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

User:   thorkong@node251.cluster
Date:   Mon Oct 17 14:35:18 2022
Arch:   x86_64
Pid:    223035
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: -2481378.197003

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 63070, 63184
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=2x2, blocksize=64
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 45*48*175 grid
  Fine grid: 90*96*350 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 90*96*350 grid
  Using the BEEF-vdW Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.07 MiB
  Calculator: 834.12 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: 774.23 MiB
      Arrays psit_nG: 364.43 MiB
      Eigensolver: 391.07 MiB
      Projections: 1.48 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: 58
Number of atomic orbitals: 862
Number of bands in calculation: 378
Number of valence electrons: 622
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     1.851874    1.842086   10.044767    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572048    0.518337   11.854739    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208369    0.549454   11.826759    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885044    1.836608   13.699605    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579320    0.526826   15.560947    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185437    0.522508   15.555968    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901068    1.854575   17.424612    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575906    0.561899   19.206760    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188310    0.488633   19.210481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574574    3.144633   11.846476    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575916    3.143785   15.552326    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.546349    3.145891   19.206137    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.147069    1.821677   10.043621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794000    0.540777   11.820405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114080    1.831917   13.694773    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808982    0.523918   15.556714    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113100    1.827061   17.396972    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807880    0.526790   19.217827    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494064    1.763231    9.932089    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496146    4.525263    9.931071    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.207669    3.147945   11.830838    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.791432    3.139321   11.831411    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501104    1.833097   13.705422    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500286    4.451342   13.700374    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191019    3.143173   15.550169    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806714    3.142761   15.552225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483820    1.848780   17.430757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.483576    4.446716   17.420218    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195113    3.070202   19.320757    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.840799    3.127025   19.209886    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.850636    4.467419   10.041562    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883456    7.067453   10.032493    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578168    5.767618   11.853682    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207330    5.746015   11.820678    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884398    4.451712   13.698510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882140    7.070634   13.694193    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577138    5.762455   15.555937    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190200    5.761333   15.545038    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899950    4.455283   17.419419    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897387    7.053708   17.430112    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.544416    5.772752   19.207193    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197353    5.832220   19.317966    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.144990    4.448863   10.045121    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115261    7.033008   10.044024    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790284    5.740371   11.826573    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115409    4.450638   13.698320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111993    7.067752   13.689826    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806194    5.757852   15.551058    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116689    4.449777   17.404260    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119110    7.076103   17.395949    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839650    5.752596   19.206190    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.502840    7.106124   10.040718    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505854    7.072213   13.694900    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482985    7.045347   17.423899    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.111134    4.453599   21.202893    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.580310    3.143724    8.048163    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.867046    5.767436    8.237027    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.561128    1.853895   21.006449    ( 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 14:40:10 -4295.708424
iter:   2 14:40:58 -4259.082611  -0.79  -1.09
iter:   3 14:41:47 -4246.190497  -1.43  -1.27
iter:   4 14:42:36 -4240.319568  -1.42  -1.36
iter:   5 14:43:25 -4239.850031  -1.68  -1.51
iter:   6 14:44:14 -4236.722433  -2.00  -1.60
iter:   7 14:45:02 -4235.745355  -2.08  -1.75
iter:   8 14:45:52 -4235.347237  -2.29  -1.77
iter:   9 14:46:40 -4234.815768  -2.64  -2.19
iter:  10 14:47:30 -4234.686040  -2.66  -2.42
iter:  11 14:48:19 -4234.596167c -3.40  -2.56
iter:  12 14:49:08 -4234.588947c -4.36  -2.90
iter:  13 14:49:57 -4234.572724c -3.88  -2.99
iter:  14 14:50:45 -4234.572060c -4.71  -3.13
iter:  15 14:51:34 -4234.570986c -4.60  -3.19
iter:  16 14:52:23 -4234.570757c -4.68  -3.33
iter:  17 14:53:12 -4234.570242c -5.07  -3.49
iter:  18 14:54:01 -4234.570242c -5.91  -3.68
iter:  19 14:54:50 -4234.569787c -5.54  -3.72
iter:  20 14:55:39 -4234.569634c -6.00  -3.85
iter:  21 14:56:28 -4234.569551c -6.27  -3.96
iter:  22 14:57:17 -4234.569511c -6.69  -4.08c
iter:  23 14:58:06 -4234.569513c -6.58  -4.15c
iter:  24 14:58:55 -4234.569502c -7.15  -4.23c
iter:  25 14:59:44 -4234.569473c -6.75  -4.27c
iter:  26 15:00:33 -4234.569461c -7.47c -4.54c

Converged after 26 iterations.

Dipole moment: (-3.343171, -27.247544, 0.004566) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +430.159266
Potential:     -470.257379
External:        +0.000000
XC:            -4193.337214
Entropy (-ST):   -0.606858
Local:           -0.830704
--------------------------
Free energy:   -4234.872890
Extrapolated:  -4234.569461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.81457    1.86664
  0   310     -0.69316    1.61214
  0   311     -0.63506    1.39849
  0   312     -0.53890    0.94112

  1   309     -0.95617    1.96591
  1   310     -0.82662    1.88087
  1   311     -0.74831    1.75656
  1   312     -0.49798    0.74241


Fermi level: -0.55069

No gap

Forces in eV/Ang:
  0 Cu    0.01120   -0.02314    0.04224
  1 Cu   -0.05086   -0.06209   -0.04205
  2 Cu   -0.00931    0.00273   -0.01684
  3 Cu   -0.01829   -0.02757    0.02726
  4 Cu    0.00874   -0.00206   -0.00974
  5 Cu    0.01308    0.01587    0.02264
  6 Cu    0.04729    0.00047   -0.22401
  7 Cu    0.02079   -0.72276   -0.27807
  8 Cu    0.18327   -0.08057   -0.04781
  9 Cu    0.05243    0.06913   -0.03171
 10 Cu   -0.00389    0.00449   -0.00679
 11 Cu   -0.01228    0.73167   -0.31961
 12 Cu    0.00100    0.04185    0.05101
 13 Cu    0.05891   -0.03843   -0.02797
 14 Cu    0.01708    0.02974    0.04539
 15 Cu   -0.01914   -0.00075   -0.04869
 16 Cu   -0.05242    0.00061   -0.23377
 17 Cu   -0.19928   -0.08496   -0.07236
 18 Cu   -0.01762    0.03450   -0.04941
 19 Cu    0.18148   -0.10528    0.00263
 20 Cu   -0.06324    0.05426   -0.03442
 21 Cu    0.00767    0.00457    0.00143
 22 Cu   -0.00106   -0.00209   -0.01253
 23 Cu    0.00693    0.00923   -0.02124
 24 Cu    0.02010    0.00490   -0.02624
 25 Cu   -0.01440   -0.00842    0.00601
 26 Cu    0.01139    0.00337    0.06081
 27 Cu    0.00226   -0.00163    0.01552
 28 Cu    0.20133    0.10187   -0.01043
 29 Cu   -0.20670    0.09099   -0.07387
 30 Cu    0.00634   -0.71224    0.27018
 31 Cu    0.01646    0.72296    0.29657
 32 Cu   -0.06039   -0.00759    0.22409
 33 Cu    0.05668   -0.01186    0.22771
 34 Cu   -0.00114   -0.00359    0.00140
 35 Cu   -0.00295   -0.00095    0.00758
 36 Cu    0.01002    0.01027   -0.03550
 37 Cu   -0.00251   -0.02159   -0.02899
 38 Cu   -0.06389   -0.05613    0.01869
 39 Cu    0.06239    0.06419    0.02717
 40 Cu    0.00580    0.02215   -0.02707
 41 Cu   -0.01284   -0.07224    0.04200
 42 Cu   -0.19506   -0.08609    0.06714
 43 Cu   -0.20598    0.06148    0.06366
 44 Cu    0.00476   -0.00918   -0.05047
 45 Cu   -0.00800   -0.00282    0.04986
 46 Cu   -0.01021   -0.00499   -0.00451
 47 Cu   -0.00523   -0.00015    0.00334
 48 Cu    0.07372   -0.05516    0.02058
 49 Cu    0.00690    0.00215    0.01823
 50 Cu   -0.00207    0.00551   -0.00434
 51 Cu    0.19058    0.08394    0.04618
 52 Cu    0.01013    0.00459    0.03765
 53 Cu   -0.06734    0.05059    0.02961
 54 Cl    0.10476    0.10529   -0.08607
 55 Cl    0.08002   -0.06818    0.05623
 56 Cl   -0.07105    0.04401   -1.23110
 57 Cl   -0.09853   -0.10102    1.28679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.852994    1.839772   10.048991    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.566962    0.512128   11.850534    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207438    0.549727   11.825075    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883215    1.833851   13.702331    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580194    0.526620   15.559973    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186745    0.524095   15.558232    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.905797    1.854622   17.402211    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.577985    0.489623   19.178953    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.206637    0.480576   19.205700    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.579817    3.151546   11.843305    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575527    3.144234   15.551647    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.545121    3.219058   19.174176    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.147169    1.825862   10.048722    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799891    0.536934   11.817608    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115788    1.834891   13.699312    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807068    0.523843   15.551845    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.107858    1.827122   17.373595    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.787952    0.518294   19.210591    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.492302    1.766681    9.927148    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.514294    4.514735    9.931334    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201345    3.153371   11.827396    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.792199    3.139778   11.831554    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500998    1.832888   13.704169    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500979    4.452265   13.698250    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193029    3.143663   15.547545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805274    3.141919   15.552826    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.484959    1.849117   17.436838    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.483802    4.446553   17.421770    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.215246    3.080389   19.319714    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.820129    3.136124   19.202499    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.851270    4.396195   10.068580    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.885102    7.139749   10.062150    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572129    5.766859   11.876091    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212998    5.744829   11.843449    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884284    4.451353   13.698650    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881845    7.070539   13.694951    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578140    5.763482   15.552387    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189949    5.759174   15.542139    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.893561    4.449670   17.421288    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.903626    7.060127   17.432829    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.544996    5.774967   19.204486    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196069    5.824996   19.322166    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.125484    4.440254   10.051835    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.094663    7.039156   10.050390    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790760    5.739453   11.821526    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114609    4.450356   13.703306    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110972    7.067253   13.689375    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805671    5.757837   15.551392    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124061    4.444261   17.406318    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119800    7.076318   17.397772    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839443    5.753147   19.205756    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.521898    7.114518   10.045336    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506867    7.072672   13.698665    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.476251    7.050406   17.426860    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.121610    4.464128   21.194286    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.588312    3.136906    8.053786    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.859941    5.771837    8.113917    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.551275    1.843793   21.135128    ( 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 15:01:47 -4237.828448  -1.48
iter:   2 15:02:36 -4235.741851  -2.47  -2.03
iter:   3 15:03:24 -4235.153339  -2.75  -2.32
iter:   4 15:04:12 -4235.292381  -2.52  -2.47
iter:   5 15:05:00 -4234.848543  -3.18  -2.39
iter:   6 15:05:49 -4234.767261  -3.09  -2.80
iter:   7 15:06:36 -4234.795967c -3.60  -3.05
iter:   8 15:07:25 -4234.750003c -3.61  -3.19
iter:   9 15:08:14 -4234.747589c -4.95  -3.40
iter:  10 15:09:02 -4234.745390c -4.86  -3.47
iter:  11 15:09:50 -4234.746305c -5.16  -3.59
iter:  12 15:10:39 -4234.745828c -5.63  -3.59
iter:  13 15:11:28 -4234.744769c -5.50  -3.71
iter:  14 15:12:17 -4234.744707c -5.02  -3.80
iter:  15 15:13:05 -4234.744348c -6.08  -4.11c
iter:  16 15:13:54 -4234.744247c -6.05  -4.22c
iter:  17 15:14:42 -4234.744263c -7.10  -4.30c
iter:  18 15:15:31 -4234.744255c -6.94  -4.31c
iter:  19 15:16:20 -4234.744235c -6.63  -4.36c
iter:  20 15:17:08 -4234.744232c -7.35  -4.53c
iter:  21 15:17:57 -4234.744231c -7.09  -4.49c
iter:  22 15:18:46 -4234.744241c -7.30  -4.52c
iter:  23 15:19:35 -4234.744240c -7.95c -4.58c

Converged after 23 iterations.

Dipole moment: (-2.498991, -27.304808, 0.005203) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +421.006344
Potential:     -462.824319
External:        +0.000000
XC:            -4191.876746
Entropy (-ST):   -0.604865
Local:           -0.747088
--------------------------
Free energy:   -4235.046673
Extrapolated:  -4234.744240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.92585    1.85998
  0   310     -0.80388    1.59374
  0   311     -0.74617    1.37556
  0   312     -0.65836    0.95584

  1   309     -1.07290    1.96599
  1   310     -0.95193    1.89037
  1   311     -0.87105    1.76957
  1   312     -0.61334    0.73704


Fermi level: -0.66719

No gap

Forces in eV/Ang:
  0 Cu    0.00140   -0.11658    0.01075
  1 Cu    0.04221    0.02148    0.07195
  2 Cu    0.00815    0.03670    0.04288
  3 Cu   -0.00886   -0.01739   -0.00237
  4 Cu    0.00337   -0.02119   -0.03366
  5 Cu    0.02773   -0.00585    0.00274
  6 Cu   -0.02173   -0.00191    0.00437
  7 Cu    0.00184    0.28873    0.46305
  8 Cu    0.03251    0.00429   -0.00726
  9 Cu   -0.04514   -0.02586    0.08510
 10 Cu    0.00465    0.01860   -0.03321
 11 Cu    0.00384   -0.27139    0.48109
 12 Cu    0.00526    0.14771    0.01548
 13 Cu   -0.05057    0.03678    0.06573
 14 Cu    0.01196    0.01660    0.00477
 15 Cu   -0.02776   -0.01716   -0.03665
 16 Cu    0.01370   -0.00434   -0.00184
 17 Cu   -0.03393   -0.00132   -0.01760
 18 Cu   -0.01095   -0.00088   -0.01425
 19 Cu    0.04615   -0.01621    0.00060
 20 Cu    0.03908   -0.02648    0.05182
 21 Cu   -0.01109   -0.02385    0.04533
 22 Cu   -0.00424   -0.00043   -0.03511
 23 Cu    0.02247   -0.01129   -0.00244
 24 Cu    0.02663    0.01522   -0.02556
 25 Cu   -0.02853    0.01242   -0.00734
 26 Cu   -0.00168    0.00435   -0.01253
 27 Cu   -0.00701    0.03057   -0.03555
 28 Cu    0.05050    0.01267    0.00025
 29 Cu   -0.03118    0.01188   -0.02548
 30 Cu    0.00886    0.22604   -0.44806
 31 Cu   -0.00067   -0.24648   -0.45065
 32 Cu    0.00804   -0.00497   -0.00481
 33 Cu   -0.01738    0.00218   -0.00162
 34 Cu   -0.00030   -0.02320    0.02858
 35 Cu    0.00387    0.01965    0.02782
 36 Cu    0.00670    0.01458   -0.00350
 37 Cu   -0.00318   -0.01561    0.00231
 38 Cu    0.04685    0.03212   -0.07516
 39 Cu   -0.04114   -0.03476   -0.07547
 40 Cu    0.01081    0.11929   -0.00436
 41 Cu   -0.01237   -0.14300    0.02007
 42 Cu   -0.03458   -0.00004    0.01433
 43 Cu   -0.03118   -0.00089    0.01693
 44 Cu   -0.00522   -0.00942    0.01888
 45 Cu   -0.02091   -0.01201    0.03736
 46 Cu   -0.02652    0.01470    0.00783
 47 Cu   -0.00135    0.00191    0.02796
 48 Cu   -0.05031    0.04198   -0.09089
 49 Cu    0.00185   -0.03239   -0.04941
 50 Cu    0.00121    0.00100   -0.00679
 51 Cu    0.03354   -0.00814    0.00118
 52 Cu    0.01961    0.01451    0.02647
 53 Cu    0.04118   -0.03908   -0.06228
 54 Cl    0.10107    0.07589   -0.06821
 55 Cl    0.08644   -0.06461    0.05602
 56 Cl   -0.07933    0.06662    0.31358
 57 Cl   -0.10229   -0.08555   -0.32838

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.853198    1.830675   10.050180    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.569739    0.513225   11.855656    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207978    0.552551   11.828200    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882380    1.832283   13.702388    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580528    0.524985   15.557320    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188974    0.523788   15.558639    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.904552    1.854481   17.400590    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.578307    0.505347   19.211856    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.210716    0.480201   19.204729    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.576830    3.150176   11.849522    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575848    3.145692   15.549055    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.545307    3.204734   19.208094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.147579    1.837497   10.050348    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796546    0.539404   11.822379    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116850    1.836417   13.700072    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804784    0.522527   15.548624    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108446    1.826796   17.371415    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.783625    0.517452   19.208618    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.491313    1.766915    9.925630    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.519398    4.512579    9.931403    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.203775    3.151824   11.831049    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.791419    3.137998   11.835026    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500665    1.832837   13.701381    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502754    4.451484   13.697879    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195236    3.144867   15.545366    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802971    3.142793   15.552318    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.484930    1.849478   17.436412    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.483288    4.448871   17.419193    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.220854    3.082245   19.319642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.815947    3.137824   19.199910    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.852001    4.407228   10.036752    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.885194    7.127250   10.030354    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572215    5.766413   11.877678    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212166    5.744892   11.845312    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884251    4.449552   13.700843    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882114    7.072030   13.697139    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578739    5.764685   15.551810    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189685    5.757794   15.542063    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.896578    4.451632   17.415717    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901031    7.058034   17.427308    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.545871    5.784261   19.203917    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195013    5.813455   19.324064    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.121144    4.439500   10.053513    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.090488    7.039625   10.052237    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790403    5.738654   11.822526    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112944    4.449415   13.706592    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108859    7.068331   13.689932    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805523    5.757982   15.553555    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120866    4.446983   17.399563    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120002    7.073866   17.394161    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839517    5.753271   19.205200    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.526119    7.114629   10.045829    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.508451    7.073819   13.701012    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478805    7.047866   17.422366    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.130235    4.470837   21.188331    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.595604    3.131381    8.058551    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.853269    5.777303    8.127103    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.542611    1.836384   21.121298    ( 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 15:20:50 -4234.919794  -2.66
iter:   2 15:21:38 -4234.870388  -4.06  -2.74
iter:   3 15:22:27 -4234.872261c -3.43  -2.83
iter:   4 15:23:15 -4234.830809c -3.78  -2.85
iter:   5 15:24:04 -4234.817626c -4.10  -3.20
iter:   6 15:24:52 -4234.818791c -4.44  -3.34
iter:   7 15:25:41 -4234.815639c -4.88  -3.61
iter:   8 15:26:29 -4234.815442c -5.42  -3.77
iter:   9 15:27:18 -4234.815203c -5.58  -3.92
iter:  10 15:28:06 -4234.815283c -6.15  -4.03c
iter:  11 15:28:55 -4234.815134c -6.58  -4.01c
iter:  12 15:29:44 -4234.815069c -6.21  -4.16c
iter:  13 15:30:36 -4234.815052c -6.63  -4.26c
iter:  14 15:31:25 -4234.815056c -7.24  -4.54c
iter:  15 15:32:14 -4234.815067c -7.37  -4.65c
iter:  16 15:33:02 -4234.815067c -8.17c -4.80c

Converged after 16 iterations.

Dipole moment: (-1.286192, -27.283612, 0.009492) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +421.303109
Potential:     -463.075441
External:        +0.000000
XC:            -4191.966130
Entropy (-ST):   -0.605359
Local:           -0.773924
--------------------------
Free energy:   -4235.117746
Extrapolated:  -4234.815067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.88988    1.86086
  0   310     -0.76705    1.59318
  0   311     -0.71084    1.38122
  0   312     -0.62259    0.96026

  1   309     -1.03781    1.96651
  1   310     -0.91376    1.88878
  1   311     -0.83340    1.76753
  1   312     -0.57476    0.72813


Fermi level: -0.63054

No gap

Forces in eV/Ang:
  0 Cu   -0.00582   -0.04606    0.02417
  1 Cu   -0.02188   -0.02434   -0.00568
  2 Cu    0.00516    0.01709    0.03037
  3 Cu    0.00154   -0.00791    0.00848
  4 Cu    0.00165   -0.01049   -0.01673
  5 Cu    0.01462    0.00645    0.00147
  6 Cu   -0.03841    0.00031    0.03829
  7 Cu    0.00271    0.05662    0.19506
  8 Cu    0.01094    0.00366   -0.01932
  9 Cu    0.02029    0.02429    0.00266
 10 Cu    0.00554    0.00691   -0.01611
 11 Cu   -0.01032   -0.07177    0.22522
 12 Cu    0.00565    0.05942    0.03069
 13 Cu    0.01759   -0.01159   -0.01490
 14 Cu    0.00104    0.00683    0.01236
 15 Cu   -0.01402    0.00114   -0.02232
 16 Cu    0.03413   -0.00315    0.03051
 17 Cu   -0.01157    0.01228   -0.02451
 18 Cu   -0.00936   -0.02788    0.02368
 19 Cu    0.02760    0.00034    0.02650
 20 Cu   -0.01992    0.01592   -0.01483
 21 Cu   -0.00850   -0.01086    0.03522
 22 Cu   -0.00370    0.00227   -0.00804
 23 Cu    0.01143    0.00266    0.00133
 24 Cu    0.01337   -0.00248   -0.01779
 25 Cu   -0.01846   -0.00279   -0.00526
 26 Cu   -0.00449    0.00367   -0.02557
 27 Cu   -0.00398    0.01747   -0.02808
 28 Cu    0.03120   -0.01618   -0.03302
 29 Cu   -0.00061    0.01155   -0.03768
 30 Cu   -0.00702    0.05852   -0.21835
 31 Cu    0.00277   -0.04544   -0.20154
 32 Cu    0.03053   -0.00402   -0.03600
 33 Cu   -0.03672    0.00104   -0.03767
 34 Cu    0.00088   -0.01043    0.01414
 35 Cu    0.00145    0.00767    0.01306
 36 Cu    0.00249    0.00738   -0.01462
 37 Cu    0.00183   -0.00798   -0.01114
 38 Cu   -0.02173   -0.01926    0.00241
 39 Cu    0.02826    0.02052    0.00336
 40 Cu    0.00060    0.04111   -0.02199
 41 Cu   -0.00846   -0.00984   -0.07233
 42 Cu   -0.00532    0.01277    0.02732
 43 Cu   -0.01010    0.00076    0.02472
 44 Cu   -0.00636   -0.00566    0.02847
 45 Cu   -0.01261    0.00472    0.02446
 46 Cu   -0.01653   -0.00123    0.00234
 47 Cu   -0.00326    0.00299    0.00343
 48 Cu    0.02325   -0.01676    0.01212
 49 Cu   -0.00108   -0.01531   -0.03733
 50 Cu    0.00732    0.00135   -0.01187
 51 Cu    0.01092   -0.02155    0.01425
 52 Cu    0.01220   -0.00213    0.01761
 53 Cu   -0.02421    0.01490    0.02234
 54 Cl    0.08466    0.03437    0.02393
 55 Cl    0.07857   -0.04698    0.00579
 56 Cl   -0.07556    0.04724    0.05544
 57 Cl   -0.09569   -0.05860   -0.04594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.852385    1.822098   10.054480    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.566213    0.509021   11.855049    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208791    0.555623   11.833265    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882384    1.830629   13.703950    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580896    0.523109   15.554272    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191661    0.524895   15.559094    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.898670    1.854516   17.404760    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.578935    0.510697   19.244631    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.214342    0.480120   19.201182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.580090    3.154393   11.850448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576737    3.146998   15.546136    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.543598    3.197218   19.245458    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.148532    1.848641   10.055801    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799385    0.537568   11.820374    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117272    1.837911   13.702470    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802139    0.522544   15.544324    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113531    1.826262   17.374207    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.779747    0.518649   19.203939    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.489574    1.762783    9.928827    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.525775    4.511569    9.935635    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.200425    3.154578   11.828872    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.790035    3.136096   11.841041    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500030    1.833176   13.699675    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.504833    4.451884   13.697883    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197776    3.144656   15.542081    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.799656    3.142391   15.551469    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.484301    1.850129   17.432769    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.482611    4.451908   17.414547    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.228016    3.080678   19.314316    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.813768    3.140557   19.193058    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.851024    4.412398   10.000350    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.885770    7.124063    9.996825    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576608    5.765664   11.873869    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206673    5.744974   11.841299    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884379    4.447654   13.703360    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882354    7.073420   13.699532    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579283    5.766079   15.549150    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189923    5.756197   15.540064    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.893004    4.448382   17.415573    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.905680    7.061529   17.427385    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.546116    5.792069   19.200154    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.193446    5.809956   19.313138    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.118288    4.440777   10.058563    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.086810    7.040271   10.056867    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789388    5.737590   11.826777    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110682    4.450030   13.711248    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105904    7.068227   13.690337    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804948    5.758473   15.554385    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124735    4.444230   17.400831    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119908    7.071159   17.387943    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840671    5.753543   19.203218    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.529815    7.111864   10.048502    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.510655    7.073653   13.704375    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.474757    7.050312   17.425597    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.145502    4.477899   21.190755    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.609558    3.122743    8.060472    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.839937    5.785791    8.128077    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.525636    1.825426   21.122179    ( 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 15:34:17 -4234.887450  -2.79
iter:   2 15:35:05 -4234.866419  -4.14  -2.92
iter:   3 15:35:54 -4234.849650c -3.86  -3.02
iter:   4 15:36:42 -4234.849631c -4.42  -3.25
iter:   5 15:37:30 -4234.846839c -5.16  -3.37
iter:   6 15:38:18 -4234.846775c -4.45  -3.48
iter:   7 15:39:06 -4234.846298c -5.68  -3.74
iter:   8 15:39:56 -4234.844874c -5.06  -3.86
iter:   9 15:40:45 -4234.844759c -6.05  -4.04c
iter:  10 15:41:35 -4234.844767c -6.26  -4.16c
iter:  11 15:42:24 -4234.844721c -6.65  -4.22c
iter:  12 15:43:14 -4234.844723c -6.62  -4.40c
iter:  13 15:44:03 -4234.844713c -7.41c -4.56c

Converged after 13 iterations.

Dipole moment: (1.000410, -27.273032, 0.002728) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +421.531032
Potential:     -463.298077
External:        +0.000000
XC:            -4191.999250
Entropy (-ST):   -0.605271
Local:           -0.775782
--------------------------
Free energy:   -4235.147348
Extrapolated:  -4234.844713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.87430    1.86026
  0   310     -0.75289    1.59623
  0   311     -0.69490    1.37765
  0   312     -0.60754    0.96053

  1   309     -1.02584    1.96752
  1   310     -0.89938    1.88953
  1   311     -0.81705    1.76495
  1   312     -0.56156    0.73692


Fermi level: -0.61544

No gap

Forces in eV/Ang:
  0 Cu   -0.00952   -0.00345    0.02180
  1 Cu   -0.03264   -0.02952   -0.02326
  2 Cu   -0.00170    0.00205    0.02402
  3 Cu   -0.00385   -0.00210   -0.00716
  4 Cu    0.00117    0.00232    0.00269
  5 Cu   -0.01190    0.00828    0.00851
  6 Cu   -0.03574    0.00030    0.04576
  7 Cu    0.00531   -0.07361   -0.00470
  8 Cu   -0.00205    0.00222   -0.02048
  9 Cu    0.03545    0.03169   -0.02066
 10 Cu    0.00161   -0.00491    0.00309
 11 Cu   -0.00442    0.05739    0.03955
 12 Cu    0.00369    0.01058    0.02567
 13 Cu    0.03383   -0.03100   -0.02809
 14 Cu    0.00439    0.00059   -0.00638
 15 Cu    0.01057    0.00881    0.00500
 16 Cu    0.03387   -0.00138    0.03523
 17 Cu    0.00265    0.01999   -0.02431
 18 Cu   -0.00555   -0.01532    0.02333
 19 Cu    0.00926   -0.01615    0.01262
 20 Cu   -0.03233    0.03342   -0.03726
 21 Cu   -0.00300   -0.00663    0.02666
 22 Cu   -0.00093    0.00183   -0.00550
 23 Cu   -0.01293    0.00629   -0.00334
 24 Cu   -0.01239   -0.00742    0.00505
 25 Cu    0.00925   -0.00503    0.01052
 26 Cu   -0.00116   -0.00001   -0.03303
 27 Cu   -0.00057    0.01177   -0.02546
 28 Cu    0.00628    0.01047   -0.00092
 29 Cu    0.01116    0.00655   -0.03126
 30 Cu   -0.00823   -0.05787   -0.03282
 31 Cu    0.00612    0.09187    0.00238
 32 Cu    0.03434    0.00194   -0.03657
 33 Cu   -0.03627   -0.00309   -0.04512
 34 Cu    0.00157    0.00383   -0.00229
 35 Cu   -0.00232   -0.00532   -0.00424
 36 Cu    0.00698    0.00046    0.00446
 37 Cu   -0.00493   -0.00170    0.00558
 38 Cu   -0.03391   -0.03026    0.03062
 39 Cu    0.02077    0.03043    0.01292
 40 Cu    0.00333   -0.00295   -0.01847
 41 Cu   -0.00989   -0.01043   -0.03831
 42 Cu    0.00708    0.01944    0.03066
 43 Cu    0.00169   -0.00722    0.02676
 44 Cu   -0.00335    0.00082    0.03140
 45 Cu    0.00842    0.00799   -0.00176
 46 Cu    0.00886   -0.00605   -0.01045
 47 Cu   -0.00181    0.00098    0.01115
 48 Cu    0.03845   -0.03470    0.03654
 49 Cu   -0.00021   -0.00610   -0.02370
 50 Cu    0.00445    0.00135   -0.01246
 51 Cu   -0.00128   -0.02314    0.02329
 52 Cu   -0.00913   -0.00542   -0.00483
 53 Cu   -0.01824    0.03769    0.02668
 54 Cl    0.07036    0.00778   -0.03019
 55 Cl    0.06603   -0.02094    0.01801
 56 Cl   -0.06936    0.01749   -0.18997
 57 Cl   -0.08728   -0.02025    0.19745

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.850861    1.814788   10.059638    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.561351    0.503680   11.853502    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209086    0.558187   11.839678    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881551    1.829073   13.703681    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581333    0.522053   15.552406    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191995    0.526363   15.560591    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891063    1.854519   17.411791    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.580041    0.508038   19.269136    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.217216    0.480169   19.196584    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.585144    3.159939   11.850287    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577430    3.147410   15.544403    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.542359    3.197331   19.278099    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.149567    1.858899   10.062118    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.803924    0.533522   11.817493    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118435    1.839187   13.702923    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801618    0.523252   15.542008    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120317    1.825740   17.379050    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.776743    0.521429   19.197975    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.487740    1.759152    9.932664    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.531665    4.508109    9.939092    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195539    3.159676   11.824281    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.788789    3.133787   11.848342    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499523    1.833539   13.697214    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.504608    4.452616   13.697283    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197983    3.144017   15.540590    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.798682    3.141861   15.552349    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483889    1.850529   17.426757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.482072    4.455571   17.408311    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.234033    3.082207   19.311965    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.812646    3.143262   19.185045    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.849792    4.410081    9.969715    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.886875    7.131224    9.972119    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.582982    5.765447   11.868204    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199314    5.744606   11.834509    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884628    4.446729   13.704885    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882236    7.073819   13.700749    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580667    5.767159   15.548409    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189264    5.754792   15.539932    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.888027    4.443652   17.417611    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.909492    7.066344   17.427172    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.546985    5.798276   19.195902    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191083    5.802868   19.304246    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.116297    4.443547   10.065417    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.083809    7.039800   10.063083    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.788396    5.736964   11.833041    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110267    4.451008   13.714167    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105099    7.067761   13.689302    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804411    5.758858   15.557005    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130386    4.439387   17.403814    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119921    7.068343   17.380923    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.841765    5.753886   19.200529    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.532881    7.107753   10.052941    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.510924    7.073280   13.706001    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.471510    7.055490   17.428896    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.164426    4.484380   21.185469    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.626854    3.114318    8.065454    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.822684    5.793646    8.106631    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.503739    1.815424   21.145211    ( 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 15:45:18 -4234.875622  -2.98
iter:   2 15:46:07 -4234.873966  -4.21  -3.17
iter:   3 15:46:56 -4234.868264c -5.01  -3.20
iter:   4 15:47:45 -4234.866285c -4.46  -3.33
iter:   5 15:48:33 -4234.865321c -5.63  -3.64
iter:   6 15:49:22 -4234.865299c -5.11  -3.73
iter:   7 15:50:11 -4234.865177c -6.27  -3.94
iter:   8 15:50:59 -4234.865015c -5.84  -4.08c
iter:   9 15:51:48 -4234.865003c -6.95  -4.31c
iter:  10 15:52:36 -4234.865003c -7.08  -4.38c
iter:  11 15:53:25 -4234.865009c -6.87  -4.42c
iter:  12 15:54:14 -4234.865009c -6.67  -4.53c
iter:  13 15:55:02 -4234.865000c -7.98c -4.81c

Converged after 13 iterations.

Dipole moment: (3.749930, -27.238323, 0.005055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +420.897077
Potential:     -462.804313
External:        +0.000000
XC:            -4191.870252
Entropy (-ST):   -0.604565
Local:           -0.785229
--------------------------
Free energy:   -4235.167283
Extrapolated:  -4234.865000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.87535    1.85888
  0   310     -0.75425    1.59382
  0   311     -0.69554    1.37139
  0   312     -0.60913    0.95798

  1   309     -1.03094    1.96847
  1   310     -0.90434    1.89249
  1   311     -0.81929    1.76526
  1   312     -0.56468    0.74170


Fermi level: -0.61754

No gap

Forces in eV/Ang:
  0 Cu   -0.00558    0.01678    0.00635
  1 Cu   -0.02003   -0.01871   -0.02620
  2 Cu   -0.00330   -0.01070    0.00402
  3 Cu   -0.00140    0.00596   -0.01558
  4 Cu    0.00081    0.01285    0.00930
  5 Cu   -0.02339    0.00672   -0.00051
  6 Cu   -0.01508    0.00291    0.04746
  7 Cu    0.00432   -0.08457   -0.06036
  8 Cu   -0.00879    0.00829   -0.01506
  9 Cu    0.02631    0.02259   -0.02889
 10 Cu   -0.00133   -0.01389    0.00974
 11 Cu    0.00014    0.07248   -0.02411
 12 Cu   -0.00317   -0.01575    0.00561
 13 Cu    0.02070   -0.02604   -0.02117
 14 Cu    0.00127   -0.00675   -0.01678
 15 Cu    0.01970    0.01462    0.01566
 16 Cu    0.02332    0.00225    0.03261
 17 Cu    0.01329    0.02203   -0.01445
 18 Cu   -0.00322   -0.01525    0.02817
 19 Cu   -0.01143   -0.01145    0.00643
 20 Cu   -0.01893    0.02654   -0.03857
 21 Cu   -0.00069    0.00305    0.00871
 22 Cu   -0.00003    0.00171    0.00588
 23 Cu   -0.02514    0.00689   -0.00010
 24 Cu   -0.02475   -0.01279    0.01576
 25 Cu    0.02369   -0.00421    0.00833
 26 Cu   -0.00502    0.00136   -0.02119
 27 Cu    0.00380    0.00059   -0.01448
 28 Cu   -0.01247   -0.00689   -0.00641
 29 Cu    0.01837   -0.00187   -0.01692
 30 Cu   -0.00594   -0.06074    0.02210
 31 Cu    0.00715    0.09047    0.04784
 32 Cu    0.02699    0.00579   -0.03262
 33 Cu   -0.01925   -0.00604   -0.04732
 34 Cu    0.00343    0.01447   -0.00963
 35 Cu   -0.00305   -0.01483   -0.01030
 36 Cu    0.00272   -0.00732    0.01280
 37 Cu   -0.00495    0.00634    0.01521
 38 Cu   -0.02339   -0.02580    0.03800
 39 Cu    0.00941    0.01859    0.01871
 40 Cu   -0.00322   -0.02319   -0.01062
 41 Cu   -0.00392    0.02322   -0.04130
 42 Cu    0.01666    0.02348    0.01801
 43 Cu    0.01271   -0.00903    0.01248
 44 Cu   -0.00473    0.00224    0.02210
 45 Cu    0.01658    0.01227   -0.01597
 46 Cu    0.02151   -0.00669   -0.00686
 47 Cu    0.00176    0.00052   -0.00045
 48 Cu    0.02920   -0.02866    0.03859
 49 Cu   -0.00083    0.00637   -0.00080
 50 Cu    0.00336    0.00418   -0.01461
 51 Cu   -0.01213   -0.02365    0.01748
 52 Cu   -0.01981   -0.01159   -0.01442
 53 Cu   -0.00781    0.03286    0.02076
 54 Cl    0.06339   -0.01480    0.01191
 55 Cl    0.06338   -0.00981    0.00803
 56 Cl   -0.06547    0.00648   -0.14268
 57 Cl   -0.08090   -0.00040    0.16173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.848684    1.804344   10.067008    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.554406    0.496048   11.851292    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209506    0.561850   11.848841    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880359    1.826850   13.703298    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581959    0.520544   15.549741    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192472    0.528461   15.562729    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.880196    1.854524   17.421838    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.581621    0.504240   19.304147    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.221323    0.480240   19.190015    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.592364    3.167863   11.850057    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578420    3.148000   15.541927    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.540589    3.197492   19.324735    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.151046    1.873555   10.071144    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810410    0.527742   11.813376    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120096    1.841010   13.703569    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800874    0.524263   15.538701    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.130012    1.824995   17.385970    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.772452    0.525401   19.189456    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.485119    1.753965    9.938147    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.540079    4.503165    9.944030    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188560    3.166958   11.817722    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.787009    3.130487   11.858774    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498799    1.834057   13.693697    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.504287    4.453662   13.696426    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198278    3.143104   15.538459    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.797290    3.141104   15.553606    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483299    1.851100   17.418166    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481303    4.460803   17.399401    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.242629    3.084391   19.308606    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.811044    3.147129   19.173598    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.848033    4.406771    9.925946    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.888455    7.141455    9.936821    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.592090    5.765136   11.860111    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188801    5.744079   11.824808    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884984    4.445408   13.707063    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882068    7.074390   13.702487    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582646    5.768702   15.547349    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188322    5.752784   15.539744    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880916    4.436894   17.420522    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.914938    7.073223   17.426867    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.548226    5.807144   19.189828    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187707    5.792741   19.291542    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.113451    4.447504   10.075210    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.079522    7.039128   10.071965    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786980    5.736070   11.841990    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109675    4.452405   13.718338    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.103949    7.067095   13.687824    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803643    5.759408   15.560748    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.138459    4.432468   17.408076    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119939    7.064320   17.370894    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.843329    5.754375   19.196688    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.537261    7.101879   10.059284    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.511309    7.072747   13.708323    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.466873    7.062888   17.433611    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.191463    4.493639   21.177917    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.651566    3.102282    8.072573    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.798035    5.804868    8.075990    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.472453    1.801135   21.178117    ( 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 15:56:18 -4234.887848  -2.66
iter:   2 15:57:06 -4234.881863  -4.01  -3.08
iter:   3 15:57:55 -4234.881435c -4.56  -3.16
iter:   4 15:58:44 -4234.876133c -4.36  -3.18
iter:   5 15:59:33 -4234.874778c -5.27  -3.45
iter:   6 16:00:23 -4234.874244c -4.58  -3.57
iter:   7 16:01:11 -4234.874194c -5.90  -3.82
iter:   8 16:02:00 -4234.873472c -5.30  -3.90
iter:   9 16:02:48 -4234.873484c -6.26  -4.16c
iter:  10 16:03:36 -4234.873446c -6.20  -4.25c
iter:  11 16:04:25 -4234.873492c -6.48  -4.37c
iter:  12 16:05:14 -4234.873520c -6.82  -4.45c
iter:  13 16:06:03 -4234.873435c -6.57  -4.56c
iter:  14 16:06:52 -4234.873428c -7.48c -4.77c

Converged after 14 iterations.

Dipole moment: (7.271345, -27.180960, 0.006925) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +420.291945
Potential:     -462.358710
External:        +0.000000
XC:            -4191.718214
Entropy (-ST):   -0.603585
Local:           -0.786656
--------------------------
Free energy:   -4235.175220
Extrapolated:  -4234.873428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.87608    1.85700
  0   310     -0.75528    1.59017
  0   311     -0.69540    1.36142
  0   312     -0.61060    0.95457

  1   309     -1.03692    1.96963
  1   310     -0.91051    1.89650
  1   311     -0.82145    1.76526
  1   312     -0.56839    0.74898


Fermi level: -0.61969

No gap

Forces in eV/Ang:
  0 Cu   -0.00280    0.04424   -0.01211
  1 Cu   -0.00444   -0.00327   -0.02969
  2 Cu   -0.00721   -0.02547   -0.02080
  3 Cu   -0.00263    0.01779   -0.02599
  4 Cu   -0.00165    0.02789    0.01927
  5 Cu   -0.04188    0.00605   -0.01342
  6 Cu    0.01292    0.00944    0.05315
  7 Cu    0.00447   -0.10087   -0.13898
  8 Cu   -0.02095    0.01845   -0.00490
  9 Cu    0.01317    0.01020   -0.03787
 10 Cu   -0.00402   -0.02646    0.02117
 11 Cu    0.00556    0.09236   -0.11006
 12 Cu   -0.01027   -0.04835   -0.01689
 13 Cu    0.00611   -0.01789   -0.01419
 14 Cu    0.00137   -0.01593   -0.02989
 15 Cu    0.03634    0.02145    0.02904
 16 Cu    0.00744    0.00595    0.03094
 17 Cu    0.03059    0.02472   -0.00220
 18 Cu   -0.00091   -0.01432    0.03687
 19 Cu   -0.04044   -0.00678   -0.00270
 20 Cu   -0.00284    0.01702   -0.04199
 21 Cu    0.00531    0.01426   -0.01493
 22 Cu    0.00150    0.00190    0.02299
 23 Cu   -0.04422    0.00740    0.00641
 24 Cu   -0.04521   -0.01784    0.03024
 25 Cu    0.04616   -0.00364    0.00602
 26 Cu   -0.00931    0.00543   -0.00645
 27 Cu    0.00725   -0.01383    0.00192
 28 Cu   -0.04064   -0.03031   -0.01346
 29 Cu    0.03060   -0.01240    0.00285
 30 Cu   -0.00498   -0.06419    0.09508
 31 Cu    0.00953    0.09005    0.10993
 32 Cu    0.01555    0.00921   -0.02687
 33 Cu    0.00413   -0.01007   -0.05159
 34 Cu    0.00423    0.02852   -0.02040
 35 Cu   -0.00319   -0.02788   -0.01846
 36 Cu    0.00159   -0.01911    0.02388
 37 Cu   -0.00902    0.01759    0.02768
 38 Cu   -0.00728   -0.01978    0.04870
 39 Cu   -0.00655    0.00251    0.02657
 40 Cu   -0.00730   -0.05035    0.00080
 41 Cu   -0.00090    0.06826   -0.04783
 42 Cu    0.03262    0.02691    0.00278
 43 Cu    0.02971   -0.01158   -0.00536
 44 Cu   -0.00599    0.00238    0.01205
 45 Cu    0.03108    0.01520   -0.03487
 46 Cu    0.04123   -0.00869   -0.00102
 47 Cu    0.00597   -0.00130   -0.01564
 48 Cu    0.01822   -0.02013    0.04241
 49 Cu    0.00110    0.02066    0.03003
 50 Cu    0.00152    0.00568   -0.01806
 51 Cu   -0.02988   -0.02480    0.01007
 52 Cu   -0.03730   -0.01739   -0.02617
 53 Cu    0.00365    0.02530    0.01533
 54 Cl    0.04802   -0.04849    0.05375
 55 Cl    0.05507    0.01178   -0.00043
 56 Cl   -0.05643   -0.00963   -0.13611
 57 Cl   -0.06761    0.02763    0.17394

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.848324    1.806669   10.066250    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.554306    0.495795   11.849393    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208957    0.560064   11.847850    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879969    1.828247   13.700752    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581859    0.522836   15.551053    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188869    0.529013   15.561585    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.880596    1.855376   17.427639    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.582097    0.499300   19.298598    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.219627    0.482143   19.189272    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.593256    3.168710   11.847617    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578144    3.145769   15.543424    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.541116    3.201696   19.322690    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.150214    1.871376   10.070049    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810539    0.526329   11.812746    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120426    1.839754   13.700757    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803957    0.526098   15.540940    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.131367    1.825464   17.389507    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.775047    0.528005   19.188793    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.484825    1.752383    9.941698    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.536915    4.502256    9.943952    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188584    3.168453   11.814217    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.787287    3.131372   11.858377    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498863    1.834252   13.695264    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500381    4.454241   13.696978    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194335    3.141584   15.540952    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801249    3.140903   15.554153    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.482377    1.851670   17.416931    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481859    4.460115   17.398735    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.239460    3.081725   19.307318    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.813794    3.146125   19.173201    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847598    4.404471    9.927224    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.889378    7.146216    9.939798    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594124    5.765943   11.856843    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188433    5.743159   11.819194    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885392    4.447746   13.705582    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881810    7.072045   13.701146    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582957    5.767144   15.549586    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187391    5.754187   15.542428    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880625    4.435256   17.424241    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.913903    7.073212   17.428332    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.547735    5.804219   19.189649    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.187342    5.796944   19.286846    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.116275    4.450328   10.075954    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.082076    7.037891   10.071951    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786297    5.736165   11.843814    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112335    4.453734   13.715603    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107472    7.066445   13.687744    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804160    5.759329   15.559823    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139755    4.430898   17.411050    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120057    7.065676   17.372637    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.843547    5.754927   19.194769    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.534750    7.099084   10.060443    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.508041    7.071280   13.706209    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.467676    7.065015   17.434391    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.198133    4.490251   21.181731    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.658652    3.102227    8.073484    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.790886    5.805147    8.067543    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.463747    1.802276   21.189885    ( 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 16:08:09 -4234.910588  -3.39
iter:   2 16:08:58 -4234.893252  -4.50  -3.02
iter:   3 16:09:46 -4234.889766c -4.70  -3.21
iter:   4 16:10:35 -4234.888778c -4.65  -3.31
iter:   5 16:11:24 -4234.885529c -4.91  -3.39
iter:   6 16:12:13 -4234.884684c -5.04  -3.73
iter:   7 16:13:02 -4234.884696c -6.10  -3.99
iter:   8 16:13:51 -4234.884429c -5.84  -4.09c
iter:   9 16:14:40 -4234.884411c -6.66  -4.30c
iter:  10 16:15:29 -4234.884415c -6.56  -4.37c
iter:  11 16:16:19 -4234.884408c -7.69c -4.51c

Converged after 11 iterations.

Dipole moment: (8.217362, -27.166417, -0.001845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +419.780218
Potential:     -461.946034
External:        +0.000000
XC:            -4191.599762
Entropy (-ST):   -0.603328
Local:           -0.817166
--------------------------
Free energy:   -4235.186071
Extrapolated:  -4234.884408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.88791    1.85639
  0   310     -0.76663    1.58712
  0   311     -0.70708    1.35879
  0   312     -0.62137    0.94698

  1   309     -1.04976    1.96980
  1   310     -0.92451    1.89817
  1   311     -0.83409    1.76599
  1   312     -0.58185    0.75447


Fermi level: -0.63198

No gap

Forces in eV/Ang:
  0 Cu    0.00220    0.02212   -0.01238
  1 Cu    0.00089    0.00524   -0.01756
  2 Cu   -0.00366   -0.01755   -0.01540
  3 Cu    0.00088    0.01405   -0.02112
  4 Cu   -0.00188    0.01797    0.01120
  5 Cu   -0.01970   -0.00238   -0.01342
  6 Cu    0.00842    0.00355    0.02277
  7 Cu   -0.00158   -0.01440   -0.03352
  8 Cu   -0.00517    0.00724    0.00821
  9 Cu    0.00026    0.00073   -0.02517
 10 Cu   -0.00169   -0.01365    0.00950
 11 Cu    0.00958    0.02945   -0.03744
 12 Cu   -0.01326   -0.02437   -0.01445
 13 Cu   -0.00214   -0.00093    0.00141
 14 Cu   -0.00078   -0.01008   -0.02179
 15 Cu    0.01681    0.00703    0.01845
 16 Cu    0.00160    0.00437    0.01414
 17 Cu    0.01597    0.00831    0.00839
 18 Cu    0.00034    0.00105    0.01402
 19 Cu   -0.02066   -0.01079   -0.01129
 20 Cu    0.00496   -0.00182   -0.01701
 21 Cu    0.00559    0.01216   -0.01300
 22 Cu   -0.00015    0.00319    0.01566
 23 Cu   -0.02235   -0.00286    0.01199
 24 Cu   -0.02278   -0.00527    0.01730
 25 Cu    0.02340    0.00385   -0.00203
 26 Cu    0.00203    0.00216   -0.00232
 27 Cu    0.00862   -0.01264    0.00690
 28 Cu   -0.02336    0.00504    0.01997
 29 Cu    0.00405   -0.00520    0.01736
 30 Cu   -0.00227   -0.02298    0.04376
 31 Cu    0.00513    0.03077    0.04075
 32 Cu    0.00561    0.00580   -0.00958
 33 Cu    0.00711   -0.00713   -0.02426
 34 Cu    0.00195    0.01458   -0.00881
 35 Cu    0.00158   -0.01540   -0.00656
 36 Cu   -0.00290   -0.01425    0.02154
 37 Cu   -0.00367    0.01157    0.02385
 38 Cu    0.00396   -0.00606    0.02794
 39 Cu   -0.01274   -0.00323    0.00920
 40 Cu   -0.00518   -0.02493    0.00889
 41 Cu    0.00552    0.00238    0.01901
 42 Cu    0.00760    0.01002   -0.00441
 43 Cu    0.01025   -0.00491   -0.01061
 44 Cu    0.00054   -0.00074   -0.00087
 45 Cu    0.01526    0.00360   -0.02153
 46 Cu    0.01912    0.00030    0.00843
 47 Cu    0.00602    0.00034   -0.01228
 48 Cu    0.00211   -0.00153    0.01454
 49 Cu    0.00058    0.01773    0.02090
 50 Cu   -0.00728    0.00435   -0.00940
 51 Cu   -0.00894   -0.00807   -0.00101
 52 Cu   -0.01955   -0.00695   -0.01294
 53 Cu    0.00996    0.00846   -0.00732
 54 Cl    0.05187   -0.02653   -0.03710
 55 Cl    0.05308    0.00197    0.01809
 56 Cl   -0.04954    0.00087   -0.03005
 57 Cl   -0.05990    0.00465    0.00764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.848544    1.810253   10.064197    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.554499    0.496581   11.846370    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208288    0.557012   11.845454    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879998    1.830763   13.696749    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581545    0.526156   15.553011    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184955    0.528767   15.559184    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881737    1.856142   17.433109    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.581965    0.497541   19.294262    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.218332    0.483870   19.190328    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.593430    3.168998   11.843315    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577846    3.143124   15.545158    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.542756    3.205641   19.318859    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.147946    1.867604   10.067618    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810111    0.525909   11.812974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120417    1.837891   13.696599    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807289    0.527624   15.544297    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.132208    1.826246   17.393003    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.778287    0.530117   19.189867    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.484754    1.752024    9.944900    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.532917    4.500346    9.942232    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189461    3.168491   11.810762    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.788168    3.133390   11.856513    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498831    1.834815   13.697993    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495953    4.453900   13.699026    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189835    3.140401   15.544214    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805819    3.141498   15.553943    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.482443    1.852171   17.416022    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.483325    4.458116   17.399408    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.235029    3.081790   19.310100    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.815243    3.145041   19.175691    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847121    4.401809    9.932065    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.890416    7.150737    9.944654    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595749    5.767045   11.854107    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189187    5.741820   11.813542    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885807    4.450537   13.703948    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882013    7.069105   13.699887    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582605    5.764560   15.553548    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186568    5.756312   15.546889    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881284    4.433953   17.429376    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.911535    7.072625   17.429899    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.546833    5.800027   19.190936    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188058    5.797893   19.288481    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.118261    4.452770   10.075545    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.084417    7.036729   10.070372    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786171    5.736036   11.844374    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115330    4.454619   13.711650    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111263    7.066374   13.689077    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805231    5.759380   15.557773    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.140294    4.430360   17.413859    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120173    7.068658   17.376049    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.842479    5.755756   19.192737    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.532655    7.096903   10.060604    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504209    7.069847   13.703723    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.469567    7.066805   17.433288    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.208576    4.485462   21.176631    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.669341    3.102220    8.076760    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.780757    5.805685    8.062821    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.451459    1.802922   21.191794    ( 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 16:17:35 -4234.967325  -3.21
iter:   2 16:18:25 -4234.899106  -3.95  -2.79
iter:   3 16:19:14 -4234.896640c -4.61  -3.22
iter:   4 16:20:03 -4234.892977c -5.11  -3.29
iter:   5 16:20:53 -4234.891391c -4.65  -3.44
iter:   6 16:21:42 -4234.890603c -5.52  -3.80
iter:   7 16:22:32 -4234.890599c -5.80  -3.94
iter:   8 16:23:22 -4234.890573c -6.67  -4.06c
iter:   9 16:24:11 -4234.890483c -6.07  -4.20c
iter:  10 16:25:01 -4234.890454c -6.70  -4.48c
iter:  11 16:25:50 -4234.890451c -7.24  -4.60c
iter:  12 16:26:40 -4234.890454c -7.84c -4.63c

Converged after 12 iterations.

Dipole moment: (9.470739, -27.109262, 0.003966) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +419.518027
Potential:     -461.749810
External:        +0.000000
XC:            -4191.563998
Entropy (-ST):   -0.603198
Local:           -0.793075
--------------------------
Free energy:   -4235.192053
Extrapolated:  -4234.890454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.88951    1.85614
  0   310     -0.76779    1.58504
  0   311     -0.70882    1.35854
  0   312     -0.62176    0.94000

  1   309     -1.05288    1.97019
  1   310     -0.92782    1.89962
  1   311     -0.83499    1.76413
  1   312     -0.58277    0.75037


Fermi level: -0.63378

No gap

Forces in eV/Ang:
  0 Cu   -0.00193   -0.00299   -0.01432
  1 Cu    0.00279    0.00515   -0.00416
  2 Cu   -0.00027   -0.00604   -0.00189
  3 Cu   -0.00354    0.00673   -0.01320
  4 Cu   -0.00260    0.00670   -0.00058
  5 Cu   -0.00173   -0.00120   -0.00711
  6 Cu    0.00364    0.00016    0.00392
  7 Cu    0.00191    0.00844   -0.00075
  8 Cu    0.00558    0.00381    0.01178
  9 Cu   -0.00539   -0.00327   -0.00686
 10 Cu    0.00161   -0.00018   -0.00232
 11 Cu    0.00139   -0.00647    0.00161
 12 Cu   -0.00459    0.00296   -0.01347
 13 Cu   -0.00602    0.00473    0.00932
 14 Cu    0.00401   -0.00306   -0.00910
 15 Cu    0.00352   -0.00347    0.00225
 16 Cu    0.00149    0.00358    0.00373
 17 Cu   -0.00033   -0.00516    0.01084
 18 Cu   -0.00140   -0.00398    0.00604
 19 Cu   -0.00641    0.00259   -0.00290
 20 Cu    0.00559   -0.00813    0.00358
 21 Cu    0.00159    0.00459   -0.00263
 22 Cu   -0.00078    0.00238    0.00112
 23 Cu   -0.00428   -0.00428    0.00392
 24 Cu   -0.00553    0.00420    0.00546
 25 Cu    0.00586    0.00438   -0.00622
 26 Cu    0.00312    0.00402    0.00778
 27 Cu    0.00478   -0.00458    0.00097
 28 Cu   -0.00141   -0.01708   -0.01031
 29 Cu   -0.00652    0.00036    0.01478
 30 Cu   -0.00056    0.01844   -0.01079
 31 Cu    0.00053   -0.01986   -0.01619
 32 Cu    0.00215    0.00362   -0.00195
 33 Cu    0.00312   -0.00350   -0.00474
 34 Cu   -0.00169    0.00086   -0.00213
 35 Cu    0.00502   -0.00229    0.00188
 36 Cu    0.00093   -0.00769    0.00974
 37 Cu   -0.00438    0.00282    0.01318
 38 Cu    0.00638    0.00232    0.00613
 39 Cu    0.00147   -0.00620    0.00845
 40 Cu   -0.00358    0.00292    0.00987
 41 Cu    0.00175    0.01479   -0.00743
 42 Cu   -0.00662   -0.00240   -0.01278
 43 Cu    0.00078    0.00099   -0.01195
 44 Cu    0.00206   -0.00145   -0.00537
 45 Cu    0.00612   -0.00470   -0.00694
 46 Cu    0.00348    0.00317    0.00411
 47 Cu    0.00455    0.00034   -0.00360
 48 Cu   -0.00506    0.00323   -0.00133
 49 Cu    0.00003    0.00807    0.00233
 50 Cu   -0.00342    0.00466   -0.00177
 51 Cu    0.00396    0.00172   -0.01124
 52 Cu   -0.00722    0.00178   -0.00488
 53 Cu   -0.00368   -0.00104   -0.00393
 54 Cl    0.04870   -0.02166    0.03828
 55 Cl    0.05534   -0.00424   -0.00515
 56 Cl   -0.04692    0.00080    0.03986
 57 Cl   -0.05611    0.01177   -0.01708

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.847926    1.810828   10.061979    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.553623    0.496313   11.842825    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207763    0.554379   11.845059    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879211    1.833310   13.691567    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581051    0.529559   15.554027    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.181425    0.528945   15.556702    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881070    1.856855   17.440399    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.582549    0.495460   19.296291    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.218714    0.485963   19.191359    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.594384    3.170444   11.838772    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578010    3.140968   15.545842    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.543819    3.208620   19.324445    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.145858    1.867697   10.065516    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810283    0.524885   11.813482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121359    1.836273   13.692050    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810535    0.528723   15.546722    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.135092    1.827252   17.397898    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.780124    0.532049   19.190425    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.483953    1.749889    9.949709    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.530247    4.498330    9.941592    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189478    3.169054   11.806939    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.788721    3.134997   11.856733    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498573    1.835681   13.699683    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491496    4.453376   13.700931    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185254    3.139723   15.547309    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810290    3.142336   15.553239    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.482648    1.853315   17.414686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.484981    4.456924   17.398218    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.232831    3.079211   19.309550    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.815512    3.144905   19.177276    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.846283    4.401272    9.926165    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.891680    7.154148    9.939927    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.599283    5.768417   11.849820    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188096    5.740122   11.806109    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885989    4.452778   13.702632    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882796    7.066415   13.699355    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582931    5.761669   15.557865    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185021    5.758064   15.552294    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881169    4.431746   17.435120    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.911069    7.072695   17.432529    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.545825    5.798608   19.192044    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188096    5.799780   19.285087    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.118659    4.455367   10.075414    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.085799    7.035733   10.069244    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.785986    5.735592   11.846007    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118667    4.455077   13.708205    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114821    7.066513   13.690276    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806574    5.759552   15.556350    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.141796    4.428775   17.417083    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120280    7.071385   17.377179    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.841601    5.757198   19.190001    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.532151    7.094029   10.060516    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499989    7.068729   13.701347    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.469499    7.069747   17.433121    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.229108    4.480103   21.178207    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.690660    3.099341    8.079680    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.761040    5.808305    8.057473    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.427392    1.802638   21.199682    ( 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 16:27:57 -4234.963429  -3.22
iter:   2 16:28:46 -4234.899701  -3.99  -2.82
iter:   3 16:29:35 -4234.897468c -4.77  -3.30
iter:   4 16:30:24 -4234.896727c -5.34  -3.42
iter:   5 16:31:14 -4234.895582c -4.89  -3.48
iter:   6 16:32:03 -4234.895081c -5.68  -3.81
iter:   7 16:32:52 -4234.895146c -5.79  -3.96
iter:   8 16:33:41 -4234.895102c -6.76  -4.10c
iter:   9 16:34:31 -4234.894998c -6.03  -4.24c
iter:  10 16:35:21 -4234.894989c -7.10  -4.51c
iter:  11 16:36:10 -4234.894973c -7.46c -4.52c

Converged after 11 iterations.

Dipole moment: (11.627787, -27.056691, -0.001659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +419.268751
Potential:     -461.587473
External:        +0.000000
XC:            -4191.475781
Entropy (-ST):   -0.603076
Local:           -0.798932
--------------------------
Free energy:   -4235.196511
Extrapolated:  -4234.894973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.89182    1.85571
  0   310     -0.76982    1.58304
  0   311     -0.71039    1.35392
  0   312     -0.62288    0.93248

  1   309     -1.05762    1.97080
  1   310     -0.93259    1.90165
  1   311     -0.83575    1.76021
  1   312     -0.58652    0.75565


Fermi level: -0.63640

No gap

Forces in eV/Ang:
  0 Cu    0.00012   -0.01343   -0.01319
  1 Cu    0.00209    0.00324   -0.00240
  2 Cu    0.00225    0.00154    0.00221
  3 Cu    0.00012   -0.00206    0.00036
  4 Cu    0.00003   -0.00382   -0.00387
  5 Cu    0.01168    0.00086    0.00078
  6 Cu    0.00414   -0.00598   -0.01962
  7 Cu    0.00434    0.03908    0.02735
  8 Cu    0.00967   -0.00650    0.01192
  9 Cu   -0.01077   -0.00567   -0.00099
 10 Cu    0.00329    0.00890   -0.00398
 11 Cu   -0.00010   -0.03190    0.01747
 12 Cu   -0.00168    0.01157   -0.00963
 13 Cu   -0.00636    0.00843    0.00746
 14 Cu    0.00060    0.00234    0.00388
 15 Cu   -0.00885   -0.00854   -0.00470
 16 Cu   -0.00998    0.00236   -0.00652
 17 Cu   -0.00900   -0.01397    0.01084
 18 Cu   -0.00330    0.00431   -0.01208
 19 Cu    0.00299    0.00518   -0.00543
 20 Cu    0.00543   -0.01364    0.01299
 21 Cu   -0.00119   -0.00130   -0.00049
 22 Cu   -0.00107    0.00095   -0.00379
 23 Cu    0.01278   -0.00128    0.00063
 24 Cu    0.01202    0.00670   -0.00423
 25 Cu   -0.01082    0.00111   -0.00587
 26 Cu    0.01014   -0.00276    0.00835
 27 Cu    0.00512    0.00107    0.00266
 28 Cu    0.00663    0.00231    0.00721
 29 Cu   -0.01225    0.00471    0.01490
 30 Cu    0.00279    0.02313   -0.01133
 31 Cu   -0.00076   -0.03057   -0.01557
 32 Cu   -0.01130    0.00118    0.00714
 33 Cu    0.00757    0.00141    0.01527
 34 Cu   -0.00099   -0.00728    0.00298
 35 Cu    0.00478    0.00624    0.00721
 36 Cu    0.00054    0.00162    0.00135
 37 Cu    0.00169   -0.00356   -0.00096
 38 Cu    0.00792    0.00980   -0.00809
 39 Cu   -0.00299   -0.00361    0.00055
 40 Cu   -0.00214    0.01869    0.00962
 41 Cu    0.00173   -0.02306    0.03319
 42 Cu   -0.01696   -0.01057   -0.01538
 43 Cu   -0.00699    0.00560   -0.00971
 44 Cu    0.00577    0.00015   -0.01030
 45 Cu   -0.00665   -0.00543    0.00362
 46 Cu   -0.01117    0.00240    0.00265
 47 Cu   -0.00021    0.00269    0.00201
 48 Cu   -0.01526    0.01223   -0.01138
 49 Cu   -0.00204    0.00074   -0.00286
 50 Cu   -0.00369    0.00510    0.00387
 51 Cu    0.01339    0.01011   -0.01738
 52 Cu    0.00827    0.00518    0.00464
 53 Cu    0.00369   -0.00721   -0.00723
 54 Cl    0.03688   -0.00191   -0.02474
 55 Cl    0.04110   -0.00900    0.00174
 56 Cl   -0.03278   -0.00348    0.02978
 57 Cl   -0.03886    0.00581   -0.06519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.847586    1.810020   10.059621    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.553076    0.496170   11.840418    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207724    0.553224   11.845064    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878883    1.834242   13.689298    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580867    0.530800   15.554221    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.180820    0.529329   15.555730    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881199    1.856551   17.441908    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.583434    0.496755   19.298257    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.219806    0.486221   19.192853    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.594058    3.170861   11.836085    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578436    3.140797   15.545945    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.544196    3.208196   19.327377    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.144755    1.868537   10.063613    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810077    0.524909   11.813973    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121825    1.835732   13.690402    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811275    0.528536   15.547458    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.135380    1.827993   17.399648    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.780085    0.531606   19.191605    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.483153    1.749169    9.950880    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.529206    4.497961    9.940865    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189704    3.168244   11.806001    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.788823    3.135606   11.856787    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498352    1.836170   13.700202    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490627    4.453236   13.701793    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184249    3.139905   15.548392    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811379    3.142642   15.552415    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483785    1.853501   17.414823    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486329    4.456507   17.397893    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.232414    3.078063   19.309818    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.814607    3.145368   19.179314    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.846139    4.401982    9.923629    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.892282    7.154338    9.937889    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.599775    5.769213   11.848401    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188346    5.739477   11.804045    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886026    4.453196   13.702190    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883597    7.065694   13.699740    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583196    5.760513   15.559947    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184493    5.758525   15.554575    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881545    4.431428   17.437384    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.910784    7.072710   17.434229    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.545078    5.799578   19.193395    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188208    5.798824   19.286482    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.117217    4.455620   10.073896    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.085816    7.035859   10.067871    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786476    5.735470   11.845839    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119610    4.454938   13.706895    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115457    7.066638   13.690961    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807108    5.759944   15.555852    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.141261    4.428957   17.418025    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120081    7.072753   17.377498    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840919    5.758469   19.189023    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.533230    7.093594   10.058778    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498810    7.068588   13.700656    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.469661    7.070773   17.432825    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.242812    4.477292   21.176602    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.705230    3.097034    8.081076    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.748044    5.808981    8.054681    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.411655    1.803309   21.199811    ( 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 16:37:26 -4234.916925  -3.88
iter:   2 16:38:14 -4234.898984  -4.50  -3.08
iter:   3 16:39:03 -4234.898660c -5.38  -3.66
iter:   4 16:39:52 -4234.898466c -6.30  -3.80
iter:   5 16:40:41 -4234.898230c -5.61  -3.86
iter:   6 16:41:29 -4234.898198c -6.48  -4.15c
iter:   7 16:42:18 -4234.898213c -6.27  -4.22c
iter:   8 16:43:07 -4234.898201c -7.45c -4.47c

Converged after 8 iterations.

Dipole moment: (12.826317, -27.028711, 0.000355) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +418.759253
Potential:     -461.171111
External:        +0.000000
XC:            -4191.395851
Entropy (-ST):   -0.603051
Local:           -0.788967
--------------------------
Free energy:   -4235.199727
Extrapolated:  -4234.898201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.89034    1.85559
  0   310     -0.76838    1.58291
  0   311     -0.70827    1.35076
  0   312     -0.62084    0.92927

  1   309     -1.05764    1.97121
  1   310     -0.93210    1.90249
  1   311     -0.83291    1.75715
  1   312     -0.58513    0.75566


Fermi level: -0.63501

No gap

Forces in eV/Ang:
  0 Cu    0.00206   -0.00881   -0.00604
  1 Cu    0.00228    0.00275    0.00431
  2 Cu    0.00140    0.00584    0.00229
  3 Cu   -0.00046   -0.00537    0.00920
  4 Cu   -0.00025   -0.00598   -0.00623
  5 Cu    0.01382    0.00269    0.00016
  6 Cu    0.00521   -0.00254   -0.02020
  7 Cu    0.00823    0.02049    0.01431
  8 Cu    0.00341   -0.00528    0.00971
  9 Cu   -0.00796   -0.00585    0.00920
 10 Cu    0.00022    0.00855   -0.00547
 11 Cu   -0.00057   -0.01485    0.00112
 12 Cu    0.00029    0.00412   -0.00557
 13 Cu   -0.00367    0.00721    0.00640
 14 Cu   -0.00047    0.00468    0.01037
 15 Cu   -0.00978   -0.00550   -0.01006
 16 Cu   -0.01130    0.00172   -0.01497
 17 Cu   -0.00722   -0.01199    0.01326
 18 Cu   -0.00592    0.00612   -0.01259
 19 Cu   -0.00143    0.00490   -0.00402
 20 Cu    0.00025   -0.00859    0.01032
 21 Cu   -0.00130   -0.00403    0.00441
 22 Cu    0.00055   -0.00127   -0.00397
 23 Cu    0.01575    0.00130   -0.00193
 24 Cu    0.01616    0.00423   -0.00952
 25 Cu   -0.01202   -0.00254   -0.00447
 26 Cu    0.00605   -0.00193    0.00243
 27 Cu    0.00020    0.00178   -0.00107
 28 Cu    0.00460   -0.00512   -0.00195
 29 Cu   -0.00579    0.00504    0.01307
 30 Cu    0.00492    0.01705   -0.00655
 31 Cu    0.00036   -0.02985   -0.01404
 32 Cu   -0.01318   -0.00290    0.01246
 33 Cu    0.00686    0.00252    0.01756
 34 Cu   -0.00184   -0.00832    0.00316
 35 Cu    0.00029    0.00801    0.00511
 36 Cu   -0.00082    0.00602   -0.01137
 37 Cu    0.00416   -0.00511   -0.01151
 38 Cu    0.00264    0.00677   -0.00871
 39 Cu    0.00226   -0.00186   -0.00203
 40 Cu   -0.00189    0.00943    0.00715
 41 Cu   -0.00198   -0.00618    0.01679
 42 Cu   -0.00981   -0.00742   -0.01434
 43 Cu   -0.00295    0.00650   -0.00588
 44 Cu    0.00401    0.00176   -0.00475
 45 Cu   -0.00800   -0.00362    0.00862
 46 Cu   -0.01100   -0.00035    0.00122
 47 Cu   -0.00152    0.00162    0.00058
 48 Cu   -0.00970    0.00754   -0.01124
 49 Cu   -0.00104   -0.00370   -0.00793
 50 Cu    0.00046    0.00488    0.01017
 51 Cu    0.00805    0.00936   -0.01342
 52 Cu    0.01222    0.00605    0.00728
 53 Cu   -0.00117   -0.00727   -0.00044
 54 Cl    0.02805   -0.01736    0.02564
 55 Cl    0.02939    0.00511   -0.01248
 56 Cl   -0.02442   -0.00797    0.02432
 57 Cl   -0.03178    0.01207   -0.01708

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.847145    1.808972   10.056564    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552366    0.495985   11.837298    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207673    0.551726   11.845071    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878457    1.835451   13.686356    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580628    0.532410   15.554473    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.180035    0.529826   15.554469    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881366    1.856158   17.443863    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.584581    0.498433   19.300805    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.221222    0.486556   19.194790    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.593636    3.171402   11.832601    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578988    3.140575   15.546078    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.544686    3.207646   19.331178    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.143325    1.869626   10.061146    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809810    0.524940   11.814611    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122428    1.835030   13.688265    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812233    0.528294   15.548412    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.135755    1.828954   17.401916    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.780034    0.531031   19.193136    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.482116    1.748236    9.952398    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.527856    4.497483    9.939924    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189997    3.167193   11.804785    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.788954    3.136396   11.856859    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498065    1.836803   13.700875    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489501    4.453054   13.702912    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182946    3.140140   15.549796    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812791    3.143039   15.551347    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485258    1.853743   17.415001    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488076    4.455966   17.397473    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.231872    3.076576   19.310165    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.813433    3.145967   19.181956    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.845952    4.402902    9.920342    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.893062    7.154585    9.935246    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.600412    5.770245   11.846561    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188669    5.738641   11.801369    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886073    4.453738   13.701616    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884636    7.064760   13.700240    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583539    5.759015   15.562647    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183809    5.759124   15.557533    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882032    4.431015   17.440319    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.910415    7.072729   17.436433    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.544111    5.800835   19.195145    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188352    5.797585   19.288290    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115347    4.455949   10.071927    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.085839    7.036023   10.066092    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.787112    5.735312   11.845621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120832    4.454758   13.705198    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116282    7.066800   13.691849    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807800    5.760452   15.555206    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.140567    4.429192   17.419247    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119823    7.074527   17.377912    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840035    5.760118   19.187755    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.534627    7.093029   10.056525    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497282    7.068405   13.699761    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.469870    7.072103   17.432440    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.260577    4.473647   21.174520    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.724118    3.094043    8.082884    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.731196    5.809858    8.051062    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.391254    1.804179   21.199978    ( 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 16:44:22 -4234.934490  -3.65
iter:   2 16:45:10 -4234.906197  -4.22  -2.96
iter:   3 16:46:00 -4234.905988c -4.83  -3.38
iter:   4 16:46:49 -4234.902048c -5.68  -3.40
iter:   5 16:47:38 -4234.901716c -5.31  -3.72
iter:   6 16:48:27 -4234.901640c -6.44  -4.07c
iter:   7 16:49:16 -4234.901658c -6.03  -4.08c
iter:   8 16:50:05 -4234.901652c -7.06  -4.34c
iter:   9 16:50:54 -4234.901592c -6.29  -4.42c
iter:  10 16:51:43 -4234.901586c -7.18  -4.59c
iter:  11 16:52:32 -4234.901580c -7.53c -4.68c

Converged after 11 iterations.

Dipole moment: (14.127583, -26.993244, 0.004073) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +418.747416
Potential:     -461.186962
External:        +0.000000
XC:            -4191.367528
Entropy (-ST):   -0.603096
Local:           -0.792959
--------------------------
Free energy:   -4235.203128
Extrapolated:  -4234.901580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.88661    1.85566
  0   310     -0.76448    1.58253
  0   311     -0.70364    1.34703
  0   312     -0.61658    0.92692

  1   309     -1.05567    1.97172
  1   310     -0.92943    1.90351
  1   311     -0.82711    1.75282
  1   312     -0.58122    0.75504


Fermi level: -0.63123

No gap

Forces in eV/Ang:
  0 Cu    0.00108   -0.00548   -0.00260
  1 Cu    0.00199    0.00057    0.00229
  2 Cu   -0.00057    0.00804   -0.00036
  3 Cu   -0.00137   -0.00815    0.01367
  4 Cu   -0.00010   -0.00818   -0.00622
  5 Cu    0.01522    0.00517    0.00210
  6 Cu    0.00594   -0.00122   -0.02083
  7 Cu    0.00991    0.00883    0.00537
  8 Cu    0.00004   -0.00432    0.00638
  9 Cu   -0.00544   -0.00460    0.00773
 10 Cu   -0.00101    0.00980   -0.00519
 11 Cu   -0.00295   -0.00450   -0.01015
 12 Cu   -0.00038    0.00116   -0.00661
 13 Cu   -0.00087    0.00640   -0.00027
 14 Cu   -0.00074    0.00643    0.01494
 15 Cu   -0.00986   -0.00512   -0.01307
 16 Cu   -0.01205    0.00068   -0.01402
 17 Cu   -0.00389   -0.00376    0.01470
 18 Cu   -0.00574    0.00615   -0.01452
 19 Cu    0.00015    0.00407   -0.00434
 20 Cu   -0.00429   -0.00507    0.00607
 21 Cu   -0.00316   -0.00636    0.00136
 22 Cu    0.00152   -0.00218   -0.00608
 23 Cu    0.01772    0.00388   -0.00569
 24 Cu    0.01932    0.00350   -0.01190
 25 Cu   -0.01279   -0.00461   -0.00433
 26 Cu    0.00467   -0.00231    0.00308
 27 Cu   -0.00430    0.00455    0.00137
 28 Cu    0.00560   -0.01096   -0.00960
 29 Cu   -0.00152    0.00395    0.01356
 30 Cu    0.00244    0.01562   -0.00787
 31 Cu   -0.00075   -0.02975   -0.01766
 32 Cu   -0.01420   -0.00533    0.00974
 33 Cu    0.00674    0.00374    0.01766
 34 Cu   -0.00187   -0.00969    0.00211
 35 Cu   -0.00231    0.00895    0.00376
 36 Cu   -0.00131    0.00953   -0.01738
 37 Cu    0.00626   -0.00683   -0.01659
 38 Cu   -0.00141    0.00527   -0.00705
 39 Cu    0.00755    0.00123   -0.00008
 40 Cu   -0.00162    0.00325    0.00479
 41 Cu   -0.00336    0.00551    0.00550
 42 Cu   -0.00696   -0.00494   -0.01679
 43 Cu    0.00027    0.00454   -0.00615
 44 Cu    0.00280    0.00291   -0.00763
 45 Cu   -0.00841   -0.00262    0.01355
 46 Cu   -0.01047   -0.00187    0.00025
 47 Cu   -0.00287    0.00230    0.00223
 48 Cu   -0.00522    0.00579   -0.00707
 49 Cu   -0.00082   -0.00736   -0.01096
 50 Cu    0.00035    0.00106    0.01486
 51 Cu    0.00620    0.00700   -0.01147
 52 Cu    0.01468    0.00713    0.00778
 53 Cu   -0.00473   -0.00740    0.00636
 54 Cl    0.03724   -0.01908    0.04858
 55 Cl    0.04436    0.00617   -0.00810
 56 Cl   -0.03340   -0.00630    0.04058
 57 Cl   -0.04292    0.01263   -0.00505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.845382    1.804783   10.044338    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.549530    0.495243   11.824816    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207469    0.545734   11.845097    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876752    1.840284   13.674591    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579672    0.538848   15.555480    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176897    0.531814   15.549425    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882034    1.854584   17.451686    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.589170    0.505147   19.310998    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.226885    0.487895   19.202538    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.591948    3.173567   11.818667    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581195    3.139688   15.546611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.546644    3.205446   19.346382    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.137607    1.873982   10.051280    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808744    0.525065   11.817160    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124842    1.832222   13.679718    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.816068    0.527324   15.552227    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.137252    1.832797   17.410991    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.779830    0.528733   19.199259    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.477968    1.744502    9.958471    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.522457    4.495570    9.936157    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191170    3.162991   11.799919    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.789480    3.139555   11.857143    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496918    1.839337   13.703564    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.484996    4.452327   13.707385    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.177733    3.141082   15.555413    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.818439    3.144627   15.547074    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.491152    1.854710   17.415712    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495064    4.453802   17.395792    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.229705    3.070627   19.311555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808740    3.148366   19.192524    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.845203    4.406583    9.907194    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896184    7.155572    9.924674    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.602960    5.774374   11.839204    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189963    5.735298   11.790668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886264    4.455907   13.699324    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888791    7.061022   13.702236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584913    5.753023   15.573445    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.181073    5.761516   15.569362    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883981    4.429366   17.452059    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.908938    7.072806   17.445250    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.540241    5.805863   19.202146    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188930    5.792628   19.295524    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.107869    4.457263   10.064051    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.085929    7.036679   10.058972    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789654    5.734681   11.844749    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.125721    4.454038   13.698408    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119580    7.067448   13.695398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810570    5.762484   15.552625    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.137793    4.430133   17.424133    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.118791    7.081620   17.379566    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.836497    5.766710   19.182685    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.540219    7.090770   10.047513    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491170    7.067674   13.696181    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.470709    7.077423   17.430901    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.331637    4.459069   21.166194    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.799668    3.082080    8.090118    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.663805    5.813364    8.036587    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.309651    1.807660   21.200648    ( 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 16:53:49 -4235.411007  -2.46
iter:   2 16:54:37 -4234.969766  -3.04  -2.37
iter:   3 16:55:27 -4234.973918  -3.66  -2.81
iter:   4 16:56:18 -4234.914461c -4.48  -2.81
iter:   5 16:57:07 -4234.910536c -4.10  -3.14
iter:   6 16:57:57 -4234.908785c -5.12  -3.44
iter:   7 16:58:46 -4234.908484c -4.83  -3.47
iter:   8 16:59:35 -4234.908395c -5.88  -3.73
iter:   9 17:00:24 -4234.907842c -5.33  -3.86
iter:  10 17:01:13 -4234.907938c -5.91  -3.97
iter:  11 17:02:02 -4234.907816c -6.34  -4.03c
iter:  12 17:02:51 -4234.907731c -6.82  -4.16c
iter:  13 17:03:40 -4234.907697c -6.51  -4.22c
iter:  14 17:04:29 -4234.907688c -7.22  -4.44c
iter:  15 17:05:19 -4234.907691c -7.43c -4.62c

Converged after 15 iterations.

Dipole moment: (16.660908, -26.849624, 0.017340) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +417.553358
Potential:     -460.253217
External:        +0.000000
XC:            -4191.105538
Entropy (-ST):   -0.603041
Local:           -0.800774
--------------------------
Free energy:   -4235.209211
Extrapolated:  -4234.907691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.87444    1.85598
  0   310     -0.75143    1.58043
  0   311     -0.68754    1.33072
  0   312     -0.60187    0.91551

  1   309     -1.05001    1.97354
  1   310     -0.92168    1.90770
  1   311     -0.80680    1.73521
  1   312     -0.56887    0.75537


Fermi level: -0.61881

No gap

Forces in eV/Ang:
  0 Cu    0.00546    0.00944    0.02101
  1 Cu    0.00314   -0.00819    0.01073
  2 Cu   -0.00659    0.02125   -0.00689
  3 Cu   -0.00114   -0.02525    0.04263
  4 Cu    0.00238   -0.02342   -0.00437
  5 Cu    0.02321    0.01118    0.01188
  6 Cu    0.00866    0.00518   -0.02754
  7 Cu    0.02299   -0.04833   -0.03336
  8 Cu   -0.01999   -0.00628   -0.00887
  9 Cu    0.00664   -0.00245    0.02259
 10 Cu   -0.00901    0.01468   -0.00092
 11 Cu   -0.00360    0.04742   -0.06680
 12 Cu    0.00299   -0.01937    0.00112
 13 Cu    0.00903    0.00092   -0.01835
 14 Cu   -0.00533    0.01371    0.03957
 15 Cu   -0.01459   -0.00215   -0.02718
 16 Cu   -0.01694   -0.00399   -0.02869
 17 Cu    0.00569    0.01443    0.01824
 18 Cu   -0.01440    0.01615   -0.02672
 19 Cu   -0.00508   -0.00015   -0.00440
 20 Cu   -0.02372    0.01330   -0.00653
 21 Cu   -0.01027   -0.01644    0.00355
 22 Cu    0.00557   -0.00935   -0.01402
 23 Cu    0.02999    0.01840   -0.02086
 24 Cu    0.03811   -0.00105   -0.02460
 25 Cu   -0.02092   -0.01408    0.00369
 26 Cu   -0.00551   -0.00447   -0.00439
 27 Cu   -0.02436    0.01636    0.00452
 28 Cu   -0.00141   -0.03056   -0.04385
 29 Cu    0.01857    0.00574    0.00620
 30 Cu    0.00218    0.00405    0.00036
 31 Cu    0.00126   -0.03502   -0.02164
 32 Cu   -0.02070   -0.01778    0.01758
 33 Cu    0.00557    0.01066    0.02845
 34 Cu   -0.00038   -0.01297   -0.00073
 35 Cu   -0.01601    0.01388   -0.00458
 36 Cu   -0.00562    0.02915   -0.04991
 37 Cu    0.01932   -0.01355   -0.04667
 38 Cu   -0.02000    0.00171   -0.00449
 39 Cu    0.02906    0.00883    0.00034
 40 Cu    0.00030   -0.02610   -0.00965
 41 Cu   -0.01556    0.05634   -0.04419
 42 Cu    0.01264    0.00823   -0.01790
 43 Cu    0.01261    0.00156    0.00249
 44 Cu   -0.00432    0.01067   -0.00396
 45 Cu   -0.01641    0.00626    0.03649
 46 Cu   -0.01321   -0.01018   -0.00547
 47 Cu   -0.01145    0.00375    0.00963
 48 Cu    0.01329   -0.00080    0.00365
 49 Cu    0.00072   -0.02823   -0.02175
 50 Cu    0.00812   -0.00649    0.03381
 51 Cu   -0.00906    0.00014    0.00199
 52 Cu    0.03141    0.00984    0.01447
 53 Cu   -0.01978   -0.01177    0.03531
 54 Cl    0.03499   -0.01992    0.12556
 55 Cl    0.04409    0.01689    0.00059
 56 Cl   -0.02265   -0.00876    0.07959
 57 Cl   -0.04074    0.01430    0.04701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.845647    1.804838   10.041611    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.549659    0.495134   11.822265    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206871    0.545648   11.843778    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876347    1.839502   13.675059    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579586    0.538548   15.555536    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.178539    0.533144   15.548938    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884046    1.854272   17.449562    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.592492    0.505132   19.309454    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.226818    0.487269   19.205086    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.590955    3.173022   11.816612    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581058    3.141075   15.546787    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.547187    3.207726   19.341480    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.135940    1.872641   10.047473    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808458    0.526079   11.816950    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124869    1.832599   13.680858    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815505    0.526361   15.551108    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.134832    1.833680   17.410059    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.780267    0.528402   19.203855    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.475622    1.745854    9.956546    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.519975    4.495344    9.933772    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.190224    3.161715   11.799070    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.788864    3.139228   11.856578    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497101    1.839233   13.703236    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486994    4.453546   13.706999    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180185    3.141653   15.554843    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817796    3.143989   15.545886    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.492996    1.854299   17.416451    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495230    4.454215   17.396677    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.228441    3.067112   19.309675    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808496    3.149469   19.197852    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.845479    4.408774    9.907349    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.897030    7.151033    9.922667    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.600491    5.774036   11.839804    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192091    5.735406   11.791781    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886235    4.455170   13.698578    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888755    7.061410   13.702555    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584596    5.753878   15.572369    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.182234    5.761011   15.568619    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883741    4.430088   17.454429    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.910200    7.072921   17.447576    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.539021    5.804949   19.204272    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188157    5.794800   19.297655    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.106240    4.457530   10.058805    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.087008    7.037287   10.056038    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790449    5.735546   11.842888    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.125355    4.454009   13.699480    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118910    7.066933   13.696228    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810382    5.763487   15.552580    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136768    4.431554   17.424879    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.118467    7.081530   17.378899    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.835768    5.768159   19.184779    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.541318    7.091172   10.043887    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492614    7.068645   13.696474    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.470062    7.076954   17.432571    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.354239    4.452565   21.171847    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.824573    3.080823    8.092361    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.643436    5.812488    8.042509    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.283941    1.811099   21.198767    ( 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 17:06:35 -4234.935672  -3.57
iter:   2 17:07:24 -4234.925135  -4.33  -3.07
iter:   3 17:08:13 -4234.920235c -4.75  -3.19
iter:   4 17:09:02 -4234.915304c -5.32  -3.33
iter:   5 17:09:52 -4234.914672c -5.01  -3.56
iter:   6 17:10:41 -4234.914463c -5.37  -3.81
iter:   7 17:11:30 -4234.914497c -6.27  -4.07c
iter:   8 17:12:19 -4234.914384c -6.50  -4.17c
iter:   9 17:13:08 -4234.914334c -6.30  -4.30c
iter:  10 17:13:58 -4234.914333c -6.73  -4.42c
iter:  11 17:14:47 -4234.914312c -7.31  -4.56c
iter:  12 17:15:36 -4234.914301c -6.87  -4.68c
iter:  13 17:16:25 -4234.914305c -7.45c -4.83c

Converged after 13 iterations.

Dipole moment: (16.657850, -26.883960, 0.003105) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +417.070847
Potential:     -459.855332
External:        +0.000000
XC:            -4191.019612
Entropy (-ST):   -0.603216
Local:           -0.808599
--------------------------
Free energy:   -4235.215913
Extrapolated:  -4234.914305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.87159    1.85610
  0   310     -0.74947    1.58360
  0   311     -0.68271    1.32221
  0   312     -0.59918    0.91666

  1   309     -1.04926    1.97410
  1   310     -0.91900    1.90792
  1   311     -0.80029    1.72687
  1   312     -0.56741    0.76224


Fermi level: -0.61588

No gap

Forces in eV/Ang:
  0 Cu    0.00067    0.01356    0.02108
  1 Cu   -0.00325   -0.00937    0.01415
  2 Cu    0.00042    0.02127   -0.00862
  3 Cu    0.00021   -0.02135    0.04056
  4 Cu    0.00452   -0.02310    0.00149
  5 Cu    0.01552    0.00588    0.01610
  6 Cu   -0.00083    0.00449   -0.02292
  7 Cu    0.01657   -0.02581   -0.01255
  8 Cu   -0.01502   -0.00777   -0.01991
  9 Cu   -0.00039   -0.00201    0.02667
 10 Cu   -0.00429    0.01125    0.00334
 11 Cu   -0.00038    0.02657   -0.04330
 12 Cu    0.00717   -0.02329    0.00411
 13 Cu    0.01030   -0.00725   -0.02133
 14 Cu   -0.00393    0.01172    0.03092
 15 Cu   -0.01004   -0.00025   -0.01949
 16 Cu   -0.00991   -0.00683   -0.02492
 17 Cu    0.00670    0.01038    0.00866
 18 Cu   -0.01623    0.00622   -0.01516
 19 Cu   -0.00563    0.00687    0.00915
 20 Cu   -0.02097    0.02172   -0.00711
 21 Cu   -0.00457   -0.01082    0.00107
 22 Cu    0.00258   -0.00883   -0.02011
 23 Cu    0.02320    0.01340   -0.02494
 24 Cu    0.02704    0.00068   -0.02320
 25 Cu   -0.01776   -0.00755    0.01351
 26 Cu   -0.00356   -0.00673   -0.00245
 27 Cu   -0.02073    0.01228    0.00586
 28 Cu   -0.00298   -0.00209   -0.01727
 29 Cu    0.01849    0.00515    0.00044
 30 Cu    0.00439   -0.02205    0.02279
 31 Cu    0.00776   -0.00310    0.01315
 32 Cu   -0.01294   -0.01707    0.01483
 33 Cu   -0.00315    0.01043    0.01855
 34 Cu    0.00257   -0.01160    0.00002
 35 Cu   -0.01298    0.01183   -0.01417
 36 Cu    0.00097    0.02497   -0.04208
 37 Cu    0.01195   -0.01135   -0.04200
 38 Cu   -0.01414    0.00419   -0.01824
 39 Cu    0.01304    0.00760   -0.00968
 40 Cu    0.00271   -0.01631   -0.01486
 41 Cu   -0.01586    0.01832   -0.00872
 42 Cu    0.01560    0.00602   -0.00771
 43 Cu    0.01088    0.00531    0.00893
 44 Cu   -0.00297    0.00668   -0.00405
 45 Cu   -0.01637    0.00543    0.02833
 46 Cu   -0.01188   -0.00555   -0.01527
 47 Cu   -0.01207    0.00071    0.01691
 48 Cu    0.00379   -0.00195   -0.00513
 49 Cu    0.00592   -0.02479   -0.00553
 50 Cu    0.00850   -0.00739    0.03281
 51 Cu   -0.01183   -0.00321    0.00718
 52 Cu    0.02586    0.00977    0.01070
 53 Cu   -0.00878   -0.00834    0.02449
 54 Cl    0.03332   -0.00855    0.04796
 55 Cl    0.04574    0.02792   -0.02940
 56 Cl   -0.02643   -0.02086    0.01641
 57 Cl   -0.03864    0.01790   -0.00352

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.846230    1.804959   10.035616    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.549944    0.494895   11.816657    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.205558    0.545459   11.840878    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875457    1.837783   13.676088    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579397    0.537890   15.555659    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.182150    0.536068   15.547869    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888471    1.853584   17.444892    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.599796    0.505100   19.306059    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.226670    0.485893   19.210687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.588772    3.171824   11.812095    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580758    3.144126   15.547173    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.548380    3.212738   19.330703    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.132277    1.869693   10.039102    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807828    0.528308   11.816488    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124928    1.833426   13.683363    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.814268    0.524243   15.548648    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.129511    1.835622   17.408011    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.781227    0.527674   19.213958    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.470465    1.748825    9.952315    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.514519    4.494846    9.928528    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188143    3.158910   11.797205    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.787509    3.138509   11.855336    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497503    1.839004   13.702513    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491388    4.456225   13.706149    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185576    3.142909   15.553591    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816381    3.142589   15.543273    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.497049    1.853396   17.418075    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495597    4.455125   17.398624    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.225662    3.059384   19.305543    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.807960    3.151894   19.209563    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.846085    4.413590    9.907691    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.898890    7.141055    9.918254    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595062    5.773294   11.841123    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196769    5.735643   11.794227    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886173    4.453549   13.696937    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888677    7.062263   13.703257    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583900    5.755757   15.570002    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184785    5.759901   15.566985    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883213    4.431675   17.459640    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.912975    7.073174   17.452690    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.536341    5.802940   19.208944    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186457    5.799574   19.302339    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.102657    4.458115   10.047273    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.089380    7.038622   10.049589    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.792195    5.737445   11.838798    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.124550    4.453944   13.701836    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117437    7.065801   13.698053    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809969    5.765691   15.552482    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.134514    4.434680   17.426519    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117756    7.081333   17.377432    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.834165    5.771345   19.189383    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.543735    7.092054   10.035915    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495786    7.070780   13.697119    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.468639    7.075923   17.436244    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.403926    4.438266   21.184273    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.879322    3.078059    8.097290    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.598658    5.810561    8.055530    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.227421    1.818659   21.194630    ( 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 17:17:42 -4235.016170  -2.90
iter:   2 17:18:31 -4234.972858  -3.67  -2.75
iter:   3 17:19:20 -4234.947364c -4.10  -2.86
iter:   4 17:20:09 -4234.926521c -4.69  -3.00
iter:   5 17:20:58 -4234.923732c -4.32  -3.22
iter:   6 17:21:47 -4234.922551c -4.71  -3.48
iter:   7 17:22:36 -4234.922670c -5.59  -3.74
iter:   8 17:23:25 -4234.922178c -5.92  -3.84
iter:   9 17:24:14 -4234.921944c -5.56  -3.95
iter:  10 17:25:03 -4234.921975c -6.05  -4.09c
iter:  11 17:25:52 -4234.921886c -6.59  -4.24c
iter:  12 17:26:42 -4234.921825c -6.26  -4.36c
iter:  13 17:27:30 -4234.921838c -6.64  -4.49c
iter:  14 17:28:19 -4234.921831c -7.41c -4.64c

Converged after 14 iterations.

Dipole moment: (15.704976, -26.956498, -0.028920) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +416.195652
Potential:     -459.164601
External:        +0.000000
XC:            -4190.836063
Entropy (-ST):   -0.603554
Local:           -0.815042
--------------------------
Free energy:   -4235.223609
Extrapolated:  -4234.921831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.86509    1.85648
  0   310     -0.74472    1.59032
  0   311     -0.67161    1.30280
  0   312     -0.59302    0.91981

  1   309     -1.04699    1.97524
  1   310     -0.91274    1.90839
  1   311     -0.78567    1.70788
  1   312     -0.56403    0.77844


Fermi level: -0.60909

No gap

Forces in eV/Ang:
  0 Cu   -0.01188    0.02239    0.02741
  1 Cu   -0.01650   -0.01019    0.01855
  2 Cu    0.01177    0.01996   -0.01205
  3 Cu    0.00037   -0.01112    0.03082
  4 Cu    0.00713   -0.01970    0.01114
  5 Cu   -0.00192   -0.00353    0.02377
  6 Cu   -0.02180    0.00452   -0.01210
  7 Cu    0.00166    0.02258    0.02735
  8 Cu   -0.00389   -0.00909   -0.03736
  9 Cu   -0.01324   -0.00178    0.03013
 10 Cu    0.00708    0.00341    0.01009
 11 Cu    0.00344   -0.01823    0.00320
 12 Cu    0.01597   -0.02850    0.01519
 13 Cu    0.01510   -0.02356   -0.02925
 14 Cu    0.00099    0.00700    0.01126
 15 Cu    0.00217    0.00428   -0.00569
 16 Cu    0.00815   -0.01235   -0.01222
 17 Cu    0.00841    0.00677   -0.00928
 18 Cu   -0.01922   -0.01356    0.01007
 19 Cu   -0.00347    0.01871    0.03731
 20 Cu   -0.01679    0.03812   -0.00693
 21 Cu    0.00818    0.00178   -0.00633
 22 Cu   -0.00300   -0.00587   -0.03112
 23 Cu    0.00620    0.00265   -0.03317
 24 Cu    0.00023    0.00364   -0.01884
 25 Cu   -0.00951    0.00525    0.02763
 26 Cu    0.00040   -0.00919    0.00421
 27 Cu   -0.01555    0.00272    0.01305
 28 Cu   -0.00292    0.05408    0.03641
 29 Cu    0.01643    0.00358   -0.01101
 30 Cu    0.00762   -0.07519    0.07111
 31 Cu    0.02283    0.06581    0.08716
 32 Cu    0.00509   -0.01632    0.00878
 33 Cu   -0.02159    0.00959    0.00026
 34 Cu    0.00737   -0.00803   -0.00050
 35 Cu   -0.00478    0.00610   -0.03331
 36 Cu    0.01581    0.01438   -0.02604
 37 Cu   -0.00540   -0.00696   -0.03152
 38 Cu   -0.00135    0.00901   -0.04442
 39 Cu   -0.01788    0.00507   -0.02693
 40 Cu    0.00894    0.00426   -0.02245
 41 Cu   -0.01419   -0.05811    0.05595
 42 Cu    0.01954   -0.00016    0.01631
 43 Cu    0.00646    0.01227    0.02118
 44 Cu   -0.00011   -0.00221   -0.00640
 45 Cu   -0.01273    0.00274    0.00967
 46 Cu   -0.00627    0.00411   -0.03538
 47 Cu   -0.01261   -0.00565    0.02686
 48 Cu   -0.01187   -0.00674   -0.01866
 49 Cu    0.01710   -0.01524    0.02589
 50 Cu    0.00769   -0.01388    0.03479
 51 Cu   -0.01538   -0.01026    0.02133
 52 Cu    0.00966    0.00868   -0.00207
 53 Cu    0.01148   -0.00033    0.00314
 54 Cl    0.03195    0.00564   -0.07203
 55 Cl    0.05664    0.03701   -0.05361
 56 Cl   -0.04005   -0.03221   -0.08915
 57 Cl   -0.04061    0.01578   -0.06989

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.844408    1.805038   10.023298    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.546559    0.492554   11.803232    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.204773    0.544010   11.835510    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872883    1.836962   13.673781    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579336    0.538739   15.557693    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184734    0.541271   15.545862    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892192    1.852598   17.443277    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.613633    0.510521   19.312159    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.229178    0.484263   19.218483    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.583569    3.171637   11.800815    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582385    3.148070   15.549181    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.551657    3.217247   19.327469    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.125361    1.865205   10.023046    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808295    0.528383   11.813727    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.126841    1.833704   13.682857    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815566    0.521472   15.546563    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.124677    1.839290   17.409921    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.783849    0.527023   19.230829    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.457903    1.748525    9.952220    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.502734    4.494826    9.923517    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.183410    3.157631   11.789803    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.786732    3.139508   11.853550    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497056    1.839508   13.699302    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495066    4.460132   13.703577    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189662    3.145465   15.553078    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817288    3.142114   15.540269    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505989    1.851958   17.420757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.498191    4.455697   17.401314    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.219953    3.049455   19.302894    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.806878    3.157286   19.230922    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847196    4.414448    9.904605    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.906430    7.134820    9.912008    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.590401    5.772716   11.838642    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200992    5.734910   11.789686    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887097    4.451830   13.692971    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890333    7.061634   13.701304    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585720    5.756459   15.569898    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185978    5.759018   15.568326    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882986    4.433377   17.469739    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.914583    7.074357   17.462478    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.531152    5.803279   19.216813    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.182223    5.798567   19.316464    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.095911    4.460665   10.028252    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.094073    7.042097   10.038875    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.795855    5.739510   11.832448    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.125327    4.454009   13.702360    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117203    7.064919   13.698583    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809632    5.769403   15.553990    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129073    4.438236   17.430271    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.118260    7.083334   17.378873    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.830871    5.778289   19.196847    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.548339    7.089751   10.022153    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497297    7.074294   13.695423    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.467831    7.078135   17.441701    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.525957    4.408706   21.193292    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.014469    3.070753    8.102539    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.485153    5.807010    8.055865    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.087351    1.833107   21.184447    ( 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 17:29:34 -4235.309442  -2.31
iter:   2 17:30:23 -4235.010786  -3.09  -2.42
iter:   3 17:31:11 -4234.999327c -3.71  -2.74
iter:   4 17:31:59 -4234.950420c -4.41  -2.78
iter:   5 17:32:48 -4234.943545c -3.68  -2.97
iter:   6 17:33:37 -4234.938193c -4.64  -3.29
iter:   7 17:34:25 -4234.938354c -4.56  -3.37
iter:   8 17:35:13 -4234.938027c -5.72  -3.61
iter:   9 17:36:00 -4234.937186c -4.79  -3.71
iter:  10 17:36:47 -4234.937008c -5.81  -3.81
iter:  11 17:37:40 -4234.936891c -6.13  -3.91
iter:  12 17:38:32 -4234.936587c -5.79  -4.02c
iter:  13 17:39:25 -4234.936584c -6.26  -4.16c
iter:  14 17:40:17 -4234.936579c -7.61c -4.46c

Converged after 14 iterations.

Dipole moment: (10.275104, -26.909680, -0.035398) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +414.169722
Potential:     -457.584992
External:        +0.000000
XC:            -4190.390060
Entropy (-ST):   -0.603655
Local:           -0.829422
--------------------------
Free energy:   -4235.238407
Extrapolated:  -4234.936579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.85321    1.85756
  0   310     -0.73385    1.59621
  0   311     -0.64911    1.25765
  0   312     -0.57970    0.91669

  1   309     -1.04249    1.97716
  1   310     -0.90310    1.91102
  1   311     -0.75684    1.66528
  1   312     -0.55914    0.81584


Fermi level: -0.59640

No gap

Forces in eV/Ang:
  0 Cu   -0.02175    0.02055    0.04399
  1 Cu   -0.01004    0.00660    0.03346
  2 Cu    0.00863    0.01672   -0.01470
  3 Cu    0.00410   -0.00218    0.01701
  4 Cu    0.00630   -0.02000    0.01855
  5 Cu   -0.00850   -0.01658    0.03570
  6 Cu   -0.03546    0.01223    0.00313
  7 Cu   -0.01545    0.03880    0.03358
  8 Cu    0.00309    0.00224   -0.05733
  9 Cu   -0.03227   -0.01256    0.04594
 10 Cu    0.01245   -0.00511    0.01429
 11 Cu    0.01611   -0.03828    0.01216
 12 Cu    0.01529   -0.01932    0.02458
 13 Cu    0.01632   -0.02562   -0.02605
 14 Cu   -0.00080    0.00075   -0.00218
 15 Cu    0.00709    0.00839    0.00648
 16 Cu    0.02374   -0.01896   -0.00136
 17 Cu    0.01410    0.00766   -0.03382
 18 Cu   -0.00699    0.03168   -0.02773
 19 Cu    0.00961   -0.01364    0.02065
 20 Cu   -0.00763    0.04255    0.00279
 21 Cu    0.01944    0.00601   -0.02073
 22 Cu   -0.00483    0.00077   -0.03553
 23 Cu   -0.00983   -0.00621   -0.03437
 24 Cu   -0.01677    0.00083   -0.01152
 25 Cu   -0.00868    0.01263    0.03750
 26 Cu   -0.00138   -0.00351    0.01018
 27 Cu   -0.01725   -0.00753    0.02546
 28 Cu   -0.00869    0.09322    0.06519
 29 Cu    0.01217   -0.00082   -0.03181
 30 Cu    0.01102   -0.07280    0.06354
 31 Cu    0.02653    0.05059    0.07668
 32 Cu    0.01679   -0.02340    0.00309
 33 Cu   -0.03784    0.01592   -0.00593
 34 Cu    0.00846   -0.00332   -0.00053
 35 Cu    0.00237    0.00051   -0.04508
 36 Cu    0.01689    0.00877   -0.01418
 37 Cu   -0.01313    0.00065   -0.02244
 38 Cu    0.00800    0.01274   -0.06222
 39 Cu   -0.02815    0.00234   -0.03329
 40 Cu    0.02378    0.00729   -0.03690
 41 Cu   -0.01511   -0.09724    0.07548
 42 Cu    0.02304   -0.00887    0.03485
 43 Cu    0.00538    0.00874    0.03038
 44 Cu    0.00558   -0.00524   -0.00844
 45 Cu   -0.00969    0.00301   -0.00090
 46 Cu   -0.00183    0.01253   -0.04582
 47 Cu   -0.01074   -0.00530    0.03062
 48 Cu   -0.01871   -0.01077   -0.02536
 49 Cu    0.02771   -0.00932    0.04562
 50 Cu    0.00633   -0.02579    0.02941
 51 Cu   -0.01981   -0.00608    0.04187
 52 Cu   -0.00474    0.00273   -0.01702
 53 Cu    0.01537   -0.00533   -0.00502
 54 Cl    0.00331    0.02288   -0.17392
 55 Cl    0.03322    0.03417    0.06602
 56 Cl   -0.02434   -0.02573   -0.02700
 57 Cl   -0.01540    0.00779   -0.13532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.841762    1.809162   10.025381    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.545227    0.492520   11.804672    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.205225    0.547797   11.830502    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872363    1.833784   13.680110    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580264    0.533833   15.560074    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187659    0.541944   15.550814    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891273    1.853973   17.437604    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.618672    0.513511   19.310608    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.228315    0.482907   19.214293    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.577402    3.168645   11.805654    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583639    3.150893   15.551370    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.554020    3.217367   19.315400    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.125651    1.858091   10.019577    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810423    0.526199   11.808393    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.126876    1.835403   13.687044    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.814872    0.520688   15.543606    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.122740    1.837858   17.405830    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.786754    0.527770   19.235608    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.451521    1.753586    9.945630    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498792    4.495276    9.924289    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179349    3.162613   11.788848    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.787887    3.139120   11.849791    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496913    1.838630   13.692165    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499185    4.462355   13.695950    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193629    3.146987   15.548635    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813732    3.142214   15.543957    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.508478    1.850440   17.424302    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494485    4.456258   17.406795    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.216757    3.053245   19.304785    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.809677    3.159322   19.236423    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.849483    4.407417    9.917076    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.911971    7.133102    9.921872    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.587256    5.767885   11.841656    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199693    5.737909   11.792789    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888215    4.448994   13.691500    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889744    7.063519   13.694702    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587908    5.760819   15.562562    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186749    5.757211   15.560619    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882914    4.437066   17.463415    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.914430    7.074911   17.461727    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.532138    5.801801   19.214925    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.177727    5.793979   19.327065    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.097501    4.459997   10.022536    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.097689    7.045078   10.037958    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.797595    5.740694   11.827278    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122301    4.454393   13.706165    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114881    7.065332   13.692381    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807003    5.770199   15.559200    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124735    4.439181   17.427431    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.121852    7.080135   17.383488    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.831391    5.776806   19.207469    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.546525    7.089569   10.021319    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501049    7.077379   13.694370    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.467502    7.075694   17.446013    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.566116    4.398498   21.192453    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.064310    3.076063    8.107841    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.446029    5.799587    8.065382    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.039857    1.843153   21.163946    ( 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 17:41:40 -4235.017934  -2.96
iter:   2 17:42:34 -4235.010210  -3.68  -2.80
iter:   3 17:43:27 -4234.958432c -4.44  -2.88
iter:   4 17:44:20 -4234.954508c -4.84  -3.18
iter:   5 17:45:13 -4234.953584c -4.64  -3.36
iter:   6 17:46:07 -4234.952931c -4.89  -3.58
iter:   7 17:47:01 -4234.952955c -5.93  -3.83
iter:   8 17:47:54 -4234.952661c -5.75  -3.90
iter:   9 17:48:48 -4234.952657c -6.29  -4.04c
iter:  10 17:49:41 -4234.952607c -6.24  -4.18c
iter:  11 17:50:35 -4234.952596c -7.22  -4.29c
iter:  12 17:51:29 -4234.952548c -6.58  -4.35c
iter:  13 17:52:23 -4234.952539c -7.42c -4.59c

Converged after 13 iterations.

Dipole moment: (8.082318, -26.920080, -0.023839) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +414.266289
Potential:     -457.624385
External:        +0.000000
XC:            -4190.457457
Entropy (-ST):   -0.603660
Local:           -0.835156
--------------------------
Free energy:   -4235.254369
Extrapolated:  -4234.952539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.84118    1.85763
  0   310     -0.72323    1.60090
  0   311     -0.63333    1.24025
  0   312     -0.56824    0.91978

  1   309     -1.03190    1.97749
  1   310     -0.88968    1.90987
  1   311     -0.73758    1.64478
  1   312     -0.55010    0.83054


Fermi level: -0.58432

No gap

Forces in eV/Ang:
  0 Cu   -0.01920   -0.00192    0.03720
  1 Cu    0.00931    0.02403    0.03699
  2 Cu    0.00719    0.01313   -0.01483
  3 Cu    0.00967    0.00797   -0.00777
  4 Cu    0.00247   -0.00837    0.00862
  5 Cu   -0.00573   -0.02444    0.02083
  6 Cu   -0.01893    0.01572    0.02651
  7 Cu   -0.02088    0.01170    0.01232
  8 Cu    0.00976    0.01933   -0.04623
  9 Cu   -0.03218   -0.01862    0.04677
 10 Cu    0.00399   -0.01399    0.00306
 11 Cu    0.02314   -0.01971    0.00035
 12 Cu    0.00311    0.00692    0.01263
 13 Cu   -0.00114   -0.00494   -0.00394
 14 Cu   -0.00909   -0.00679   -0.01017
 15 Cu    0.00254    0.00903    0.01289
 16 Cu    0.02509   -0.01481    0.00564
 17 Cu    0.01331    0.00054   -0.03159
 18 Cu    0.00254    0.02885   -0.01156
 19 Cu    0.01817   -0.00957    0.02364
 20 Cu    0.01237    0.01312    0.01302
 21 Cu    0.01521    0.00272   -0.02062
 22 Cu   -0.00226    0.00785   -0.01265
 23 Cu   -0.01829   -0.01347   -0.00829
 24 Cu   -0.02044   -0.00759    0.00278
 25 Cu   -0.00590    0.01276    0.01930
 26 Cu   -0.00876    0.00820    0.00374
 27 Cu   -0.00883   -0.00987    0.01750
 28 Cu   -0.00945    0.05472    0.02870
 29 Cu    0.00276   -0.00989   -0.03116
 30 Cu    0.00375   -0.03139    0.01852
 31 Cu    0.00954    0.00597    0.02166
 32 Cu    0.01772   -0.01731   -0.00565
 33 Cu   -0.02398    0.00934   -0.01731
 34 Cu   -0.00015    0.00467    0.00404
 35 Cu    0.00652   -0.00488   -0.02261
 36 Cu   -0.00136   -0.00042    0.00535
 37 Cu   -0.00751    0.01052    0.00174
 38 Cu    0.01259    0.00992   -0.04406
 39 Cu   -0.01708   -0.01039   -0.02267
 40 Cu    0.02651    0.00406   -0.03053
 41 Cu   -0.01369   -0.06288    0.03628
 42 Cu    0.01782   -0.01539    0.02211
 43 Cu   -0.00080    0.00370    0.01588
 44 Cu    0.00344   -0.00614   -0.00112
 45 Cu   -0.00535    0.00312   -0.00758
 46 Cu    0.00061    0.01537   -0.02227
 47 Cu   -0.00081    0.00089    0.00893
 48 Cu   -0.01487   -0.00301   -0.02267
 49 Cu    0.01921    0.00027    0.03141
 50 Cu    0.00118   -0.01814    0.00692
 51 Cu   -0.00659    0.00566    0.04030
 52 Cu   -0.01286   -0.00737   -0.01813
 53 Cu    0.01150   -0.01354   -0.00779
 54 Cl    0.02267    0.02833   -0.11439
 55 Cl    0.06144    0.03444    0.04966
 56 Cl   -0.03485   -0.02075    0.02419
 57 Cl   -0.04700    0.00509   -0.07089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.831717    1.824814   10.033286    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.540173    0.492394   11.810137    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206941    0.562169   11.811495    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.870390    1.821721   13.704133    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583784    0.515211   15.569112    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198763    0.544498   15.569608    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.887784    1.859191   17.416073    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.637798    0.524858   19.304722    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.225039    0.477762   19.198391    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553997    3.157289   11.824019    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.588401    3.161607   15.559682    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.562986    3.217822   19.269595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.126752    1.831092   10.006410    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.818499    0.517912   11.788149    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.127010    1.841849   13.702932    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812238    0.517710   15.532380    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115389    1.832426   17.390303    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.797780    0.530602   19.253746    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.427298    1.772796    9.920619    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.483832    4.496982    9.927221    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.163937    3.181518   11.785225    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.792272    3.137647   11.835524    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496368    1.835296   13.665079    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.514818    4.470789   13.667005    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.208685    3.152767   15.531773    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800237    3.142593   15.557952    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.517924    1.844680   17.437757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.480420    4.458384   17.427596    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.204627    3.067630   19.311961    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.820300    3.167050   19.257299    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.858165    4.380733    9.964410    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.933003    7.126581    9.959312    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575321    5.749552   11.853097    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.194763    5.749291   11.804563    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.892461    4.438229   13.685914    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887508    7.070676   13.669647    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.596211    5.777368   15.534720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189676    5.750350   15.531372    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882641    4.451066   17.439412    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.913849    7.077014   17.458877    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.535879    5.796192   19.207759    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.160663    5.776566   19.367301    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.103533    4.457462   10.000842    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.111415    7.056393   10.034478    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.804198    5.745188   11.807659    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110815    4.455850   13.720605    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106070    7.066900   13.668839    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797025    5.773223   15.578973    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.108269    4.442765   17.416654    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.135484    7.067994   17.401006    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.833366    5.771176   19.247780    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.539643    7.088877   10.018155    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.515288    7.089088   13.690371    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.466252    7.066433   17.462380    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.718534    4.359759   21.189270    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.253472    3.096216    8.127962    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.297541    5.771418    8.101501    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.140399    1.881280   21.086138    ( 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 17:53:46 -4235.955130  -1.80
iter:   2 17:54:40 -4235.940628  -2.47  -2.22
iter:   3 17:55:35 -4235.036721  -3.28  -2.27
iter:   4 17:56:29 -4234.985423  -3.65  -2.63
iter:   5 17:57:23 -4234.975416c -3.46  -2.78
iter:   6 17:58:18 -4234.963134c -3.73  -2.99
iter:   7 17:59:14 -4234.963244c -4.57  -3.25
iter:   8 18:00:10 -4234.959791c -4.66  -3.38
iter:   9 18:01:04 -4234.959916c -5.50  -3.54
iter:  10 18:02:00 -4234.958950c -5.03  -3.61
iter:  11 18:02:56 -4234.958919c -5.28  -3.80
iter:  12 18:03:52 -4234.958500c -5.74  -3.95
iter:  13 18:04:48 -4234.958388c -6.26  -4.06c
iter:  14 18:05:43 -4234.958383c -6.17  -4.13c
iter:  15 18:06:40 -4234.958392c -7.01  -4.32c
iter:  16 18:07:36 -4234.958376c -7.03  -4.46c
iter:  17 18:08:32 -4234.958376c -8.22c -4.51c

Converged after 17 iterations.

Dipole moment: (0.654342, -26.945061, 0.020319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +415.152847
Potential:     -458.259147
External:        +0.000000
XC:            -4190.707068
Entropy (-ST):   -0.602902
Local:           -0.843556
--------------------------
Free energy:   -4235.259827
Extrapolated:  -4234.958376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.79536    1.85864
  0   310     -0.68344    1.62218
  0   311     -0.57369    1.17786
  0   312     -0.52370    0.92994

  1   309     -0.98050    1.97640
  1   310     -0.83634    1.90389
  1   311     -0.66878    1.57518
  1   312     -0.51485    0.88608


Fermi level: -0.53773

No gap

Forces in eV/Ang:
  0 Cu   -0.00978   -0.09364    0.01496
  1 Cu    0.09055    0.10214    0.04923
  2 Cu   -0.00103   -0.00649   -0.00781
  3 Cu    0.03249    0.04756   -0.09970
  4 Cu   -0.00980    0.03025   -0.03072
  5 Cu    0.00357   -0.05491   -0.03487
  6 Cu    0.04270    0.02302    0.10524
  7 Cu   -0.02920   -0.06380   -0.04294
  8 Cu    0.03880    0.07857    0.00416
  9 Cu   -0.03102   -0.03976    0.04082
 10 Cu   -0.02808   -0.03893   -0.04367
 11 Cu    0.07613    0.03371   -0.02599
 12 Cu   -0.02912    0.09885   -0.02011
 13 Cu   -0.07285    0.07355    0.08292
 14 Cu   -0.04218   -0.03322   -0.03141
 15 Cu   -0.01487    0.01056    0.02861
 16 Cu    0.03300    0.00194    0.02668
 17 Cu   -0.00582   -0.04040   -0.03748
 18 Cu    0.03057    0.03974    0.02656
 19 Cu    0.03690   -0.00190    0.02478
 20 Cu    0.10240   -0.11040    0.07746
 21 Cu   -0.00473   -0.00646   -0.01163
 22 Cu    0.00722    0.03608    0.07155
 23 Cu   -0.04928   -0.04363    0.08829
 24 Cu   -0.03653   -0.03819    0.05052
 25 Cu    0.00623    0.01575   -0.05841
 26 Cu   -0.03347    0.04903   -0.01098
 27 Cu    0.02660   -0.02471   -0.01218
 28 Cu   -0.03441   -0.07041   -0.08491
 29 Cu   -0.03642   -0.03439   -0.03396
 30 Cu   -0.02901    0.14194   -0.14853
 31 Cu   -0.05544   -0.16052   -0.16475
 32 Cu    0.01800   -0.00034   -0.04089
 33 Cu    0.03201   -0.01602   -0.05039
 34 Cu   -0.03251    0.02768    0.01912
 35 Cu    0.01692   -0.02056    0.06607
 36 Cu   -0.06611   -0.03724    0.07679
 37 Cu    0.01348    0.04394    0.08732
 38 Cu    0.03112    0.00535    0.01863
 39 Cu    0.01993   -0.05040    0.02015
 40 Cu    0.03348   -0.00630    0.00019
 41 Cu   -0.01240    0.04145   -0.08432
 42 Cu    0.00570   -0.03214   -0.01316
 43 Cu   -0.02802   -0.01478   -0.03559
 44 Cu   -0.00394   -0.00982    0.01845
 45 Cu    0.00813    0.00124   -0.02511
 46 Cu    0.01215    0.03281    0.06211
 47 Cu    0.03220    0.02769   -0.07717
 48 Cu   -0.00411    0.02219   -0.00244
 49 Cu   -0.01448    0.04091   -0.01453
 50 Cu   -0.00860    0.01936   -0.07372
 51 Cu    0.04295    0.04334    0.03822
 52 Cu   -0.04114   -0.04521   -0.02386
 53 Cu    0.00076   -0.04304   -0.02188
 54 Cl    0.05310    0.05953   -0.05591
 55 Cl    0.07919    0.02221    0.12495
 56 Cl   -0.04514   -0.00226    0.18642
 57 Cl   -0.11347   -0.02407    0.03750

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.824580    1.827936   10.026902    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.537220    0.493946   11.801585    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206768    0.564748   11.799768    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.868439    1.819814   13.704944    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584600    0.511181   15.574468    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.202910    0.547295   15.574416    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888538    1.861681   17.414174    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.654212    0.531852   19.307532    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.228356    0.478311   19.197177    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.538994    3.152033   11.821595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.591731    3.166165   15.564003    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572407    3.221965   19.253092    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.120114    1.821228    9.988010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.820688    0.515507   11.780377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.127866    1.842295   13.704303    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.813799    0.515500   15.529526    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.112603    1.833291   17.390400    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.804700    0.530415   19.270693    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.409312    1.783009    9.911305    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.469963    4.494462    9.924091    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.157572    3.185630   11.778883    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794489    3.138919   11.827449    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.495540    1.836529   13.654354    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.518932    4.474966   13.656946    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.212869    3.155461   15.528423    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.797959    3.143805   15.559928    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.528111    1.843552   17.444800    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.478974    4.457559   17.437623    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193560    3.065853   19.312848    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.821921    3.173218   19.279886    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.861479    4.373291    9.973435    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.946699    7.117636    9.963133    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.570473    5.742358   11.851425    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.194787    5.752351   11.799718    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894187    4.434855   13.680561    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889801    7.070639   13.659086    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.599719    5.781196   15.529541    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190384    5.749628   15.527091    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883728    4.456998   17.439886    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.914417    7.077706   17.467406    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.534834    5.794966   19.210459    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.150332    5.766559   19.392481    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.100475    4.457739    9.978844    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.119749    7.062685   10.024146    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.810160    5.747679   11.796246    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109014    4.456727   13.723038    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.104640    7.068489   13.661166    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794551    5.778248   15.585485    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.097501    4.446132   17.416797    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.141648    7.068095   17.410856    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.830819    5.775050   19.265017    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.541844    7.086979   10.008461    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.517470    7.093990   13.684388    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.465310    7.065142   17.471905    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.884477    4.322411   21.183481    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.445794    3.096421    8.153822    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.139067    5.759217    8.117075    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.335388    1.906117   21.049225    ( 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 18:09:58 -4235.668065  -2.03
iter:   2 18:10:53 -4235.307796  -2.73  -2.30
iter:   3 18:11:47 -4235.069318  -3.36  -2.48
iter:   4 18:12:41 -4235.003425c -4.25  -2.66
iter:   5 18:13:35 -4234.993399c -3.31  -2.85
iter:   6 18:14:30 -4234.980628c -4.32  -3.16
iter:   7 18:15:24 -4234.979174c -4.18  -3.25
iter:   8 18:16:18 -4234.979591c -5.21  -3.44
iter:   9 18:17:13 -4234.977251c -4.92  -3.55
iter:  10 18:18:07 -4234.977621c -5.12  -3.68
iter:  11 18:19:01 -4234.977269c -5.63  -3.70
iter:  12 18:19:55 -4234.976949c -6.40  -3.89
iter:  13 18:20:51 -4234.976716c -5.40  -3.93
iter:  14 18:21:44 -4234.976688c -7.25  -4.26c
iter:  15 18:22:39 -4234.976691c -6.26  -4.33c
iter:  16 18:23:33 -4234.976688c -7.39  -4.48c
iter:  17 18:24:27 -4234.976682c -6.91  -4.50c
iter:  18 18:25:21 -4234.976680c -7.93c -4.66c

Converged after 18 iterations.

Dipole moment: (-4.831077, -26.885589, 0.024805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +413.976418
Potential:     -457.249161
External:        +0.000000
XC:            -4190.532428
Entropy (-ST):   -0.601441
Local:           -0.870790
--------------------------
Free energy:   -4235.277401
Extrapolated:  -4234.976680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.76252    1.86398
  0   310     -0.64922    1.63055
  0   311     -0.53039    1.14709
  0   312     -0.48605    0.92662

  1   309     -0.93128    1.97337
  1   310     -0.79458    1.89941
  1   311     -0.62602    1.55551
  1   312     -0.48237    0.90835


Fermi level: -0.50075

No gap

Forces in eV/Ang:
  0 Cu    0.00718   -0.11443    0.00533
  1 Cu    0.10296    0.12920    0.05017
  2 Cu    0.00487   -0.02557    0.00413
  3 Cu    0.04268    0.05319   -0.11706
  4 Cu   -0.00826    0.04118   -0.04863
  5 Cu    0.00149   -0.06310   -0.05411
  6 Cu    0.05518    0.01585    0.12625
  7 Cu   -0.05983   -0.04175   -0.02485
  8 Cu    0.03222    0.09570    0.02288
  9 Cu   -0.00941   -0.03836    0.04708
 10 Cu   -0.04084   -0.04873   -0.06641
 11 Cu    0.07811   -0.00439    0.01433
 12 Cu   -0.04497    0.10791   -0.04348
 13 Cu   -0.09051    0.09430    0.09838
 14 Cu   -0.05510   -0.03993   -0.03062
 15 Cu   -0.02075    0.01363    0.03495
 16 Cu    0.04260    0.00871    0.02185
 17 Cu   -0.00123   -0.05628   -0.02590
 18 Cu    0.05693    0.06414    0.02920
 19 Cu    0.04823   -0.00398    0.03010
 20 Cu    0.12920   -0.14778    0.09369
 21 Cu   -0.02383   -0.00443    0.00132
 22 Cu    0.00906    0.04070    0.10087
 23 Cu   -0.05900   -0.04979    0.12201
 24 Cu   -0.04369   -0.04731    0.06091
 25 Cu    0.00885    0.01480   -0.07537
 26 Cu   -0.04338    0.06073   -0.03821
 27 Cu    0.03673   -0.03082   -0.02868
 28 Cu   -0.05005   -0.06378   -0.07606
 29 Cu   -0.04360   -0.03662   -0.00102
 30 Cu   -0.03900    0.19959   -0.20164
 31 Cu   -0.09152   -0.20704   -0.21285
 32 Cu    0.02039    0.00263   -0.05220
 33 Cu    0.04633   -0.02258   -0.05481
 34 Cu   -0.04328    0.03674    0.02809
 35 Cu    0.01498   -0.02341    0.09772
 36 Cu   -0.08701   -0.04493    0.09269
 37 Cu    0.02182    0.05023    0.11006
 38 Cu    0.04281    0.00840    0.02975
 39 Cu    0.02976   -0.05228    0.01946
 40 Cu    0.04153   -0.01447    0.01431
 41 Cu    0.00138    0.04907   -0.12119
 42 Cu    0.01064   -0.02605   -0.04826
 43 Cu   -0.02355   -0.01704   -0.06782
 44 Cu   -0.00935   -0.01248    0.03480
 45 Cu    0.00845    0.00096   -0.03150
 46 Cu    0.01741    0.03868    0.08730
 47 Cu    0.03918    0.03432   -0.10623
 48 Cu    0.00244    0.02588   -0.00169
 49 Cu   -0.02765    0.05246   -0.02598
 50 Cu   -0.01330    0.03577   -0.08793
 51 Cu    0.04443    0.04817    0.03223
 52 Cu   -0.04810   -0.05746   -0.02496
 53 Cu    0.00935   -0.05786   -0.03685
 54 Cl    0.02697    0.07137   -0.12878
 55 Cl    0.04191    0.00394    0.18214
 56 Cl   -0.02349    0.00695    0.26541
 57 Cl   -0.07508   -0.04727   -0.03367

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.819141    1.819872   10.012738    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.537619    0.501379   11.785911    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206451    0.557476   11.793740    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.868358    1.827341   13.685483    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583699    0.518790   15.576142    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200228    0.547125   15.568696    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891574    1.862960   17.432663    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.663391    0.535216   19.315716    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.236822    0.486936   19.204094    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.530392    3.150458   11.807904    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593130    3.163430   15.563421    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.584551    3.225490   19.260394    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.107318    1.825325    9.965706    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.817007    0.518321   11.782763    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.127269    1.836694   13.693565    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.818766    0.515466   15.535088    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117422    1.838111   17.402989    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809865    0.526375   19.283352    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.399189    1.790210    9.914435    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.459543    4.488454    9.920236    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.161880    3.176654   11.773380    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794721    3.142963   11.823705    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494462    1.842460   13.657987    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.510793    4.473892   13.663642    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.205081    3.153906   15.536934    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804593    3.146756   15.552999    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.536366    1.848060   17.444959    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.487324    4.452692   17.439110    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.180705    3.056573   19.311193    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.816815    3.176793   19.302160    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.859714    4.381334    9.952618    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.952018    7.106282    9.942791    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573789    5.742489   11.837574    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.197180    5.749129   11.779539    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.892888    4.438673   13.676456    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.895858    7.064202   13.660315    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.597731    5.774061   15.543818    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189021    5.755332   15.544287    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887548    4.457375   17.456080    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.915790    7.076568   17.483062    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.533395    5.796161   19.218676    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.145128    5.759702   19.402857    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.093691    4.459532    9.956931    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.124346    7.065105   10.007808    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.815076    5.747650   11.793024    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114582    4.457526   13.714584    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110015    7.072106   13.665405    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798420    5.785242   15.579624    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.091289    4.448234   17.424369    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.142629    7.078945   17.416989    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.825175    5.785947   19.263301    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.549864    7.084728    9.997986    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507899    7.091420   13.674724    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.465704    7.068021   17.474748    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.053091    4.290706   21.159695    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.634317    3.083572    8.193338    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.977901    5.757721    8.121189    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.534440    1.919132   21.034776    ( 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 18:26:46 -4236.212477  -1.91
iter:   2 18:27:40 -4235.119087  -2.67  -2.18
iter:   3 18:28:35 -4235.093015  -3.53  -2.66
iter:   4 18:29:29 -4235.079540c -4.05  -2.74
iter:   5 18:30:23 -4235.055565c -3.36  -2.80
iter:   6 18:31:17 -4235.041728c -4.25  -3.13
iter:   7 18:32:11 -4235.040862c -4.32  -3.21
iter:   8 18:33:05 -4235.040240c -5.33  -3.40
iter:   9 18:34:00 -4235.040541c -4.56  -3.51
iter:  10 18:34:54 -4235.040237c -5.26  -3.62
iter:  11 18:35:49 -4235.039732c -5.23  -3.61
iter:  12 18:36:42 -4235.038950c -5.20  -3.79
iter:  13 18:37:36 -4235.038825c -6.55  -4.13c
iter:  14 18:38:32 -4235.038765c -6.41  -4.21c
iter:  15 18:39:26 -4235.038822c -6.16  -4.29c
iter:  16 18:40:20 -4235.038780c -6.72  -4.38c
iter:  17 18:41:14 -4235.038771c -7.46c -4.54c

Converged after 17 iterations.

Dipole moment: (-8.144977, -26.748962, 0.006560) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +412.266217
Potential:     -455.841369
External:        +0.000000
XC:            -4190.278153
Entropy (-ST):   -0.599661
Local:           -0.885636
--------------------------
Free energy:   -4235.338602
Extrapolated:  -4235.038771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.72779    1.87343
  0   310     -0.60381    1.62151
  0   311     -0.49490    1.18090
  0   312     -0.44005    0.90890

  1   309     -0.87911    1.97068
  1   310     -0.74587    1.89325
  1   311     -0.59446    1.59197
  1   312     -0.43364    0.87725


Fermi level: -0.45832

No gap

Forces in eV/Ang:
  0 Cu    0.03627   -0.05866    0.01441
  1 Cu    0.03965    0.08234    0.03251
  2 Cu    0.02117   -0.03709    0.01761
  3 Cu    0.03868    0.01639   -0.05923
  4 Cu    0.00916    0.03246   -0.04536
  5 Cu   -0.00569   -0.03954   -0.03655
  6 Cu    0.03272   -0.00744    0.05696
  7 Cu   -0.07193   -0.01924   -0.01324
  8 Cu   -0.00956    0.06246    0.02057
  9 Cu    0.03302   -0.01409    0.04880
 10 Cu   -0.03631   -0.04255   -0.05835
 11 Cu    0.02111   -0.05026    0.04322
 12 Cu   -0.02088    0.03148   -0.02861
 13 Cu   -0.05314    0.06342    0.05177
 14 Cu   -0.04917   -0.02822   -0.00024
 15 Cu   -0.02221    0.00780    0.02446
 16 Cu    0.02994    0.01318   -0.00690
 17 Cu    0.01050   -0.04497   -0.00111
 18 Cu    0.05570    0.05360    0.03686
 19 Cu    0.04166    0.01012    0.05990
 20 Cu    0.06467   -0.08652    0.05230
 21 Cu   -0.03664    0.00318    0.02773
 22 Cu    0.00612    0.01888    0.08597
 23 Cu   -0.03712   -0.02350    0.09435
 24 Cu   -0.02603   -0.03545    0.03996
 25 Cu   -0.00263    0.00609   -0.04743
 26 Cu   -0.03695    0.04531   -0.06409
 27 Cu    0.01818   -0.01573   -0.03488
 28 Cu   -0.03263    0.00764   -0.02477
 29 Cu   -0.03378   -0.01095    0.03303
 30 Cu   -0.00217    0.12582   -0.12260
 31 Cu   -0.08179   -0.14506   -0.14061
 32 Cu    0.01040    0.00280   -0.02256
 33 Cu    0.02672   -0.00822   -0.00868
 34 Cu   -0.02891    0.03463    0.02651
 35 Cu   -0.00211   -0.01573    0.07353
 36 Cu   -0.07252   -0.02177    0.05222
 37 Cu    0.02373    0.02692    0.06930
 38 Cu    0.03407    0.01131   -0.00685
 39 Cu    0.03077   -0.02652   -0.01701
 40 Cu    0.03570   -0.02567    0.01111
 41 Cu    0.01940    0.03841   -0.13482
 42 Cu    0.02413    0.00871   -0.05003
 43 Cu   -0.00757    0.00005   -0.06797
 44 Cu   -0.00830   -0.01014    0.04503
 45 Cu   -0.00965    0.00660   -0.01583
 46 Cu    0.01131    0.02226    0.06910
 47 Cu    0.02541    0.02051   -0.08323
 48 Cu    0.01917    0.01810   -0.01586
 49 Cu   -0.02700    0.02275   -0.02040
 50 Cu   -0.00747    0.03080   -0.05442
 51 Cu    0.00867    0.02794    0.03081
 52 Cu   -0.02095   -0.04069   -0.01488
 53 Cu    0.02361   -0.05682   -0.04085
 54 Cl   -0.00522    0.08387   -0.18394
 55 Cl    0.00418   -0.01773    0.11385
 56 Cl   -0.00980    0.02088    0.26458
 57 Cl   -0.00135   -0.07155   -0.09150

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.822846    1.807751   10.007000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.539624    0.510730   11.779247    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208892    0.545003   11.799343    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872807    1.836501   13.662479    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583755    0.532433   15.570671    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192320    0.542268   15.557754    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.894356    1.860947   17.454966    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.653210    0.527409   19.317592    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.240539    0.498709   19.211703    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.538416    3.153602   11.799908    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.589611    3.152967   15.555896    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.587939    3.223071   19.284234    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.100933    1.836840    9.959685    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809948    0.525502   11.793079    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122479    1.828546   13.681970    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.821256    0.517929   15.545325    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.127230    1.843176   17.415251    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810290    0.519929   19.280321    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.407618    1.790229    9.931171    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.464020    4.486698    9.927223    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.172438    3.162368   11.774412    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.790790    3.146764   11.829979    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494265    1.848090   13.676522    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496090    4.468439   13.684465    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191177    3.147496   15.551258    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812865    3.149186   15.542583    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.533273    1.856607   17.433569    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497435    4.447968   17.429263    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.176367    3.052611   19.307849    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.807887    3.175333   19.305810    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.857563    4.397350    9.921030    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.941395    7.098485    9.914618    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.582780    5.749202   11.824236    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199184    5.743497   11.763596    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888909    4.448561   13.678589    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.899443    7.056214   13.673758    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.588160    5.762508   15.565683    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188203    5.763141   15.569342    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892130    4.452986   17.468914    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.918909    7.073805   17.488497    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.535572    5.796273   19.223821    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.150263    5.763853   19.379821    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.092315    4.463246    9.953173    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.121125    7.063151    9.996895    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.814631    5.744560   11.803801    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120357    4.458747   13.702788    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117607    7.075398   13.679847    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805963    5.788705   15.563298    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.096985    4.447813   17.430263    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.136915    7.090113   17.414401    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.821732    5.795050   19.243056    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.555120    7.085120   10.000237    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495196    7.081922   13.668591    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.469117    7.068627   17.466565    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.081680    4.299650   21.124409    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.662319    3.069087    8.212915    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.947918    5.768765    8.124971    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.569209    1.904286   21.051694    ( 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 18:42:38 -4235.660734  -2.29
iter:   2 18:43:32 -4235.602168  -2.76  -2.37
iter:   3 18:44:26 -4235.110421  -3.48  -2.41
iter:   4 18:45:19 -4235.086086  -4.18  -2.86
iter:   5 18:46:13 -4235.080798c -3.94  -3.03
iter:   6 18:47:06 -4235.076975c -4.44  -3.28
iter:   7 18:48:01 -4235.077471c -5.14  -3.50
iter:   8 18:48:55 -4235.076388c -5.43  -3.59
iter:   9 18:49:49 -4235.076177c -5.59  -3.74
iter:  10 18:50:43 -4235.076209c -5.51  -3.90
iter:  11 18:51:38 -4235.076165c -6.30  -4.03c
iter:  12 18:52:32 -4235.076002c -5.99  -4.15c
iter:  13 18:53:28 -4235.075973c -6.84  -4.36c
iter:  14 18:54:24 -4235.075968c -6.88  -4.43c
iter:  15 18:55:19 -4235.075962c -7.71c -4.54c

Converged after 15 iterations.

Dipole moment: (-8.512740, -26.749121, -0.017649) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +412.344229
Potential:     -455.866904
External:        +0.000000
XC:            -4190.356444
Entropy (-ST):   -0.599556
Local:           -0.897065
--------------------------
Free energy:   -4235.375740
Extrapolated:  -4235.075962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.70883    1.87702
  0   310     -0.57356    1.59564
  0   311     -0.47953    1.21293
  0   312     -0.41720    0.90486

  1   309     -0.85837    1.97105
  1   310     -0.72466    1.89408
  1   311     -0.57333    1.59492
  1   312     -0.40542    0.84690


Fermi level: -0.43628

No gap

Forces in eV/Ang:
  0 Cu    0.04262    0.02149    0.02051
  1 Cu   -0.04359   -0.00805   -0.00045
  2 Cu    0.03283   -0.02077    0.02482
  3 Cu    0.01435   -0.02557    0.02613
  4 Cu    0.01767    0.00046   -0.02106
  5 Cu   -0.00952   -0.00261   -0.00413
  6 Cu   -0.00759   -0.02078   -0.02853
  7 Cu   -0.03771    0.00561    0.00340
  8 Cu   -0.03407    0.01398   -0.00077
  9 Cu    0.02374    0.01450    0.01998
 10 Cu   -0.01428   -0.00909   -0.03111
 11 Cu   -0.02202   -0.05572    0.02825
 12 Cu    0.02104   -0.03369    0.00804
 13 Cu    0.00097    0.00385   -0.00518
 14 Cu   -0.01670    0.00225    0.02373
 15 Cu   -0.00858   -0.00541    0.01192
 16 Cu   -0.01786    0.00948   -0.03007
 17 Cu    0.00207   -0.00353    0.00652
 18 Cu    0.02457    0.02706    0.01921
 19 Cu    0.02740    0.01379    0.05183
 20 Cu   -0.01513    0.01126    0.00504
 21 Cu   -0.00401    0.00626    0.03828
 22 Cu   -0.00284   -0.01095    0.02787
 23 Cu   -0.00624    0.00128    0.02264
 24 Cu   -0.00668   -0.00563   -0.00460
 25 Cu   -0.00895    0.00268    0.00195
 26 Cu    0.00291    0.00132   -0.02972
 27 Cu    0.00896    0.00213   -0.03376
 28 Cu   -0.01868    0.03782   -0.01403
 29 Cu    0.00392   -0.01037    0.03229
 30 Cu    0.05049   -0.01856    0.01472
 31 Cu   -0.00734   -0.01633   -0.00123
 32 Cu   -0.02052    0.00622    0.01504
 33 Cu   -0.00790    0.00981    0.03515
 34 Cu   -0.00408    0.00463    0.02709
 35 Cu   -0.02137    0.00697    0.02326
 36 Cu   -0.01505    0.00795   -0.00944
 37 Cu    0.00718   -0.00979   -0.00660
 38 Cu   -0.00559   -0.00955   -0.03461
 39 Cu   -0.00026    0.00620   -0.05557
 40 Cu    0.01576   -0.02913   -0.01205
 41 Cu    0.01516    0.02276   -0.09811
 42 Cu    0.01523    0.01457   -0.00479
 43 Cu   -0.01038    0.01973   -0.01781
 44 Cu    0.01764   -0.00119    0.02526
 45 Cu   -0.02192   -0.00044    0.00441
 46 Cu    0.00302    0.00513    0.00996
 47 Cu   -0.00426   -0.00825   -0.01387
 48 Cu    0.01285   -0.00107   -0.01867
 49 Cu   -0.00625   -0.00675    0.00109
 50 Cu    0.01868    0.01484   -0.00681
 51 Cu   -0.02783   -0.00196    0.01923
 52 Cu    0.01532    0.00151    0.00286
 53 Cu    0.02967   -0.01018   -0.03037
 54 Cl    0.00247    0.08412   -0.11364
 55 Cl    0.01048   -0.00896    0.03574
 56 Cl   -0.04171    0.01979    0.12761
 57 Cl    0.00928   -0.05861   -0.13356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.826072    1.808522   10.007114    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.535325    0.514891   11.776806    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.213861    0.541141   11.798416    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875811    1.834722   13.661142    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586404    0.533394   15.568254    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191687    0.540651   15.557071    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.895484    1.859261   17.455581    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.651288    0.526013   19.312648    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.238061    0.504440   19.212032    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.537041    3.152771   11.802658    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.587554    3.150840   15.551151    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.590631    3.218407   19.279070    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.099779    1.830687    9.951788    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808250    0.527841   11.792072    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118316    1.826885   13.684044    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.820425    0.517220   15.547941    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126368    1.845366   17.412707    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.813706    0.516493   19.286675    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.406553    1.798965    9.933314    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.463728    4.488713    9.936086    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.172171    3.160487   11.775251    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.789701    3.148564   11.832229    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493857    1.848758   13.680670    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493758    4.468522   13.688577    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189118    3.145673   15.552612    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811686    3.150509   15.540942    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.535553    1.859034   17.430064    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499658    4.446425   17.427404    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.167737    3.055643   19.304465    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.807225    3.175461   19.319169    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864111    4.396411    9.924035    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.941580    7.089323    9.914132    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579874    5.747748   11.823121    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199541    5.745009   11.763831    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887414    4.450148   13.680738    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.898308    7.055608   13.676144    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584104    5.762737   15.566858    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189916    5.763801   15.571936    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.893524    4.454270   17.465638    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.920858    7.073391   17.485899    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.538917    5.790965   19.224022    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.148919    5.765867   19.370539    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.094297    4.464924    9.941926    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.122647    7.067846    9.987262    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.818657    5.744668   11.804712    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117402    4.459392   13.702011    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118663    7.078003   13.681386    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806212    5.790818   15.559330    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.095453    4.449252   17.428490    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.137179    7.091687   17.418095    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.822579    5.800178   19.244997    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.553464    7.085794   10.000511    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495392    7.081248   13.664921    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.472967    7.064892   17.465042    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.145957    4.298869   21.100015    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.738929    3.067980    8.231233    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.880588    5.766201    8.151468    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.644710    1.904933   21.023787    ( 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 18:56:46 -4235.137827  -2.75
iter:   2 18:57:43 -4235.122201  -3.81  -2.88
iter:   3 18:58:40 -4235.111236c -4.34  -2.95
iter:   4 18:59:37 -4235.093160c -4.13  -3.00
iter:   5 19:00:34 -4235.091300c -4.47  -3.28
iter:   6 19:01:31 -4235.090906c -4.46  -3.46
iter:   7 19:02:28 -4235.091164c -5.41  -3.67
iter:   8 19:03:25 -4235.089859c -5.12  -3.76
iter:   9 19:04:23 -4235.089799c -5.55  -3.94
iter:  10 19:05:20 -4235.089896c -5.91  -4.15c
iter:  11 19:06:17 -4235.089751c -6.52  -4.25c
iter:  12 19:07:15 -4235.089711c -6.84  -4.32c
iter:  13 19:08:13 -4235.089677c -6.22  -4.35c
iter:  14 19:09:11 -4235.089671c -7.19  -4.55c
iter:  15 19:10:09 -4235.089675c -7.65c -4.71c

Converged after 15 iterations.

Dipole moment: (-9.291472, -26.784929, -0.017622) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +413.637470
Potential:     -456.825937
External:        +0.000000
XC:            -4190.696349
Entropy (-ST):   -0.598660
Local:           -0.905529
--------------------------
Free energy:   -4235.389005
Extrapolated:  -4235.089675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.67937    1.88126
  0   310     -0.53947    1.59275
  0   311     -0.45070    1.23364
  0   312     -0.38619    0.91570

  1   309     -0.81860    1.96911
  1   310     -0.68403    1.88636
  1   311     -0.54459    1.60909
  1   312     -0.36667    0.81989


Fermi level: -0.40309

No gap

Forces in eV/Ang:
  0 Cu    0.03943    0.01927    0.02687
  1 Cu   -0.03415   -0.01791   -0.00018
  2 Cu    0.01406   -0.01562    0.01465
  3 Cu   -0.00286   -0.02236    0.02094
  4 Cu    0.00950   -0.00590   -0.00758
  5 Cu   -0.00334    0.00207    0.00823
  6 Cu   -0.02182   -0.01980   -0.05173
  7 Cu   -0.01302    0.00176   -0.02158
  8 Cu   -0.02724    0.00328   -0.00604
  9 Cu    0.01467    0.01252    0.00942
 10 Cu   -0.00620    0.00234   -0.01187
 11 Cu   -0.02447   -0.04166    0.00150
 12 Cu    0.04607   -0.04851    0.03488
 13 Cu    0.00890   -0.00946   -0.00477
 14 Cu    0.00081    0.00270    0.01731
 15 Cu   -0.00334   -0.00582    0.00996
 16 Cu   -0.02081    0.00892   -0.02610
 17 Cu   -0.02306   -0.02078   -0.02039
 18 Cu    0.01948    0.01782    0.02636
 19 Cu    0.02176    0.01289    0.05294
 20 Cu   -0.01708    0.02053    0.02096
 21 Cu    0.00870    0.00500    0.02773
 22 Cu   -0.00381   -0.01208    0.00985
 23 Cu   -0.00848    0.00587    0.00174
 24 Cu   -0.00800   -0.00027   -0.00620
 25 Cu   -0.00512    0.00092    0.01327
 26 Cu    0.00256   -0.00924   -0.00501
 27 Cu    0.01538   -0.00069   -0.02389
 28 Cu   -0.00468    0.04550   -0.01935
 29 Cu   -0.01052    0.01882   -0.02477
 30 Cu    0.05921   -0.03441    0.04176
 31 Cu    0.01359    0.01394    0.03380
 32 Cu   -0.01082    0.00947    0.02653
 33 Cu   -0.01874    0.01427    0.05978
 34 Cu   -0.00033    0.00008    0.01598
 35 Cu   -0.01613    0.00800    0.00692
 36 Cu    0.00045    0.00369   -0.01556
 37 Cu   -0.00399   -0.01157   -0.02073
 38 Cu   -0.01744   -0.02014   -0.04407
 39 Cu   -0.01632    0.01889   -0.05799
 40 Cu    0.00773   -0.02206   -0.01975
 41 Cu    0.01707    0.01940   -0.09457
 42 Cu    0.01491    0.01418    0.02859
 43 Cu   -0.02317    0.03031   -0.00041
 44 Cu    0.01181    0.00630    0.01319
 45 Cu   -0.01129    0.00095    0.01007
 46 Cu    0.00751   -0.00385    0.00557
 47 Cu   -0.00260   -0.00957    0.00445
 48 Cu    0.00711   -0.01050   -0.00893
 49 Cu   -0.00198   -0.00791    0.01346
 50 Cu    0.02730    0.00726   -0.00205
 51 Cu   -0.02799   -0.00112    0.02658
 52 Cu    0.00682    0.00463    0.00376
 53 Cu    0.02728    0.00578   -0.03656
 54 Cl    0.00040    0.09257   -0.08427
 55 Cl   -0.02215   -0.01717   -0.02618
 56 Cl   -0.03501    0.02453    0.08048
 57 Cl    0.04134   -0.08318   -0.03212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.839375    1.810271   10.021329    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.527963    0.519009   11.784861    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.223923    0.536200   11.805015    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882064    1.828323   13.665883    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.591545    0.532647   15.560059    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190070    0.534986   15.557517    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893036    1.854271   17.448431    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.636828    0.516116   19.297659    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.228459    0.513852   19.206977    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.542866    3.154170   11.817196    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581020    3.145960   15.539271    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.587746    3.205630   19.273922    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.111142    1.821504    9.960038    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.805341    0.531689   11.793984    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110289    1.825734   13.692247    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815777    0.516875   15.553172    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.123368    1.847156   17.401744    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810869    0.509120   19.279425    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.417895    1.810205    9.943241    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.477493    4.496458    9.961805    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.173611    3.159674   11.786787    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.789179    3.149348   11.843241    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493532    1.846963   13.692158    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.488478    4.466460   13.698304    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184558    3.140744   15.552996    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807245    3.152049   15.540902    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.531479    1.861943   17.421611    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.503202    4.445366   17.416679    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.161079    3.068394   19.292380    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805549    3.172802   19.316036    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.880921    4.391993    9.932903    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.936296    7.081044    9.918638    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575617    5.748433   11.828741    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196240    5.749232   11.778634    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883774    4.452844   13.690821    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891778    7.057752   13.685595    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575543    5.764043   15.565049    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192436    5.762894   15.570294    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.891644    4.450865   17.447711    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.921444    7.073941   17.465119    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.548179    5.779952   19.215488    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.152718    5.777615   19.327327    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.103684    4.466695    9.946140    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115412    7.075824    9.982905    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.822769    5.744397   11.813950    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109711    4.460082   13.704167    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120048    7.081299   13.686274    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806342    5.789360   15.552016    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.099911    4.447966   17.421530    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.135193    7.089944   17.419762    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.831201    5.803726   19.239983    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.544993    7.089506   10.015364    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498017    7.078461   13.664414    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482496    7.058413   17.453434    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.129399    4.339283   21.058650    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.724019    3.071155    8.238297    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.882144    5.769481    8.197956    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.622457    1.880187   20.998216    ( 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 19:11:35 -4236.194814  -2.19
iter:   2 19:12:32 -4235.294795  -2.71  -2.21
iter:   3 19:13:28 -4235.238132  -3.36  -2.60
iter:   4 19:14:25 -4235.127933c -4.11  -2.66
iter:   5 19:15:21 -4235.114480c -3.87  -2.96
iter:   6 19:16:17 -4235.112427c -4.95  -3.38
iter:   7 19:17:13 -4235.112355c -4.76  -3.47
iter:   8 19:18:08 -4235.112361c -5.69  -3.60
iter:   9 19:19:04 -4235.111829c -5.48  -3.74
iter:  10 19:20:00 -4235.111633c -5.66  -3.90
iter:  11 19:20:57 -4235.111511c -6.53  -3.96
iter:  12 19:21:53 -4235.111449c -6.65  -4.07c
iter:  13 19:22:49 -4235.111423c -6.40  -4.17c
iter:  14 19:23:45 -4235.111400c -7.33  -4.43c
iter:  15 19:24:41 -4235.111393c -7.05  -4.55c
iter:  16 19:25:37 -4235.111401c -7.43c -4.66c

Converged after 16 iterations.

Dipole moment: (-9.167776, -26.932358, -0.014859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +416.745892
Potential:     -459.207541
External:        +0.000000
XC:            -4191.468804
Entropy (-ST):   -0.598875
Local:           -0.881512
--------------------------
Free energy:   -4235.410839
Extrapolated:  -4235.111401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.65211    1.88007
  0   310     -0.50841    1.57677
  0   311     -0.42314    1.22720
  0   312     -0.36895    0.96032

  1   309     -0.78663    1.96731
  1   310     -0.65545    1.88378
  1   311     -0.50826    1.57625
  1   312     -0.33458    0.79153


Fermi level: -0.37689

No gap

Forces in eV/Ang:
  0 Cu    0.01810    0.00931    0.02327
  1 Cu   -0.00494   -0.03919    0.00944
  2 Cu   -0.02033    0.01211    0.00467
  3 Cu   -0.03447   -0.00488   -0.00161
  4 Cu   -0.01676   -0.00934    0.01325
  5 Cu    0.00998    0.01012    0.00895
  6 Cu   -0.03783   -0.00610   -0.04677
  7 Cu    0.03486    0.00721   -0.03727
  8 Cu   -0.01236   -0.00443   -0.00751
  9 Cu   -0.01155    0.00934   -0.01491
 10 Cu    0.00761    0.01830    0.02119
 11 Cu   -0.00831    0.00380   -0.03728
 12 Cu    0.03562    0.00399    0.03076
 13 Cu    0.02301   -0.03232    0.00960
 14 Cu    0.03078    0.00261   -0.01116
 15 Cu    0.00925   -0.00403    0.00332
 16 Cu   -0.02599   -0.00190   -0.01541
 17 Cu   -0.05229   -0.02218   -0.04788
 18 Cu    0.00583    0.00228    0.01845
 19 Cu    0.00357    0.00900    0.01571
 20 Cu   -0.00690    0.02818    0.03245
 21 Cu    0.04346   -0.00172    0.01115
 22 Cu   -0.00163   -0.00735   -0.02240
 23 Cu   -0.00335    0.00394   -0.03216
 24 Cu   -0.00860    0.00697   -0.01363
 25 Cu    0.00486   -0.00391    0.01611
 26 Cu    0.00934   -0.02876    0.03499
 27 Cu    0.02628   -0.00360   -0.01682
 28 Cu   -0.00321    0.00246   -0.05312
 29 Cu   -0.01535    0.02032   -0.07564
 30 Cu    0.06002   -0.06661    0.09526
 31 Cu    0.05928    0.08054    0.10905
 32 Cu    0.00453    0.01832    0.03811
 33 Cu   -0.02213    0.00189    0.05420
 34 Cu   -0.00148   -0.00976   -0.00697
 35 Cu    0.00581    0.00743   -0.01871
 36 Cu    0.02758   -0.00747   -0.01693
 37 Cu   -0.02411   -0.01205   -0.03476
 38 Cu   -0.03684   -0.03983   -0.01975
 39 Cu   -0.04061    0.02382   -0.04096
 40 Cu    0.00198   -0.00868   -0.02726
 41 Cu    0.00353    0.00782   -0.04732
 42 Cu   -0.00081   -0.02693    0.06208
 43 Cu   -0.04026    0.02450    0.04007
 44 Cu    0.00490    0.01840    0.00456
 45 Cu    0.01354   -0.00063    0.00379
 46 Cu    0.00623   -0.01605   -0.00867
 47 Cu    0.00254   -0.00873    0.03172
 48 Cu   -0.01282   -0.01866    0.00807
 49 Cu    0.00684   -0.00294    0.01152
 50 Cu    0.02911   -0.00563    0.00352
 51 Cu   -0.01909   -0.00213    0.02064
 52 Cu   -0.01179    0.01196    0.00836
 53 Cu    0.00425    0.05041   -0.03017
 54 Cl    0.04168    0.07877    0.02360
 55 Cl    0.02071   -0.01647   -0.00966
 56 Cl   -0.07412    0.00572   -0.10968
 57 Cl   -0.00689   -0.06400    0.06322

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.847351    1.811011   10.032741    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.522976    0.517978   11.790172    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.227445    0.536152   11.807487    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881627    1.823123   13.669026    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.593044    0.529548   15.557272    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191640    0.533190   15.560285    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.886428    1.851702   17.440529    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.635403    0.514287   19.292849    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.222278    0.519599   19.201330    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.542421    3.155071   11.825851    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578492    3.146034   15.534958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.587656    3.197529   19.271183    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.119761    1.816461    9.964585    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806908    0.529693   11.793999    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108868    1.825703   13.696908    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.813915    0.516230   15.554909    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120101    1.847699   17.393628    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.805185    0.502852   19.272850    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.421077    1.820533    9.948415    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.484071    4.500209    9.978595    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.172202    3.163648   11.795535    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.793263    3.149223   11.850204    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493066    1.845505   13.693312    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486095    4.466808   13.697954    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182328    3.138752   15.550219    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803993    3.152599   15.543391    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.531433    1.860700   17.420176    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.506843    4.444840   17.410060    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.154792    3.077202   19.280089    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.803324    3.175574   19.310068    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.897340    4.382312    9.942082    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.942200    7.081266    9.926439    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573923    5.748180   11.834952    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190673    5.752736   11.791004    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881701    4.452457   13.695052    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888874    7.059970   13.686781    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574009    5.765606   15.559896    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191801    5.760694   15.563871    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886541    4.445835   17.434385    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.918319    7.077623   17.449614    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554520    5.773074   19.206996    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.152251    5.780855   19.300789    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.109091    4.465596    9.950558    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.108889    7.084398    9.983082    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.826227    5.746721   11.818676    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105809    4.461092   13.707662    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120917    7.081955   13.686251    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805926    5.789104   15.552955    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.099478    4.445311   17.418029    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.136370    7.087556   17.422944    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.838946    5.805795   19.241926    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.538543    7.090232   10.025648    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498999    7.078949   13.663977    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487960    7.059418   17.446087    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.165361    4.364136   21.032477    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.764695    3.070089    8.251832    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.836024    5.770414    8.219044    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.658278    1.862137   20.980227    ( 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 19:27:04 -4235.554221  -2.51
iter:   2 19:27:59 -4235.142468  -3.17  -2.40
iter:   3 19:28:54 -4235.132775  -4.02  -2.94
iter:   4 19:29:50 -4235.135371c -4.42  -3.12
iter:   5 19:30:45 -4235.127782c -4.37  -3.17
iter:   6 19:31:40 -4235.125645c -5.19  -3.56
iter:   7 19:32:35 -4235.126021c -4.94  -3.60
iter:   8 19:33:30 -4235.126119c -6.01  -3.77
iter:   9 19:34:24 -4235.125439c -5.27  -3.87
iter:  10 19:35:18 -4235.125599c -6.13  -4.01c
iter:  11 19:36:13 -4235.125364c -5.96  -4.03c
iter:  12 19:37:08 -4235.125351c -7.20  -4.25c
iter:  13 19:38:02 -4235.125323c -6.84  -4.32c
iter:  14 19:38:57 -4235.125305c -7.12  -4.56c
iter:  15 19:39:51 -4235.125306c -7.57c -4.73c

Converged after 15 iterations.

Dipole moment: (-9.506764, -26.913485, -0.006311) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +418.837364
Potential:     -460.825842
External:        +0.000000
XC:            -4191.963994
Entropy (-ST):   -0.597839
Local:           -0.873915
--------------------------
Free energy:   -4235.424226
Extrapolated:  -4235.125306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64060    1.88052
  0   310     -0.49372    1.56737
  0   311     -0.41298    1.23547
  0   312     -0.36094    0.97974

  1   309     -0.76840    1.96521
  1   310     -0.63865    1.87831
  1   311     -0.49784    1.58119
  1   312     -0.31704    0.76476


Fermi level: -0.36499

No gap

Forces in eV/Ang:
  0 Cu    0.00337   -0.00613    0.01235
  1 Cu    0.02789   -0.01574    0.01483
  2 Cu   -0.02670    0.01596    0.00590
  3 Cu   -0.03093    0.01134   -0.01549
  4 Cu   -0.02472    0.00054    0.00977
  5 Cu    0.01463    0.01225   -0.00961
  6 Cu   -0.02225    0.00070   -0.03351
  7 Cu    0.03233    0.00606   -0.05842
  8 Cu   -0.00838   -0.00504   -0.00327
  9 Cu   -0.00621   -0.00073   -0.02508
 10 Cu    0.00570    0.01296    0.02446
 11 Cu   -0.01358    0.01833   -0.05572
 12 Cu    0.02928    0.01557    0.02742
 13 Cu    0.00736   -0.01821    0.01775
 14 Cu    0.02616   -0.00077   -0.01751
 15 Cu    0.00466    0.00055   -0.01398
 16 Cu   -0.02040   -0.00373    0.00608
 17 Cu   -0.04304   -0.01858   -0.03841
 18 Cu    0.00642    0.00015    0.02473
 19 Cu   -0.00697    0.00936    0.00480
 20 Cu    0.01997    0.00213    0.03963
 21 Cu    0.03540   -0.00304   -0.00630
 22 Cu    0.00294   -0.00263   -0.02198
 23 Cu    0.00982   -0.00080   -0.02421
 24 Cu    0.00108    0.00123   -0.00796
 25 Cu    0.00465   -0.00948   -0.01197
 26 Cu   -0.00804   -0.02191    0.02934
 27 Cu    0.00372    0.00338   -0.01789
 28 Cu    0.00792   -0.00267   -0.04481
 29 Cu   -0.01427    0.01076   -0.08304
 30 Cu    0.01604   -0.00994    0.07503
 31 Cu    0.02506    0.03992    0.08426
 32 Cu    0.00997    0.01522    0.01601
 33 Cu   -0.00293   -0.00875    0.03047
 34 Cu   -0.00437   -0.01261   -0.01811
 35 Cu    0.01346    0.00479   -0.01104
 36 Cu    0.01945   -0.01340   -0.00404
 37 Cu   -0.01713   -0.00653   -0.01390
 38 Cu   -0.02184   -0.02186   -0.00101
 39 Cu   -0.02078    0.00529   -0.00694
 40 Cu    0.00306   -0.01029   -0.02446
 41 Cu    0.00343    0.00298   -0.02866
 42 Cu    0.01018   -0.01407    0.06385
 43 Cu   -0.02160    0.00527    0.03004
 44 Cu   -0.00787    0.01846    0.00176
 45 Cu    0.01823   -0.00193    0.00032
 46 Cu   -0.00240   -0.01176    0.00105
 47 Cu    0.00740   -0.00209    0.01752
 48 Cu   -0.00789   -0.00896    0.01180
 49 Cu   -0.00480   -0.00570   -0.00268
 50 Cu    0.01069    0.00053   -0.00041
 51 Cu   -0.00749   -0.00417    0.01265
 52 Cu   -0.01049    0.00693    0.01661
 53 Cu   -0.01818    0.04112   -0.01884
 54 Cl    0.02775    0.06343    0.03688
 55 Cl   -0.01475   -0.02588   -0.03264
 56 Cl   -0.03607    0.01245   -0.06074
 57 Cl    0.01804   -0.06539    0.09446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.857041    1.810668   10.047921    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.523295    0.514484   11.801332    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.227633    0.539007   11.813926    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877823    1.819609   13.671625    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.590933    0.526875   15.554334    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194540    0.532321   15.560376    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.877129    1.849163   17.428308    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.633705    0.513908   19.282529    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.213784    0.523938   19.194951    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.544292    3.156603   11.833056    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575846    3.146905   15.532875    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.583248    3.189903   19.266193    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.133371    1.817436    9.977710    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808542    0.526248   11.798497    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110531    1.826129   13.699484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811816    0.516177   15.554380    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114168    1.846761   17.385694    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.792850    0.496088   19.257392    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.429565    1.828307    9.957521    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.493350    4.505622    9.995218    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.175413    3.167152   11.811006    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.801737    3.147943   11.857868    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493374    1.843038   13.693320    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485483    4.465720   13.696207    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180449    3.136496   15.546114    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801232    3.151493   15.543619    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.527403    1.856504   17.420986    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.509698    4.445680   17.398760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.152793    3.086009   19.262326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.800193    3.176195   19.287705    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.913914    4.374432    9.958552    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.947535    7.087239    9.943262    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573945    5.751244   11.844147    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.185289    5.754152   11.808311    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878766    4.450468   13.698442    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886902    7.063428   13.688855    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574349    5.765266   15.554420    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189137    5.757386   15.555665    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.878805    4.437381   17.420332    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.912198    7.080640   17.430552    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.561790    5.765219   19.194109    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.154432    5.785718   19.266998    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.116887    4.461990    9.969775    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.097953    7.090876    9.991104    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.826996    5.750730   11.826281    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.104151    4.461273   13.711168    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120779    7.080878   13.687529    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806599    5.786886   15.555131    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.100383    4.441422   17.414698    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.135492    7.083360   17.422423    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.848341    5.806057   19.240250    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.530323    7.090742   10.040013    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499340    7.079724   13.668276    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.490807    7.065539   17.434222    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.154085    4.407233   21.015048    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.745760    3.067222    8.255191    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.834448    5.775731    8.230947    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.633118    1.830282   20.977904    ( 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 19:41:17 -4236.406928  -2.18
iter:   2 19:42:12 -4235.186899  -2.71  -2.16
iter:   3 19:43:06 -4235.156640  -3.53  -2.73
iter:   4 19:44:00 -4235.148796c -4.51  -2.96
iter:   5 19:44:55 -4235.140261c -3.95  -3.02
iter:   6 19:45:50 -4235.137898c -4.80  -3.34
iter:   7 19:46:46 -4235.137130c -4.86  -3.41
iter:   8 19:47:40 -4235.136887c -5.99  -3.62
iter:   9 19:48:35 -4235.136775c -5.16  -3.73
iter:  10 19:49:30 -4235.136907c -6.00  -3.87
iter:  11 19:50:25 -4235.136654c -6.02  -3.90
iter:  12 19:51:19 -4235.136569c -6.31  -3.98
iter:  13 19:52:14 -4235.136515c -6.63  -4.12c
iter:  14 19:53:11 -4235.136517c -6.88  -4.33c
iter:  15 19:54:06 -4235.136491c -7.15  -4.47c
iter:  16 19:55:01 -4235.136487c -7.77c -4.64c

Converged after 16 iterations.

Dipole moment: (-9.351351, -26.826371, -0.000488) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +420.852297
Potential:     -462.393435
External:        +0.000000
XC:            -4192.438975
Entropy (-ST):   -0.597275
Local:           -0.857736
--------------------------
Free energy:   -4235.435124
Extrapolated:  -4235.136487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64908    1.87721
  0   310     -0.50030    1.55085
  0   311     -0.42363    1.23195
  0   312     -0.37656    1.00091

  1   309     -0.77580    1.96382
  1   310     -0.65226    1.88082
  1   311     -0.50542    1.56842
  1   312     -0.32375    0.74279


Fermi level: -0.37638

No gap

Forces in eV/Ang:
  0 Cu   -0.00658   -0.01234    0.00227
  1 Cu    0.04182    0.01300    0.01977
  2 Cu   -0.01632    0.01504    0.00951
  3 Cu   -0.01270    0.02420   -0.00954
  4 Cu   -0.02147    0.01419   -0.00172
  5 Cu    0.00738    0.01323   -0.02664
  6 Cu    0.00369    0.00930   -0.01204
  7 Cu    0.00456    0.00292   -0.05214
  8 Cu   -0.00429   -0.00469   -0.00474
  9 Cu    0.01362   -0.01062   -0.00970
 10 Cu   -0.00342   -0.00135    0.01285
 11 Cu   -0.01727    0.02403   -0.04897
 12 Cu    0.00042    0.03143    0.00196
 13 Cu   -0.00416    0.00624    0.02187
 14 Cu    0.01008   -0.00078   -0.01331
 15 Cu   -0.00599    0.00419   -0.02701
 16 Cu   -0.01156   -0.00771    0.01236
 17 Cu   -0.00295    0.00486    0.00306
 18 Cu    0.00432   -0.00209    0.02419
 19 Cu   -0.00922   -0.00006   -0.01037
 20 Cu    0.03865   -0.02345    0.02053
 21 Cu    0.01232   -0.00132   -0.01010
 22 Cu    0.01003    0.00391   -0.01130
 23 Cu    0.02472   -0.00076    0.00057
 24 Cu    0.01162   -0.00619   -0.00545
 25 Cu    0.00276   -0.01507   -0.03020
 26 Cu   -0.02219   -0.00555   -0.01369
 27 Cu   -0.01956    0.01087   -0.02222
 28 Cu    0.01491   -0.00628   -0.01925
 29 Cu   -0.00375   -0.01772   -0.02473
 30 Cu   -0.03469    0.04503    0.03797
 31 Cu   -0.02631   -0.00975    0.03838
 32 Cu    0.00777    0.00631    0.00069
 33 Cu    0.02347   -0.01780   -0.00250
 34 Cu   -0.00477   -0.00901   -0.01700
 35 Cu    0.01178   -0.00558    0.00378
 36 Cu    0.00146   -0.01124    0.00453
 37 Cu   -0.00165   -0.00096    0.00690
 38 Cu    0.00600    0.00546    0.01110
 39 Cu    0.00436   -0.01702    0.02632
 40 Cu    0.00003   -0.00727   -0.01565
 41 Cu    0.00262   -0.00170    0.00551
 42 Cu    0.01709    0.00374    0.01673
 43 Cu    0.01199   -0.02476    0.01033
 44 Cu   -0.01391    0.01037    0.01103
 45 Cu    0.01774   -0.00236   -0.00470
 46 Cu   -0.00951   -0.00644    0.00947
 47 Cu    0.00692    0.00393   -0.00599
 48 Cu   -0.00743    0.00494   -0.00420
 49 Cu   -0.01996   -0.00878   -0.02869
 50 Cu   -0.01919    0.00117   -0.00369
 51 Cu    0.00857   -0.00380    0.00448
 52 Cu   -0.00148   -0.00212    0.02611
 53 Cu   -0.02850    0.01489   -0.00515
 54 Cl    0.05243    0.03226    0.02941
 55 Cl    0.00994   -0.02574    0.01105
 56 Cl   -0.03782    0.01399   -0.00584
 57 Cl   -0.01307   -0.04282    0.04793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.861962    1.809950   10.053555    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.527374    0.515616   11.806780    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.226538    0.540240   11.816530    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874479    1.820642   13.670443    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.587806    0.527857   15.552945    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196806    0.533546   15.556914    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.873714    1.848226   17.419437    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.634642    0.516517   19.268937    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.208622    0.526599   19.192864    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.545061    3.155237   11.834239    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574108    3.147198   15.533080    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.579992    3.186700   19.254072    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.139645    1.817628    9.980371    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808173    0.525928   11.803165    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112179    1.825504   13.698920    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810422    0.515987   15.551918    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108574    1.846624   17.382784    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.787289    0.491217   19.253751    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.432851    1.834914    9.965212    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.494568    4.508701   10.003568    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.181536    3.165111   11.821441    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807537    3.148338   11.859783    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494453    1.842521   13.692544    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.487471    4.465485   13.695914    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180265    3.134815   15.544169    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800455    3.149694   15.539618    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.524679    1.853954   17.420334    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.510210    4.446309   17.391277    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.150277    3.090789   19.251584    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.797135    3.176023   19.279449    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.920510    4.376120    9.974851    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.948464    7.085468    9.958087    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.573506    5.753335   11.848860    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.186173    5.753225   11.817408    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876612    4.448786   13.697680    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887585    7.064031   13.690083    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574225    5.763303   15.553086    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187697    5.755914   15.553561    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.876654    4.434698   17.414356    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.909068    7.080062   17.424409    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565385    5.758902   19.187327    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.155714    5.787561   19.251835    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.122592    4.461428    9.976152    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.094939    7.093329    9.991823    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.827304    5.754398   11.829852    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105274    4.461112   13.711604    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120288    7.080116   13.689889    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808047    5.787163   15.554819    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.097920    4.441170   17.412303    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.132965    7.081499   17.421527    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.850479    5.808463   19.240640    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.526925    7.090741   10.045687    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498865    7.080191   13.671868    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.490522    7.069508   17.426652    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.186064    4.428272   21.002018    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.772762    3.061225    8.262763    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.797834    5.778877    8.246293    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.657130    1.810838   20.970965    ( 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 19:56:26 -4235.476249  -2.68
iter:   2 19:57:20 -4235.157166  -3.27  -2.45
iter:   3 19:58:15 -4235.148982  -4.11  -3.01
iter:   4 19:59:09 -4235.147256c -4.96  -3.21
iter:   5 20:00:03 -4235.144902c -4.28  -3.27
iter:   6 20:00:58 -4235.143326c -5.28  -3.63
iter:   7 20:01:53 -4235.143053c -5.29  -3.65
iter:   8 20:02:49 -4235.143019c -6.34  -3.84
iter:   9 20:03:45 -4235.143047c -5.54  -3.94
iter:  10 20:04:40 -4235.143024c -6.33  -4.10c
iter:  11 20:05:34 -4235.142972c -6.42  -4.13c
iter:  12 20:06:30 -4235.142902c -6.20  -4.22c
iter:  13 20:07:25 -4235.142898c -6.91  -4.58c
iter:  14 20:08:22 -4235.142890c -7.47c -4.67c

Converged after 14 iterations.

Dipole moment: (-9.610020, -26.747686, -0.003598) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +422.423309
Potential:     -463.616579
External:        +0.000000
XC:            -4192.805109
Entropy (-ST):   -0.596496
Local:           -0.846263
--------------------------
Free energy:   -4235.441138
Extrapolated:  -4235.142890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64787    1.87742
  0   310     -0.49606    1.54088
  0   311     -0.42324    1.23674
  0   312     -0.37804    1.01531

  1   309     -0.76961    1.96208
  1   310     -0.64916    1.87890
  1   311     -0.50734    1.57956
  1   312     -0.31830    0.72398


Fermi level: -0.37498

No gap

Forces in eV/Ang:
  0 Cu   -0.00645    0.00132   -0.01041
  1 Cu    0.02310    0.01414    0.01021
  2 Cu    0.00130   -0.00341    0.01065
  3 Cu    0.00855    0.01807    0.00993
  4 Cu   -0.01280    0.01190   -0.00449
  5 Cu   -0.00676    0.00887   -0.02634
  6 Cu    0.01687    0.01115   -0.00105
  7 Cu   -0.01873    0.00367   -0.02319
  8 Cu    0.00381   -0.00207   -0.00670
  9 Cu    0.02429   -0.00443   -0.00285
 10 Cu   -0.00401   -0.00462    0.00200
 11 Cu   -0.01722    0.01447   -0.01963
 12 Cu   -0.00786    0.01521   -0.00202
 13 Cu   -0.00239    0.01257    0.01086
 14 Cu   -0.00223    0.00327   -0.00423
 15 Cu   -0.00801   -0.00078   -0.02051
 16 Cu   -0.00829   -0.00997    0.01135
 17 Cu    0.00961    0.00985    0.02074
 18 Cu    0.00837   -0.00826    0.01447
 19 Cu   -0.00216   -0.00923   -0.01836
 20 Cu    0.02817   -0.02063   -0.00353
 21 Cu    0.00222    0.00726   -0.01328
 22 Cu    0.00939    0.00457   -0.00522
 23 Cu    0.02426    0.00110    0.01820
 24 Cu    0.01086   -0.00133   -0.01130
 25 Cu    0.00197   -0.01022   -0.02227
 26 Cu   -0.02070    0.00323   -0.02846
 27 Cu   -0.02295    0.00977   -0.01224
 28 Cu    0.01947    0.00152    0.00553
 29 Cu    0.00028   -0.02316   -0.00396
 30 Cu   -0.04691    0.04879    0.01123
 31 Cu   -0.04059   -0.02018    0.01144
 32 Cu    0.00369   -0.00066   -0.00214
 33 Cu    0.02570   -0.00936   -0.01150
 34 Cu    0.00748   -0.00412   -0.00431
 35 Cu    0.00607   -0.01024    0.00948
 36 Cu   -0.00338   -0.00267    0.00379
 37 Cu    0.00572    0.00214    0.00792
 38 Cu    0.02095    0.02078    0.00802
 39 Cu    0.00622   -0.01555    0.02931
 40 Cu   -0.00757    0.00287   -0.00261
 41 Cu    0.00219   -0.00844    0.02532
 42 Cu    0.00512    0.01264    0.00263
 43 Cu    0.01957   -0.02176    0.00794
 44 Cu   -0.00753    0.00134    0.00884
 45 Cu    0.01250   -0.00317   -0.00543
 46 Cu   -0.00887   -0.00191    0.00548
 47 Cu    0.00006    0.00234   -0.01379
 48 Cu   -0.01060    0.00851   -0.01299
 49 Cu   -0.01824   -0.00501   -0.02552
 50 Cu   -0.03009   -0.00263   -0.00430
 51 Cu    0.01233   -0.00637   -0.00594
 52 Cu    0.00454   -0.00139    0.02725
 53 Cu   -0.01865   -0.00717   -0.00191
 54 Cl    0.03590    0.01731    0.00380
 55 Cl   -0.01232   -0.02323    0.00849
 56 Cl   -0.01286    0.02144    0.00562
 57 Cl    0.00547   -0.03834    0.02183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.862263    1.810010   10.051214    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.532294    0.517009   11.807941    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.225142    0.539454   11.818520    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.873339    1.824667   13.669551    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584158    0.530955   15.552809    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196240    0.536062   15.551147    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.875159    1.849319   17.416441    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.633988    0.519724   19.261301    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.208238    0.526301   19.193253    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548302    3.154416   11.830694    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573750    3.147057   15.534799    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.576209    3.188184   19.247625    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.139804    1.820401    9.979824    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807845    0.527148   11.807010    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113855    1.825443   13.696109    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809894    0.515591   15.548619    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.105050    1.845680   17.384969    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.786176    0.490864   19.256148    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.434586    1.834411    9.970148    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.492860    4.507886   10.001066    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187712    3.161117   11.823653    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810469    3.149983   11.857780    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496025    1.843167   13.691286    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491224    4.465605   13.698106    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181190    3.134758   15.542736    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801898    3.147638   15.534695    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.521872    1.852965   17.417565    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.508276    4.447473   17.387469    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.152531    3.090796   19.249399    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.795414    3.173320   19.276576    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.915696    4.384019    9.982476    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.944222    7.083647    9.965642    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574261    5.755142   11.849792    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190683    5.750781   11.817924    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877232    4.447774   13.695638    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889663    7.062222   13.691362    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574827    5.761043   15.554729    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187116    5.755966   15.555362    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.878969    4.436203   17.416237    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.907823    7.077743   17.428394    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564062    5.758093   19.186294    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.157067    5.786754   19.253409    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123634    4.462773    9.978563    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.096640    7.090692    9.992994    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.826305    5.756010   11.831444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109014    4.460321   13.709690    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119478    7.079018   13.691901    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809076    5.787533   15.553116    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.094914    4.442446   17.410908    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.129375    7.081356   17.417955    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.846249    5.809284   19.239453    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.528224    7.089471   10.044496    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498124    7.080410   13.676733    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487485    7.071565   17.423479    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.205088    4.434438   21.001977    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.782261    3.054077    8.264921    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.781369    5.783570    8.246972    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.667351    1.800008   20.974872    ( 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 20:09:49 -4235.193376  -3.35
iter:   2 20:10:45 -4235.163209  -4.01  -2.91
iter:   3 20:11:41 -4235.154781c -4.57  -3.16
iter:   4 20:12:37 -4235.149019c -5.39  -3.30
iter:   5 20:13:34 -4235.148462c -4.89  -3.56
iter:   6 20:14:30 -4235.148115c -5.76  -3.87
iter:   7 20:15:26 -4235.148229c -5.74  -4.01c
iter:   8 20:16:22 -4235.148161c -6.97  -4.19c
iter:   9 20:17:19 -4235.148083c -6.31  -4.30c
iter:  10 20:18:15 -4235.148102c -6.52  -4.43c
iter:  11 20:19:10 -4235.148081c -7.17  -4.52c
iter:  12 20:20:06 -4235.148078c -7.89c -4.64c

Converged after 12 iterations.

Dipole moment: (-9.795864, -26.724538, -0.008873) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +422.428303
Potential:     -463.595937
External:        +0.000000
XC:            -4192.834098
Entropy (-ST):   -0.596335
Local:           -0.848178
--------------------------
Free energy:   -4235.446246
Extrapolated:  -4235.148078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64961    1.87721
  0   310     -0.49681    1.53670
  0   311     -0.42544    1.23799
  0   312     -0.38081    1.01952

  1   309     -0.77058    1.96172
  1   310     -0.65174    1.87964
  1   311     -0.51240    1.58988
  1   312     -0.31919    0.71918


Fermi level: -0.37691

No gap

Forces in eV/Ang:
  0 Cu    0.00498    0.01189   -0.00558
  1 Cu   -0.00208    0.00330   -0.00009
  2 Cu    0.00807   -0.00899    0.00451
  3 Cu    0.01586    0.00190    0.01908
  4 Cu   -0.00339    0.00193   -0.00015
  5 Cu   -0.01323    0.00195   -0.00760
  6 Cu    0.01054    0.01029    0.00887
  7 Cu   -0.02086    0.00311    0.00564
  8 Cu    0.00028   -0.00095   -0.01338
  9 Cu    0.01862   -0.00080    0.01397
 10 Cu    0.00034   -0.00116   -0.00385
 11 Cu   -0.00162    0.00222   -0.00022
 12 Cu   -0.00176   -0.00559    0.00572
 13 Cu    0.00616    0.00942    0.00264
 14 Cu   -0.00356    0.00651    0.00159
 15 Cu   -0.00530   -0.00390   -0.00507
 16 Cu   -0.00392   -0.00650   -0.00574
 17 Cu    0.00464    0.00706    0.01920
 18 Cu    0.00699   -0.01365    0.00414
 19 Cu    0.00001   -0.01219   -0.00886
 20 Cu    0.00326    0.00237   -0.02196
 21 Cu   -0.00025    0.00997   -0.00236
 22 Cu    0.00549    0.00266   -0.00432
 23 Cu    0.01115    0.00134    0.01152
 24 Cu    0.00498    0.00611   -0.01253
 25 Cu    0.00050   -0.00306    0.00280
 26 Cu   -0.00744    0.00492   -0.02690
 27 Cu   -0.01195   -0.00006   -0.00201
 28 Cu    0.00739    0.00827    0.01647
 29 Cu    0.00243   -0.01511    0.00630
 30 Cu   -0.02246    0.01942   -0.00047
 31 Cu   -0.02256   -0.00666    0.00138
 32 Cu   -0.00063   -0.00525    0.01096
 33 Cu    0.01386    0.00182   -0.00768
 34 Cu    0.01642    0.00023    0.00474
 35 Cu   -0.00132   -0.00535    0.00136
 36 Cu   -0.00105    0.00513   -0.00643
 37 Cu    0.00436    0.00333   -0.00357
 38 Cu    0.01230    0.01368    0.00248
 39 Cu   -0.00032   -0.00328    0.00795
 40 Cu   -0.01283    0.00702    0.00034
 41 Cu   -0.00210   -0.00675    0.02640
 42 Cu   -0.00482    0.01275   -0.00477
 43 Cu    0.01375   -0.00845    0.00644
 44 Cu   -0.00169   -0.00713    0.00659
 45 Cu    0.00657   -0.00357   -0.00334
 46 Cu   -0.00072   -0.00053   -0.00544
 47 Cu   -0.00517   -0.00310   -0.00782
 48 Cu   -0.00574    0.00110   -0.01380
 49 Cu   -0.00528    0.00231   -0.00570
 50 Cu   -0.02196   -0.00783   -0.00104
 51 Cu    0.00045   -0.00218   -0.00368
 52 Cu    0.00355    0.00348    0.01086
 53 Cu   -0.00384   -0.01174    0.00165
 54 Cl    0.03083    0.01922   -0.01073
 55 Cl   -0.02157   -0.02650   -0.00067
 56 Cl   -0.01859    0.02888    0.00249
 57 Cl    0.01428   -0.04241    0.00146

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.864626    1.810881   10.050740    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.535293    0.517697   11.809489    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.225197    0.537727   11.822150    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874106    1.827745   13.671123    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580492    0.533719   15.552167    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193898    0.538434   15.545396    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.875865    1.851383   17.415250    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.630490    0.521933   19.256753    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.207063    0.526873   19.190428    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554380    3.154431   11.830491    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573266    3.146698   15.535107    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572587    3.188957   19.245138    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141481    1.822843    9.982196    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809128    0.528730   11.811044    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115114    1.826281   13.693957    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808659    0.514853   15.545357    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.101706    1.844122   17.385555    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.784013    0.490857   19.258440    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.437829    1.832594    9.976926    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.492919    4.505648   10.000591    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193073    3.159233   11.823379    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813796    3.152584   11.857849    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498055    1.843952   13.689798    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495116    4.465806   13.701504    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181862    3.135146   15.539566    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803125    3.145394   15.531223    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518167    1.852589   17.410680    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505783    4.448545   17.381750    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.155183    3.092826   19.247014    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.793683    3.169411   19.272002    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.910976    4.391983    9.986975    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.938546    7.082741    9.971050    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575596    5.756408   11.852583    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.194939    5.749103   11.818202    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879802    4.446985   13.695156    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890958    7.060212   13.693019    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575262    5.759655   15.554819    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186692    5.756186   15.555855    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880985    4.437434   17.417158    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.906370    7.076349   17.430464    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.561984    5.757880   19.183505    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.157861    5.785721   19.252235    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.124526    4.465862    9.982468    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.098379    7.088214    9.995955    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.825328    5.756628   11.835559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113102    4.459349   13.707953    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119157    7.077865   13.693013    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809393    5.787204   15.550806    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.092499    4.442438   17.408026    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125593    7.081280   17.413841    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840947    5.809252   19.237410    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.528437    7.087717   10.045295    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497529    7.080991   13.682410    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484628    7.073152   17.419938    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.230329    4.448296   20.997370    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.790885    3.042178    8.268372    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.758328    5.793648    8.247487    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.677650    1.779364   20.981113    ( 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 20:21:31 -4235.274950  -3.12
iter:   2 20:22:27 -4235.185078  -3.62  -2.70
iter:   3 20:23:23 -4235.167040c -4.19  -3.00
iter:   4 20:24:18 -4235.153245c -5.07  -3.14
iter:   5 20:25:13 -4235.152393c -4.76  -3.49
iter:   6 20:26:08 -4235.152016c -5.80  -3.83
iter:   7 20:27:03 -4235.152130c -5.46  -3.92
iter:   8 20:27:59 -4235.152073c -6.77  -4.12c
iter:   9 20:28:55 -4235.151938c -5.98  -4.23c
iter:  10 20:29:51 -4235.151953c -6.61  -4.38c
iter:  11 20:30:47 -4235.151934c -7.49c -4.44c

Converged after 11 iterations.

Dipole moment: (-9.997436, -26.711310, -0.012127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +422.644408
Potential:     -463.738361
External:        +0.000000
XC:            -4192.915796
Entropy (-ST):   -0.595914
Local:           -0.844227
--------------------------
Free energy:   -4235.449892
Extrapolated:  -4235.151934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64944    1.87637
  0   310     -0.49541    1.52968
  0   311     -0.42655    1.24063
  0   312     -0.38289    1.02712

  1   309     -0.76929    1.96102
  1   310     -0.65350    1.88098
  1   311     -0.51683    1.60235
  1   312     -0.31783    0.71034


Fermi level: -0.37747

No gap

Forces in eV/Ang:
  0 Cu    0.01036    0.01195   -0.00210
  1 Cu   -0.00873   -0.00429   -0.00459
  2 Cu    0.00343   -0.00987   -0.00788
  3 Cu    0.01243   -0.01063    0.00866
  4 Cu    0.00095   -0.00607    0.00750
  5 Cu   -0.00842   -0.00748    0.01253
  6 Cu   -0.00223    0.00432    0.00693
  7 Cu   -0.01087    0.00568    0.01905
  8 Cu   -0.00335    0.00133   -0.01349
  9 Cu    0.00343   -0.00214    0.01574
 10 Cu    0.00526    0.00438   -0.00012
 11 Cu    0.00822   -0.00528    0.00570
 12 Cu    0.00648   -0.01618    0.00517
 13 Cu    0.00732    0.00126    0.00016
 14 Cu    0.00100    0.00034    0.00800
 15 Cu   -0.00148   -0.00749    0.00577
 16 Cu    0.00071   -0.00069   -0.01204
 17 Cu   -0.00432    0.00692    0.01080
 18 Cu    0.00459   -0.01651   -0.01129
 19 Cu   -0.00350   -0.00836   -0.00928
 20 Cu   -0.01287    0.01439   -0.01758
 21 Cu   -0.00004    0.00669    0.00106
 22 Cu    0.00138    0.00066   -0.00236
 23 Cu   -0.00278    0.00305   -0.00348
 24 Cu   -0.00212    0.00988   -0.00173
 25 Cu    0.00409    0.00368    0.01524
 26 Cu    0.00821    0.00126   -0.00598
 27 Cu    0.00203   -0.00726    0.01002
 28 Cu   -0.00383    0.00743    0.02268
 29 Cu    0.00974   -0.01054    0.01132
 30 Cu    0.00276   -0.00165   -0.00569
 31 Cu    0.00346    0.00217   -0.00097
 32 Cu    0.00020   -0.00436    0.01723
 33 Cu   -0.00045    0.01327    0.00071
 34 Cu    0.01877    0.00730    0.00638
 35 Cu   -0.00221    0.00272   -0.00615
 36 Cu    0.00003    0.00812   -0.00720
 37 Cu   -0.00162    0.00828   -0.00866
 38 Cu   -0.00211    0.00797   -0.00592
 39 Cu   -0.00962    0.00585   -0.01147
 40 Cu   -0.01739    0.00403    0.00351
 41 Cu   -0.01295   -0.00306    0.02475
 42 Cu   -0.01265    0.00140   -0.01160
 43 Cu    0.00173    0.00498    0.00453
 44 Cu    0.00048   -0.00578   -0.00293
 45 Cu    0.00236   -0.00097    0.00764
 46 Cu    0.00581    0.00137   -0.00489
 47 Cu   -0.00077   -0.00296    0.00159
 48 Cu   -0.00051   -0.00093   -0.00730
 49 Cu    0.00561    0.00393    0.01086
 50 Cu   -0.00548   -0.01093   -0.00089
 51 Cu   -0.00808    0.00451   -0.00321
 52 Cu   -0.00355    0.00395   -0.01222
 53 Cu    0.00597   -0.00903    0.00323
 54 Cl    0.01162    0.00553   -0.01789
 55 Cl   -0.03005   -0.01980    0.00158
 56 Cl   -0.00039    0.02898    0.00588
 57 Cl    0.02246   -0.02069   -0.02861

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.865239    1.812348   10.050282    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.535654    0.517515   11.809867    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.225252    0.537170   11.821676    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875559    1.827352   13.672899    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579875    0.533291   15.552953    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192899    0.538103   15.545887    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.876384    1.852581   17.415846    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.628803    0.522162   19.257129    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.206862    0.526477   19.188510    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.555683    3.153892   11.832414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573790    3.147226   15.535474    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572789    3.189834   19.243787    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141913    1.822165    9.983155    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810000    0.529281   11.811579    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115423    1.826708   13.694674    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808141    0.514082   15.544853    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.101345    1.843390   17.384381    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.783763    0.492321   19.260135    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.438644    1.829768    9.975965    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.492381    4.504492    9.998337    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.192783    3.160237   11.821257    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813991    3.153364   11.857289    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498674    1.844127   13.688870    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496165    4.466158   13.701274    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182440    3.136332   15.538617    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803538    3.145212   15.532259    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518007    1.852686   17.409227    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504763    4.448230   17.382559    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.155987    3.092862   19.249321    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.795017    3.167076   19.272360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.908973    4.393545    9.987700    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.937300    7.082864    9.972412    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575706    5.755874   11.854846    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196084    5.750037   11.817985    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882184    4.447349   13.695505    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890960    7.060283   13.692407    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575444    5.760570   15.553673    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186686    5.757031   15.554634    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881386    4.439031   17.416998    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.905661    7.076267   17.430617    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.559606    5.758653   19.183635    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.156510    5.785724   19.256400    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123355    4.466143    9.981827    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.099385    7.087429    9.997478    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.824765    5.756006   11.835483    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113992    4.459001   13.708664    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119255    7.077713   13.692298    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809177    5.786743   15.550781    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.092107    4.442541   17.406708    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125532    7.081333   17.413694    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839138    5.807426   19.237294    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.528023    7.088118   10.044737    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497497    7.081525   13.682463    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484004    7.072077   17.420683    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.227475    4.449594   20.999395    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.780911    3.039672    8.267294    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.763276    5.797353    8.246377    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.668648    1.776108   20.981085    ( 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 20:32:14 -4235.158780  -4.18
iter:   2 20:33:11 -4235.158678  -4.74  -3.39
iter:   3 20:34:08 -4235.153434c -5.55  -3.38
iter:   4 20:35:05 -4235.153196c -6.02  -3.83
iter:   5 20:36:01 -4235.153151c -5.68  -3.96
iter:   6 20:36:57 -4235.153104c -6.25  -4.26c
iter:   7 20:37:54 -4235.153098c -7.01  -4.42c
iter:   8 20:38:51 -4235.153094c -7.73c -4.55c

Converged after 8 iterations.

Dipole moment: (-9.968767, -26.730307, -0.009735) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +422.802465
Potential:     -463.901927
External:        +0.000000
XC:            -4192.911756
Entropy (-ST):   -0.596014
Local:           -0.843869
--------------------------
Free energy:   -4235.451101
Extrapolated:  -4235.153094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64938    1.87577
  0   310     -0.49607    1.53044
  0   311     -0.42663    1.23886
  0   312     -0.38356    1.02821

  1   309     -0.76968    1.96100
  1   310     -0.65467    1.88179
  1   311     -0.51653    1.59995
  1   312     -0.31836    0.71071


Fermi level: -0.37792

No gap

Forces in eV/Ang:
  0 Cu    0.00369    0.00786   -0.00111
  1 Cu   -0.00273    0.00144   -0.00702
  2 Cu    0.00263   -0.00320   -0.00372
  3 Cu    0.00701   -0.00572   -0.00509
  4 Cu    0.00387   -0.00333    0.00476
  5 Cu   -0.00266   -0.00487    0.00725
  6 Cu   -0.00425   -0.00021    0.00368
  7 Cu    0.00128    0.00324    0.00865
  8 Cu   -0.00141    0.00418   -0.00734
  9 Cu   -0.00409    0.00340   -0.00186
 10 Cu    0.00601    0.00238   -0.00284
 11 Cu    0.01011   -0.00405    0.00157
 12 Cu    0.00784   -0.00545    0.00025
 13 Cu    0.00043    0.00163    0.00081
 14 Cu    0.00052    0.00091    0.00106
 15 Cu   -0.00288   -0.00265    0.00145
 16 Cu    0.00323    0.00169   -0.00364
 17 Cu   -0.00919   -0.00192    0.00057
 18 Cu    0.00303   -0.00954   -0.00335
 19 Cu   -0.00203   -0.00188   -0.00196
 20 Cu   -0.00328    0.00593   -0.00307
 21 Cu    0.00151    0.00235    0.00158
 22 Cu   -0.00091    0.00196   -0.00155
 23 Cu   -0.00085   -0.00090   -0.00639
 24 Cu   -0.00033    0.00347    0.00348
 25 Cu   -0.00063    0.00474    0.00126
 26 Cu    0.00512    0.00121    0.00652
 27 Cu    0.00181   -0.00350    0.00522
 28 Cu   -0.00473    0.00166    0.00963
 29 Cu    0.00374    0.00014    0.00192
 30 Cu    0.00298   -0.00364   -0.00432
 31 Cu    0.00907    0.00323   -0.00228
 32 Cu   -0.00217   -0.00517    0.00156
 33 Cu   -0.00186    0.00434   -0.00255
 34 Cu    0.00727    0.00251   -0.00069
 35 Cu   -0.00209    0.00443   -0.00462
 36 Cu   -0.00094    0.00236   -0.00093
 37 Cu    0.00157    0.00408    0.00142
 38 Cu   -0.00112    0.00430   -0.00030
 39 Cu   -0.00449    0.00202   -0.00620
 40 Cu   -0.01156    0.00009    0.00119
 41 Cu   -0.01556    0.00081    0.00520
 42 Cu   -0.00461   -0.00130   -0.00263
 43 Cu   -0.00330    0.00100    0.00129
 44 Cu    0.00295   -0.00496   -0.00631
 45 Cu   -0.00186   -0.00018    0.00059
 46 Cu   -0.00022    0.00243   -0.00342
 47 Cu   -0.00114    0.00066   -0.00023
 48 Cu    0.00096   -0.00113    0.00306
 49 Cu    0.00147    0.00286    0.00954
 50 Cu   -0.00050   -0.00648    0.00041
 51 Cu   -0.00140    0.00122   -0.00463
 52 Cu    0.00025    0.00040   -0.01176
 53 Cu    0.00084   -0.00397   -0.00061
 54 Cl    0.03641    0.01267   -0.00653
 55 Cl   -0.01283   -0.02060   -0.00457
 56 Cl   -0.02619    0.02314    0.00908
 57 Cl    0.00712   -0.02975   -0.00813

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.870145    1.816958   10.050709    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.537494    0.518053   11.811497    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.226244    0.534057   11.822318    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879970    1.826600   13.676407    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577039    0.533194   15.554502    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189528    0.537441   15.545041    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.875997    1.855607   17.415221    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.623215    0.523860   19.253824    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.204116    0.528173   19.180887    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.561073    3.153034   11.837291    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574962    3.148456   15.535371    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572464    3.190142   19.237526    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.146899    1.819939    9.986902    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812509    0.531326   11.815589    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116644    1.827629   13.696046    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805588    0.511328   15.542490    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.098351    1.841564   17.380502    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.779366    0.493703   19.264160    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.443485    1.823571    9.978540    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.491744    4.501555    9.996287    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195039    3.162242   11.818693    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817441    3.156962   11.857337    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500995    1.845055   13.686434    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499800    4.466987   13.701870    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.183254    3.139078   15.535419    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804795    3.144364   15.532414    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.516397    1.852623   17.403292    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502342    4.447403   17.380441    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.156847    3.095925   19.251628    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.797121    3.160056   19.269904    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.905741    4.399991    9.993727    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.933778    7.082119    9.980262    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576226    5.754907   11.862519    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199843    5.752561   11.819832    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889374    4.448327   13.696493    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891167    7.060377   13.691867    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575303    5.762058   15.550807    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186359    5.759590   15.551917    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882175    4.443103   17.414487    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.902029    7.076088   17.428368    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.552809    5.758168   19.180972    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151414    5.786397   19.259593    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.121861    4.468025    9.982639    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100775    7.086469   10.001928    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.824047    5.755124   11.837437    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117425    4.457952   13.710166    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119611    7.077412   13.691633    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809203    5.785942   15.549182    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.089917    4.442393   17.402229    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.123502    7.081462   17.413278    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.833758    5.803431   19.236003    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.525701    7.088498   10.045127    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496788    7.082952   13.683460    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482095    7.070294   17.418541    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.251636    4.466611   20.993763    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.774232    3.023871    8.269620    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.744847    5.814908    8.252162    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.665096    1.749675   20.978828    ( 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 20:40:18 -4235.233914  -3.15
iter:   2 20:41:14 -4235.162595  -3.87  -2.78
iter:   3 20:42:09 -4235.162255c -4.60  -3.24
iter:   4 20:43:04 -4235.157141c -5.33  -3.28
iter:   5 20:44:00 -4235.156257c -4.86  -3.48
iter:   6 20:44:56 -4235.155983c -5.83  -3.85
iter:   7 20:45:52 -4235.156040c -5.67  -3.90
iter:   8 20:46:47 -4235.156041c -6.68  -4.09c
iter:   9 20:47:43 -4235.155943c -6.00  -4.21c
iter:  10 20:48:38 -4235.155935c -6.90  -4.40c
iter:  11 20:49:35 -4235.155924c -7.70c -4.43c

Converged after 11 iterations.

Dipole moment: (-10.085376, -26.748064, -0.007462) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +423.044228
Potential:     -464.038923
External:        +0.000000
XC:            -4193.029627
Entropy (-ST):   -0.595534
Local:           -0.833836
--------------------------
Free energy:   -4235.453691
Extrapolated:  -4235.155924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64355    1.87434
  0   310     -0.49077    1.52797
  0   311     -0.42201    1.23882
  0   312     -0.38090    1.03794

  1   309     -0.76200    1.95981
  1   310     -0.65142    1.88330
  1   311     -0.51390    1.60626
  1   312     -0.31142    0.70011


Fermi level: -0.37330

No gap

Forces in eV/Ang:
  0 Cu    0.00038   -0.00227    0.00160
  1 Cu    0.00595    0.00807   -0.00058
  2 Cu   -0.00070    0.01434   -0.00660
  3 Cu   -0.00590   -0.00038   -0.01521
  4 Cu    0.00991    0.00419   -0.00230
  5 Cu    0.00996    0.00078    0.00736
  6 Cu   -0.00592   -0.00348   -0.00480
  7 Cu    0.02202   -0.00909    0.00128
  8 Cu   -0.00536   -0.00004    0.01152
  9 Cu   -0.01878    0.00544   -0.01022
 10 Cu    0.01145    0.00029   -0.00321
 11 Cu    0.01068    0.00251    0.00695
 12 Cu    0.00579    0.01348   -0.00615
 13 Cu   -0.00558   -0.00277    0.00205
 14 Cu    0.00805   -0.00255    0.00623
 15 Cu   -0.00297    0.01030    0.00263
 16 Cu    0.00831    0.00668    0.00570
 17 Cu   -0.01493   -0.01004   -0.01662
 18 Cu   -0.00166   -0.00091   -0.00400
 19 Cu   -0.00692    0.00832   -0.00024
 20 Cu    0.00436   -0.00477    0.01173
 21 Cu    0.00010   -0.01121    0.00012
 22 Cu   -0.00767    0.00355    0.00932
 23 Cu   -0.00393   -0.00411   -0.00729
 24 Cu    0.00291   -0.00836    0.01694
 25 Cu   -0.00609    0.00419   -0.00541
 26 Cu    0.00796    0.00435    0.02214
 27 Cu    0.00336   -0.00380    0.00948
 28 Cu   -0.00072   -0.00272   -0.00106
 29 Cu    0.00270    0.00855   -0.00934
 30 Cu    0.00633   -0.00813   -0.01373
 31 Cu    0.01994    0.00410   -0.01064
 32 Cu   -0.00189   -0.00407   -0.01324
 33 Cu   -0.01034   -0.00625   -0.00777
 34 Cu   -0.01035   -0.00271   -0.00145
 35 Cu    0.00262    0.01234    0.00068
 36 Cu   -0.00104   -0.00595    0.00362
 37 Cu    0.00680   -0.00071    0.00675
 38 Cu   -0.00098   -0.00293    0.00604
 39 Cu   -0.00172    0.00328    0.00936
 40 Cu    0.00282   -0.00114    0.00883
 41 Cu   -0.02466    0.00457   -0.01214
 42 Cu    0.00159   -0.01820    0.00403
 43 Cu   -0.01119   -0.00550   -0.00274
 44 Cu    0.00455   -0.00141   -0.01260
 45 Cu   -0.00414   -0.00011    0.00523
 46 Cu   -0.01011    0.00499    0.00493
 47 Cu   -0.00196    0.00351    0.00455
 48 Cu    0.00271   -0.00373    0.01092
 49 Cu    0.00114   -0.00160    0.00779
 50 Cu    0.00448    0.00056    0.00192
 51 Cu    0.00318    0.00184   -0.00794
 52 Cu    0.00334   -0.00128   -0.00730
 53 Cu   -0.00877    0.00125    0.01134
 54 Cl    0.01401   -0.01251    0.00816
 55 Cl    0.00806   -0.01079   -0.00332
 56 Cl   -0.00624    0.00763   -0.00183
 57 Cl   -0.00020    0.01178    0.01257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.868477    1.815390   10.050564    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.536868    0.517870   11.810943    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.225907    0.535116   11.822100    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878470    1.826856   13.675214    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578003    0.533227   15.553975    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190674    0.537666   15.545329    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.876128    1.854578   17.415433    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.625115    0.523283   19.254948    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.205050    0.527597   19.183479    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559240    3.153326   11.835632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574564    3.148038   15.535406    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572574    3.190038   19.239655    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.145203    1.820696    9.985628    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.811656    0.530631   11.814225    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116229    1.827316   13.695580    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806456    0.512264   15.543294    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.099369    1.842185   17.381821    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.780861    0.493233   19.262791    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.441839    1.825678    9.977665    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.491961    4.502553    9.996984    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194272    3.161561   11.819565    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.816268    3.155739   11.857321    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500206    1.844739   13.687262    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498564    4.466705   13.701667    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182977    3.138145   15.536506    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804367    3.144653   15.532362    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.516945    1.852644   17.405310    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.503165    4.447684   17.381161    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.156554    3.094884   19.250844    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.796406    3.162443   19.270739    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.906840    4.397799    9.991678    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.934975    7.082372    9.977593    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576049    5.755236   11.859910    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198565    5.751703   11.819204    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886929    4.447994   13.696157    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891097    7.060345   13.692051    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575351    5.761552   15.551781    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186470    5.758720   15.552841    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881907    4.441719   17.415341    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.903264    7.076149   17.429133    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.555120    5.758333   19.181877    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.153147    5.786168   19.258508    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.122369    4.467385    9.982363    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100302    7.086795   10.000415    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.824292    5.755424   11.836772    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116258    4.458309   13.709656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119490    7.077514   13.691859    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809194    5.786214   15.549726    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.090662    4.442443   17.403752    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.124192    7.081418   17.413420    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.835588    5.804790   19.236442    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.526491    7.088369   10.044995    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497029    7.082467   13.683121    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482744    7.070900   17.419269    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.243421    4.460824   20.995678    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.776503    3.029244    8.268829    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.751113    5.808939    8.250195    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.666304    1.758663   20.979595    ( 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 20:51:03 -4235.163737  -4.08
iter:   2 20:51:59 -4235.155889  -4.85  -3.23
iter:   3 20:52:55 -4235.155732c -5.67  -3.68
iter:   4 20:53:51 -4235.155554c -6.35  -3.81
iter:   5 20:54:53 -4235.155415c -5.71  -3.90
iter:   6 20:55:49 -4235.155383c -6.85  -4.34c
iter:   7 20:56:45 -4235.155390c -6.44  -4.36c
iter:   8 20:57:40 -4235.155386c -7.56c -4.55c

Converged after 8 iterations.

Dipole moment: (-10.049814, -26.743423, -0.007714) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +423.430172
Potential:     -464.418041
External:        +0.000000
XC:            -4193.023580
Entropy (-ST):   -0.595712
Local:           -0.846080
--------------------------
Free energy:   -4235.453242
Extrapolated:  -4235.155386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64576    1.87479
  0   310     -0.49272    1.52840
  0   311     -0.42385    1.23888
  0   312     -0.38220    1.03532

  1   309     -0.76486    1.96021
  1   310     -0.65277    1.88277
  1   311     -0.51504    1.60406
  1   312     -0.31411    0.70399


Fermi level: -0.37514

No gap

Forces in eV/Ang:
  0 Cu    0.00371    0.00159    0.00160
  1 Cu    0.00494    0.00364   -0.00120
  2 Cu    0.00006    0.00347   -0.00733
  3 Cu    0.00094   -0.00563   -0.01011
  4 Cu    0.00359   -0.00094    0.00084
  5 Cu    0.00259   -0.00558    0.00880
  6 Cu   -0.00707    0.00059   -0.00085
  7 Cu    0.00717   -0.00311    0.00521
  8 Cu   -0.00470    0.00246   -0.00010
  9 Cu   -0.00739    0.00308   -0.00256
 10 Cu    0.00904    0.00271   -0.00056
 11 Cu    0.00859    0.00104   -0.00193
 12 Cu    0.01253    0.00199    0.00146
 13 Cu    0.00249   -0.00273    0.00497
 14 Cu    0.00833   -0.00432    0.00503
 15 Cu   -0.00293   -0.00033    0.00189
 16 Cu    0.00400    0.00291   -0.00076
 17 Cu   -0.01499   -0.00656   -0.00877
 18 Cu    0.00002   -0.00915   -0.00598
 19 Cu   -0.00742    0.00596   -0.00366
 20 Cu    0.00152    0.00232   -0.00078
 21 Cu    0.00530   -0.00403   -0.00059
 22 Cu   -0.00196    0.00011    0.00290
 23 Cu    0.00043    0.00213   -0.00792
 24 Cu    0.00112   -0.00107    0.01034
 25 Cu    0.00036    0.00343   -0.00037
 26 Cu    0.00584    0.00002    0.01215
 27 Cu    0.00251   -0.00397    0.00771
 28 Cu   -0.00405    0.00130    0.00237
 29 Cu    0.00422   -0.00043   -0.00738
 30 Cu    0.00554   -0.00345   -0.00694
 31 Cu    0.01757    0.00458   -0.00086
 32 Cu    0.00128   -0.00339   -0.00063
 33 Cu   -0.00419    0.00349   -0.00525
 34 Cu    0.00129    0.00385   -0.00071
 35 Cu    0.00164    0.01036   -0.00170
 36 Cu   -0.00040    0.00120    0.00127
 37 Cu    0.00237    0.00775    0.00140
 38 Cu   -0.00547    0.00539    0.00161
 39 Cu   -0.00943    0.00242    0.00136
 40 Cu   -0.00736    0.00257    0.00356
 41 Cu   -0.02820    0.00341   -0.00004
 42 Cu   -0.00118   -0.00949    0.00142
 43 Cu   -0.00841   -0.00360   -0.00002
 44 Cu    0.00268   -0.00079   -0.00877
 45 Cu    0.00192    0.00152    0.00543
 46 Cu   -0.00401    0.00290    0.00153
 47 Cu   -0.00001    0.00455    0.00244
 48 Cu    0.00223   -0.00145    0.00415
 49 Cu    0.00085   -0.00089    0.00729
 50 Cu    0.00095   -0.00517    0.00055
 51 Cu   -0.00130    0.00341   -0.00598
 52 Cu    0.00080    0.00147   -0.01070
 53 Cu   -0.00758   -0.00072    0.00518
 54 Cl    0.03407    0.01288    0.00233
 55 Cl   -0.01346   -0.01654   -0.01682
 56 Cl   -0.02322    0.02226   -0.00735
 57 Cl    0.00381   -0.02563    0.00585

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.869786    1.816620   10.050678    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.537359    0.518014   11.811377    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.226171    0.534285   11.822271    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879647    1.826655   13.676150    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577247    0.533201   15.554389    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189775    0.537490   15.545103    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.876025    1.855386   17.415266    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.623624    0.523736   19.254066    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.204317    0.528049   19.181446    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560678    3.153097   11.836934    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574876    3.148366   15.535378    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572488    3.190120   19.237985    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.146534    1.820102    9.986628    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812325    0.531177   11.815295    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116555    1.827562   13.695946    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805775    0.511530   15.542663    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.098570    1.841698   17.380786    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.779688    0.493602   19.263865    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.443130    1.824024    9.978352    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.491791    4.501770    9.996437    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194874    3.162096   11.818880    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817189    3.156699   11.857333    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500825    1.844987   13.686612    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499534    4.466926   13.701826    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.183194    3.138877   15.535653    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804703    3.144426   15.532403    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.516515    1.852628   17.403727    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502519    4.447463   17.380596    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.156784    3.095701   19.251459    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.796967    3.160570   19.270083    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.905978    4.399519    9.993286    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.934035    7.082174    9.979687    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576188    5.754977   11.861958    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199568    5.752377   11.819697    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888848    4.448255   13.696420    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891152    7.060370   13.691906    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575313    5.761949   15.551017    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186383    5.759402   15.552116    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882117    4.442805   17.414671    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.902295    7.076101   17.428533    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.553307    5.758203   19.181167    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151787    5.786348   19.259360    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.121971    4.467887    9.982579    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100673    7.086539   10.001602    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.824100    5.755189   11.837294    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117174    4.458029   13.710056    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119585    7.077434   13.691682    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809201    5.786001   15.549299    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.090077    4.442404   17.402556    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.123650    7.081452   17.413309    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.834152    5.803724   19.236097    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.525871    7.088470   10.045099    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496840    7.082848   13.683387    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482235    7.070425   17.418698    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.249867    4.465365   20.994176    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.774721    3.025028    8.269449    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.746197    5.813623    8.251739    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.665356    1.751610   20.978993    ( 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 20:59:05 -4235.162949  -4.18
iter:   2 21:00:00 -4235.157403  -4.92  -3.32
iter:   3 21:00:55 -4235.156858c -5.48  -3.69
iter:   4 21:01:51 -4235.155998c -6.05  -3.74
iter:   5 21:02:45 -4235.155920c -5.49  -4.04c
iter:   6 21:03:40 -4235.155840c -6.70  -4.35c
iter:   7 21:04:37 -4235.155824c -6.60  -4.46c
iter:   8 21:05:35 -4235.155825c -7.46c -4.58c

Converged after 8 iterations.

Dipole moment: (-10.076665, -26.746477, -0.007284) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +423.348299
Potential:     -464.318478
External:        +0.000000
XC:            -4193.051613
Entropy (-ST):   -0.595594
Local:           -0.836236
--------------------------
Free energy:   -4235.453622
Extrapolated:  -4235.155825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64407    1.87450
  0   310     -0.49121    1.52816
  0   311     -0.42243    1.23894
  0   312     -0.38118    1.03740

  1   309     -0.76261    1.95989
  1   310     -0.65162    1.88308
  1   311     -0.51419    1.60595
  1   312     -0.31201    0.70098


Fermi level: -0.37370

No gap

Forces in eV/Ang:
  0 Cu   -0.00070   -0.00214   -0.00069
  1 Cu    0.00587    0.00842   -0.00626
  2 Cu   -0.00139    0.01431   -0.00801
  3 Cu   -0.00501   -0.00016   -0.01685
  4 Cu    0.01103    0.00367    0.00052
  5 Cu    0.00918    0.00111    0.01010
  6 Cu   -0.00449   -0.00384    0.00051
  7 Cu    0.02037   -0.00650    0.00466
  8 Cu   -0.00368    0.00153    0.01004
  9 Cu   -0.01883    0.00447   -0.01547
 10 Cu    0.01080   -0.00061   -0.00182
 11 Cu    0.01491    0.00241    0.00415
 12 Cu    0.00752    0.01165   -0.00468
 13 Cu   -0.00602   -0.00148   -0.00150
 14 Cu    0.00673   -0.00131    0.00310
 15 Cu   -0.00250    0.01073    0.00463
 16 Cu    0.00820    0.00764    0.00792
 17 Cu   -0.01347   -0.01074   -0.01420
 18 Cu   -0.00329    0.00062   -0.00594
 19 Cu   -0.00831    0.00737   -0.00075
 20 Cu    0.00286   -0.00448    0.00749
 21 Cu    0.00016   -0.01125   -0.00212
 22 Cu   -0.00821    0.00363    0.00742
 23 Cu   -0.00371   -0.00520   -0.00893
 24 Cu    0.00322   -0.00827    0.01721
 25 Cu   -0.00573    0.00439   -0.00353
 26 Cu    0.00723    0.00292    0.02694
 27 Cu    0.00409   -0.00383    0.01086
 28 Cu   -0.00387   -0.00552   -0.00267
 29 Cu    0.00184    0.01030   -0.00940
 30 Cu    0.00848   -0.01335   -0.01308
 31 Cu    0.02116    0.00699   -0.01156
 32 Cu   -0.00259   -0.00504   -0.01581
 33 Cu   -0.00929   -0.00607   -0.01270
 34 Cu   -0.01028   -0.00428   -0.00289
 35 Cu    0.00202    0.01273   -0.00088
 36 Cu   -0.00097   -0.00520    0.00624
 37 Cu    0.00684   -0.00145    0.00924
 38 Cu   -0.00225   -0.00347    0.01151
 39 Cu   -0.00148    0.00218    0.01031
 40 Cu    0.00304   -0.00178    0.00825
 41 Cu   -0.02304    0.00433   -0.00893
 42 Cu    0.00126   -0.01770    0.00501
 43 Cu   -0.01221   -0.00439   -0.00584
 44 Cu    0.00379   -0.00234   -0.01498
 45 Cu   -0.00596   -0.00096    0.00251
 46 Cu   -0.01069    0.00601    0.00201
 47 Cu   -0.00200    0.00345    0.00705
 48 Cu    0.00392   -0.00358    0.01485
 49 Cu   -0.00026   -0.00062    0.00989
 50 Cu    0.00517   -0.00035    0.00490
 51 Cu    0.00278    0.00287   -0.00993
 52 Cu    0.00420   -0.00111   -0.00980
 53 Cu   -0.00620    0.00233    0.01135
 54 Cl    0.03058    0.00665    0.00161
 55 Cl   -0.00733   -0.01510   -0.00823
 56 Cl   -0.02257    0.01665   -0.00407
 57 Cl    0.00147   -0.01902    0.00313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.870467    1.817127   10.049726    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.537439    0.518349   11.809653    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.226240    0.534312   11.821448    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880600    1.826325   13.674919    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577849    0.533717   15.555189    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189189    0.537434   15.546363    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.875310    1.855938   17.417321    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.624250    0.523402   19.257667    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.204086    0.528392   19.180563    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560567    3.153786   11.836048    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576672    3.148579   15.535347    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.574254    3.190816   19.241321    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.147667    1.820985    9.986801    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812877    0.531205   11.815519    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117684    1.827507   13.696380    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805367    0.511846   15.542983    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.099874    1.842213   17.381676    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.777791    0.493894   19.264121    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.443339    1.821147    9.977843    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.490405    4.500666    9.994539    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194422    3.162894   11.816653    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817290    3.156623   11.857326    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500451    1.845785   13.686785    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499373    4.466885   13.701206    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.183292    3.139087   15.537080    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805136    3.144848   15.532764    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.517535    1.853274   17.404281    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502556    4.446763   17.381711    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.157058    3.095510   19.253604    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.798037    3.159922   19.269757    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.905121    4.399806    9.988592    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.935364    7.083435    9.976440    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576927    5.754194   11.861347    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199045    5.752638   11.816722    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890378    4.448646   13.696438    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891574    7.061336   13.691489    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575380    5.761903   15.551495    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186808    5.760388   15.553064    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881969    4.443507   17.416647    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901566    7.076866   17.430051    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.550992    5.759176   19.182222    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.147787    5.785911   19.261275    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.120430    4.467257    9.982269    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100266    7.085675   10.002087    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.824131    5.754270   11.836329    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117833    4.457814   13.710736    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119147    7.077981   13.691613    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809078    5.786219   15.549726    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.090566    4.441695   17.403591    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.123478    7.081855   17.414162    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.832789    5.802650   19.235701    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.526070    7.088420   10.043436    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496488    7.083005   13.681839    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.481091    7.070333   17.420505    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.261219    4.467150   20.992823    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.774802    3.018444    8.269685    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.738253    5.820785    8.249193    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.668035    1.744626   20.980832    ( 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 21:07:04 -4235.183038  -3.84
iter:   2 21:08:00 -4235.160353  -4.36  -3.03
iter:   3 21:08:56 -4235.160085c -4.99  -3.51
iter:   4 21:09:53 -4235.157466c -5.77  -3.52
iter:   5 21:10:49 -4235.157330c -5.70  -3.93
iter:   6 21:11:46 -4235.157296c -6.69  -4.22c
iter:   7 21:12:43 -4235.157282c -6.46  -4.28c
iter:   8 21:13:39 -4235.157281c -7.43c -4.46c

Converged after 8 iterations.

Dipole moment: (-10.096794, -26.699918, -0.005478) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +423.256978
Potential:     -464.278605
External:        +0.000000
XC:            -4192.991887
Entropy (-ST):   -0.595352
Local:           -0.846091
--------------------------
Free energy:   -4235.454957
Extrapolated:  -4235.157281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64372    1.87445
  0   310     -0.49136    1.52979
  0   311     -0.42227    1.23965
  0   312     -0.38020    1.03405

  1   309     -0.76204    1.95979
  1   310     -0.65204    1.88388
  1   311     -0.51551    1.61108
  1   312     -0.31152    0.70019


Fermi level: -0.37339

No gap

Forces in eV/Ang:
  0 Cu   -0.00113   -0.00268    0.00545
  1 Cu    0.00817    0.00644    0.00666
  2 Cu   -0.00058    0.01060   -0.00215
  3 Cu   -0.00801    0.00148   -0.01050
  4 Cu    0.00518    0.00017   -0.00383
  5 Cu    0.00866   -0.00034    0.00134
  6 Cu   -0.00211   -0.00492   -0.01122
  7 Cu    0.01257   -0.00318   -0.00849
  8 Cu   -0.00445   -0.00145    0.00744
  9 Cu   -0.01099    0.00144   -0.00557
 10 Cu    0.00308   -0.00070   -0.00121
 11 Cu    0.00554    0.00004   -0.00895
 12 Cu    0.00587    0.00809   -0.00231
 13 Cu   -0.00502   -0.00425    0.00397
 14 Cu    0.00400   -0.00226    0.00111
 15 Cu    0.00079    0.00510    0.00086
 16 Cu    0.00328    0.00358    0.00035
 17 Cu   -0.00545   -0.00752   -0.01217
 18 Cu   -0.00042    0.00892   -0.00217
 19 Cu   -0.00374    0.00906    0.00471
 20 Cu    0.00569   -0.00740    0.01594
 21 Cu    0.00071   -0.01177   -0.00067
 22 Cu   -0.00383   -0.00231    0.00489
 23 Cu   -0.00123    0.00046   -0.00619
 24 Cu    0.00229   -0.00789    0.00942
 25 Cu   -0.00230    0.00154   -0.00705
 26 Cu    0.00146   -0.00325    0.01511
 27 Cu    0.00067    0.00405    0.00027
 28 Cu    0.00016   -0.00145   -0.01009
 29 Cu    0.00384    0.00604   -0.00615
 30 Cu    0.00294   -0.00701    0.00478
 31 Cu    0.01080    0.00018    0.00289
 32 Cu   -0.00231    0.00192   -0.00867
 33 Cu   -0.00707   -0.00296    0.00282
 34 Cu   -0.01406   -0.00219   -0.00379
 35 Cu    0.00018    0.00613    0.00178
 36 Cu   -0.00029   -0.00090    0.00193
 37 Cu    0.00245   -0.00119    0.00344
 38 Cu   -0.00289   -0.00234   -0.00197
 39 Cu   -0.00115    0.00063   -0.00295
 40 Cu    0.00559   -0.00666    0.00038
 41 Cu   -0.00989    0.00162   -0.01427
 42 Cu    0.00700   -0.01232    0.00444
 43 Cu   -0.00503   -0.00773   -0.00703
 44 Cu    0.00166    0.00353   -0.00513
 45 Cu   -0.00404    0.00288    0.00053
 46 Cu   -0.00700    0.00178    0.00344
 47 Cu   -0.00110    0.00552    0.00492
 48 Cu    0.00316    0.00086    0.00111
 49 Cu   -0.00391   -0.00618   -0.00156
 50 Cu    0.00211    0.00374    0.00590
 51 Cu    0.00272    0.00358   -0.00093
 52 Cu    0.00454   -0.00137   -0.00095
 53 Cu   -0.00591    0.00230   -0.00049
 54 Cl    0.02859    0.00824    0.01232
 55 Cl   -0.00655   -0.01209   -0.01560
 56 Cl   -0.02458    0.01593   -0.00328
 57 Cl    0.00174   -0.01667    0.01170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.876421    1.819969   10.051518    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.540179    0.520269   11.810727    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.227098    0.535170   11.820593    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882809    1.824906   13.674034    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578114    0.534491   15.556011    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188545    0.537059   15.548561    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.872374    1.857408   17.415974    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.623960    0.523285   19.259238    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.199473    0.530237   19.175419    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.561817    3.154532   11.838175    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580677    3.149619   15.534601    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.577322    3.190728   19.241233    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.155626    1.822709    9.990441    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.814682    0.531317   11.819515    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121476    1.827489   13.699579    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802697    0.511957   15.542397    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.099708    1.842757   17.379531    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.769275    0.492693   19.263123    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.447549    1.816068    9.978965    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.487972    4.499573    9.993392    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.196437    3.164277   11.816273    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.820686    3.156004   11.858238    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500354    1.846974   13.687082    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501122    4.467382   13.699580    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184470    3.139006   15.538898    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805526    3.144976   15.532568    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.518325    1.853327   17.404235    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501707    4.445751   17.381039    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.157708    3.098767   19.254391    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.801472    3.155551   19.264189    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.905176    4.401839    9.987131    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.938184    7.085167    9.978097    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.577873    5.752971   11.864980    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198328    5.754371   11.815877    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894140    4.449032   13.697443    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.892329    7.065067   13.691538    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575169    5.762590   15.549968    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187763    5.762751   15.552171    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880712    4.445689   17.415897    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.896933    7.078814   17.428475    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.545625    5.758094   19.181111    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.136046    5.786172   19.259154    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.119207    4.464025    9.984922    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.097848    7.083403   10.004770    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.824302    5.753607   11.835876    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119861    4.457227   13.714249    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116869    7.079158   13.692355    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808709    5.786856   15.550992    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.090488    4.440114   17.401884    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.121042    7.080572   17.414995    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.828743    5.799503   19.235538    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.524121    7.089607   10.042452    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496655    7.084224   13.680632    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.477447    7.070043   17.421150    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.302376    4.488155   20.983757    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.771891    2.994778    8.271028    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.705270    5.847581    8.251104    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.671391    1.709281   20.980844    ( 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 21:15:07 -4235.184822  -3.27
iter:   2 21:16:04 -4235.178363  -4.06  -3.04
iter:   3 21:17:00 -4235.162479c -4.77  -3.11
iter:   4 21:17:57 -4235.161094c -5.64  -3.40
iter:   5 21:18:53 -4235.160743c -4.68  -3.52
iter:   6 21:19:48 -4235.160213c -5.41  -3.82
iter:   7 21:20:44 -4235.160300c -5.79  -4.00c
iter:   8 21:21:39 -4235.160273c -6.81  -4.14c
iter:   9 21:22:36 -4235.160182c -5.97  -4.23c
iter:  10 21:23:32 -4235.160177c -7.00  -4.46c
iter:  11 21:24:28 -4235.160149c -6.66  -4.50c
iter:  12 21:25:23 -4235.160146c -7.47c -4.75c

Converged after 12 iterations.

Dipole moment: (-10.187054, -26.591973, -0.002616) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +423.509879
Potential:     -464.461759
External:        +0.000000
XC:            -4193.071089
Entropy (-ST):   -0.594411
Local:           -0.839972
--------------------------
Free energy:   -4235.457351
Extrapolated:  -4235.160146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.64195    1.87366
  0   310     -0.49063    1.53112
  0   311     -0.42128    1.24020
  0   312     -0.37977    1.03738

  1   309     -0.75715    1.95827
  1   310     -0.65257    1.88566
  1   311     -0.51946    1.62663
  1   312     -0.30779    0.68826


Fermi level: -0.37229

No gap

Forces in eV/Ang:
  0 Cu   -0.00775   -0.00307   -0.00399
  1 Cu    0.00647    0.00522    0.00154
  2 Cu    0.00534    0.00145   -0.00286
  3 Cu   -0.00433    0.01098   -0.00714
  4 Cu    0.00367   -0.00041   -0.00359
  5 Cu    0.00674    0.00485   -0.00354
  6 Cu    0.00828   -0.00552    0.00072
  7 Cu    0.00832   -0.00360   -0.00785
  8 Cu   -0.00255    0.00014    0.02267
  9 Cu   -0.00019    0.00615   -0.00840
 10 Cu   -0.00227   -0.00119    0.00295
 11 Cu   -0.00115   -0.00013   -0.00487
 12 Cu   -0.00032    0.00520   -0.01382
 13 Cu   -0.00431   -0.00650   -0.00540
 14 Cu   -0.00632    0.00423   -0.00452
 15 Cu    0.00578    0.00802    0.00426
 16 Cu    0.00749    0.00125    0.01366
 17 Cu    0.00565   -0.00478   -0.00058
 18 Cu   -0.00128    0.01746   -0.00431
 19 Cu    0.00266    0.01075    0.00519
 20 Cu    0.00897   -0.00814    0.01365
 21 Cu   -0.00888   -0.01011   -0.00082
 22 Cu    0.00074   -0.00048    0.00637
 23 Cu   -0.00271    0.00263   -0.00042
 24 Cu    0.00413   -0.00599    0.00836
 25 Cu   -0.00169    0.00195   -0.00846
 26 Cu   -0.00798   -0.00115    0.01379
 27 Cu   -0.00604    0.00861    0.00232
 28 Cu    0.00528   -0.00257   -0.01603
 29 Cu    0.00679    0.00407    0.00391
 30 Cu   -0.00921    0.00083    0.00662
 31 Cu    0.00142   -0.00956   -0.00668
 32 Cu   -0.00163    0.00733   -0.01819
 33 Cu   -0.00449   -0.00622   -0.00174
 34 Cu   -0.01472    0.00014   -0.00743
 35 Cu   -0.00102   -0.00691    0.00459
 36 Cu    0.00314    0.00158    0.00693
 37 Cu    0.00004   -0.00684    0.00550
 38 Cu    0.00364   -0.00521    0.00006
 39 Cu    0.00101    0.00426    0.00393
 40 Cu    0.00698   -0.00894    0.01114
 41 Cu   -0.00106   -0.00889   -0.00811
 42 Cu    0.01062   -0.00951   -0.00117
 43 Cu    0.00351   -0.01252   -0.01882
 44 Cu   -0.00397    0.00182   -0.00315
 45 Cu   -0.00833    0.00588   -0.01103
 46 Cu   -0.00227   -0.00309    0.00051
 47 Cu   -0.00530    0.00254    0.00240
 48 Cu    0.00551    0.00338    0.00532
 49 Cu   -0.01122   -0.00975   -0.00006
 50 Cu   -0.00175    0.01264    0.01623
 51 Cu    0.00651    0.00061   -0.00197
 52 Cu    0.00449   -0.00710    0.00251
 53 Cu   -0.00901    0.00114    0.00722
 54 Cl    0.00421    0.00836   -0.00032
 55 Cl   -0.00157    0.00198   -0.01937
 56 Cl   -0.00364    0.00796    0.01456
 57 Cl   -0.00461    0.00702    0.00686

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   135.644   135.642   0.6% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                    636.666   636.666   2.6% ||
Hamiltonian:                               250.420     0.568   0.0% |
 Atomic:                                     7.922     2.097   0.0% |
  XC Correction:                             5.824     5.824   0.0% |
 Calculate atomic Hamiltonians:             52.535    52.535   0.2% |
 Communicate:                                7.913     7.913   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.157     0.157   0.0% |
 XC 3D grid:                               181.325    26.561   0.1% |
  VdW-DF integral:                         154.764     5.070   0.0% |
   Convolution:                             10.324    10.324   0.0% |
   FFT:                                      5.739     5.739   0.0% |
   gather:                                  47.310    47.310   0.2% |
   hmm1:                                     3.227     3.227   0.0% |
   hmm2:                                     8.092     8.092   0.0% |
   iFFT:                                     6.023     6.023   0.0% |
   potential:                               63.120     0.603   0.0% |
    collect:                                 8.098     8.098   0.0% |
    p1:                                     34.280    34.280   0.1% |
    p2:                                     11.129    11.129   0.0% |
    sum:                                     9.010     9.010   0.0% |
   splines:                                  5.858     5.858   0.0% |
LCAO initialization:                       203.741     0.747   0.0% |
 LCAO eigensolver:                          12.095     0.001   0.0% |
  Blacs Orbital Layouts:                     0.584     0.000   0.0% |
   General diagonalize:                      0.575     0.575   0.0% |
   Redistribute coefs:                       0.005     0.005   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.005     0.005   0.0% |
  Distribute overlap matrix:                11.295     0.000   0.0% |
   Scalapack redistribute:                   0.008     0.008   0.0% |
   blocked summation:                       11.286    11.286   0.0% |
  Potential matrix:                          0.126     0.126   0.0% |
  SparseAtomicCorrection:                    0.009     0.009   0.0% |
  Sum over cells:                            0.076     0.076   0.0% |
 LCAO to grid:                             188.122   188.122   0.8% |
 Set positions (LCAO WFS):                   2.778     0.009   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.485     0.485   0.0% |
  Scalapack redistribute:                    0.014     0.014   0.0% |
  blocked summation:                         2.094     2.094   0.0% |
  mktci:                                     0.172     0.172   0.0% |
PWDescriptor:                                0.711     0.711   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                               23184.592   273.766   1.1% |
 Davidson:                               17944.672  4713.806  19.1% |-------|
  Apply H:                                1771.570  1745.457   7.1% |--|
   HMM T:                                   26.113    26.113   0.1% |
  Subspace diag:                          3039.020     0.092   0.0% |
   calc_h_matrix:                         2209.070   462.690   1.9% ||
    Apply H:                              1746.380  1719.247   7.0% |--|
     HMM T:                                 27.134    27.134   0.1% |
   diagonalize:                             81.048    81.048   0.3% |
   rotate_psi:                             748.810   748.810   3.0% ||
  calc. matrices:                         6504.799  3020.275  12.3% |----|
   Apply H:                               3484.524  3432.495  13.9% |-----|
    HMM T:                                  52.029    52.029   0.2% |
  diagonalize:                             500.645   500.645   2.0% ||
  rotate_psi:                             1414.831  1414.831   5.7% |-|
 Density:                                 1753.914     0.022   0.0% |
  Atomic density matrices:                   6.352     6.352   0.0% |
  Mix:                                     827.949   827.949   3.4% ||
  Multipole moments:                         0.514     0.514   0.0% |
  Pseudo density:                          919.077   919.057   3.7% ||
   Symmetrize density:                       0.020     0.020   0.0% |
 Hamiltonian:                             3078.228     7.440   0.0% |
  Atomic:                                   95.416    21.508   0.1% |
   XC Correction:                           73.908    73.908   0.3% |
  Calculate atomic Hamiltonians:           675.884   675.884   2.7% ||
  Communicate:                              92.101    92.101   0.4% |
  Poisson:                                   1.954     1.954   0.0% |
  XC 3D grid:                             2205.433   331.370   1.3% ||
   VdW-DF integral:                       1874.063    60.016   0.2% |
    Convolution:                           121.725   121.725   0.5% |
    FFT:                                    70.805    70.805   0.3% |
    gather:                                611.854   611.854   2.5% ||
    hmm1:                                   38.381    38.381   0.2% |
    hmm2:                                   98.534    98.534   0.4% |
    iFFT:                                   73.291    73.291   0.3% |
    potential:                             799.454     7.575   0.0% |
     collect:                              104.331   104.331   0.4% |
     p1:                                   433.298   433.298   1.8% ||
     p2:                                   138.664   138.664   0.6% |
     sum:                                  115.586   115.586   0.5% |
    splines:                                 0.004     0.004   0.0% |
 Orthonormalize:                           134.012     0.012   0.0% |
  calc_s_matrix:                            16.735    16.735   0.1% |
  inverse-cholesky:                          3.847     3.847   0.0% |
  projections:                              85.048    85.048   0.3% |
  rotate_psi_s:                             28.369    28.369   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     214.786   214.786   0.9% |
-------------------------------------------------------------------
Total:                                             24626.594 100.0%

Memory usage: 1.32 GiB
Date: Mon Oct 17 21:25:45 2022
