cu    0.04918   -0.00025    0.37051
 39 Cu    0.06258   -0.02311    0.23011
 40 Cu    0.03524   -0.13716   -0.11101
 41 Cu    0.13871   -0.20341   -0.34018
 42 Cu    0.03528   -0.13653    0.10109
 43 Cu    0.00709    0.10655    0.08112
 44 Cu   -0.07598    0.04466   -0.29593
 45 Cu    0.00718   -0.00340   -0.13968
 46 Cu   -0.01827   -0.00689   -0.13792
 47 Cu   -0.01163   -0.02319    0.16080
 48 Cu   -0.05002    0.00573    0.36867
 49 Cu   -0.08095    0.04187    0.29800
 50 Cu   -0.07364   -0.18952   -0.23812
 51 Cu   -0.00160   -0.00459    0.26427
 52 Cu   -0.00259   -0.01000   -0.13489
 53 Cu    0.01910   -0.03968    0.34190
 54 Cl    0.00075    0.00226   -0.71372
 55 Cl   -0.00069   -0.00232    0.71241
 56 Cl   -0.19552   -0.03346   -0.34576
 57 Cl    0.19681    0.03452    0.34101
 58 Cl   -0.17743    0.23286   -0.37524
 59 Cl    0.17742   -0.23295    0.37261
 60 Cl   -0.21554   -0.04232    0.33059
 61 Cl    0.21405    0.04186   -0.33616
 62 Cl    0.18892   -0.23553   -0.35643
 63 Cl   -0.18941    0.23613    0.35267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.897100    1.835883    9.827729    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.575316    0.517441   11.773275    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.200106    0.516502   11.786621    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878768    1.829459   13.684347    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571453    0.529716   15.559439    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192247    0.526054   15.550761    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883186    1.824926   17.470517    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.568657    0.494908   19.494920    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189147    0.527196   19.440553    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559324    3.141461   11.765178    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573141    3.138216   15.553680    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572006    3.124900   19.434648    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115068    1.817349    9.811130    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806863    0.512577   11.767281    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113693    1.828737   13.690382    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810412    0.518150   15.562842    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115292    1.819023   17.479329    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.814779    0.559274   19.496288    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.502067    1.849908    9.834111    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.489646    4.448318    9.829985    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193856    3.141161   11.788792    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.822230    3.143302   11.765927    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509427    1.831916   13.695874    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505734    4.453414   13.697464    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185503    3.140947   15.553233    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817004    3.140936   15.561131    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506877    1.826689   17.463339    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497362    4.453155   17.462193    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.201471    3.145877   19.421297    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808176    3.156494   19.411523    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.883135    4.437757    9.840118    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.876290    7.034980    9.754443    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575891    5.775407   11.771772    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.184301    5.767677   11.787613    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874211    4.453403   13.689637    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880788    7.076178   13.688064    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577496    5.765570   15.560435    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.181824    5.762403   15.554927    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.869066    4.450990   17.485109    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884365    7.081703   17.483717    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576147    5.777005   19.439968    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189042    5.744453   19.417430    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.119258    4.469343    9.816714    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.122486    7.099473    9.755797    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.808030    5.769511   11.780532    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118045    4.456110   13.697032    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119727    7.064630   13.691421    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812439    5.764814   15.566451    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131943    4.452813   17.485922    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.115811    7.076872   17.477852    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.794229    5.758503   19.423510    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501964    7.067102    9.810762    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498930    7.068256   13.700006    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491112    7.077791   17.464376    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.488425    4.454553   21.071534    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.203015    3.139355    8.179558    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.198656    1.911754   21.115693    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.492736    5.682195    8.135675    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.201128    6.755537   21.190585    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.490432    0.838217    8.060924    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.902086    0.602578    8.134273    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.789280    6.991399   21.116975    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.789660    2.173342   21.198059    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.901507    5.420577    8.053213    ( 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 06:24:02 -4507.136831  -0.81
iter:   2 06:25:03 -4461.268383  -0.95  -1.30
iter:   3 06:26:28 -4457.208583  -2.63  -2.09
iter:   4 06:27:38 -4456.688454  -3.16  -2.32
iter:   5 06:28:44 -4456.505759  -2.78  -2.36
iter:   6 06:29:53 -4456.260840  -2.95  -2.48
iter:   7 06:30:45 -4456.232592c -4.26  -2.88
iter:   8 06:31:38 -4456.212789c -3.42  -2.95
iter:   9 06:32:30 -4456.216775c -4.37  -3.13
iter:  10 06:33:23 -4456.202639c -3.82  -3.20
iter:  11 06:34:16 -4456.201190c -5.51  -3.55
iter:  12 06:35:08 -4456.200843c -5.75  -3.58
iter:  13 06:36:04 -4456.200305c -5.40  -3.64
iter:  14 06:36:56 -4456.199706c -5.71  -3.70
iter:  15 06:37:51 -4456.199650c -6.49  -4.09c
iter:  16 06:38:44 -4456.199714c -5.90  -4.16c
iter:  17 06:39:39 -4456.199754c -6.79  -4.29c
iter:  18 06:40:35 -4456.199662c -6.74  -4.37c
iter:  19 06:41:29 -4456.199639c -7.37  -4.42c
iter:  20 06:43:03 -4456.199630c -7.16  -4.47c
iter:  21 06:44:32 -4456.199623c -7.24  -4.61c
iter:  22 06:45:26 -4456.199629c -7.73c -4.90c

Converged after 22 iterations.

Dipole moment: (-13.974749, -34.040488, -0.000249) |e|*Ang

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

Kinetic:       +485.052901
Potential:     -518.883919
External:        +0.000000
XC:            -4421.042259
Entropy (-ST):   -0.559969
Local:           -1.046367
--------------------------
Free energy:   -4456.479614
Extrapolated:  -4456.199629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.53578    1.91794
  0   331     -0.45168    1.81950
  0   332     -0.34709    1.55968
  0   333     -0.14173    0.62483

  1   330     -0.38570    1.67801
  1   331     -0.29833    1.37014
  1   332     -0.21828    0.98830
  1   333     -0.21109    0.95239


Fermi level: -0.22062

No gap

Forces in eV/Ang:
  0 Cu   -0.00584    0.09664    0.47706
  1 Cu    0.02128   -0.03298   -0.15366
  2 Cu   -0.00126    0.01083   -0.15794
  3 Cu    0.01354    0.02480   -0.12604
  4 Cu    0.01797    0.01113    0.10738
  5 Cu    0.00111    0.00897    0.08579
  6 Cu    0.01812   -0.03360    0.15336
  7 Cu    0.03010   -0.06314   -0.22598
  8 Cu    0.00290    0.00041   -0.46781
  9 Cu   -0.02297   -0.01986   -0.17268
 10 Cu    0.00259    0.00387    0.11880
 11 Cu   -0.02541    0.14713   -0.19095
 12 Cu   -0.01794    0.14968    0.19987
 13 Cu   -0.02627    0.00166   -0.10971
 14 Cu   -0.00147    0.00880   -0.11450
 15 Cu   -0.02055   -0.00267    0.10335
 16 Cu   -0.02510   -0.00044    0.11241
 17 Cu   -0.02987    0.07099   -0.21917
 18 Cu   -0.08036    0.12391    0.61189
 19 Cu    0.00505   -0.08556    0.47320
 20 Cu    0.00037   -0.00018   -0.16458
 21 Cu    0.02139    0.01749   -0.17501
 22 Cu   -0.01371    0.03310   -0.11312
 23 Cu   -0.00990   -0.01872   -0.12758
 24 Cu    0.00968    0.01885    0.12856
 25 Cu   -0.01293    0.02653    0.11553
 26 Cu   -0.00078    0.01131    0.16082
 27 Cu   -0.00031    0.00051    0.16480
 28 Cu   -0.00496    0.08625   -0.47427
 29 Cu   -0.09369    0.13105   -0.61282
 30 Cu    0.09297   -0.13027    0.60959
 31 Cu    0.03012   -0.07109    0.21724
 32 Cu    0.02494    0.00073   -0.11347
 33 Cu    0.00059   -0.01085   -0.16111
 34 Cu    0.01294   -0.02632   -0.11420
 35 Cu    0.02030    0.00296   -0.10203
 36 Cu    0.00146   -0.00861    0.11594
 37 Cu    0.01340   -0.03282    0.11383
 38 Cu   -0.02158   -0.01703    0.17461
 39 Cu    0.02602   -0.00142    0.10917
 40 Cu    0.01798   -0.14987   -0.19862
 41 Cu    0.08137   -0.12461   -0.61497
 42 Cu    0.02517   -0.14662    0.19065
 43 Cu   -0.03074    0.06258    0.22456
 44 Cu   -0.01819    0.03365   -0.15463
 45 Cu   -0.00262   -0.00344   -0.11761
 46 Cu   -0.01792   -0.01086   -0.10607
 47 Cu   -0.01356   -0.02429    0.12778
 48 Cu    0.02264    0.02008    0.17209
 49 Cu   -0.02128    0.03331    0.15219
 50 Cu    0.00484   -0.09691   -0.47827
 51 Cu   -0.00288   -0.00040    0.46892
 52 Cu   -0.00120   -0.00861   -0.08484
 53 Cu    0.00117   -0.01059    0.15747
 54 Cl    0.01411   -0.00373    0.00072
 55 Cl   -0.01430    0.00408   -0.00091
 56 Cl   -0.23064   -0.07096    0.17785
 57 Cl    0.23026    0.07142   -0.17889
 58 Cl   -0.18638    0.24223    0.12910
 59 Cl    0.18502   -0.24062   -0.12924
 60 Cl   -0.24676   -0.07952   -0.17816
 61 Cl    0.24719    0.08006    0.17704
 62 Cl    0.19259   -0.23951    0.12942
 63 Cl   -0.19136    0.23814   -0.12977

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.901941    1.861644    9.898076    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.584076    0.510182   11.731183    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198305    0.520967   11.740349    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881261    1.834131   13.657110    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575070    0.531430   15.582607    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192509    0.527933   15.571434    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891202    1.817392   17.512338    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571390    0.478472   19.465610    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189601    0.527532   19.370160    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560708    3.138611   11.714942    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573030    3.139183   15.578582    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.565920    3.152234   19.407152    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.109876    1.845119    9.840680    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799103    0.514447   11.735654    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112802    1.830748   13.666078    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806225    0.518329   15.585517    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108030    1.820328   17.511006    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812112    0.576845   19.467775    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.482015    1.880015    9.928051    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.484818    4.424752    9.898774    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193683    3.141079   11.730922    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.820722    3.145476   11.715299    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507429    1.838053   13.669925    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.503986    4.449813   13.670649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187221    3.144589   15.580193    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815188    3.145469   15.587212    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505111    1.831303   17.510131    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497539    4.453306   17.519947    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.206219    3.169432   19.352516    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.785502    3.187723   19.316309    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.905816    4.406544    9.935100    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878977    7.017426    9.782856    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.583107    5.774177   11.739838    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.186050    5.763169   11.740787    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876009    4.448928   13.663734    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884929    7.076053   13.665520    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578366    5.763587   15.584924    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183793    5.756305   15.580974    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.870540    4.448901   17.535692    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.892095    7.079877   17.515125    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.581343    5.749272   19.410720    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.209179    5.714357   19.323216    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.125287    4.442008    9.844161    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.119641    7.115810    9.785089    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.799998    5.777086   11.738523    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118160    4.455237   13.672320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116128    7.062963   13.668414    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809935    5.760219   15.593893    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130505    4.455701   17.536052    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.107042    7.084189   17.519649    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.789321    5.732889   19.353217    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501519    7.066746    9.881708    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498650    7.066440   13.679486    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492882    7.073362   17.510598    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.490170    4.454308   21.007490    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.201252    3.139638    8.243475    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.156158    1.901135   21.100684    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.535291    5.692953    8.150197    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.166700    6.800806   21.168277    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.524701    0.793129    8.083014    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.856089    0.590276    8.148091    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.835211    7.003728   21.102596    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.825701    2.128191   21.177321    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.865571    5.465614    8.073619    ( 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 06:46:50 -4472.216376  -0.95
iter:   2 06:47:43 -4458.400275  -1.71  -1.67
iter:   3 06:48:35 -4457.384736  -2.60  -2.04
iter:   4 06:49:38 -4456.773479  -1.91  -2.12
iter:   5 06:50:43 -4456.692509  -3.30  -2.48
iter:   6 06:51:36 -4456.464982c -3.27  -2.53
iter:   7 06:52:29 -4456.450361c -3.40  -2.71
iter:   8 06:53:22 -4456.461543c -3.86  -2.89
iter:   9 06:54:26 -4456.427565c -3.67  -3.06
iter:  10 06:55:23 -4456.426931c -4.50  -3.24
iter:  11 06:56:16 -4456.425484c -4.93  -3.35
iter:  12 06:57:07 -4456.425862c -5.26  -3.52
iter:  13 06:58:00 -4456.424253c -5.30  -3.56
iter:  14 06:58:52 -4456.424123c -6.50  -3.91
iter:  15 06:59:45 -4456.423857c -5.79  -3.98
iter:  16 07:00:38 -4456.423811c -6.59  -4.17c
iter:  17 07:01:32 -4456.423807c -6.93  -4.33c
iter:  18 07:02:26 -4456.423820c -7.11  -4.44c
iter:  19 07:03:19 -4456.423837c -7.20  -4.49c
iter:  20 07:04:12 -4456.423837c -7.55c -4.51c

Converged after 20 iterations.

Dipole moment: (-11.354140, -34.446149, 0.000672) |e|*Ang

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

Kinetic:       +484.196080
Potential:     -518.150323
External:        +0.000000
XC:            -4421.190346
Entropy (-ST):   -0.559887
Local:           -0.999305
--------------------------
Free energy:   -4456.703781
Extrapolated:  -4456.423837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.61561    1.91213
  0   331     -0.55128    1.83918
  0   332     -0.45344    1.62259
  0   333     -0.22076    0.59118

  1   330     -0.48633    1.71320
  1   331     -0.41540    1.49225
  1   332     -0.31107    1.01738
  1   333     -0.28792    0.90191


Fermi level: -0.30760

No gap

Forces in eV/Ang:
  0 Cu   -0.19857   -0.25149   -0.05539
  1 Cu   -0.07977   -0.00412    0.10534
  2 Cu    0.01631   -0.04593    0.18622
  3 Cu    0.00268    0.00701   -0.01869
  4 Cu    0.00760    0.00688    0.00590
  5 Cu   -0.00213    0.00459   -0.02212
  6 Cu   -0.07866   -0.00140   -0.09267
  7 Cu    0.02395   -0.00651    0.00738
  8 Cu   -0.00024   -0.00540    0.05058
  9 Cu   -0.12556   -0.03892    0.22449
 10 Cu    0.01070    0.00326    0.02033
 11 Cu   -0.03477   -0.05432    0.06847
 12 Cu   -0.02542   -0.05358   -0.06737
 13 Cu    0.04233   -0.03096    0.09360
 14 Cu    0.00775    0.00478   -0.01482
 15 Cu   -0.00682   -0.00303   -0.00089
 16 Cu    0.03971   -0.02764   -0.08399
 17 Cu   -0.02097    0.01525    0.01365
 18 Cu    0.19784   -0.26653   -0.12510
 19 Cu    0.19580    0.24604   -0.04055
 20 Cu    0.00703    0.00033    0.46744
 21 Cu    0.12275    0.04373    0.22000
 22 Cu   -0.01217    0.01800    0.00083
 23 Cu   -0.00133   -0.00359   -0.02622
 24 Cu    0.00124    0.00389    0.02662
 25 Cu   -0.01306    0.01443    0.00468
 26 Cu    0.01320   -0.04787   -0.18117
 27 Cu   -0.00707   -0.00028   -0.46317
 28 Cu   -0.19470   -0.24447    0.03966
 29 Cu    0.20690   -0.26600    0.14595
 30 Cu   -0.20762    0.26670   -0.14917
 31 Cu    0.02139   -0.01511   -0.01160
 32 Cu   -0.03966    0.02769    0.08655
 33 Cu   -0.01398    0.04787    0.18400
 34 Cu    0.01285   -0.01408   -0.00467
 35 Cu    0.00672    0.00341    0.00088
 36 Cu   -0.00779   -0.00440    0.01500
 37 Cu    0.01198   -0.01766   -0.00062
 38 Cu   -0.12290   -0.04346   -0.21778
 39 Cu   -0.04269    0.03104   -0.09068
 40 Cu    0.02580    0.05309    0.06462
 41 Cu   -0.19731    0.26549    0.12295
 42 Cu    0.03445    0.05528   -0.07095
 43 Cu   -0.02426    0.00615   -0.00467
 44 Cu    0.07907    0.00086    0.09571
 45 Cu   -0.01079   -0.00304   -0.02021
 46 Cu   -0.00777   -0.00653   -0.00589
 47 Cu   -0.00286   -0.00657    0.01863
 48 Cu    0.12528    0.03943   -0.22205
 49 Cu    0.07945    0.00460   -0.10187
 50 Cu    0.19734    0.24952    0.05408
 51 Cu   -0.00016    0.00598   -0.05384
 52 Cu    0.00203   -0.00417    0.02185
 53 Cu   -0.01600    0.04654   -0.18353
 54 Cl    0.01415   -0.00054    0.11385
 55 Cl   -0.01434    0.00094   -0.11301
 56 Cl    0.06571   -0.02297   -0.15060
 57 Cl   -0.06677    0.02334    0.15340
 58 Cl    0.18548   -0.16224   -0.26862
 59 Cl   -0.18564    0.16235    0.26851
 60 Cl    0.05870   -0.02590    0.17064
 61 Cl   -0.05764    0.02604   -0.16732
 62 Cl   -0.18537    0.16391   -0.29109
 63 Cl    0.18591   -0.16410    0.29158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.900412    1.853508    9.875860    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581309    0.512474   11.744476    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198874    0.519557   11.754962    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880474    1.832656   13.665712    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573927    0.530889   15.575290    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192426    0.527340   15.564905    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888670    1.819772   17.499130    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.570527    0.483662   19.474867    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189458    0.527426   19.392391    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560271    3.139511   11.730807    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573065    3.138878   15.570718    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567842    3.143602   19.415836    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.111516    1.836349    9.831348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.801553    0.513856   11.745642    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113084    1.830113   13.673754    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807547    0.518272   15.578356    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110323    1.819916   17.501002    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812954    0.571296   19.476779    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.488348    1.870507    9.898384    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.486343    4.432195    9.877050    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193738    3.141105   11.749198    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.821199    3.144790   11.731288    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508060    1.836115   13.678120    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.504538    4.450950   13.679117    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.186679    3.143439   15.571679    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815761    3.144038   15.578975    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505669    1.829846   17.495353    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497483    4.453258   17.501707    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.204720    3.161993   19.374238    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.792663    3.177860   19.346378    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.898653    4.416401    9.905104    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878128    7.022969    9.773883    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580828    5.774565   11.749923    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.185498    5.764593   11.755575    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875441    4.450341   13.671915    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883621    7.076093   13.672640    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578091    5.764213   15.577190    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183171    5.758231   15.572748    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.870074    4.449561   17.519717    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889654    7.080454   17.505206    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.579702    5.758031   19.419957    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.202820    5.723862   19.352969    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123383    4.450640    9.835493    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120540    7.110651    9.775838    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.802535    5.774694   11.751790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118123    4.455513   13.680124    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117265    7.063490   13.675680    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810726    5.761670   15.585227    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130959    4.454789   17.520220    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109811    7.081878   17.506449    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.790871    5.740978   19.375416    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501659    7.066858    9.859303    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498738    7.067014   13.685967    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492323    7.074761   17.496001    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.489619    4.454385   21.027716    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.201809    3.139549    8.223289    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.169579    1.904488   21.105424    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.521852    5.689556    8.145611    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.177573    6.786509   21.175322    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.513878    0.807368    8.076037    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.870615    0.594161    8.143727    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.820706    6.999834   21.107137    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.814319    2.142450   21.183870    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.876920    5.451391    8.067174    ( 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 07:05:35 -4458.091717  -1.98
iter:   2 07:06:37 -4456.667272  -2.79  -2.20
iter:   3 07:07:34 -4456.556194  -3.35  -2.52
iter:   4 07:08:27 -4456.506521c -3.08  -2.65
iter:   5 07:09:21 -4456.498264c -4.39  -3.00
iter:   6 07:10:13 -4456.485065c -4.02  -3.07
iter:   7 07:11:05 -4456.490207c -4.47  -3.29
iter:   8 07:11:57 -4456.484499c -5.16  -3.46
iter:   9 07:12:55 -4456.481153c -4.70  -3.56
iter:  10 07:13:48 -4456.481454c -5.04  -3.67
iter:  11 07:14:52 -4456.480914c -5.90  -3.91
iter:  12 07:15:53 -4456.480773c -6.43  -3.94
iter:  13 07:16:46 -4456.480671c -6.12  -3.99
iter:  14 07:17:38 -4456.480659c -6.44  -4.08c
iter:  15 07:18:45 -4456.480637c -7.54c -4.33c

Converged after 15 iterations.

Dipole moment: (-12.120879, -34.316531, -0.000112) |e|*Ang

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

Kinetic:       +483.283283
Potential:     -517.510129
External:        +0.000000
XC:            -4420.977782
Entropy (-ST):   -0.559883
Local:           -0.996067
--------------------------
Free energy:   -4456.760579
Extrapolated:  -4456.480637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.58976    1.91422
  0   331     -0.51907    1.83339
  0   332     -0.41862    1.60242
  0   333     -0.19467    0.60070

  1   330     -0.45342    1.70184
  1   331     -0.37719    1.45402
  1   332     -0.28110    1.00932
  1   333     -0.26387    0.92331


Fermi level: -0.27924

No gap

Forces in eV/Ang:
  0 Cu   -0.14128   -0.14183    0.11670
  1 Cu   -0.04441   -0.01451    0.01906
  2 Cu    0.01052   -0.02507    0.06786
  3 Cu    0.00662    0.01420   -0.04297
  4 Cu    0.01170    0.00923    0.03303
  5 Cu   -0.00136    0.00707    0.00586
  6 Cu   -0.04464   -0.01237   -0.01036
  7 Cu    0.02708   -0.02418   -0.07265
  8 Cu    0.00079   -0.00370   -0.12253
  9 Cu   -0.08658   -0.03155    0.08660
 10 Cu    0.00943    0.00447    0.04602
 11 Cu   -0.03148    0.01509   -0.01945
 12 Cu   -0.02303    0.01633    0.02187
 13 Cu    0.01878   -0.01930    0.02743
 14 Cu    0.00505    0.00789   -0.03965
 15 Cu   -0.01171   -0.00251    0.02726
 16 Cu    0.01755   -0.01759   -0.01946
 17 Cu   -0.02487    0.03264   -0.06602
 18 Cu    0.11865   -0.14543    0.10232
 19 Cu    0.13855    0.14112    0.12686
 20 Cu    0.00449    0.00066    0.23729
 21 Cu    0.08404    0.03421    0.08320
 22 Cu   -0.01339    0.02520   -0.02667
 23 Cu   -0.00385   -0.00939   -0.04800
 24 Cu    0.00380    0.00961    0.05053
 25 Cu   -0.01417    0.01960    0.03253
 26 Cu    0.00849   -0.02563   -0.06345
 27 Cu   -0.00454   -0.00050   -0.23391
 28 Cu   -0.13774   -0.13967   -0.12848
 29 Cu    0.12081   -0.14323   -0.08530
 30 Cu   -0.12151    0.14390    0.08262
 31 Cu    0.02513   -0.03286    0.06598
 32 Cu   -0.01759    0.01793    0.02147
 33 Cu   -0.00904    0.02578    0.06526
 34 Cu    0.01401   -0.01935   -0.03003
 35 Cu    0.01147    0.00294   -0.02463
 36 Cu   -0.00498   -0.00765    0.04242
 37 Cu    0.01314   -0.02488    0.02877
 38 Cu   -0.08417   -0.03381   -0.08066
 39 Cu   -0.01908    0.01924   -0.02480
 40 Cu    0.02313   -0.01692   -0.02453
 41 Cu   -0.11797    0.14446   -0.10375
 42 Cu    0.03130   -0.01401    0.01637
 43 Cu   -0.02740    0.02393    0.07331
 44 Cu    0.04489    0.01218    0.01234
 45 Cu   -0.00957   -0.00406   -0.04356
 46 Cu   -0.01172   -0.00900   -0.03038
 47 Cu   -0.00686   -0.01372    0.04583
 48 Cu    0.08626    0.03187   -0.08400
 49 Cu    0.04421    0.01483   -0.01637
 50 Cu    0.14005    0.14030   -0.11884
 51 Cu   -0.00108    0.00415    0.11753
 52 Cu    0.00128   -0.00667   -0.00398
 53 Cu   -0.01040    0.02552   -0.06619
 54 Cl    0.01444   -0.00136    0.08518
 55 Cl   -0.01463    0.00175   -0.08690
 56 Cl   -0.02219   -0.03715   -0.05655
 57 Cl    0.02119    0.03768    0.05604
 58 Cl    0.07992   -0.04910   -0.16878
 59 Cl   -0.08040    0.04949    0.16650
 60 Cl   -0.03125   -0.04114    0.06948
 61 Cl    0.03229    0.04126   -0.06962
 62 Cl   -0.07877    0.05166   -0.18671
 63 Cl    0.07954   -0.05206    0.18495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.886904    1.842040    9.893432    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.577883    0.510255   11.741715    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.199685    0.517575   11.756536    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881382    1.834535   13.658600    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575471    0.531959   15.580976    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192313    0.528243   15.567695    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.885144    1.817734   17.502737    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.573390    0.479400   19.465440    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189576    0.527093   19.374185    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.551942    3.136090   11.733820    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573989    3.139446   15.577879    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.564011    3.147749   19.411708    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.108601    1.840660    9.835940    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.802588    0.512149   11.744834    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113485    1.831129   13.667286    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805947    0.518073   15.583426    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111296    1.818318   17.502597    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810323    0.576506   19.468077    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.498123    1.859087    9.916759    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.499586    4.443803    9.895459    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194161    3.141162   11.766246    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.829270    3.148401   11.733921    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506534    1.839243   13.672713    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.503986    4.449651   13.671576    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187223    3.144764   15.579487    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814173    3.146425   15.584975    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506273    1.827825   17.494276    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497055    4.453225   17.484981    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.191547    3.150523   19.355673    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.802398    3.166756   19.329544    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.888854    4.427570    9.921660    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.880786    7.017740    9.782580    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579847    5.776205   11.748502    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.184838    5.766640   11.756831    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877011    4.447986   13.666180    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885193    7.076341   13.667842    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577694    5.763224   15.583951    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184670    5.755138   15.578374    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.861987    4.445997   17.517335    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888586    7.082160   17.506252    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582628    5.753667   19.415129    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.193116    5.735191   19.334434    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.127189    4.446598    9.839306    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117634    7.114879    9.785338    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.806084    5.776718   11.748366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117186    4.454995   13.673228    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115721    7.062447   13.670273    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809793    5.759845   15.592641    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139253    4.458246   17.517458    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.113215    7.084135   17.509450    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.804254    5.752315   19.357645    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501512    7.067233    9.877074    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498842    7.066157   13.683380    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491520    7.076790   17.494591    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.491208    4.454243   21.026960    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.200199    3.139733    8.223856    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.163195    1.899840   21.095803    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.528147    5.694272    8.155123    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.182335    6.785916   21.153843    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.509056    0.808014    8.097259    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.862956    0.588947    8.154489    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.828456    7.005061   21.096294    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.809846    2.143299   21.160806    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.881476    5.450497    8.090019    ( 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 07:20:09 -4456.726847  -2.45
iter:   2 07:21:01 -4456.629996  -3.84  -2.61
iter:   3 07:21:53 -4456.573790c -3.23  -2.72
iter:   4 07:22:46 -4456.572156c -3.83  -2.96
iter:   5 07:23:38 -4456.553175c -4.79  -3.07
iter:   6 07:24:31 -4456.547206c -3.91  -3.24
iter:   7 07:25:23 -4456.545743c -5.44  -3.54
iter:   8 07:26:15 -4456.543178c -4.87  -3.63
iter:   9 07:27:07 -4456.543067c -6.12  -3.82
iter:  10 07:28:00 -4456.542871c -5.83  -3.95
iter:  11 07:28:52 -4456.542957c -6.13  -4.08c
iter:  12 07:29:45 -4456.542927c -6.85  -4.20c
iter:  13 07:30:37 -4456.542847c -6.68  -4.28c
iter:  14 07:31:43 -4456.542835c -6.43  -4.42c
iter:  15 07:32:38 -4456.542842c -7.34  -4.59c
iter:  16 07:33:30 -4456.542811c -7.08  -4.67c
iter:  17 07:34:41 -4456.542812c -8.32c -4.88c

Converged after 17 iterations.

Dipole moment: (-12.731219, -34.358727, 0.000629) |e|*Ang

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

Kinetic:       +484.722206
Potential:     -518.577346
External:        +0.000000
XC:            -4421.413709
Entropy (-ST):   -0.560256
Local:           -0.993835
--------------------------
Free energy:   -4456.822940
Extrapolated:  -4456.542812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.59466    1.91765
  0   331     -0.52394    1.83976
  0   332     -0.42362    1.61612
  0   333     -0.19263    0.58951

  1   330     -0.45625    1.70738
  1   331     -0.37579    1.44593
  1   332     -0.28062    1.00373
  1   333     -0.25345    0.86866


Fermi level: -0.27987

No gap

Forces in eV/Ang:
  0 Cu   -0.03242   -0.02654    0.05613
  1 Cu   -0.04704   -0.01265    0.06529
  2 Cu    0.00338   -0.01350    0.09778
  3 Cu   -0.01044   -0.00880    0.00052
  4 Cu   -0.00173    0.00335   -0.00843
  5 Cu    0.00018    0.00211   -0.01923
  6 Cu   -0.04733   -0.01257   -0.05707
  7 Cu    0.02965    0.01594   -0.05474
  8 Cu   -0.00075   -0.00185   -0.06039
  9 Cu   -0.03757   -0.01788    0.09103
 10 Cu   -0.00149   -0.00819   -0.00506
 11 Cu   -0.01415   -0.00384   -0.00550
 12 Cu   -0.01217   -0.00371    0.00772
 13 Cu    0.02551   -0.01794    0.06590
 14 Cu   -0.00019   -0.00839    0.01281
 15 Cu   -0.00001   -0.00035   -0.01531
 16 Cu    0.02134   -0.01671   -0.06043
 17 Cu   -0.02740   -0.01307   -0.05123
 18 Cu   -0.01307    0.00207    0.08224
 19 Cu    0.03322    0.02609    0.05791
 20 Cu    0.00072    0.00098    0.12171
 21 Cu    0.03913    0.01898    0.08791
 22 Cu    0.00784   -0.00092    0.01166
 23 Cu    0.00874    0.01129   -0.00644
 24 Cu   -0.00891   -0.01085    0.00740
 25 Cu    0.00830   -0.00269   -0.00670
 26 Cu    0.00476   -0.01480   -0.09466
 27 Cu   -0.00096   -0.00078   -0.12285
 28 Cu   -0.03320   -0.02586   -0.05707
 29 Cu   -0.01353    0.00675   -0.08307
 30 Cu    0.01332   -0.00696    0.08178
 31 Cu    0.02732    0.01322    0.05367
 32 Cu   -0.02138    0.01637    0.06074
 33 Cu   -0.00488    0.01484    0.09453
 34 Cu   -0.00849    0.00318    0.00745
 35 Cu   -0.00005    0.00056    0.01580
 36 Cu   -0.00002    0.00882   -0.01208
 37 Cu   -0.00796    0.00115   -0.01079
 38 Cu   -0.03932   -0.01894   -0.08755
 39 Cu   -0.02559    0.01844   -0.06525
 40 Cu    0.01213    0.00394   -0.00926
 41 Cu    0.01288   -0.00177   -0.08343
 42 Cu    0.01406    0.00386    0.00390
 43 Cu   -0.02958   -0.01614    0.05765
 44 Cu    0.04709    0.01246    0.05754
 45 Cu    0.00145    0.00844    0.00584
 46 Cu    0.00151   -0.00304    0.00891
 47 Cu    0.01035    0.00911    0.00000
 48 Cu    0.03767    0.01838   -0.09067
 49 Cu    0.04704    0.01297   -0.06453
 50 Cu    0.03220    0.02675   -0.05533
 51 Cu    0.00058    0.00221    0.06038
 52 Cu   -0.00027   -0.00184    0.01939
 53 Cu   -0.00365    0.01384   -0.09784
 54 Cl    0.00661    0.00292   -0.08443
 55 Cl   -0.00655   -0.00277    0.08655
 56 Cl   -0.01007   -0.03542   -0.05529
 57 Cl    0.00986    0.03558    0.05713
 58 Cl    0.05915   -0.02672   -0.08674
 59 Cl   -0.05921    0.02697    0.08793
 60 Cl   -0.02120   -0.03958    0.06687
 61 Cl    0.02133    0.03990   -0.06496
 62 Cl   -0.05074    0.02339   -0.09028
 63 Cl    0.05075   -0.02344    0.09122

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.874666    1.833487    9.916525    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.568914    0.506333   11.747538    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.200489    0.514661   11.769657    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880314    1.834417   13.652722    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576308    0.533189   15.584416    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192289    0.529236   15.567659    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.876016    1.813898   17.498737    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.580018    0.478291   19.449853    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189544    0.526626   19.350076    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.541430    3.131038   11.746224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574248    3.138502   15.582850    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.559027    3.151353   19.407156    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.104499    1.844402    9.841300    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806814    0.508367   11.752663    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113606    1.830466   13.664034    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804753    0.517960   15.585356    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114838    1.814755   17.496096    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.804210    0.578688   19.453517    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.499549    1.855723    9.946483    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.511825    4.452507    9.919165    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194486    3.141349   11.790545    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.839903    3.153681   11.745567    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506862    1.841238   13.669652    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505027    4.450567   13.664366    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.186149    3.143940   15.587011    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814550    3.147574   15.589200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507188    1.824682   17.481995    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496687    4.453091   17.460653    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.179342    3.141931   19.332027    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.803525    3.164411   19.300388    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.887659    4.429916    9.950438    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.886901    7.015574    9.797539    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576289    5.779741   11.755126    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.183872    5.769812   11.769184    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876590    4.446941   13.662236    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886357    7.076521   13.666149    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577538    5.763976   15.587494    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184306    5.753205   15.581705    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.851310    4.440757   17.505881    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884328    7.086029   17.498638    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.586729    5.749940   19.409411    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191702    5.738559   19.304408    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.132140    4.443051    9.843418    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.110986    7.115930    9.801448    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.815183    5.780532   11.752527    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116914    4.456016   13.668543    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114849    7.061288   13.667074    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810832    5.760051   15.598782    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.149759    4.463405   17.505239    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.122171    7.088136   17.503859    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816384    5.760847   19.334587    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501501    7.067782    9.900993    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498844    7.065241   13.683563    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.490673    7.079790   17.481544    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.493296    4.454646   21.004634    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.198107    3.139381    8.246425    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.154712    1.890693   21.077602    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.536552    5.703494    8.173533    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.192363    6.784397   21.123662    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.498975    0.809616    8.127483    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.851637    0.578669    8.175138    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.839840    7.015399   21.075874    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.801512    2.144402   21.129344    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.889863    5.449354    8.121492    ( 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 07:36:10 -4457.036862  -2.26
iter:   2 07:37:03 -4456.669241  -3.21  -2.47
iter:   3 07:37:55 -4456.630922  -3.86  -2.73
iter:   4 07:38:55 -4456.638170c -3.83  -2.80
iter:   5 07:39:48 -4456.606077c -3.67  -2.87
iter:   6 07:40:41 -4456.596481c -4.38  -3.24
iter:   7 07:41:45 -4456.597593c -4.84  -3.39
iter:   8 07:42:51 -4456.597551c -5.94  -3.55
iter:   9 07:43:57 -4456.596022c -5.05  -3.65
iter:  10 07:45:03 -4456.595891c -6.01  -3.88
iter:  11 07:46:06 -4456.595776c -6.06  -3.99
iter:  12 07:47:09 -4456.595700c -6.64  -4.07c
iter:  13 07:48:27 -4456.595645c -6.39  -4.18c
iter:  14 07:49:20 -4456.595643c -6.90  -4.30c
iter:  15 07:50:12 -4456.595666c -6.64  -4.40c
iter:  16 07:51:05 -4456.595649c -7.09  -4.56c
iter:  17 07:51:58 -4456.595644c -7.83c -4.67c

Converged after 17 iterations.

Dipole moment: (-13.824993, -34.469459, 0.000356) |e|*Ang

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

Kinetic:       +489.297296
Potential:     -522.159621
External:        +0.000000
XC:            -4422.483468
Entropy (-ST):   -0.559667
Local:           -0.970018
--------------------------
Free energy:   -4456.875477
Extrapolated:  -4456.595644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.58553    1.92004
  0   331     -0.51626    1.84630
  0   332     -0.41807    1.63634
  0   333     -0.17997    0.58759

  1   330     -0.44525    1.71037
  1   331     -0.36009    1.43180
  1   332     -0.26296    0.97646
  1   333     -0.22215    0.77623


Fermi level: -0.26767

No gap

Forces in eV/Ang:
  0 Cu    0.02881    0.03412    0.02991
  1 Cu   -0.02167    0.00065    0.08709
  2 Cu   -0.01068    0.00175    0.09866
  3 Cu   -0.01918   -0.02013    0.05789
  4 Cu   -0.01109   -0.00402   -0.05981
  5 Cu   -0.00009   -0.00020   -0.05025
  6 Cu   -0.02209   -0.00099   -0.08396
  7 Cu    0.00709    0.02509   -0.04616
  8 Cu   -0.00222    0.00066   -0.02990
  9 Cu    0.01601    0.00071    0.06818
 10 Cu   -0.00819   -0.01153   -0.06921
 11 Cu   -0.01040   -0.01416   -0.01435
 12 Cu   -0.01373   -0.01509    0.01686
 13 Cu    0.00774    0.00031    0.07238
 14 Cu   -0.00643   -0.01252    0.07062
 15 Cu    0.00936    0.00435   -0.06299
 16 Cu    0.00378    0.00051   -0.07037
 17 Cu   -0.00604   -0.02647   -0.04621
 18 Cu   -0.07324    0.06980    0.07736
 19 Cu   -0.02569   -0.03493    0.02334
 20 Cu   -0.00043   -0.00003    0.03696
 21 Cu   -0.01316   -0.00170    0.06723
 22 Cu    0.02008   -0.01226    0.05815
 23 Cu    0.01689    0.01995    0.06074
 24 Cu   -0.01728   -0.01972   -0.06045
 25 Cu    0.02058   -0.01214   -0.05778
 26 Cu   -0.00898   -0.00035   -0.09742
 27 Cu    0.00025    0.00029   -0.03797
 28 Cu    0.02550    0.03470   -0.02346
 29 Cu   -0.07477    0.07429   -0.08278
 30 Cu    0.07484   -0.07476    0.08465
 31 Cu    0.00580    0.02668    0.04931
 32 Cu   -0.00385   -0.00126    0.07002
 33 Cu    0.00899    0.00014    0.09649
 34 Cu   -0.02052    0.01240    0.05799
 35 Cu   -0.00937   -0.00423    0.06304
 36 Cu    0.00622    0.01301   -0.07038
 37 Cu   -0.02034    0.01271   -0.05775
 38 Cu    0.01327    0.00143   -0.06853
 39 Cu   -0.00771    0.00063   -0.07279
 40 Cu    0.01362    0.01584   -0.01687
 41 Cu    0.07292   -0.06905   -0.07640
 42 Cu    0.01037    0.01344    0.01448
 43 Cu   -0.00675   -0.02492    0.04899
 44 Cu    0.02170    0.00092    0.08388
 45 Cu    0.00812    0.01169    0.06973
 46 Cu    0.01086    0.00426    0.05974
 47 Cu    0.01927    0.02058   -0.05824
 48 Cu   -0.01608   -0.00031   -0.06946
 49 Cu    0.02157   -0.00022   -0.08730
 50 Cu   -0.02866   -0.03333   -0.02969
 51 Cu    0.00218   -0.00047    0.03202
 52 Cu   -0.00007    0.00039    0.05023
 53 Cu    0.01045   -0.00135   -0.09943
 54 Cl    0.00241    0.00380   -0.12375
 55 Cl   -0.00225   -0.00374    0.12542
 56 Cl    0.00235   -0.02170   -0.03226
 57 Cl   -0.00194    0.02171    0.03360
 58 Cl    0.03657   -0.00329   -0.01326
 59 Cl   -0.03600    0.00263    0.01462
 60 Cl   -0.01141   -0.02627    0.03789
 61 Cl    0.01077    0.02664   -0.03676
 62 Cl   -0.02511   -0.00172   -0.00941
 63 Cl    0.02435    0.00263    0.01004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.860368    1.823493    9.943505    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.558434    0.501752   11.754341    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.201429    0.511255   11.784987    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879066    1.834280   13.645855    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577286    0.534625   15.588434    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192262    0.530397   15.567616    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.865351    1.809416   17.494063    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.587761    0.476994   19.431642    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189506    0.526079   19.321909    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.529148    3.125135   11.760716    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574550    3.137400   15.588658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.553204    3.155564   19.401837    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.099706    1.848773    9.847561    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.811751    0.503948   11.761811    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113747    1.829691   13.660235    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803358    0.517829   15.587610    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118976    1.810592   17.488501    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.797068    0.581237   19.436506    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.501214    1.851792    9.981211    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.526124    4.462677    9.946861    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194866    3.141568   11.818934    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.852327    3.159850   11.759172    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507245    1.843569   13.666076    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.506243    4.451638   13.655942    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184893    3.142978   15.595802    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814990    3.148916   15.594136    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.508257    1.821010   17.467645    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496257    4.452933   17.432229    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.165081    3.131891   19.304400    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.804842    3.161670   19.266322    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.886263    4.432658    9.984061    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.894046    7.013043    9.815015    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572132    5.783873   11.762866    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.182744    5.773518   11.783617    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876099    4.445720   13.657627    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887717    7.076731   13.664170    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577356    5.764854   15.591633    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183880    5.750947   15.585596    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.838835    4.434634   17.492498    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.879352    7.090549   17.489742    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.591521    5.745586   19.402729    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.190049    5.742494   19.269327    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.137924    4.438908    9.848222    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.103220    7.117158    9.820270    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.825814    5.784988   11.757389    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116597    4.457208   13.663069    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113829    7.059933   13.663336    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812047    5.760291   15.605957    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.162033    4.469433   17.490963    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.132634    7.092810   17.497327    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.830556    5.770817   19.307647    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501487    7.068424    9.928939    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498847    7.064170   13.683777    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.489683    7.083294   17.466301    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.495736    4.455117   20.978548    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.195663    3.138969    8.272795    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.144802    1.880006   21.056337    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.546371    5.714269    8.195043    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.204079    6.782623   21.088401    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.487196    0.811488    8.162795    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.838412    0.566660    8.199264    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.853140    7.027478   21.052018    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.791776    2.145691   21.092585    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.899663    5.448018    8.158263    ( 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 07:53:22 -4457.192742  -2.13
iter:   2 07:54:15 -4456.705155  -3.08  -2.40
iter:   3 07:55:07 -4456.657686  -3.72  -2.66
iter:   4 07:56:18 -4456.661421c -3.87  -2.73
iter:   5 07:57:32 -4456.622683c -3.46  -2.79
iter:   6 07:58:39 -4456.611032c -4.30  -3.19
iter:   7 07:59:44 -4456.612244c -4.64  -3.32
iter:   8 08:00:38 -4456.612299c -5.76  -3.49
iter:   9 08:01:43 -4456.610087c -4.88  -3.58
iter:  10 08:02:36 -4456.609986c -5.96  -3.81
iter:  11 08:03:33 -4456.609784c -6.10  -3.91
iter:  12 08:04:25 -4456.609796c -6.39  -4.02c
iter:  13 08:05:28 -4456.609682c -6.08  -4.07c
iter:  14 08:06:25 -4456.609659c -6.96  -4.29c
iter:  15 08:07:32 -4456.609657c -6.46  -4.40c
iter:  16 08:08:26 -4456.609652c -7.20  -4.56c
iter:  17 08:09:19 -4456.609652c -7.80c -4.63c

Converged after 17 iterations.

Dipole moment: (-15.123564, -34.596344, -0.000201) |e|*Ang

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

Kinetic:       +495.169808
Potential:     -526.758543
External:        +0.000000
XC:            -4423.802221
Entropy (-ST):   -0.558761
Local:           -0.939316
--------------------------
Free energy:   -4456.889032
Extrapolated:  -4456.609652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.57476    1.92244
  0   331     -0.50747    1.85345
  0   332     -0.41172    1.65838
  0   333     -0.16861    0.59834

  1   330     -0.43263    1.71360
  1   331     -0.34206    1.41500
  1   332     -0.24286    0.94572
  1   333     -0.19617    0.71990


Fermi level: -0.25373

No gap

Forces in eV/Ang:
  0 Cu    0.10195    0.10648   -0.00179
  1 Cu    0.01040    0.01766    0.11254
  2 Cu   -0.02708    0.02314    0.09603
  3 Cu   -0.02982   -0.03412    0.12848
  4 Cu   -0.02203   -0.01335   -0.12558
  5 Cu   -0.00062   -0.00243   -0.09056
  6 Cu    0.00968    0.01441   -0.11634
  7 Cu   -0.01773    0.03336   -0.03527
  8 Cu   -0.00382    0.00349    0.00803
  9 Cu    0.08776    0.02335    0.03479
 10 Cu   -0.01605   -0.01666   -0.15061
 11 Cu   -0.00526   -0.02271   -0.02324
 12 Cu   -0.01589   -0.02506    0.02638
 13 Cu   -0.01582    0.02276    0.07842
 14 Cu   -0.01469   -0.01804    0.14391
 15 Cu    0.02048    0.01106   -0.12383
 16 Cu   -0.01925    0.02184   -0.08080
 17 Cu    0.01711   -0.04022   -0.04021
 18 Cu   -0.14255    0.15008    0.06894
 19 Cu   -0.09600   -0.10756   -0.01700
 20 Cu   -0.00178   -0.00112   -0.07255
 21 Cu   -0.08363   -0.02669    0.03677
 22 Cu    0.03500   -0.02519    0.11582
 23 Cu    0.02751    0.03102    0.14323
 24 Cu   -0.02814   -0.03106   -0.14389
 25 Cu    0.03509   -0.02347   -0.12044
 26 Cu   -0.02495    0.02032   -0.09617
 27 Cu    0.00165    0.00148    0.07347
 28 Cu    0.09585    0.10681    0.01860
 29 Cu   -0.14561    0.15492   -0.07748
 30 Cu    0.14617   -0.15577    0.08428
 31 Cu   -0.01774    0.04035    0.04137
 32 Cu    0.01925   -0.02303    0.07994
 33 Cu    0.02509   -0.02087    0.09538
 34 Cu   -0.03472    0.02346    0.12010
 35 Cu   -0.02045   -0.01105    0.12358
 36 Cu    0.01450    0.01855   -0.14415
 37 Cu   -0.03544    0.02591   -0.11588
 38 Cu    0.08422    0.02612   -0.04008
 39 Cu    0.01593   -0.02140   -0.07985
 40 Cu    0.01564    0.02632   -0.02382
 41 Cu    0.14193   -0.14881   -0.06303
 42 Cu    0.00537    0.02121    0.02601
 43 Cu    0.01865   -0.03255    0.03520
 44 Cu   -0.01022   -0.01436    0.11588
 45 Cu    0.01590    0.01675    0.15085
 46 Cu    0.02181    0.01345    0.12505
 47 Cu    0.03012    0.03472   -0.12976
 48 Cu   -0.08819   -0.02309   -0.03813
 49 Cu   -0.01047   -0.01719   -0.11377
 50 Cu   -0.10150   -0.10526    0.00329
 51 Cu    0.00397   -0.00359   -0.00601
 52 Cu    0.00039    0.00251    0.09052
 53 Cu    0.02693   -0.02266   -0.09641
 54 Cl   -0.00220    0.00506   -0.18029
 55 Cl    0.00247   -0.00510    0.18023
 56 Cl    0.02016   -0.00490   -0.00837
 57 Cl   -0.01911    0.00480    0.00815
 58 Cl    0.01219    0.01808    0.07020
 59 Cl   -0.01083   -0.02017   -0.06986
 60 Cl    0.00386   -0.01021    0.00585
 61 Cl   -0.00525    0.01059   -0.00656
 62 Cl    0.00342   -0.02594    0.08422
 63 Cl   -0.00520    0.02842   -0.08527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.861147    1.824827    9.951179    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.555854    0.502221   11.766874    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.199692    0.511631   11.799507    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876519    1.831807   13.654844    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575911    0.534042   15.578981    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192152    0.530608   15.559514    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.862684    1.809714   17.481854    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.588381    0.479116   19.423036    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189193    0.526154   19.314278    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.531370    3.125086   11.770678    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573565    3.135928   15.577734    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.550747    3.154289   19.398383    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.096804    1.847363    9.851466    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.811946    0.504509   11.771822    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112696    1.828281   13.671099    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804541    0.518650   15.577828    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118698    1.811192   17.478840    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.796564    0.579027   19.427902    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494547    1.857459    9.994935    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.525744    4.461213    9.953770    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194964    3.141531   11.828091    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.850374    3.159773   11.769051    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509846    1.842654   13.675116    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508684    4.454164   13.665777    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182390    3.140470   15.586067    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817578    3.147822   15.585114    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506644    1.821077   17.453419    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496138    4.453016   17.423300    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.165490    3.133368   19.297573    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.798005    3.168007   19.252709    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.893110    4.426273    9.998105    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.894505    7.015258    9.823792    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572409    5.783178   11.772566    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.184337    5.773411   11.797867    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.873531    4.446839   13.666768    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886523    7.075939   13.674081    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578387    5.766334   15.580912    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.181224    5.751947   15.576684    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.840828    4.434682   17.482473    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.879150    7.090118   17.479760    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.594405    5.747082   19.398870    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196690    5.736899   19.256022    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.140380    4.440108    9.851716    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.102666    7.115089    9.828988    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.828440    5.784682   11.769677    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117560    4.458717   13.674163    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115178    7.060544   13.672893    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.814605    5.762849   15.597017    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.159760    4.469534   17.480855    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.135196    7.092406   17.484850    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.829748    5.769518   19.300019    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501794    7.068373    9.936490    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498931    7.063993   13.691978    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491405    7.082992   17.451835    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.496452    4.455573   20.965269    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.194962    3.138534    8.286033    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.145282    1.876711   21.051698    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.545927    5.717588    8.199678    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.210802    6.781027   21.083825    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.480568    0.812925    8.167306    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.836697    0.562579    8.204642    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.854788    7.031606   21.046612    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.786712    2.146637   21.088215    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.904608    5.447271    8.162467    ( 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 08:10:42 -4458.555534  -2.16
iter:   2 08:11:35 -4456.729255  -2.71  -2.15
iter:   3 08:12:27 -4456.681504  -3.44  -2.68
iter:   4 08:13:32 -4456.684844c -4.22  -2.88
iter:   5 08:14:25 -4456.662604c -4.10  -2.95
iter:   6 08:15:18 -4456.659755c -5.04  -3.41
iter:   7 08:16:09 -4456.659709c -4.78  -3.51
iter:   8 08:17:09 -4456.660048c -5.64  -3.70
iter:   9 08:18:07 -4456.659034c -5.53  -3.82
iter:  10 08:19:00 -4456.659044c -5.59  -3.92
iter:  11 08:19:53 -4456.658953c -6.13  -3.98
iter:  12 08:20:45 -4456.658781c -6.46  -4.16c
iter:  13 08:21:38 -4456.658732c -6.79  -4.25c
iter:  14 08:22:30 -4456.658761c -6.52  -4.38c
iter:  15 08:23:22 -4456.658746c -7.68c -4.57c

Converged after 15 iterations.

Dipole moment: (-15.674998, -34.642651, -0.000519) |e|*Ang

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

Kinetic:       +495.638106
Potential:     -527.083616
External:        +0.000000
XC:            -4424.001329
Entropy (-ST):   -0.557806
Local:           -0.933004
--------------------------
Free energy:   -4456.937648
Extrapolated:  -4456.658746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.57544    1.91956
  0   331     -0.50913    1.84956
  0   332     -0.41733    1.66156
  0   333     -0.18040    0.62946

  1   330     -0.43520    1.70887
  1   331     -0.34521    1.40946
  1   332     -0.24676    0.94278
  1   333     -0.19471    0.69276


Fermi level: -0.25821

No gap

Forces in eV/Ang:
  0 Cu    0.07319    0.07271   -0.00013
  1 Cu    0.02116    0.01965    0.08400
  2 Cu   -0.02422    0.01808    0.06649
  3 Cu   -0.01601   -0.01854    0.09455
  4 Cu   -0.01792   -0.01415   -0.08507
  5 Cu   -0.00024   -0.00244   -0.06284
  6 Cu    0.02021    0.01861   -0.08899
  7 Cu   -0.02584    0.00763   -0.03270
  8 Cu   -0.00311    0.00280   -0.00506
  9 Cu    0.06040    0.01926    0.02649
 10 Cu   -0.01224   -0.00550   -0.10247
 11 Cu   -0.01038   -0.01626   -0.03296
 12 Cu   -0.01836   -0.01925    0.03511
 13 Cu   -0.02612    0.02096    0.06357
 14 Cu   -0.01111   -0.00680    0.09422
 15 Cu    0.01594    0.00725   -0.07898
 16 Cu   -0.02696    0.02194   -0.06553
 17 Cu    0.02423   -0.01219   -0.03735
 18 Cu   -0.10021    0.09102    0.03530
 19 Cu   -0.07010   -0.07633   -0.01131
 20 Cu   -0.00045    0.00023   -0.04010
 21 Cu   -0.05864   -0.02036    0.02845
 22 Cu    0.01651   -0.01232    0.07962
 23 Cu    0.01417    0.01283    0.11628
 24 Cu   -0.01421   -0.01280   -0.11427
 25 Cu    0.01631   -0.00936   -0.07997
 26 Cu   -0.02421    0.01915   -0.06566
 27 Cu    0.00044    0.00002    0.04132
 28 Cu    0.06964    0.07569    0.01212
 29 Cu   -0.10031    0.09148   -0.04130
 30 Cu    0.10022   -0.09120    0.04263
 31 Cu   -0.02501    0.01175    0.03551
 32 Cu    0.02660   -0.02184    0.06588
 33 Cu    0.02457   -0.01887    0.06685
 34 Cu   -0.01641    0.00930    0.08226
 35 Cu   -0.01621   -0.00707    0.08090
 36 Cu    0.01118    0.00714   -0.09222
 37 Cu   -0.01651    0.01274   -0.07781
 38 Cu    0.05923    0.02047   -0.03006
 39 Cu    0.02644   -0.02083   -0.06367
 40 Cu    0.01774    0.01913   -0.03323
 41 Cu    0.10009   -0.09073   -0.03398
 42 Cu    0.01111    0.01627    0.03493
 43 Cu    0.02676   -0.00650    0.03007
 44 Cu   -0.02058   -0.01817    0.08864
 45 Cu    0.01208    0.00551    0.10473
 46 Cu    0.01807    0.01423    0.08695
 47 Cu    0.01566    0.01892   -0.09244
 48 Cu   -0.06095   -0.01953   -0.02809
 49 Cu   -0.02113   -0.01962   -0.08507
 50 Cu   -0.07248   -0.07172    0.00090
 51 Cu    0.00328   -0.00285    0.00648
 52 Cu   -0.00003    0.00261    0.06469
 53 Cu    0.02381   -0.01826   -0.06510
 54 Cl   -0.00139    0.00392   -0.14499
 55 Cl    0.00163   -0.00387    0.14303
 56 Cl    0.02626    0.01525   -0.03782
 57 Cl   -0.02570   -0.01547    0.03436
 58 Cl    0.03073    0.00349   -0.00013
 59 Cl   -0.03108   -0.00342   -0.00021
 60 Cl    0.01323    0.01163    0.03599
 61 Cl   -0.01407   -0.01118   -0.03979
 62 Cl   -0.01914   -0.00888    0.00458
 63 Cl    0.01935    0.00915   -0.00526

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.864262    1.830163    9.981878    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.545535    0.504100   11.817006    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192744    0.513135   11.857588    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.866331    1.821915   13.690803    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.570409    0.531709   15.541169    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191709    0.531455   15.527106    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.852015    1.810905   17.433018    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.590860    0.487602   19.388611    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187942    0.526453   19.283753    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.540260    3.124892   11.810523    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569627    3.130040   15.534040    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.540918    3.149188   19.384565    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.085198    1.841723    9.867087    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812723    0.506750   11.811866    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108493    1.822638   13.714555    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809272    0.521933   15.538699    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117582    1.813591   17.440195    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.794549    0.570186   19.393486    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.467882    1.880125   10.049834    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.524224    4.455361    9.981404    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195358    3.141381   11.864716    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.842560    3.159465   11.808564    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.520252    1.838997   13.711278    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.518450    4.464269   13.705117    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.172377    3.130442   15.547126    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.827927    3.143448   15.549028    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500190    1.821341   17.396514    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495661    4.453349   17.387585    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.167126    3.139273   19.270267    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.770658    3.193354   19.198254    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.920497    4.400734   10.054282    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896342    7.024119    9.858901    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573516    5.780396   11.811368    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190710    5.772987   11.854866    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.863258    4.451313   13.703333    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881745    7.072773   13.713721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582510    5.772250   15.538026    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.170600    5.755946   15.541034    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.848800    4.434876   17.442375    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.878339    7.088393   17.439834    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.605943    5.753069   19.383430    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.223254    5.714519   19.202802    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.150201    4.444908    9.865691    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100454    7.106813    9.863864    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.838943    5.783459   11.818829    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121413    4.464751   13.718541    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120574    7.062990   13.711120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824839    5.773082   15.561256    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.150665    4.469939   17.440424    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.145446    7.090790   17.434942    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.826518    5.764326   19.269507    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.503020    7.068170    9.966693    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499266    7.063285   13.724784    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498295    7.081783   17.393974    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.499315    4.457398   20.912149    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.192160    3.136792    8.338983    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.147203    1.863531   21.033145    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.544148    5.730863    8.218214    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.237695    6.774642   21.065520    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.454056    0.818675    8.185350    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.829836    0.546255    8.226155    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.861382    7.048116   21.024991    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.766458    2.150422   21.070735    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.924390    5.444283    8.179282    ( 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 08:24:53 -4489.667223  -0.95
iter:   2 08:25:46 -4457.787692  -1.10  -1.49
iter:   3 08:26:38 -4457.205340  -2.90  -2.28
iter:   4 08:27:30 -4456.870717  -2.87  -2.29
iter:   5 08:28:34 -4456.874899  -2.88  -2.44
iter:   6 08:29:38 -4456.722479c -3.71  -2.64
iter:   7 08:30:45 -4456.698764c -4.20  -2.95
iter:   8 08:31:38 -4456.698226c -3.86  -3.01
iter:   9 08:32:30 -4456.692493c -4.75  -3.15
iter:  10 08:33:37 -4456.690474c -4.82  -3.31
iter:  11 08:34:41 -4456.689671c -4.98  -3.41
iter:  12 08:35:34 -4456.689182c -5.75  -3.55
iter:  13 08:36:28 -4456.689061c -5.43  -3.63
iter:  14 08:37:20 -4456.689080c -5.93  -3.74
iter:  15 08:38:13 -4456.688281c -5.48  -3.88
iter:  16 08:39:05 -4456.688277c -6.74  -4.24c
iter:  17 08:40:08 -4456.688347c -6.66  -4.28c
iter:  18 08:41:00 -4456.688314c -6.83  -4.46c
iter:  19 08:41:54 -4456.688310c -7.72c -4.63c

Converged after 19 iterations.

Dipole moment: (-17.876514, -34.822361, 0.002221) |e|*Ang

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

Kinetic:       +500.336457
Potential:     -530.714050
External:        +0.000000
XC:            -4425.144785
Entropy (-ST):   -0.552542
Local:           -0.889661
--------------------------
Free energy:   -4456.964581
Extrapolated:  -4456.688310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.57903    1.90591
  0   331     -0.51669    1.83137
  0   332     -0.44076    1.67118
  0   333     -0.23609    0.79263

  1   330     -0.44742    1.68907
  1   331     -0.35946    1.38541
  1   332     -0.26519    0.93514
  1   333     -0.19303    0.59824


Fermi level: -0.27818

No gap

Forces in eV/Ang:
  0 Cu   -0.05466   -0.06454    0.03202
  1 Cu    0.06164    0.01966   -0.04144
  2 Cu   -0.01279   -0.00150   -0.06258
  3 Cu    0.03813    0.04212   -0.09156
  4 Cu    0.00473   -0.01629    0.11525
  5 Cu    0.00198    0.00084    0.08114
  6 Cu    0.05960    0.02590    0.03145
  7 Cu   -0.05887   -0.08094   -0.03417
  8 Cu    0.00067    0.00023   -0.07507
  9 Cu   -0.04973    0.00113   -0.01154
 10 Cu    0.00754    0.03766    0.12776
 11 Cu   -0.03071    0.00382   -0.08233
 12 Cu   -0.02668    0.00182    0.08291
 13 Cu   -0.06333    0.01241   -0.01107
 14 Cu    0.00332    0.03973   -0.16650
 15 Cu   -0.00970   -0.01148    0.14470
 16 Cu   -0.05429    0.01798    0.00973
 17 Cu    0.05227    0.08410   -0.03879
 18 Cu    0.07318   -0.13752   -0.05304
 19 Cu    0.04659    0.05145    0.03234
 20 Cu    0.00468    0.00364    0.09759
 21 Cu    0.04255    0.00496   -0.01009
 22 Cu   -0.05643    0.04031   -0.10972
 23 Cu   -0.03701   -0.05921   -0.03564
 24 Cu    0.03867    0.05962    0.03260
 25 Cu   -0.06016    0.04581    0.11345
 26 Cu   -0.02045    0.01386    0.05862
 27 Cu   -0.00411   -0.00396   -0.09986
 28 Cu   -0.04854   -0.05211   -0.03162
 29 Cu    0.08310   -0.15212    0.06116
 30 Cu   -0.08419    0.15562   -0.07218
 31 Cu   -0.05312   -0.08493    0.03552
 32 Cu    0.05251   -0.01454   -0.00699
 33 Cu    0.02197   -0.01039   -0.05729
 34 Cu    0.05831   -0.04529   -0.11616
 35 Cu    0.00911    0.01167   -0.14983
 36 Cu   -0.00314   -0.03943    0.16163
 37 Cu    0.05837   -0.04107    0.10666
 38 Cu   -0.04203   -0.00256    0.01545
 39 Cu    0.06430   -0.01544    0.01377
 40 Cu    0.02569   -0.00430   -0.08165
 41 Cu   -0.07283    0.13519    0.04349
 42 Cu    0.03256   -0.00092    0.08343
 43 Cu    0.05926    0.08133    0.03239
 44 Cu   -0.05931   -0.02458   -0.03170
 45 Cu   -0.00747   -0.03865   -0.13260
 46 Cu   -0.00387    0.01698   -0.12030
 47 Cu   -0.04022   -0.04299    0.08966
 48 Cu    0.04872   -0.00298    0.01684
 49 Cu   -0.06127   -0.02080    0.04086
 50 Cu    0.05663    0.06531   -0.03058
 51 Cu   -0.00036   -0.00013    0.08102
 52 Cu   -0.00249   -0.00070   -0.08331
 53 Cu    0.01142   -0.00092    0.06338
 54 Cl    0.00494   -0.00361   -0.02301
 55 Cl   -0.00502    0.00390    0.03027
 56 Cl   -0.00205    0.06256   -0.09834
 57 Cl    0.00135   -0.06283    0.10104
 58 Cl   -0.00620    0.01286   -0.12313
 59 Cl    0.00201   -0.00783    0.13340
 60 Cl   -0.01067    0.06014    0.10733
 61 Cl    0.01140   -0.05975   -0.10489
 62 Cl    0.00912   -0.00888   -0.13898
 63 Cl   -0.00453    0.00358    0.15105

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.862996    1.827995    9.969403    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.549728    0.503337   11.796634    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195567    0.512524   11.833986    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.870471    1.825935   13.676191    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572645    0.532657   15.556534    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191889    0.531111   15.540275    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.856351    1.810421   17.452863    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.589852    0.484154   19.402600    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188450    0.526332   19.296157    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.536648    3.124971   11.794331    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571227    3.132433   15.551796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.544912    3.151261   19.390180    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.089914    1.844015    9.860739    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812407    0.505839   11.795594    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110201    1.824931   13.696896    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807350    0.520599   15.554600    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118036    1.812616   17.455899    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.795368    0.573779   19.407471    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.478718    1.870914   10.027525    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.524842    4.457739    9.970174    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195198    3.141442   11.849833    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.845735    3.159590   11.792507    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.516023    1.840483   13.696583    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.514481    4.460163   13.689131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.176446    3.134517   15.562950    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.823722    3.145225   15.563692    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502813    1.821234   17.419638    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495855    4.453214   17.402098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.166462    3.136873   19.281363    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.781771    3.183054   19.220382    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.909368    4.411112   10.031454    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.895595    7.020518    9.844634    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573066    5.781527   11.795600    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188120    5.773159   11.831704    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.867433    4.449495   13.688474    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883686    7.074059   13.697613    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580834    5.769846   15.555453    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.174917    5.754321   15.555521    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.845560    4.434797   17.458670    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.878669    7.089094   17.456059    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.601255    5.750637   19.389704    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.212460    5.723613   19.224429    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.146210    4.442957    9.860012    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.101353    7.110176    9.849692    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.834675    5.783956   11.798856    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119848    4.462299   13.700508    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118381    7.061996   13.695586    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.820681    5.768924   15.575788    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.154361    4.469774   17.456853    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.141281    7.091446   17.455222    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.827831    5.766436   19.281906    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.502522    7.068253    9.954420    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499130    7.063572   13.711453    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.495495    7.082274   17.417487    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.498152    4.456656   20.933735    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.193299    3.137500    8.317466    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.146423    1.868887   21.040685    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.544871    5.725468    8.210682    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.226767    6.777237   21.072958    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.464829    0.816339    8.178018    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.832624    0.552889    8.217413    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.858703    7.041407   21.033777    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.774689    2.148884   21.077838    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.916352    5.445497    8.172449    ( 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 08:43:17 -4461.859624  -1.71
iter:   2 08:44:10 -4456.851139  -2.20  -1.90
iter:   3 08:45:14 -4456.791419  -3.49  -2.53
iter:   4 08:46:07 -4456.800900c -3.47  -2.61
iter:   5 08:47:00 -4456.725318c -3.66  -2.75
iter:   6 08:47:53 -4456.712085c -4.40  -3.23
iter:   7 08:48:47 -4456.711593c -4.67  -3.30
iter:   8 08:49:41 -4456.712200c -4.95  -3.39
iter:   9 08:50:33 -4456.710312c -5.24  -3.58
iter:  10 08:51:25 -4456.710004c -4.86  -3.63
iter:  11 08:52:17 -4456.709442c -6.03  -3.89
iter:  12 08:53:09 -4456.709448c -5.94  -3.97
iter:  13 08:54:01 -4456.709384c -6.58  -4.06c
iter:  14 08:55:03 -4456.709382c -6.49  -4.24c
iter:  15 08:55:56 -4456.709424c -6.12  -4.44c
iter:  16 08:56:47 -4456.709377c -7.17  -4.60c
iter:  17 08:57:40 -4456.709365c -7.61c -4.73c

Converged after 17 iterations.

Dipole moment: (-16.983906, -34.750401, 0.001333) |e|*Ang

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

Kinetic:       +497.944893
Potential:     -528.875277
External:        +0.000000
XC:            -4424.598852
Entropy (-ST):   -0.555048
Local:           -0.902605
--------------------------
Free energy:   -4456.986889
Extrapolated:  -4456.709365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.57756    1.91185
  0   331     -0.51364    1.83930
  0   332     -0.43130    1.66798
  0   333     -0.21241    0.72029

  1   330     -0.44231    1.69737
  1   331     -0.35355    1.39551
  1   332     -0.25748    0.93808
  1   333     -0.19339    0.63515


Fermi level: -0.26988

No gap

Forces in eV/Ang:
  0 Cu   -0.00321   -0.00920    0.01694
  1 Cu    0.04638    0.01974    0.00492
  2 Cu   -0.01778    0.00625   -0.01469
  3 Cu    0.01661    0.01791   -0.01040
  4 Cu   -0.00408   -0.01443    0.02701
  5 Cu    0.00117   -0.00018    0.01754
  6 Cu    0.04490    0.02255   -0.01301
  7 Cu   -0.04516   -0.04744   -0.03466
  8 Cu   -0.00063    0.00104   -0.04528
  9 Cu   -0.00603    0.00836   -0.00031
 10 Cu    0.00002    0.02089    0.02748
 11 Cu   -0.02251   -0.00132   -0.06379
 12 Cu   -0.02265   -0.00360    0.06508
 13 Cu   -0.04829    0.01680    0.01515
 14 Cu   -0.00337    0.02128   -0.05466
 15 Cu    0.00035   -0.00371    0.04558
 16 Cu   -0.04344    0.02009   -0.01663
 17 Cu    0.04049    0.04764   -0.03944
 18 Cu    0.00600   -0.04813   -0.02404
 19 Cu   -0.00075   -0.00001    0.01313
 20 Cu    0.00216    0.00206    0.03666
 21 Cu    0.00264   -0.00580    0.00181
 22 Cu   -0.02656    0.01924   -0.02785
 23 Cu   -0.01632   -0.02984    0.02966
 24 Cu    0.01725    0.03008   -0.03181
 25 Cu   -0.02987    0.02274    0.02811
 26 Cu   -0.02208    0.01570    0.01349
 27 Cu   -0.00185   -0.00214   -0.03799
 28 Cu   -0.00058   -0.00066   -0.01132
 29 Cu    0.01259   -0.05691    0.02628
 30 Cu   -0.01340    0.05923   -0.03343
 31 Cu   -0.04132   -0.04832    0.03588
 32 Cu    0.04221   -0.01807    0.01796
 33 Cu    0.02318   -0.01357   -0.01167
 34 Cu    0.02881   -0.02245   -0.02984
 35 Cu   -0.00072    0.00386   -0.04946
 36 Cu    0.00351   -0.02083    0.05091
 37 Cu    0.02768   -0.01948    0.02563
 38 Cu   -0.00217    0.00725    0.00059
 39 Cu    0.04902   -0.01851   -0.01410
 40 Cu    0.02188    0.00223   -0.06339
 41 Cu   -0.00555    0.04664    0.01764
 42 Cu    0.02383    0.00294    0.06537
 43 Cu    0.04576    0.04804    0.03191
 44 Cu   -0.04486   -0.02163    0.01247
 45 Cu   -0.00010   -0.02160   -0.03123
 46 Cu    0.00456    0.01482   -0.03079
 47 Cu   -0.01794   -0.01827    0.00957
 48 Cu    0.00530   -0.00952    0.00275
 49 Cu   -0.04616   -0.02038   -0.00612
 50 Cu    0.00465    0.01005   -0.01466
 51 Cu    0.00090   -0.00101    0.04979
 52 Cu   -0.00156    0.00028   -0.01958
 53 Cu    0.01674   -0.00771    0.01643
 54 Cl    0.00286   -0.00063   -0.07604
 55 Cl   -0.00284    0.00084    0.08083
 56 Cl    0.01254    0.04048   -0.07839
 57 Cl   -0.01280   -0.04080    0.08001
 58 Cl    0.01009    0.00543   -0.07822
 59 Cl   -0.01291   -0.00222    0.08572
 60 Cl    0.00244    0.03781    0.08468
 61 Cl   -0.00230   -0.03737   -0.08338
 62 Cl   -0.00295   -0.00510   -0.08657
 63 Cl    0.00603    0.00179    0.09503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.857489    1.825572    9.993130    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.548173    0.503328   11.808828    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192270    0.512464   11.849177    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.869367    1.825624   13.679192    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571616    0.531275   15.553238    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191865    0.531936   15.535589    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.854443    1.810552   17.441065    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.589187    0.479293   19.382554    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188092    0.526278   19.269338    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.533240    3.123065   11.805854    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570493    3.132863   15.548108    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.537200    3.153438   19.377424    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.082255    1.845917    9.874649    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809290    0.506327   11.808068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108880    1.825658   13.698657    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807637    0.521048   15.552116    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114670    1.813540   17.444255    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.795942    0.579188   19.387496    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.472420    1.871656   10.057965    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.530344    4.459280    9.992976    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195657    3.141693   11.869796    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.849113    3.161688   11.803765    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.515789    1.842994   13.699222    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.515584    4.459753   13.696459    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.175359    3.135016   15.555666    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.823149    3.147333   15.561694    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499220    1.821724   17.405080    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495387    4.453030   17.382218    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.160868    3.135339   19.258838    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.775662    3.184089   19.190515    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.915368    4.410275   10.060813    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.894897    7.015052    9.864577    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576294    5.780707   11.807459    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191778    5.772868   11.846504    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.867895    4.447494   13.690568    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883332    7.073691   13.699961    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582133    5.769277   15.553613    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.175191    5.751904   15.552923    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.842246    4.432844   17.447600    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.881833    7.088605   17.443808    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.608820    5.748689   19.375856    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.218794    5.722787   19.193583    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.154034    4.440898    9.872749    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.102124    7.115116    9.869793    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.836533    5.783901   11.810739    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120546    4.461877   13.704139    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119418    7.063484   13.698737    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.821647    5.769330   15.572899    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.157636    4.471670   17.445516    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.142831    7.091498   17.443051    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.833393    5.768971   19.258456    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.502879    7.068372    9.981541    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499076    7.062834   13.716117    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498652    7.082304   17.402559    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.500328    4.457200   20.894679    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.191135    3.137026    8.357061    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.140697    1.864696   21.014586    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.550567    5.729697    8.237006    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.237241    6.778205   21.040927    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.454123    0.815594    8.210745    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.822094    0.546999    8.245988    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.869212    7.047418   21.005380    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.767460    2.147149   21.044648    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.923813    5.447062    8.206310    ( 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 08:59:09 -4457.695446  -2.16
iter:   2 09:00:13 -4456.793866  -2.92  -2.29
iter:   3 09:01:10 -4456.759752  -3.68  -2.69
iter:   4 09:02:02 -4456.764528c -3.72  -2.82
iter:   5 09:03:00 -4456.740895c -4.18  -3.01
iter:   6 09:04:04 -4456.736830c -4.92  -3.31
iter:   7 09:05:05 -4456.737907c -4.67  -3.35
iter:   8 09:06:09 -4456.737813c -5.62  -3.55
iter:   9 09:07:08 -4456.736588c -5.51  -3.70
iter:  10 09:08:01 -4456.736327c -5.55  -3.77
iter:  11 09:08:52 -4456.736070c -5.77  -3.86
iter:  12 09:09:49 -4456.735993c -6.73  -4.02c
iter:  13 09:10:40 -4456.736003c -6.11  -4.10c
iter:  14 09:11:32 -4456.735916c -6.63  -4.28c
iter:  15 09:12:24 -4456.735913c -7.25  -4.49c
iter:  16 09:13:28 -4456.735924c -7.35  -4.59c
iter:  17 09:14:26 -4456.735925c -7.79c -4.74c

Converged after 17 iterations.

Dipole moment: (-17.998619, -34.802225, 0.001076) |e|*Ang

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

Kinetic:       +504.738878
Potential:     -534.157526
External:        +0.000000
XC:            -4426.167337
Entropy (-ST):   -0.552294
Local:           -0.873792
--------------------------
Free energy:   -4457.012073
Extrapolated:  -4456.735925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.55390    1.90871
  0   331     -0.49402    1.83986
  0   332     -0.41993    1.69118
  0   333     -0.20335    0.77145

  1   330     -0.42113    1.69430
  1   331     -0.33001    1.38049
  1   332     -0.23249    0.91325
  1   333     -0.17242    0.63095


Fermi level: -0.24989

No gap

Forces in eV/Ang:
  0 Cu   -0.00466   -0.00247    0.00864
  1 Cu    0.02741    0.01701    0.01196
  2 Cu   -0.01316   -0.00021   -0.00659
  3 Cu    0.00549    0.01191   -0.00097
  4 Cu   -0.00442   -0.00532    0.01831
  5 Cu    0.00131   -0.00084    0.01124
  6 Cu    0.02640    0.02306   -0.02517
  7 Cu   -0.02970   -0.02368   -0.04053
  8 Cu   -0.00197    0.00354   -0.01700
  9 Cu    0.00135    0.01228    0.00563
 10 Cu   -0.00307    0.00964    0.02122
 11 Cu   -0.00614   -0.01106   -0.07023
 12 Cu   -0.01000   -0.01180    0.07120
 13 Cu   -0.03232    0.01059    0.02129
 14 Cu   -0.00381    0.01289   -0.03730
 15 Cu    0.00014   -0.00397    0.03346
 16 Cu   -0.02484    0.01293   -0.02918
 17 Cu    0.02504    0.02287   -0.04797
 18 Cu    0.00775   -0.03969   -0.02759
 19 Cu    0.00166   -0.00333    0.00489
 20 Cu    0.00217    0.00409    0.02600
 21 Cu   -0.00562   -0.00452    0.00938
 22 Cu   -0.01629    0.00601   -0.01762
 23 Cu   -0.00771   -0.02106    0.01732
 24 Cu    0.00821    0.02125   -0.02203
 25 Cu   -0.01748    0.00904    0.01733
 26 Cu   -0.02057    0.01082   -0.00015
 27 Cu   -0.00211   -0.00401   -0.02943
 28 Cu   -0.00230    0.00295   -0.00279
 29 Cu    0.01323   -0.04629    0.03296
 30 Cu   -0.01223    0.04653   -0.03101
 31 Cu   -0.02445   -0.02221    0.04892
 32 Cu    0.02449   -0.01214    0.02872
 33 Cu    0.02049   -0.01006   -0.00144
 34 Cu    0.01704   -0.00878   -0.02165
 35 Cu   -0.00008    0.00400   -0.03872
 36 Cu    0.00357   -0.01284    0.03193
 37 Cu    0.01685   -0.00621    0.01339
 38 Cu    0.00490    0.00503   -0.00869
 39 Cu    0.03236   -0.01111   -0.02218
 40 Cu    0.01064    0.01169   -0.06668
 41 Cu   -0.00872    0.04010    0.02938
 42 Cu    0.00582    0.01130    0.07490
 43 Cu    0.02881    0.02327    0.04248
 44 Cu   -0.02615   -0.02249    0.02358
 45 Cu    0.00292   -0.00985   -0.02640
 46 Cu    0.00421    0.00546   -0.02338
 47 Cu   -0.00584   -0.01217   -0.00300
 48 Cu   -0.00061   -0.01241   -0.00489
 49 Cu   -0.02748   -0.01729   -0.01390
 50 Cu    0.00551    0.00301   -0.00619
 51 Cu    0.00219   -0.00344    0.02335
 52 Cu   -0.00140    0.00074   -0.01455
 53 Cu    0.01319   -0.00009    0.00525
 54 Cl    0.00174   -0.00042   -0.00433
 55 Cl   -0.00167    0.00053    0.00829
 56 Cl    0.01843    0.04633   -0.04517
 57 Cl   -0.01808   -0.04667    0.04860
 58 Cl    0.00017    0.00272   -0.00906
 59 Cl   -0.00071   -0.00205    0.01266
 60 Cl    0.01021    0.04481    0.05048
 61 Cl   -0.01050   -0.04436   -0.04716
 62 Cl    0.00732   -0.00429   -0.01211
 63 Cl   -0.00677    0.00381    0.01606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.853453    1.824409   10.012055    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.549145    0.505480   11.822089    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.188163    0.512158   11.862658    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.868276    1.826117   13.683410    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569987    0.529893   15.551000    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192016    0.532393   15.531811    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.855041    1.813677   17.426249    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.585793    0.474567   19.361157    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187469    0.526815   19.247972    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.531744    3.123468   11.817346    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569221    3.133574   15.545761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.531335    3.152777   19.358422    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.075678    1.845005    9.894640    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.803786    0.507809   11.822173    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107240    1.827107   13.698064    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808123    0.520977   15.552164    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109946    1.815604   17.429528    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.798699    0.584121   19.365084    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.467350    1.868973   10.078390    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.534117    4.459196   10.010617    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.196266    3.142479   11.888649    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.850072    3.162613   11.815599    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.514541    1.844683   13.701124    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516235    4.457704   13.705261    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.174753    3.137154   15.546198    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.821605    3.149106   15.560196    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.493872    1.823226   17.390999    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494764    4.452317   17.362910    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.156979    3.135386   19.241701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.771346    3.181003   19.171257    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.919814    4.413433   10.080418    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.892178    7.010221    9.887325    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580913    5.778748   11.822206    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.197110    5.771539   11.860403    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.869332    4.445835   13.691486    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882824    7.073824   13.699098    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583706    5.767942   15.553412    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.176506    5.750272   15.550442    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.841195    4.432042   17.435882    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.887345    7.087130   17.429666    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.615467    5.749627   19.356614    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.223697    5.725560   19.173511    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.159869    4.441599    9.892473    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.105432    7.119814    9.891715    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.835932    5.780887   11.825376    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121768    4.461173   13.705746    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120990    7.064953   13.700176    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.822640    5.768890   15.568120    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.159190    4.471296   17.434145    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.141835    7.089368   17.429530    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837552    5.770282   19.240071    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.503527    7.067901   10.004018    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498866    7.062422   13.719412    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.502703    7.082610   17.388965    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.502139    4.457642   20.867597    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.189347    3.136645    8.385013    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.139559    1.867255   20.991931    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.551765    5.727122    8.260354    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.245489    6.778814   21.020437    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.445757    0.815096    8.232035    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.816194    0.548072    8.271192    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.875027    7.046500   20.980824    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.762812    2.145573   21.023243    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.928567    5.448610    8.228499    ( 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 09:15:48 -4458.029346  -2.15
iter:   2 09:16:39 -4456.812992  -2.82  -2.23
iter:   3 09:17:32 -4456.770572  -3.53  -2.69
iter:   4 09:18:23 -4456.757644c -3.77  -2.85
iter:   5 09:19:15 -4456.753010c -4.55  -3.28
iter:   6 09:20:06 -4456.750607c -5.36  -3.33
iter:   7 09:20:58 -4456.750796c -4.90  -3.38
iter:   8 09:21:51 -4456.751442c -5.51  -3.55
iter:   9 09:22:45 -4456.750034c -5.21  -3.73
iter:  10 09:23:37 -4456.749940c -6.24  -3.84
iter:  11 09:24:37 -4456.749855c -5.81  -3.93
iter:  12 09:25:30 -4456.749886c -6.60  -4.11c
iter:  13 09:26:37 -4456.749755c -6.75  -4.15c
iter:  14 09:27:52 -4456.749754c -7.63c -4.49c

Converged after 14 iterations.

Dipole moment: (-18.781751, -34.766794, -0.000472) |e|*Ang

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

Kinetic:       +510.012369
Potential:     -538.286363
External:        +0.000000
XC:            -4427.352981
Entropy (-ST):   -0.550733
Local:           -0.847412
--------------------------
Free energy:   -4457.025120
Extrapolated:  -4456.749754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.54326    1.90604
  0   331     -0.48631    1.83971
  0   332     -0.41885    1.70785
  0   333     -0.20668    0.82391

  1   330     -0.40967    1.68421
  1   331     -0.31693    1.35685
  1   332     -0.22008    0.88947
  1   333     -0.16425    0.62852


Fermi level: -0.24227

No gap

Forces in eV/Ang:
  0 Cu   -0.00006    0.01360    0.00303
  1 Cu    0.00392    0.00477    0.00855
  2 Cu   -0.00585   -0.00153   -0.00380
  3 Cu   -0.00480    0.00443    0.01063
  4 Cu    0.00085    0.00393   -0.00009
  5 Cu    0.00100   -0.00094   -0.00151
  6 Cu    0.00461    0.00945   -0.01761
  7 Cu   -0.00992    0.00487   -0.03033
  8 Cu   -0.00217    0.00455    0.00937
  9 Cu    0.01396    0.01095    0.00322
 10 Cu   -0.00394    0.00180    0.00335
 11 Cu    0.00478   -0.01488   -0.05354
 12 Cu   -0.00096   -0.01433    0.05180
 13 Cu   -0.00826    0.00290    0.01528
 14 Cu   -0.00391    0.00299   -0.00069
 15 Cu   -0.00501   -0.00390    0.00507
 16 Cu   -0.00350    0.00189   -0.02025
 17 Cu    0.00555   -0.00398   -0.03773
 18 Cu    0.00692   -0.01816   -0.02926
 19 Cu   -0.00251   -0.01448    0.00109
 20 Cu    0.00041    0.00050   -0.01472
 21 Cu   -0.01803   -0.00707    0.00815
 22 Cu   -0.00444   -0.00835    0.00475
 23 Cu    0.00247   -0.00693    0.00334
 24 Cu   -0.00244    0.00708   -0.00394
 25 Cu   -0.00296   -0.00684   -0.00360
 26 Cu   -0.01167    0.00533    0.00014
 27 Cu   -0.00047   -0.00039    0.01726
 28 Cu    0.00296    0.01527   -0.00309
 29 Cu    0.00920   -0.02030    0.03054
 30 Cu   -0.00977    0.02119   -0.02972
 31 Cu   -0.00509    0.00441    0.03811
 32 Cu    0.00386   -0.00113    0.02089
 33 Cu    0.01099   -0.00553    0.00059
 34 Cu    0.00344    0.00655    0.00321
 35 Cu    0.00515    0.00415   -0.00457
 36 Cu    0.00408   -0.00362    0.00103
 37 Cu    0.00391    0.00835   -0.00546
 38 Cu    0.01769    0.00718   -0.00711
 39 Cu    0.00794   -0.00328   -0.01464
 40 Cu    0.00114    0.01405   -0.04987
 41 Cu   -0.00613    0.01763    0.02984
 42 Cu   -0.00486    0.01533    0.05605
 43 Cu    0.00919   -0.00471    0.03041
 44 Cu   -0.00427   -0.00935    0.01888
 45 Cu    0.00353   -0.00120   -0.00274
 46 Cu   -0.00133   -0.00413    0.00102
 47 Cu    0.00519   -0.00465   -0.01074
 48 Cu   -0.01348   -0.01079   -0.00211
 49 Cu   -0.00428   -0.00456   -0.00697
 50 Cu   -0.00020   -0.01413   -0.00504
 51 Cu    0.00212   -0.00440   -0.01069
 52 Cu   -0.00080    0.00100    0.00214
 53 Cu    0.00636    0.00209    0.00471
 54 Cl    0.00367    0.00030    0.02664
 55 Cl   -0.00373   -0.00009   -0.03095
 56 Cl    0.01214    0.02587   -0.03097
 57 Cl   -0.01285   -0.02529    0.03039
 58 Cl   -0.01034    0.00460    0.01610
 59 Cl    0.01014   -0.00479   -0.01793
 60 Cl    0.00963    0.02527    0.03376
 61 Cl   -0.00865   -0.02563   -0.03423
 62 Cl    0.01546   -0.00721    0.01453
 63 Cl   -0.01539    0.00755   -0.01639

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.852949    1.826520   10.018755    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.550934    0.507388   11.828849    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185489    0.512166   11.867311    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.867336    1.826920   13.687333    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569316    0.529583   15.549513    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192216    0.532374   15.529774    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.856781    1.816548   17.417591    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.582303    0.473220   19.349214    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186931    0.527654   19.241719    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.533827    3.125472   11.822098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568150    3.134332   15.544482    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.529654    3.150204   19.343620    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.072894    1.842360    9.909545    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799871    0.509203   11.829944    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.105992    1.828231   13.698199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807777    0.520434   15.552476    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.106974    1.817093   17.420869    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.801284    0.585609   19.351671    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.465703    1.865814   10.080819    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.534151    4.456371   10.016452    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.196538    3.142802   11.893095    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.847228    3.161550   11.821201    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.513316    1.844203   13.703087    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516709    4.455809   13.710552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.174311    3.139103   15.540595    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.820426    3.148955   15.558493    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.489955    1.824890   17.385660    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494485    4.452031   17.358693    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.156945    3.138296   19.235777    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.770361    3.177294   19.169333    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.920733    4.417339   10.082432    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.889641    7.008804    9.900809    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.583875    5.777431   11.830994    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200954    5.769941   11.865841    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.870527    4.445985   13.692944    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883175    7.074426   13.698549    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584961    5.766779   15.553029    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.177694    5.750772   15.548179    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.843986    4.433184   17.430488    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.891235    7.085658   17.421998    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.618274    5.752218   19.342244    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.225419    5.728640   19.171154    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.161566    4.444274    9.907883    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.108821    7.121200    9.903745    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.834232    5.778083   11.834156    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122763    4.460487   13.706835    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121586    7.065272   13.701492    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.823579    5.768073   15.564008    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.157165    4.469299   17.429613    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.139991    7.087487   17.422891    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.838088    5.768166   19.233300    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.504072    7.067103   10.010499    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498665    7.062468   13.721364    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.505405    7.082653   17.384456    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.503272    4.457853   20.860542    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.188214    3.136488    8.391812    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.141434    1.872316   20.979480    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.549805    5.722131    8.272952    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.247100    6.779758   21.015765    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.444027    0.814216    8.236858    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.815906    0.552487    8.284945    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.875423    7.042094   20.967211    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.763302    2.143910   21.017977    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.928176    5.450257    8.233914    ( 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 09:29:41 -4457.087827  -2.77
iter:   2 09:30:36 -4456.770417  -3.41  -2.53
iter:   3 09:31:43 -4456.761363c -4.19  -3.03
iter:   4 09:32:57 -4456.761141c -5.03  -3.18
iter:   5 09:33:50 -4456.756822c -4.57  -3.23
iter:   6 09:34:42 -4456.755745c -5.56  -3.70
iter:   7 09:35:34 -4456.755931c -5.50  -3.70
iter:   8 09:36:26 -4456.755994c -6.35  -3.89
iter:   9 09:37:18 -4456.755773c -5.85  -4.05c
iter:  10 09:38:10 -4456.755796c -6.78  -4.18c
iter:  11 09:39:02 -4456.755732c -6.58  -4.19c
iter:  12 09:39:54 -4456.755716c -7.31  -4.34c
iter:  13 09:41:04 -4456.755697c -6.93  -4.42c
iter:  14 09:41:57 -4456.755685c -7.96c -4.67c

Converged after 14 iterations.

Dipole moment: (-18.917041, -34.710136, -0.000486) |e|*Ang

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

Kinetic:       +511.858928
Potential:     -539.727040
External:        +0.000000
XC:            -4427.779260
Entropy (-ST):   -0.550283
Local:           -0.833171
--------------------------
Free energy:   -4457.030827
Extrapolated:  -4456.755685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.54189    1.90462
  0   331     -0.48581    1.83867
  0   332     -0.42205    1.71525
  0   333     -0.21205    0.84904

  1   330     -0.40654    1.67525
  1   331     -0.31390    1.34264
  1   332     -0.21868    0.88157
  1   333     -0.16319    0.62309


Fermi level: -0.24248

No gap

Forces in eV/Ang:
  0 Cu    0.00163    0.01723    0.01006
  1 Cu   -0.00523   -0.00500    0.00067
  2 Cu    0.00028   -0.00147   -0.00628
  3 Cu   -0.00454    0.00389    0.00125
  4 Cu    0.00271    0.00780   -0.00519
  5 Cu   -0.00101   -0.00154   -0.00151
  6 Cu   -0.00509   -0.00285   -0.00225
  7 Cu    0.00256    0.01671   -0.02280
  8 Cu   -0.00228    0.00416    0.00298
  9 Cu    0.00712    0.00688    0.00435
 10 Cu   -0.00298    0.00061   -0.00174
 11 Cu    0.00994   -0.00580   -0.03976
 12 Cu    0.00385   -0.00331    0.03550
 13 Cu    0.00333   -0.00216    0.00732
 14 Cu   -0.00124   -0.00206    0.01141
 15 Cu   -0.00483   -0.00483   -0.00883
 16 Cu    0.00428   -0.00475   -0.00834
 17 Cu   -0.00602   -0.01445   -0.02807
 18 Cu    0.00665   -0.00635   -0.01711
 19 Cu   -0.00295   -0.01587    0.01093
 20 Cu   -0.00244   -0.00221   -0.02674
 21 Cu   -0.01007   -0.00677    0.00498
 22 Cu   -0.00404   -0.00995    0.00575
 23 Cu    0.00264   -0.00143   -0.01348
 24 Cu   -0.00264    0.00166    0.01453
 25 Cu   -0.00030   -0.00841   -0.00585
 26 Cu   -0.00055    0.00195    0.00558
 27 Cu    0.00236    0.00235    0.02686
 28 Cu    0.00287    0.01580   -0.01272
 29 Cu    0.00804   -0.00743    0.01575
 30 Cu   -0.00779    0.00680   -0.01469
 31 Cu    0.00618    0.01500    0.02666
 32 Cu   -0.00386    0.00502    0.00838
 33 Cu    0.00050   -0.00230   -0.00547
 34 Cu    0.00025    0.00837    0.00645
 35 Cu    0.00465    0.00483    0.01055
 36 Cu    0.00130    0.00174   -0.01000
 37 Cu    0.00394    0.00968   -0.00498
 38 Cu    0.00958    0.00671   -0.00504
 39 Cu   -0.00379    0.00221   -0.00732
 40 Cu   -0.00371    0.00320   -0.03653
 41 Cu   -0.00668    0.00727    0.01803
 42 Cu   -0.01002    0.00621    0.03913
 43 Cu   -0.00301   -0.01672    0.02104
 44 Cu    0.00473    0.00310    0.00245
 45 Cu    0.00316   -0.00021    0.00306
 46 Cu   -0.00274   -0.00783    0.00724
 47 Cu    0.00467   -0.00415   -0.00032
 48 Cu   -0.00652   -0.00660   -0.00419
 49 Cu    0.00561    0.00514    0.00016
 50 Cu   -0.00142   -0.01683   -0.01196
 51 Cu    0.00211   -0.00398   -0.00510
 52 Cu    0.00117    0.00170    0.00248
 53 Cu   -0.00020    0.00194    0.00625
 54 Cl    0.00395   -0.00034    0.04503
 55 Cl   -0.00395    0.00045   -0.04779
 56 Cl    0.00237    0.01637   -0.00650
 57 Cl   -0.00151   -0.01558    0.00454
 58 Cl   -0.01817    0.01077    0.01608
 59 Cl    0.01932   -0.01171   -0.01852
 60 Cl   -0.00098    0.01445    0.00760
 61 Cl    0.00034   -0.01502   -0.00941
 62 Cl    0.02533   -0.01387    0.01244
 63 Cl   -0.02653    0.01505   -0.01466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.854232    1.831119   10.020725    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.553244    0.508466   11.831098    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.183820    0.512264   11.865846    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.866804    1.828658   13.689122    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569305    0.530333   15.549130    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192208    0.531945   15.529688    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.859077    1.818605   17.413600    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.579066    0.474315   19.340718    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186272    0.528880   19.241557    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.536819    3.128488   11.823453    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567112    3.135520   15.544789    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.530843    3.147348   19.328318    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.072395    1.839831    9.924067    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796787    0.510283   11.834134    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.105137    1.829153   13.698071    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806846    0.519142   15.553099    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.104809    1.817854   17.415768    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.803276    0.584841   19.341260    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.466569    1.861673   10.073444    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.532262    4.451391   10.018030    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.196281    3.142672   11.888682    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.843213    3.159163   11.823254    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.511080    1.842526   13.703837    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516657    4.453509   13.711552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.174414    3.141466   15.539468    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.818770    3.147936   15.557736    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487345    1.826762   17.386434    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494737    4.452193   17.363133    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.158776    3.143271   19.233911    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.772043    3.172280   19.176725    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.919066    4.422393   10.075147    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.887695    7.009696    9.910920    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.586081    5.776861   11.836167    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.203549    5.768093   11.865135    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.872160    4.446992   13.693545    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884075    7.075740   13.697913    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585832    5.765779   15.553079    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.179934    5.752390   15.547268    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.847892    4.435633   17.428576    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.894250    7.084487   17.417839    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.618801    5.754665   19.327933    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.224579    5.732872   19.178606    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.160397    4.447284    9.923511    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.111930    7.120128    9.911911    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.831906    5.776128   11.838185    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.123794    4.459374   13.706465    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121565    7.064521   13.701953    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824104    5.766255   15.562177    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.154307    4.466293   17.428446    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.137725    7.086414   17.420764    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.836914    5.763661   19.231054    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.504719    7.065918   10.010626    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498696    7.062927   13.721459    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507086    7.082610   17.385985    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.504257    4.457812   20.867016    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.187231    3.136571    8.384884    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.144414    1.880252   20.972937    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.546934    5.714340    8.279303    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.243495    6.782283   21.018663    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.447703    0.811640    8.233827    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.817480    0.559911    8.292199    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.873794    7.034582   20.959780    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.769063    2.140577   21.019894    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.922333    5.453695    8.231936    ( 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 09:43:22 -4456.806846  -3.23
iter:   2 09:44:14 -4456.764744  -4.12  -2.95
iter:   3 09:45:08 -4456.762067c -4.87  -3.31
iter:   4 09:46:01 -4456.763037c -5.07  -3.40
iter:   5 09:46:54 -4456.760351c -4.96  -3.42
iter:   6 09:47:47 -4456.759701c -5.59  -3.75
iter:   7 09:48:40 -4456.759859c -5.92  -3.90
iter:   8 09:49:32 -4456.759784c -6.84  -4.05c
iter:   9 09:50:25 -4456.759720c -5.90  -4.13c
iter:  10 09:51:20 -4456.759729c -6.86  -4.33c
iter:  11 09:52:13 -4456.759701c -7.36  -4.37c
iter:  12 09:53:19 -4456.759703c -7.88c -4.59c

Converged after 12 iterations.

Dipole moment: (-18.601921, -34.642718, 0.000087) |e|*Ang

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

Kinetic:       +511.797224
Potential:     -539.642057
External:        +0.000000
XC:            -4427.799886
Entropy (-ST):   -0.550813
Local:           -0.839577
--------------------------
Free energy:   -4457.035110
Extrapolated:  -4456.759703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.54972    1.90469
  0   331     -0.49313    1.83802
  0   332     -0.43094    1.71800
  0   333     -0.22115    0.85559

  1   330     -0.41143    1.66737
  1   331     -0.31987    1.33476
  1   332     -0.22662    0.88249
  1   333     -0.17033    0.62046


Fermi level: -0.25023

No gap

Forces in eV/Ang:
  0 Cu    0.00102    0.00880    0.00326
  1 Cu   -0.01107   -0.00941    0.00078
  2 Cu    0.00654    0.00021    0.00203
  3 Cu   -0.00101    0.00066   -0.00743
  4 Cu    0.00449    0.00718   -0.00830
  5 Cu   -0.00303   -0.00161    0.00005
  6 Cu   -0.01215   -0.01230    0.00509
  7 Cu    0.00917    0.02200    0.00249
  8 Cu   -0.00080    0.00011    0.00620
  9 Cu   -0.00281   -0.00111    0.01149
 10 Cu    0.00076   -0.00131   -0.00706
 11 Cu    0.01154    0.00292   -0.00390
 12 Cu    0.00929    0.00574   -0.00055
 13 Cu    0.01148   -0.00582    0.00219
 14 Cu    0.00117   -0.00607    0.01604
 15 Cu   -0.00367   -0.00144   -0.01726
 16 Cu    0.00710   -0.00915    0.00026
 17 Cu   -0.01212   -0.02174    0.00014
 18 Cu    0.00222    0.00488   -0.00640
 19 Cu   -0.00271   -0.00762    0.00547
 20 Cu   -0.00483   -0.00485   -0.01539
 21 Cu    0.00244   -0.00558    0.00857
 22 Cu   -0.00373   -0.00568    0.00508
 23 Cu    0.00127    0.00523   -0.02118
 24 Cu   -0.00167   -0.00532    0.02185
 25 Cu    0.00032   -0.00582   -0.00775
 26 Cu    0.01186   -0.00364   -0.00168
 27 Cu    0.00482    0.00490    0.01423
 28 Cu    0.00287    0.00778   -0.00681
 29 Cu    0.00315    0.00844    0.00323
 30 Cu   -0.00302   -0.00889   -0.00301
 31 Cu    0.01201    0.02195   -0.00228
 32 Cu   -0.00691    0.00880   -0.00176
 33 Cu   -0.01163    0.00343    0.00033
 34 Cu   -0.00008    0.00582    0.00834
 35 Cu    0.00373    0.00133    0.01863
 36 Cu   -0.00126    0.00626   -0.01500
 37 Cu    0.00344    0.00581   -0.00403
 38 Cu   -0.00226    0.00551   -0.01012
 39 Cu   -0.01167    0.00634   -0.00364
 40 Cu   -0.00906   -0.00500   -0.00198
 41 Cu   -0.00216   -0.00431    0.00640
 42 Cu   -0.01171   -0.00333    0.00121
 43 Cu   -0.00931   -0.02189   -0.00477
 44 Cu    0.01171    0.01234   -0.00641
 45 Cu   -0.00049    0.00128    0.00747
 46 Cu   -0.00454   -0.00705    0.00939
 47 Cu    0.00144   -0.00045    0.00816
 48 Cu    0.00272    0.00123   -0.01292
 49 Cu    0.01150    0.00967   -0.00196
 50 Cu   -0.00122   -0.00854   -0.00455
 51 Cu    0.00055    0.00007   -0.00805
 52 Cu    0.00303    0.00172    0.00053
 53 Cu   -0.00667    0.00006   -0.00360
 54 Cl    0.00562   -0.00093    0.02557
 55 Cl   -0.00556    0.00108   -0.02481
 56 Cl   -0.00236   -0.00192   -0.00693
 57 Cl    0.00247    0.00221    0.00725
 58 Cl   -0.01522    0.01215   -0.00896
 59 Cl    0.01554   -0.01176    0.00923
 60 Cl   -0.00596   -0.00423    0.01235
 61 Cl    0.00591    0.00439   -0.01202
 62 Cl    0.02212   -0.01415   -0.01486
 63 Cl   -0.02244    0.01406    0.01525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.854321    1.832771   10.021761    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552463    0.507684   11.831723    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.184168    0.512257   11.865904    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.866589    1.829111   13.688605    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569809    0.531267   15.548293    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191887    0.531703   15.529727    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.858174    1.817728   17.413220    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.579389    0.476799   19.339010    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186052    0.529133   19.241927    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.536990    3.128934   11.825113    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566995    3.135625   15.544263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.532241    3.147081   19.324594    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.073225    1.839928    9.927177    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.797370    0.509851   11.835347    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.105077    1.828724   13.699575    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806220    0.518731   15.551541    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.105125    1.817007   17.414615    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.802369    0.582453   19.338898    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.467127    1.861087   10.071539    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.531844    4.449770   10.019219    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195727    3.142139   11.886598    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.842781    3.158144   11.824763    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510186    1.841628   13.704433    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516783    4.453560   13.709405    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.174253    3.141418   15.541644    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.818420    3.147138   15.556866    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488042    1.826718   17.386249    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495289    4.452739   17.365114    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.159208    3.144921   19.232514    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.772878    3.171918   19.178334    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.918241    4.422729   10.073582    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.888604    7.012133    9.913008    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585794    5.777711   11.837172    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202866    5.768120   11.865186    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.872537    4.447787   13.694437    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884705    7.076146   13.699606    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585886    5.766211   15.551662    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180790    5.753294   15.546739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.848322    4.436660   17.426934    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.893632    7.084955   17.416478    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.618005    5.754634   19.324613    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.224041    5.733525   19.180524    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.158981    4.447536    9.927030    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.111561    7.117661    9.913326    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.832761    5.777028   11.838435    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.123933    4.459284   13.707014    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121043    7.063601   13.702915    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824369    5.765812   15.562755    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.154152    4.465863   17.426675    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.138555    7.087228   17.420040    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.836816    5.762045   19.229817    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.504909    7.065694   10.010052    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499022    7.063187   13.721481    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.506732    7.082660   17.385771    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.505115    4.457706   20.870794    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.186378    3.136704    8.381091    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.144704    1.881626   20.970290    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.546658    5.713025    8.281971    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.241276    6.784068   21.017748    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.449957    0.809900    8.234753    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.817056    0.560925    8.295652    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.874219    7.033573   20.956351    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.772482    2.138414   21.018118    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.918878    5.455859    8.233748    ( 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 09:54:44 -4456.768186  -4.11
iter:   2 09:55:37 -4456.762279  -5.08  -3.41
iter:   3 09:56:29 -4456.761785c -5.59  -3.65
iter:   4 09:57:21 -4456.761264c -5.92  -3.71
iter:   5 09:58:14 -4456.761021c -5.60  -3.84
iter:   6 09:59:10 -4456.760892c -6.23  -4.20c
iter:   7 10:00:01 -4456.760935c -6.95  -4.37c
iter:   8 10:00:46 -4456.760938c -7.56c -4.43c

Converged after 8 iterations.

Dipole moment: (-18.435073, -34.653805, -0.000228) |e|*Ang

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

Kinetic:       +512.198546
Potential:     -539.989472
External:        +0.000000
XC:            -4427.868049
Entropy (-ST):   -0.550661
Local:           -0.826633
--------------------------
Free energy:   -4457.036269
Extrapolated:  -4456.760938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.55021    1.90502
  0   331     -0.49326    1.83805
  0   332     -0.43149    1.71906
  0   333     -0.22173    0.85789

  1   330     -0.41116    1.66629
  1   331     -0.31979    1.33391
  1   332     -0.22657    0.88165
  1   333     -0.16990    0.61812


Fermi level: -0.25035

No gap

Forces in eV/Ang:
  0 Cu    0.00511    0.00435    0.00306
  1 Cu   -0.00247   -0.00277    0.00299
  2 Cu    0.00519    0.00057   -0.00185
  3 Cu    0.00243   -0.00023   -0.00363
  4 Cu    0.00261    0.00097   -0.00254
  5 Cu   -0.00227   -0.00032    0.00166
  6 Cu   -0.00298   -0.00518    0.00280
  7 Cu   -0.00132    0.00768    0.00127
  8 Cu   -0.00071   -0.00075   -0.00384
  9 Cu   -0.00252   -0.00008    0.00321
 10 Cu    0.00177   -0.00074   -0.00394
 11 Cu    0.00509    0.00816   -0.00245
 12 Cu    0.00390    0.00914   -0.00017
 13 Cu    0.00403   -0.00456   -0.00318
 14 Cu    0.00025   -0.00284    0.00513
 15 Cu   -0.00148    0.00137   -0.00541
 16 Cu    0.00066   -0.00501    0.00489
 17 Cu   -0.00080   -0.00855   -0.00052
 18 Cu    0.00018    0.00233   -0.00032
 19 Cu   -0.00713   -0.00491    0.00383
 20 Cu   -0.00290   -0.00223   -0.00852
 21 Cu    0.00222   -0.00481    0.00049
 22 Cu   -0.00366    0.00071    0.00358
 23 Cu   -0.00172    0.00266   -0.00593
 24 Cu    0.00164   -0.00264    0.00713
 25 Cu   -0.00227    0.00067   -0.00511
 26 Cu    0.00830   -0.00307    0.00193
 27 Cu    0.00295    0.00219    0.00812
 28 Cu    0.00713    0.00477   -0.00433
 29 Cu    0.00167    0.00445   -0.00234
 30 Cu   -0.00159   -0.00461    0.00211
 31 Cu    0.00061    0.00848   -0.00095
 32 Cu   -0.00077    0.00509   -0.00518
 33 Cu   -0.00816    0.00337   -0.00224
 34 Cu    0.00231   -0.00057    0.00598
 35 Cu    0.00145   -0.00128    0.00633
 36 Cu   -0.00017    0.00288   -0.00419
 37 Cu    0.00369   -0.00065   -0.00252
 38 Cu   -0.00189    0.00488   -0.00106
 39 Cu   -0.00383    0.00465    0.00300
 40 Cu   -0.00392   -0.00845   -0.00156
 41 Cu   -0.00019   -0.00190    0.00004
 42 Cu   -0.00505   -0.00860    0.00055
 43 Cu    0.00133   -0.00744   -0.00278
 44 Cu    0.00303    0.00526   -0.00320
 45 Cu   -0.00170    0.00076    0.00470
 46 Cu   -0.00247   -0.00083    0.00328
 47 Cu   -0.00248    0.00028    0.00468
 48 Cu    0.00223    0.00002   -0.00371
 49 Cu    0.00239    0.00275   -0.00325
 50 Cu   -0.00504   -0.00395   -0.00356
 51 Cu    0.00057    0.00083    0.00308
 52 Cu    0.00219    0.00045   -0.00082
 53 Cu   -0.00527   -0.00071    0.00143
 54 Cl    0.00393   -0.00065    0.01862
 55 Cl   -0.00385    0.00070   -0.02007
 56 Cl    0.00816    0.00029    0.00980
 57 Cl   -0.00809   -0.00007   -0.01173
 58 Cl    0.00799   -0.01151   -0.00226
 59 Cl   -0.00769    0.01160    0.00016
 60 Cl    0.00035   -0.00083   -0.00845
 61 Cl   -0.00053    0.00095    0.00663
 62 Cl    0.00138    0.00799   -0.00660
 63 Cl   -0.00162   -0.00789    0.00457

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    79.689    79.688   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    377.860   377.860   2.1% ||
Hamiltonian:                               159.504     0.331   0.0% |
 Atomic:                                     4.885     0.619   0.0% |
  XC Correction:                             4.265     4.265   0.0% |
 Calculate atomic Hamiltonians:             35.559    35.559   0.2% |
 Communicate:                                4.503     4.503   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.104     0.104   0.0% |
 XC 3D grid:                               114.119    15.491   0.1% |
  VdW-DF integral:                          98.628     3.614   0.0% |
   Convolution:                              5.618     5.618   0.0% |
   FFT:                                      2.971     2.971   0.0% |
   gather:                                  38.100    38.100   0.2% |
   hmm1:                                     1.816     1.816   0.0% |
   hmm2:                                     4.369     4.369   0.0% |
   iFFT:                                     3.058     3.058   0.0% |
   potential:                               33.890     0.394   0.0% |
    collect:                                 5.285     5.285   0.0% |
    p1:                                     14.842    14.842   0.1% |
    p2:                                      5.858     5.858   0.0% |
    sum:                                     7.511     7.511   0.0% |
   splines:                                  5.192     5.192   0.0% |
LCAO initialization:                       241.133     0.519   0.0% |
 LCAO eigensolver:                          11.342     0.002   0.0% |
  Blacs Orbital Layouts:                     0.636     0.001   0.0% |
   General diagonalize:                      0.622     0.622   0.0% |
   Redistribute coefs:                       0.008     0.008   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.012     0.012   0.0% |
  Distribute overlap matrix:                10.374     0.001   0.0% |
   Scalapack redistribute:                   0.018     0.018   0.0% |
   blocked summation:                       10.355    10.355   0.1% |
  Potential matrix:                          0.201     0.201   0.0% |
  SparseAtomicCorrection:                    0.014     0.014   0.0% |
  Sum over cells:                            0.104     0.104   0.0% |
 LCAO to grid:                             226.909   226.909   1.2% |
 Set positions (LCAO WFS):                   2.363     0.035   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.030     0.030   0.0% |
  ST tci:                                    0.411     0.411   0.0% |
  Scalapack redistribute:                    0.020     0.020   0.0% |
  blocked summation:                         1.700     1.700   0.0% |
  mktci:                                     0.164     0.164   0.0% |
PWDescriptor:                                0.911     0.911   0.0% |
Redistribute:                                0.240     0.240   0.0% |
SCF-cycle:                               17244.002   821.748   4.5% |-|
 Davidson:                               12267.002  3063.677  16.8% |------|
  Apply H:                                1259.564  1236.263   6.8% |--|
   HMM T:                                   23.300    23.300   0.1% |
  Subspace diag:                          2150.381     0.065   0.0% |
   calc_h_matrix:                         1606.730   331.928   1.8% ||
    Apply H:                              1274.803  1250.351   6.9% |--|
     HMM T:                                 24.452    24.452   0.1% |
   diagonalize:                             69.604    69.604   0.4% |
   rotate_psi:                             473.980   473.980   2.6% ||
  calc. matrices:                         4545.688  2100.209  11.5% |----|
   Apply H:                               2445.479  2400.008  13.2% |----|
    HMM T:                                  45.471    45.471   0.2% |
  diagonalize:                             385.284   385.284   2.1% ||
  rotate_psi:                              862.409   862.409   4.7% |-|
 Density:                                 1478.589     0.014   0.0% |
  Atomic density matrices:                   4.819     4.819   0.0% |
  Mix:                                     728.816   728.816   4.0% |-|
  Multipole moments:                         0.381     0.381   0.0% |
  Pseudo density:                          744.559   744.545   4.1% |-|
   Symmetrize density:                       0.013     0.013   0.0% |
 Hamiltonian:                             2606.949     5.762   0.0% |
  Atomic:                                   95.864    21.318   0.1% |
   XC Correction:                           74.546    74.546   0.4% |
  Calculate atomic Hamiltonians:           605.450   605.450   3.3% ||
  Communicate:                              50.850    50.850   0.3% |
  Poisson:                                   1.792     1.792   0.0% |
  XC 3D grid:                             1847.231   273.196   1.5% ||
   VdW-DF integral:                       1574.035    62.812   0.3% |
    Convolution:                            98.382    98.382   0.5% |
    FFT:                                    51.480    51.480   0.3% |
    gather:                                625.580   625.580   3.4% ||
    hmm1:                                   30.568    30.568   0.2% |
    hmm2:                                   75.256    75.256   0.4% |
    iFFT:                                   52.724    52.724   0.3% |
    potential:                             577.228     7.002   0.0% |
     collect:                               87.597    87.597   0.5% |
     p1:                                   255.994   255.994   1.4% ||
     p2:                                   105.116   105.116   0.6% |
     sum:                                  121.519   121.519   0.7% |
    splines:                                 0.004     0.004   0.0% |
 Orthonormalize:                            69.714     0.007   0.0% |
  calc_s_matrix:                             9.227     9.227   0.1% |
  inverse-cholesky:                          2.817     2.817   0.0% |
  projections:                              43.971    43.971   0.2% |
  rotate_psi_s:                             13.693    13.693   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     129.257   129.257   0.7% |
-------------------------------------------------------------------
Total:                                             18232.596 100.0%

Memory usage: 1.37 GiB
Date: Sun Oct  9 10:01:03 2022
