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

User:   thorkong@node033.cluster
Date:   Mon Oct 17 14:44:19 2022
Arch:   x86_64
Pid:    27008
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: -2581817.792169

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: 252.85 MiB
  Calculator: 902.01 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: 842.13 MiB
      Arrays psit_nG: 396.25 MiB
      Eigensolver: 426.86 MiB
      Projections: 1.77 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: 66
Number of atomic orbitals: 966
Number of bands in calculation: 411
Number of valence electrons: 678
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                     
                                     
                                     
                                     
            Cl          Cl           
                                     
                Cl                   
        Cl Cu  ClCu  Cl Cu           
                                     
         Cu    Cu    CCu    Cu       
       Cu    Cu    Cu     Cu         
              Cu    Cu               
           Cu    CCu    Cu           
         Cu    Cu    CCu    Cu       
                                     
       Cu    CCu   CCu    Cu         
           Cu    CCu   CCu           
                                     
         Cu    Cu    CCu    Cu       
             Cu     Cu    Cu         
       Cu     Cu    Cu               
           Cu Cl  CuCl  Cu Cl        
                                     
                   Cl                
          Cl           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)
  58 Cl     5.840224    7.039810   21.008038    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.093286    0.367959    8.057112    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.130126    5.740935    8.244573    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.824339    1.826908   21.013856    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.561128    7.353895   21.006449    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.699919    0.405738    8.070012    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.498586    5.754186    8.240800    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.192734    1.840401   21.010153    ( 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 14:49:59 -4843.293206
iter:   2 14:51:26 -4630.292012  +0.66  -0.76
iter:   3 14:52:42 -4540.271254  -0.44  -1.09
iter:   4 14:53:37 -4523.356787  -1.56  -1.31
iter:   5 14:54:33 -4525.434389  -1.72  -1.46
iter:   6 14:55:28 -4518.143510  -2.02  -1.47
iter:   7 14:56:23 -4517.665474  -2.11  -1.60
iter:   8 14:57:19 -4516.938330  -2.82  -1.70
iter:   9 14:58:15 -4517.844147  -2.70  -1.76
iter:  10 14:59:10 -4516.624033  -3.32  -1.77
iter:  11 15:00:19 -4517.405358  -2.58  -1.92
iter:  12 15:01:15 -4516.417954  -3.65  -1.90
iter:  13 15:02:11 -4516.118076  -4.25  -1.98
iter:  14 15:03:21 -4515.468526  -3.01  -2.04
iter:  15 15:04:20 -4515.342507  -2.73  -2.24
iter:  16 15:05:16 -4515.269235c -3.88  -2.60
iter:  17 15:06:12 -4515.220730c -4.08  -2.68
iter:  18 15:07:08 -4515.206773c -4.21  -2.80
iter:  19 15:08:05 -4515.205867c -4.57  -2.93
iter:  20 15:09:01 -4515.205670c -4.66  -2.99
iter:  21 15:09:58 -4515.203352c -4.25  -3.01
iter:  22 15:10:54 -4515.199252c -5.17  -3.21
iter:  23 15:11:51 -4515.197494c -4.95  -3.37
iter:  24 15:12:48 -4515.197096c -5.92  -3.48
iter:  25 15:13:44 -4515.197179c -6.08  -3.70
iter:  26 15:14:40 -4515.196544c -6.59  -3.78
iter:  27 15:15:37 -4515.196200c -6.36  -3.90
iter:  28 15:16:33 -4515.196057c -7.07  -4.04c
iter:  29 15:17:30 -4515.196094c -7.05  -4.17c
iter:  30 15:18:27 -4515.196179c -7.49c -4.28c

Converged after 30 iterations.

Dipole moment: (-4.457650, -39.881009, 0.032047) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +607.121430
Potential:     -610.452720
External:        +0.000000
XC:            -4510.625624
Entropy (-ST):   -0.818791
Local:           -0.829870
--------------------------
Free energy:   -4515.605575
Extrapolated:  -4515.196179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.17274    1.68251
  0   338     -0.12375    1.52905
  0   339     -0.00734    1.00681
  0   340      0.01847    0.87835

  1   337     -0.13329    1.56254
  1   338     -0.03965    1.16677
  1   339      0.07239    0.62707
  1   340      0.15171    0.34246


Fermi level: -0.00598

No gap

Forces in eV/Ang:
  0 Cu    0.16944    0.12722   -0.37572
  1 Cu   -0.00991   -0.06616    0.21709
  2 Cu    0.05538   -0.10921    0.08593
  3 Cu    0.01698   -0.00827    0.02785
  4 Cu    0.00881    0.01369   -0.05231
  5 Cu    0.00552    0.00199   -0.00970
  6 Cu    0.02177   -0.05375   -0.34236
  7 Cu    0.01900   -0.74888   -0.48427
  8 Cu   -0.21292    0.03245   -1.10917
  9 Cu   -0.02604   -0.00678   -0.06239
 10 Cu   -0.00697   -0.01638   -0.04531
 11 Cu    0.06191    0.86613   -0.45606
 12 Cu   -0.18935    0.07432   -0.40959
 13 Cu   -0.04726   -0.09420    0.08582
 14 Cu   -0.02042    0.00026    0.05886
 15 Cu   -0.01733   -0.00790   -0.01723
 16 Cu   -0.05937   -0.05441   -0.36252
 17 Cu    0.21322    0.52407   -2.95565
 18 Cu    0.00151    0.22292   -0.16403
 19 Cu   -0.01772   -1.52385    1.81928
 20 Cu   -0.03166    0.03101   -0.08316
 21 Cu    0.04730    0.06207   -0.08055
 22 Cu    0.00123    0.01589    0.07714
 23 Cu   -0.02328   -0.01500   -0.00404
 24 Cu    0.02173    0.01843    0.00359
 25 Cu   -0.00865    0.01068   -0.03553
 26 Cu    0.04800   -0.10002   -0.31180
 27 Cu    0.03450   -0.02446    0.07112
 28 Cu    0.02481    1.51389   -1.86693
 29 Cu   -0.08009    0.74668   -0.31943
 30 Cu    0.08054   -0.73469    0.29967
 31 Cu   -0.17961    0.50354    1.10228
 32 Cu    0.04972    0.05591    0.35859
 33 Cu   -0.04308    0.10086    0.30827
 34 Cu    0.00657   -0.00906    0.02333
 35 Cu    0.01456    0.01138    0.02993
 36 Cu    0.02232    0.00068   -0.04632
 37 Cu   -0.00651   -0.01790   -0.07299
 38 Cu   -0.04580   -0.05180    0.08884
 39 Cu    0.07413    0.08283   -0.11796
 40 Cu    0.20956   -0.22700    0.28386
 41 Cu   -0.02388   -0.30125    0.18278
 42 Cu   -0.05936   -0.82979    0.45161
 43 Cu   -0.01053    0.78884    0.44974
 44 Cu   -0.01813    0.05515    0.33020
 45 Cu    0.00999    0.01856    0.04378
 46 Cu   -0.01005   -0.01430    0.05343
 47 Cu   -0.01246    0.00202   -0.00929
 48 Cu    0.01505    0.01493    0.05208
 49 Cu   -0.00146    0.05908   -0.29817
 50 Cu   -0.18226   -0.63855   -0.15129
 51 Cu    0.22941    0.33506    0.78583
 52 Cu   -0.00241    0.00086    0.02182
 53 Cu   -0.07281    0.10898   -0.14687
 54 Cl   -0.13759    2.62817    0.05209
 55 Cl    0.04887   -2.37936   -0.08766
 56 Cl    0.30363   -3.69487   -1.10389
 57 Cl    0.24387    0.08820    1.27106
 58 Cl   -2.55311   -2.65339    1.01273
 59 Cl   -3.29674    3.83050   -0.31894
 60 Cl   -0.23054   -0.16496   -1.24137
 61 Cl   -0.24344    5.04984    1.50018
 62 Cl    2.53077   -5.82230    2.04418
 63 Cl    3.14149    3.07562   -0.19165
 64 Cl    0.01064    0.30700   -2.22952
 65 Cl    0.13681   -1.02085    2.37899

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.856955    1.845901   10.033500    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571751    0.516353   11.861249    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.210030    0.546179   11.829336    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885553    1.836360   13.700440    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579584    0.527237   15.559378    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185602    0.522568   15.555677    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901721    1.852963   17.414346    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576476    0.539442   19.192238    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.181925    0.489606   19.177220    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.573793    3.144430   11.844605    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575707    3.143294   15.550967    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.548206    3.171864   19.192461    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141391    1.823906   10.031339    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.792583    0.537952   11.822978    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113468    1.831925   13.696538    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808462    0.523681   15.556197    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111320    1.825430   17.386101    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.814274    0.542505   19.129196    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494109    1.769916    9.927170    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.495615    4.479567    9.985626    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.206720    3.148875   11.828344    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.792851    3.141182   11.828996    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501141    1.833574   13.707735    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499588    4.450892   13.700253    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191671    3.143726   15.550277    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806455    3.143081   15.551159    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485259    1.845781   17.421407    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.484610    4.445982   17.422351    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195857    3.115599   19.264773    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.838397    3.149416   19.200307    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.853051    4.445388   10.050548    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878070    7.082553   10.065547    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579659    5.769295   11.864435    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206038    5.749040   11.829922    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884595    4.451440   13.699210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882577    7.070975   13.695091    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577807    5.762475   15.554548    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190005    5.760796   15.542849    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898577    4.453730   17.422083    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.899610    7.056192   17.426575    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.550700    5.765945   19.215705    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196637    5.823186   19.323447    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.143210    4.423980   10.058663    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.114945    7.056663   10.057510    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789740    5.742025   11.836475    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115709    4.451194   13.699633    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111692    7.067323   13.691428    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805820    5.757912   15.550779    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117140    4.450225   17.405822    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119066    7.077875   17.387008    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.834185    5.733448   19.201653    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.509719    7.116172   10.064283    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505782    7.072239   13.695554    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.480802    7.048615   17.419495    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.107008    4.532410   21.204455    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.581776    3.072374    8.045534    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.876151    5.656638    8.203925    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.568440    1.856540   21.044564    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.763664    6.960243   21.038407    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.994426    0.482824    8.047548    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.123212    5.735989    8.207347    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.817040    1.978338   21.058842    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.637018    7.179301   21.067747    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.794123    0.497967    8.064265    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.498905    5.763392    8.173943    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.196836    1.809789   21.081492    ( 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 15:19:55 -4522.977541  -1.36
iter:   2 15:20:51 -4520.640258  -2.17  -1.97
iter:   3 15:21:47 -4520.740147  -2.93  -2.18
iter:   4 15:22:43 -4520.105266  -3.75  -2.17
iter:   5 15:23:39 -4519.959811  -3.62  -2.37
iter:   6 15:24:35 -4519.826554c -2.66  -2.44
iter:   7 15:25:31 -4519.831986c -3.81  -2.71
iter:   8 15:26:26 -4519.780550c -3.88  -2.71
iter:   9 15:27:22 -4519.768006c -4.54  -2.86
iter:  10 15:28:19 -4519.779651c -3.95  -2.89
iter:  11 15:29:15 -4519.757514c -4.89  -2.88
iter:  12 15:30:13 -4519.741996c -4.88  -3.09
iter:  13 15:31:09 -4519.740858c -4.39  -3.28
iter:  14 15:32:05 -4519.742944c -5.37  -3.41
iter:  15 15:33:01 -4519.741844c -4.76  -3.34
iter:  16 15:33:56 -4519.737941c -5.64  -3.49
iter:  17 15:34:52 -4519.737400c -6.23  -3.84
iter:  18 15:35:48 -4519.737323c -5.91  -3.96
iter:  19 15:36:43 -4519.737369c -6.69  -4.11c
iter:  20 15:37:45 -4519.737658c -5.97  -4.00c
iter:  21 15:38:41 -4519.737399c -6.92  -4.30c
iter:  22 15:39:37 -4519.737519c -7.57c -4.44c

Converged after 22 iterations.

Dipole moment: (-10.028674, -39.173025, -0.003669) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +562.961879
Potential:     -577.032796
External:        +0.000000
XC:            -4504.677026
Entropy (-ST):   -0.729502
Local:           -0.624825
--------------------------
Free energy:   -4520.102270
Extrapolated:  -4519.737519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.39063    1.74825
  0   338     -0.34923    1.64223
  0   339     -0.20491    1.04033
  0   340     -0.16888    0.86111

  1   337     -0.34926    1.64234
  1   338     -0.22680    1.14872
  1   339     -0.06459    0.42081
  1   340     -0.01758    0.28551


Fermi level: -0.19684

No gap

Forces in eV/Ang:
  0 Cu    0.12394    0.05392   -0.42797
  1 Cu    0.00115    0.02114    0.19930
  2 Cu    0.04802   -0.04101    0.13376
  3 Cu    0.01729   -0.00107    0.02073
  4 Cu    0.00982    0.00895   -0.06938
  5 Cu   -0.00144   -0.00112   -0.03495
  6 Cu   -0.02167   -0.03754   -0.28444
  7 Cu   -0.02620   -0.36157   -0.08833
  8 Cu   -0.06454   -0.01816   -0.18194
  9 Cu   -0.01474   -0.06977   -0.00747
 10 Cu   -0.00314   -0.00149   -0.06301
 11 Cu    0.08441    0.41437   -0.12664
 12 Cu   -0.14777    0.01913   -0.46820
 13 Cu   -0.05016   -0.01479    0.13942
 14 Cu   -0.02152    0.00720    0.04701
 15 Cu   -0.01078   -0.01131   -0.03642
 16 Cu    0.03851    0.04064   -0.34183
 17 Cu    0.07676   -0.09528    0.00007
 18 Cu    0.00250    0.14623   -0.12234
 19 Cu    0.00320   -0.69184    0.50193
 20 Cu   -0.05841   -0.03689    0.00827
 21 Cu    0.06315   -0.01419    0.01574
 22 Cu    0.00151    0.01838    0.05331
 23 Cu   -0.01729   -0.02360    0.00696
 24 Cu    0.01367    0.02613   -0.00978
 25 Cu   -0.00558    0.02302   -0.04098
 26 Cu   -0.00662   -0.01803   -0.33652
 27 Cu    0.04126    0.02147   -0.04699
 28 Cu   -0.00194    0.65370   -0.39332
 29 Cu   -0.07921    0.55956   -0.32712
 30 Cu    0.07647   -0.54213    0.29717
 31 Cu   -0.09024    0.21904    0.02016
 32 Cu    0.01808    0.01830    0.26722
 33 Cu   -0.03926    0.08565    0.24911
 34 Cu    0.00440   -0.02131    0.03084
 35 Cu    0.01019    0.01531    0.04232
 36 Cu    0.02419   -0.00928   -0.04049
 37 Cu   -0.00447   -0.02197   -0.05222
 38 Cu   -0.06114    0.02106   -0.01562
 39 Cu    0.09120   -0.01494   -0.18307
 40 Cu    0.16247   -0.09540    0.32935
 41 Cu   -0.01170   -0.16960    0.12160
 42 Cu   -0.07652   -0.42694    0.14219
 43 Cu    0.01146    0.38130    0.09634
 44 Cu    0.00976    0.05390    0.25959
 45 Cu    0.00705    0.00491    0.05906
 46 Cu   -0.00948   -0.00646    0.06953
 47 Cu   -0.01613   -0.00595   -0.01544
 48 Cu    0.02557    0.05318   -0.03476
 49 Cu   -0.02907   -0.04803   -0.26689
 50 Cu   -0.11753   -0.39300   -0.07183
 51 Cu    0.09528    0.10101    0.09896
 52 Cu    0.00108    0.00528    0.03893
 53 Cu   -0.06008    0.04548   -0.17098
 54 Cl   -0.10925    1.73536   -0.21447
 55 Cl   -0.00707   -1.75996    0.16358
 56 Cl    0.27946   -1.98237   -0.68124
 57 Cl    0.17361    0.03193    0.61893
 58 Cl   -1.82005   -1.95485    0.31192
 59 Cl   -2.17153    2.14718    0.40490
 60 Cl   -0.15116   -0.07108   -0.63711
 61 Cl   -0.25233    2.16511    0.75998
 62 Cl    1.80819   -2.32125   -0.03538
 63 Cl    2.10867    2.56081    0.31021
 64 Cl   -0.06247   -0.18381   -1.00235
 65 Cl    0.17792   -0.19787    1.00618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.862036    1.849716   10.022234    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571454    0.514369   11.867759    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211691    0.542904   11.831913    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886063    1.836112   13.701275    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579848    0.527647   15.557810    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185768    0.522627   15.555386    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902374    1.851351   17.404079    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.577045    0.516985   19.177716    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.175540    0.490579   19.143960    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.573012    3.144226   11.842734    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575498    3.142802   15.549609    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.550062    3.197837   19.178785    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.135713    1.826134   10.019056    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791166    0.535128   11.825552    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112855    1.831932   13.698303    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807943    0.523444   15.555681    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109540    1.823798   17.375230    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.820668    0.558221   19.040564    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494155    1.776600    9.922251    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.495083    4.433871   10.040181    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.205770    3.149805   11.825851    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794269    3.143043   11.826580    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501178    1.834050   13.710048    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498890    4.450443   13.700132    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192322    3.144279   15.550384    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806195    3.143402   15.550094    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486699    1.842781   17.412057    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.485645    4.445249   17.424484    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.196601    3.160996   19.208789    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.835996    3.171807   19.190728    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.855466    4.423357   10.059534    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.872684    7.097652   10.098601    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581150    5.770971   11.875188    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204746    5.752064   11.839166    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884792    4.451169   13.699909    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883013    7.071317   13.695988    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578476    5.762496   15.553159    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189810    5.760259   15.540660    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897203    4.452176   17.424747    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901833    7.058675   17.423037    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.556984    5.759138   19.224217    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195921    5.814153   19.328928    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.141430    4.399097   10.072206    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.114630    7.080318   10.070997    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789197    5.743679   11.846377    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116008    4.451751   13.700946    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111390    7.066894   13.693031    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805447    5.757973   15.550501    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117591    4.450672   17.407384    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119022    7.079646   17.378067    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.828719    5.714300   19.197116    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.516599    7.126219   10.087847    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505710    7.072264   13.696209    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478618    7.051883   17.415091    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.102882    4.611222   21.206017    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.583241    3.001024    8.042905    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.885256    5.545839    8.170822    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.575753    1.859185   21.082679    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.687104    6.880676   21.068776    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.895566    0.597690    8.037984    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.116299    5.731042    8.170122    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.809740    2.129768   21.103828    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.712908    7.004707   21.129046    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.888327    0.590196    8.058518    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.499224    5.772598    8.107086    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.200938    1.779177   21.152831    ( 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 15:41:04 -4524.678079  -1.49
iter:   2 15:42:00 -4522.689895  -2.25  -1.98
iter:   3 15:42:56 -4522.851967  -2.91  -2.18
iter:   4 15:43:52 -4522.097634  -3.68  -2.16
iter:   5 15:44:59 -4521.925720  -3.56  -2.39
iter:   6 15:45:57 -4521.810918c -2.83  -2.49
iter:   7 15:46:53 -4521.821464c -3.91  -2.76
iter:   8 15:47:49 -4521.792105c -3.98  -2.77
iter:   9 15:48:45 -4521.765066c -4.55  -2.92
iter:  10 15:49:41 -4521.774259c -4.10  -3.00
iter:  11 15:50:38 -4521.772531c -5.00  -3.06
iter:  12 15:51:34 -4521.757608c -4.74  -3.18
iter:  13 15:52:30 -4521.757483c -4.92  -3.42
iter:  14 15:53:28 -4521.757353c -5.37  -3.48
iter:  15 15:54:34 -4521.757095c -5.85  -3.59
iter:  16 15:55:32 -4521.756848c -5.31  -3.78
iter:  17 15:56:30 -4521.756803c -6.09  -4.00
iter:  18 15:57:27 -4521.756525c -6.99  -4.12c
iter:  19 15:58:24 -4521.756593c -7.35  -4.20c
iter:  20 15:59:25 -4521.756579c -6.93  -4.25c
iter:  21 16:00:23 -4521.756879c -6.81  -4.44c
iter:  22 16:01:41 -4521.756756c -7.07  -4.67c
iter:  23 16:02:39 -4521.756676c -8.09c -4.65c

Converged after 23 iterations.

Dipole moment: (-14.571837, -36.879170, -0.021588) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +541.594346
Potential:     -561.450098
External:        +0.000000
XC:            -4500.922896
Entropy (-ST):   -0.717201
Local:           -0.619428
--------------------------
Free energy:   -4522.115276
Extrapolated:  -4521.756676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.53117    1.75780
  0   338     -0.50536    1.69727
  0   339     -0.33537    1.01201
  0   340     -0.30368    0.85461

  1   337     -0.49300    1.66414
  1   338     -0.37664    1.21497
  1   339     -0.18293    0.36475
  1   340     -0.15319    0.28425


Fermi level: -0.33296

No gap

Forces in eV/Ang:
  0 Cu    0.07751    0.02636   -0.39116
  1 Cu    0.01598    0.11304    0.18347
  2 Cu    0.03900    0.03694    0.19069
  3 Cu    0.01795    0.00690    0.01111
  4 Cu    0.01281    0.00038   -0.09198
  5 Cu   -0.01032   -0.00399   -0.06431
  6 Cu   -0.07111   -0.01481   -0.23919
  7 Cu   -0.05486   -0.03110    0.23039
  8 Cu    0.03562   -0.00558    0.47475
  9 Cu   -0.00029   -0.13445    0.05688
 10 Cu    0.00021    0.01244   -0.07203
 11 Cu    0.08829    0.02465    0.16222
 12 Cu   -0.09458    0.01287   -0.42009
 13 Cu   -0.05584    0.07426    0.20556
 14 Cu   -0.02300    0.01232    0.03342
 15 Cu   -0.00433   -0.01601   -0.06824
 16 Cu    0.16839    0.16914   -0.36097
 17 Cu    0.00274   -0.31421    1.17639
 18 Cu   -0.00509    0.02648   -0.00719
 19 Cu    0.01954   -0.16568   -0.33786
 20 Cu   -0.09906   -0.12177    0.12972
 21 Cu    0.08934   -0.10971    0.13875
 22 Cu    0.00166    0.01815    0.02964
 23 Cu   -0.01179   -0.03238    0.01901
 24 Cu    0.00841    0.03469   -0.02365
 25 Cu   -0.00473    0.03471   -0.04550
 26 Cu   -0.08501    0.09597   -0.39528
 27 Cu    0.06112    0.08547   -0.19692
 28 Cu   -0.01938    0.14659    0.46629
 29 Cu   -0.07072    0.35736   -0.32656
 30 Cu    0.06622   -0.34491    0.26525
 31 Cu   -0.03087    0.01996   -0.59393
 32 Cu   -0.01510   -0.02274    0.18123
 33 Cu   -0.03833    0.06624    0.19513
 34 Cu    0.00369   -0.03290    0.03538
 35 Cu    0.00595    0.02058    0.06215
 36 Cu    0.02650   -0.01672   -0.03361
 37 Cu   -0.00230   -0.02455   -0.03200
 38 Cu   -0.08628    0.10949   -0.14971
 39 Cu    0.12830   -0.14125   -0.27018
 40 Cu    0.10031    0.01654    0.28870
 41 Cu    0.00709    0.01116   -0.03664
 42 Cu   -0.08087   -0.07024   -0.13665
 43 Cu    0.02879    0.03318   -0.19917
 44 Cu    0.04372    0.04886    0.19594
 45 Cu    0.00317   -0.00841    0.06857
 46 Cu   -0.00998    0.00448    0.08780
 47 Cu   -0.02029   -0.01321   -0.01831
 48 Cu    0.03269    0.09356   -0.13486
 49 Cu   -0.07399   -0.17394   -0.25701
 50 Cu   -0.04624   -0.14752    0.01756
 51 Cu   -0.00231   -0.08826   -0.41327
 52 Cu    0.00545    0.00935    0.05934
 53 Cu   -0.04724   -0.02991   -0.20479
 54 Cl   -0.06854    0.82067   -0.24150
 55 Cl   -0.07670   -1.06640    0.24063
 56 Cl    0.21746   -0.88782   -0.43957
 57 Cl    0.10611    0.01113    0.10064
 58 Cl   -1.18079   -1.39347   -0.11495
 59 Cl   -1.15928    0.91063    0.70511
 60 Cl   -0.09613   -0.04034   -0.13656
 61 Cl   -0.20936    0.63429    0.49347
 62 Cl    1.05021   -0.52506   -0.59682
 63 Cl    1.28037    1.99926    0.56462
 64 Cl   -0.14831   -0.34307   -0.27406
 65 Cl    0.25666    0.21883    0.23052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.868453    1.852016    9.990661    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572701    0.523197   11.882637    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.214869    0.545641   11.847140    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887511    1.836644   13.702201    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580876    0.527701   15.550447    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184961    0.522315   15.550284    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.896787    1.850089   17.384582    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.572739    0.513260   19.195120    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.177997    0.490193   19.179634    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572945    3.133581   11.847128    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575503    3.143759   15.543835    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.557150    3.201250   19.190844    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.127912    1.827277    9.985138    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.786669    0.540841   11.841955    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111002    1.832907   13.701046    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807571    0.522164   15.550255    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.122758    1.837084   17.346067    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.821245    0.534255   19.128611    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.493755    1.779071    9.921406    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496598    4.418191   10.016534    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.197882    3.140226   11.835970    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.801415    3.134471   11.837418    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501311    1.835513   13.712522    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497918    4.447856   13.701629    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193024    3.147053   15.548520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805806    3.146165   15.546435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.480056    1.850203   17.380266    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490538    4.451968   17.409029    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195110    3.175150   19.242513    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.830267    3.201333   19.164360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.860840    4.394835   10.081020    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.869939    7.100082   10.053489    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580039    5.769267   11.890129    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.201642    5.757474   11.855121    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885095    4.448551   13.702747    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883509    7.072964   13.700954    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580610    5.761175   15.550422    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189617    5.758288   15.538006    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890302    4.460749   17.413056    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.912106    7.047643   17.401469    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565272    5.760062   19.247531    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196441    5.814526   19.326339    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.134933    4.392139   10.062161    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.116889    7.084276   10.056004    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.792624    5.747637   11.862432    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116276    4.451117   13.706443    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110584    7.067224   13.700065    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803820    5.756932   15.549037    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120203    4.458097   17.396805    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.113167    7.065989   17.357235    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.824754    5.701553   19.198249    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.516804    7.119805   10.056489    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506137    7.073006   13.700939    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.474759    7.049702   17.398645    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.097228    4.680573   21.187004    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.577258    2.912657    8.061789    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.902969    5.469373    8.134189    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.584558    1.860214   21.092788    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.589396    6.765976   21.061396    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.798302    0.676190    8.093214    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.108306    5.727573    8.157222    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.792769    2.188472   21.145395    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.800250    6.953336   21.085298    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.994906    0.753522    8.102852    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.487511    5.745982    8.081641    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.221470    1.794759   21.175085    ( 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 16:04:09 -4525.897753  -1.55
iter:   2 16:05:06 -4530.942438  -2.10  -1.96
iter:   3 16:06:12 -4524.029114  -2.41  -1.74
iter:   4 16:07:07 -4523.251711  -2.98  -2.22
iter:   5 16:08:31 -4523.145950  -3.48  -2.45
iter:   6 16:09:27 -4523.145465c -3.25  -2.59
iter:   7 16:10:24 -4523.109023c -3.73  -2.71
iter:   8 16:11:21 -4523.074999c -3.79  -2.89
iter:   9 16:12:25 -4523.072213c -4.22  -2.98
iter:  10 16:13:25 -4523.067562c -4.92  -3.18
iter:  11 16:14:40 -4523.066052c -4.46  -3.30
iter:  12 16:15:43 -4523.062598c -5.74  -3.41
iter:  13 16:17:04 -4523.064180c -5.01  -3.57
iter:  14 16:18:03 -4523.063113c -6.22  -3.80
iter:  15 16:19:06 -4523.062571c -5.79  -3.80
iter:  16 16:20:13 -4523.061895c -6.15  -4.14c
iter:  17 16:21:11 -4523.061987c -7.05  -4.21c
iter:  18 16:22:09 -4523.061956c -7.15  -4.24c
iter:  19 16:23:12 -4523.062009c -7.94c -4.39c

Converged after 19 iterations.

Dipole moment: (-17.745132, -33.584299, -0.000291) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +538.817801
Potential:     -560.094040
External:        +0.000000
XC:            -4500.859366
Entropy (-ST):   -0.663314
Local:           -0.594747
--------------------------
Free energy:   -4523.393666
Extrapolated:  -4523.062009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.52247    1.74290
  0   338     -0.49935    1.68651
  0   339     -0.32734    0.98128
  0   340     -0.29888    0.84036

  1   337     -0.47671    1.62190
  1   338     -0.36585    1.17210
  1   339     -0.15816    0.30137
  1   340     -0.13108    0.23838


Fermi level: -0.33109

No gap

Forces in eV/Ang:
  0 Cu   -0.01241    0.29640    0.29381
  1 Cu    0.00308    0.03067   -0.04143
  2 Cu   -0.02011   -0.03465    0.04470
  3 Cu    0.01092    0.00675    0.03753
  4 Cu    0.00745   -0.00379   -0.10167
  5 Cu   -0.01054   -0.00276   -0.07086
  6 Cu   -0.00327   -0.01747   -0.03384
  7 Cu   -0.03157    0.01771    0.08270
  8 Cu    0.02860   -0.02825    0.31938
  9 Cu   -0.04318   -0.12654    0.00595
 10 Cu    0.01670    0.02778   -0.09540
 11 Cu    0.03721    0.00309    0.08000
 12 Cu    0.02539    0.23897    0.10437
 13 Cu    0.01313   -0.01993    0.05317
 14 Cu   -0.01350    0.01109    0.05368
 15 Cu    0.00232   -0.01234   -0.04547
 16 Cu   -0.02576   -0.03836   -0.00666
 17 Cu   -0.00216   -0.02291    0.53455
 18 Cu   -0.03425   -0.18593    0.43317
 19 Cu    0.01315   -0.12972   -0.18549
 20 Cu   -0.01056   -0.07561    0.08758
 21 Cu    0.04462   -0.03351    0.04479
 22 Cu   -0.00117    0.01960    0.04319
 23 Cu   -0.00619   -0.01827    0.00318
 24 Cu   -0.01412    0.03359   -0.04648
 25 Cu    0.00079    0.03511   -0.06412
 26 Cu    0.03422   -0.08443   -0.00035
 27 Cu   -0.04123    0.04718   -0.14666
 28 Cu   -0.01123    0.11179    0.23301
 29 Cu   -0.02943   -0.06535   -0.06429
 30 Cu    0.02841   -0.06064    0.09791
 31 Cu   -0.00606   -0.08641   -0.38335
 32 Cu    0.00341    0.01516    0.02383
 33 Cu   -0.01121    0.07282    0.00641
 34 Cu   -0.00014   -0.02387    0.02488
 35 Cu    0.00118    0.01300    0.05109
 36 Cu    0.01940   -0.01302   -0.07284
 37 Cu    0.00570   -0.02496   -0.06417
 38 Cu   -0.03622    0.01098   -0.04268
 39 Cu   -0.01690    0.05446   -0.06210
 40 Cu   -0.02489   -0.28486   -0.25117
 41 Cu    0.05207    0.18338   -0.42839
 42 Cu   -0.03828   -0.01360   -0.07460
 43 Cu    0.02029   -0.02344   -0.10494
 44 Cu   -0.00030    0.02408    0.03477
 45 Cu    0.00212   -0.00945    0.05345
 46 Cu    0.00040   -0.00246    0.08072
 47 Cu   -0.02085   -0.01280   -0.06092
 48 Cu    0.08830    0.08264   -0.07874
 49 Cu    0.01088    0.00959    0.01533
 50 Cu    0.07161   -0.17765   -0.36343
 51 Cu   -0.01983   -0.08217   -0.32295
 52 Cu    0.00000   -0.00034    0.05198
 53 Cu    0.01320    0.05671   -0.05699
 54 Cl   -0.14154    0.24892    0.13665
 55 Cl   -0.09645   -0.42613   -0.13115
 56 Cl    0.01316   -0.59127   -0.24618
 57 Cl    0.02909    0.01836    0.08143
 58 Cl   -0.57971   -0.56101    0.24367
 59 Cl   -0.40937    0.06805    0.24099
 60 Cl   -0.01397   -0.03194   -0.07936
 61 Cl    0.01333    0.55605    0.19753
 62 Cl    0.44661    0.05768   -0.02601
 63 Cl    0.62626    0.85158   -0.02753
 64 Cl   -0.10073    0.25551   -0.22907
 65 Cl    0.14647   -0.15708    0.21227

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.867912    1.897314   10.028677    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573409    0.529550   11.879401    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.212479    0.540902   11.856938    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889454    1.837766   13.708066    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582209    0.527144   15.533607    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183210    0.521838   15.538563    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.895197    1.847179   17.375481    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.567124    0.514903   19.210864    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.182720    0.485859   19.234508    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.566396    3.112352   11.848870    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578025    3.148140   15.528260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.564199    3.202735   19.205135    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.130133    1.863648    9.994047    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787747    0.538920   11.853266    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108586    1.834777   13.709724    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807840    0.520044   15.542305    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.121453    1.833890   17.339155    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.821117    0.526267   19.225614    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.488500    1.751550    9.986636    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498878    4.394884    9.984554    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194716    3.126919   11.851171    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.809588    3.127738   11.846295    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501162    1.838770   13.719568    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496780    4.444578   13.702403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191038    3.152685   15.541128    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805845    3.152022   15.536009    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483934    1.838870   17.373809    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.485287    4.460415   17.383840    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193129    3.195442   19.283647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.824656    3.197588   19.149307    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.866226    4.379745   10.100180    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.868409    7.087703    9.987081    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580355    5.771244   11.896824    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199317    5.769587   11.859363    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885136    4.444423   13.707078    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883791    7.075259   13.709668    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583973    5.758947   15.538854    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190438    5.754118   15.527755    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883447    4.464081   17.404332    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.911612    7.053727   17.387776    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.563231    5.717105   19.214292    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.204403    5.842193   19.261160    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.127840    4.388380   10.049082    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120397    7.081829   10.037361    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793249    5.752079   11.870990    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116653    4.449571   13.715624    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110481    7.066913   13.713675    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800343    5.754793   15.539538    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.134069    4.472059   17.382836    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.113654    7.064763   17.355317    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.834720    5.671934   19.143490    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.513939    7.106254   10.001801    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506221    7.073101   13.709738    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.475963    7.057885   17.386726    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.074666    4.732937   21.203921    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.561519    2.829856    8.045665    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.908578    5.363444    8.089309    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.590790    1.863228   21.107596    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.481470    6.657481   21.097164    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.715912    0.703504    8.140417    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.104524    5.721994    8.142187    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.791334    2.286107   21.184054    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.886004    6.949591   21.073537    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.111852    0.915705    8.107373    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.469979    5.779460    8.041110    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.247715    1.773693   21.212506    ( 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 16:24:45 -4527.161657  -1.53
iter:   2 16:25:41 -4527.416540  -2.11  -1.98
iter:   3 16:26:40 -4524.086205  -2.74  -1.90
iter:   4 16:27:37 -4523.838534  -3.72  -2.32
iter:   5 16:28:33 -4523.752911c -3.56  -2.44
iter:   6 16:29:36 -4523.676543c -3.18  -2.54
iter:   7 16:30:34 -4523.662061c -4.04  -2.82
iter:   8 16:31:31 -4523.651090c -4.52  -2.92
iter:   9 16:32:29 -4523.651546c -3.96  -2.97
iter:  10 16:33:31 -4523.646639c -4.32  -3.15
iter:  11 16:34:31 -4523.639199c -4.98  -3.15
iter:  12 16:35:29 -4523.638918c -5.46  -3.50
iter:  13 16:36:26 -4523.639622c -5.49  -3.60
iter:  14 16:37:23 -4523.639160c -5.81  -3.63
iter:  15 16:38:21 -4523.638756c -6.40  -3.87
iter:  16 16:39:23 -4523.638614c -6.61  -4.07c
iter:  17 16:40:23 -4523.638300c -6.06  -4.14c
iter:  18 16:41:21 -4523.638471c -7.02  -4.26c
iter:  19 16:42:20 -4523.638445c -7.71c -4.40c

Converged after 19 iterations.

Dipole moment: (-20.419640, -31.831820, -0.011972) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +530.880324
Potential:     -554.065887
External:        +0.000000
XC:            -4499.496884
Entropy (-ST):   -0.654147
Local:           -0.628925
--------------------------
Free energy:   -4523.965518
Extrapolated:  -4523.638445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.54555    1.72266
  0   338     -0.52745    1.67652
  0   339     -0.36068    0.98880
  0   340     -0.33638    0.86809

  1   337     -0.49766    1.58741
  1   338     -0.39839    1.17551
  1   339     -0.18953    0.30018
  1   340     -0.16382    0.24031


Fermi level: -0.36291

No gap

Forces in eV/Ang:
  0 Cu   -0.06548   -0.00784    0.27194
  1 Cu   -0.00929   -0.10676   -0.11546
  2 Cu   -0.07817   -0.15639    0.01685
  3 Cu   -0.01052   -0.01676   -0.00784
  4 Cu   -0.00775    0.01620   -0.01431
  5 Cu    0.01523    0.01405   -0.00236
  6 Cu    0.04217   -0.00760    0.09436
  7 Cu    0.00917    0.09495    0.03317
  8 Cu   -0.01477   -0.11933    0.21765
  9 Cu   -0.06392    0.06633    0.11288
 10 Cu    0.00090   -0.01651   -0.00073
 11 Cu   -0.00633   -0.09611    0.03116
 12 Cu    0.04654    0.10304    0.16620
 13 Cu    0.07865   -0.12207    0.00769
 14 Cu   -0.00080   -0.01598    0.00793
 15 Cu   -0.00747    0.00375   -0.00135
 16 Cu   -0.05292   -0.05615    0.09332
 17 Cu   -0.02111    0.03520    0.15533
 18 Cu   -0.01675    0.09828    0.07913
 19 Cu    0.00215   -0.13487   -0.21203
 20 Cu    0.07319    0.07257    0.10765
 21 Cu   -0.01886    0.07158    0.02200
 22 Cu    0.00694   -0.00937    0.00242
 23 Cu   -0.00200    0.01441   -0.04637
 24 Cu   -0.00376   -0.02534    0.00736
 25 Cu    0.00470   -0.00815    0.02626
 26 Cu    0.01464   -0.08364    0.16901
 27 Cu   -0.06414   -0.10084   -0.08840
 28 Cu   -0.00078    0.11974    0.17495
 29 Cu   -0.00204   -0.16808   -0.07291
 30 Cu    0.00443    0.20541    0.00267
 31 Cu    0.01822   -0.07216   -0.16192
 32 Cu    0.00978    0.01355   -0.06023
 33 Cu    0.00982    0.04103   -0.12090
 34 Cu   -0.00349    0.00604   -0.06300
 35 Cu    0.00938    0.00426   -0.02255
 36 Cu    0.01099    0.02296   -0.02896
 37 Cu   -0.01356    0.01545   -0.02115
 38 Cu    0.04777   -0.09265   -0.04246
 39 Cu   -0.09380    0.14477   -0.00534
 40 Cu    0.01406    0.05867    0.06056
 41 Cu    0.05607   -0.13320    0.02680
 42 Cu   -0.00123    0.08295   -0.02262
 43 Cu   -0.00134   -0.10499   -0.03615
 44 Cu   -0.02590   -0.00021   -0.08864
 45 Cu    0.00242    0.00678   -0.03296
 46 Cu    0.00529   -0.00750    0.00064
 47 Cu    0.00889    0.01805   -0.01335
 48 Cu    0.04185   -0.12349   -0.14175
 49 Cu    0.04042    0.13714    0.08941
 50 Cu    0.00623    0.25832    0.18205
 51 Cu   -0.00208    0.10339   -0.19980
 52 Cu   -0.01383   -0.00833   -0.02175
 53 Cu    0.06880    0.14818   -0.03145
 54 Cl   -0.24306   -0.15779   -0.24599
 55 Cl    0.01774    0.27833    0.16610
 56 Cl   -0.08810   -0.38270   -0.13961
 57 Cl    0.03773    0.03058    0.02969
 58 Cl    0.00338   -0.25528   -0.23655
 59 Cl    0.15308   -0.40073    0.12309
 60 Cl    0.00115   -0.03872   -0.03376
 61 Cl    0.10780    0.41043    0.15199
 62 Cl   -0.06172    0.16596   -0.20315
 63 Cl    0.01206    0.14707   -0.08467
 64 Cl   -0.07838    0.24296   -0.11376
 65 Cl    0.08551   -0.21566    0.11051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.860427    1.910565   10.070734    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572581    0.519151   11.865661    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.202577    0.520665   11.863069    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888894    1.836117   13.709010    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581760    0.528943   15.526168    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184460    0.523367   15.534328    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899445    1.845234   17.382462    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.566236    0.525934   19.220418    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.182360    0.470139   19.278987    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556644    3.113113   11.863254    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578903    3.147544   15.522959    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.566128    3.192611   19.213673    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.135741    1.887401   10.014216    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.797224    0.523899   11.858834    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107607    1.833489   13.713583    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806981    0.519753   15.539323    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115491    1.826966   17.346026    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.818763    0.526945   19.277324    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.484839    1.755307   10.016032    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.499922    4.369032    9.949232    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202019    3.130974   11.869423    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810343    3.133790   11.852322    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501962    1.838753   13.722261    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496104    4.445123   13.697145    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190040    3.151561   15.539624    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806391    3.153033   15.535695    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486495    1.825698   17.389821    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.476292    4.451273   17.364474    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192349    3.218433   19.317935    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.822232    3.178796   19.133850    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.868846    4.397326   10.108088    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.869791    7.075811    9.945145    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581604    5.773424   11.892932    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199542    5.778711   11.847421    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884755    4.443701   13.701020    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885055    7.076598   13.709984    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586494    5.760944   15.531582    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189036    5.754553   15.521811    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886602    4.454452   17.395836    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900894    7.072403   17.381387    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565038    5.710828   19.213176    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.213626    5.834387   19.244345    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.125027    4.396016   10.042077    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.121454    7.069390   10.026684    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790527    5.753732   11.864292    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117088    4.449888   13.714874    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111025    7.065921   13.718450    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800227    5.756245   15.534902    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.143567    4.461963   17.360791    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.118289    7.080076   17.363863    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.838108    5.692560   19.148548    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.513029    7.114435    9.959524    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504604    7.072176   13.710153    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484310    7.078228   17.378046    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.037914    4.736980   21.178241    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.558468    2.829960    8.061912    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.901125    5.276304    8.055245    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.598061    1.867991   21.117553    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.439911    6.583333   21.080062    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.699614    0.672239    8.173144    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.102762    5.715231    8.131513    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.802551    2.374096   21.218383    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.913003    6.959777   21.044377    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.159168    0.996910    8.101311    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.454369    5.817574    8.011221    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.267581    1.741310   21.240971    ( 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 16:43:50 -4524.170416  -2.00
iter:   2 16:44:46 -4524.109375  -3.12  -2.47
iter:   3 16:45:39 -4523.963907c -3.99  -2.52
iter:   4 16:46:39 -4523.911054c -3.50  -2.64
iter:   5 16:47:40 -4523.904802c -3.81  -2.78
iter:   6 16:49:01 -4523.886412c -4.23  -2.91
iter:   7 16:50:04 -4523.874523c -4.55  -3.09
iter:   8 16:51:10 -4523.876891c -4.84  -3.20
iter:   9 16:52:07 -4523.873330c -4.81  -3.26
iter:  10 16:53:05 -4523.872121c -5.67  -3.48
iter:  11 16:54:03 -4523.872247c -5.64  -3.60
iter:  12 16:55:00 -4523.872434c -5.77  -3.67
iter:  13 16:55:58 -4523.872210c -5.72  -3.80
iter:  14 16:57:07 -4523.871710c -6.13  -4.02c
iter:  15 16:58:05 -4523.871786c -7.10  -4.22c
iter:  16 16:59:02 -4523.871766c -7.33  -4.32c
iter:  17 16:59:59 -4523.871878c -7.03  -4.41c
iter:  18 17:00:56 -4523.871868c -7.78c -4.51c

Converged after 18 iterations.

Dipole moment: (-22.248600, -31.940735, 0.014132) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +530.613228
Potential:     -554.049376
External:        +0.000000
XC:            -4499.486694
Entropy (-ST):   -0.643277
Local:           -0.627388
--------------------------
Free energy:   -4524.193506
Extrapolated:  -4523.871868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.53160    1.71425
  0   338     -0.51205    1.66293
  0   339     -0.34746    0.97508
  0   340     -0.32561    0.86665

  1   337     -0.47585    1.54907
  1   338     -0.38810    1.17643
  1   339     -0.17801    0.29754
  1   340     -0.15823    0.25083


Fermi level: -0.35244

No gap

Forces in eV/Ang:
  0 Cu   -0.02463   -0.13437    0.05760
  1 Cu   -0.01828   -0.09417   -0.07046
  2 Cu   -0.01929   -0.10383   -0.01936
  3 Cu   -0.01741   -0.02725   -0.04338
  4 Cu   -0.00668    0.02817    0.02964
  5 Cu    0.02341    0.02689    0.01304
  6 Cu    0.05545    0.00607    0.11359
  7 Cu    0.00838    0.03071   -0.01211
  8 Cu   -0.01750   -0.01774    0.09831
  9 Cu   -0.02058    0.12143    0.09886
 10 Cu    0.00871   -0.04188    0.01346
 11 Cu   -0.02762   -0.03742   -0.02751
 12 Cu   -0.01103   -0.04128    0.04666
 13 Cu    0.02516   -0.07462   -0.03567
 14 Cu   -0.00101   -0.02622   -0.02375
 15 Cu   -0.01547    0.02282    0.00646
 16 Cu   -0.02072   -0.04354    0.06375
 17 Cu   -0.04543    0.17716   -0.08874
 18 Cu   -0.01923    0.01918    0.05915
 19 Cu   -0.00442    0.00163   -0.14936
 20 Cu    0.04475    0.08607    0.04540
 21 Cu   -0.03496    0.06182    0.00703
 22 Cu    0.01270   -0.02909   -0.03411
 23 Cu    0.00825    0.04029   -0.01471
 24 Cu    0.00119   -0.05575   -0.00147
 25 Cu   -0.00830   -0.03840    0.02664
 26 Cu   -0.03598   -0.04513    0.16326
 27 Cu    0.02532   -0.03835    0.03276
 28 Cu    0.01268   -0.04392    0.07381
 29 Cu    0.01004   -0.04591   -0.03349
 30 Cu   -0.00824    0.15059    0.03667
 31 Cu    0.04098   -0.11755    0.01934
 32 Cu    0.00584    0.01243   -0.05387
 33 Cu    0.03881    0.01293   -0.14517
 34 Cu    0.00188    0.02718   -0.04741
 35 Cu    0.01741   -0.01120   -0.04255
 36 Cu    0.00558    0.02460    0.01110
 37 Cu   -0.01474    0.03123    0.01988
 38 Cu    0.02335   -0.04148    0.00543
 39 Cu   -0.02394    0.05561    0.05089
 40 Cu   -0.00460   -0.02481   -0.09028
 41 Cu    0.05591    0.01611   -0.14012
 42 Cu    0.01785    0.07913    0.01224
 43 Cu   -0.00379   -0.03278   -0.00467
 44 Cu   -0.04821   -0.01902   -0.12038
 45 Cu   -0.01108    0.02485   -0.02615
 46 Cu    0.00150   -0.01886   -0.03527
 47 Cu    0.01853    0.02500    0.03155
 48 Cu   -0.02886   -0.03057    0.02950
 49 Cu    0.02331    0.04966    0.08249
 50 Cu    0.11240   -0.10547   -0.32015
 51 Cu    0.01144    0.11638   -0.13138
 52 Cu   -0.01918   -0.02002   -0.02820
 53 Cu    0.01989    0.06294    0.02447
 54 Cl   -0.33531   -0.35057   -0.07866
 55 Cl    0.23675    0.39721    0.16011
 56 Cl   -0.07496   -0.30586   -0.14511
 57 Cl    0.04209    0.01351    0.04857
 58 Cl    0.11505    0.06206    0.17593
 59 Cl    0.20999   -0.27937    0.06209
 60 Cl   -0.02797   -0.03746   -0.05509
 61 Cl    0.09337    0.34943    0.09020
 62 Cl   -0.17177    0.20992    0.10764
 63 Cl   -0.22500   -0.00029    0.09932
 64 Cl   -0.10524    0.21753   -0.09319
 65 Cl    0.11875   -0.20187    0.09191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.850228    1.904502   10.117714    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.569040    0.495714   11.843161    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190360    0.484563   11.868828    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885862    1.830236   13.703307    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580494    0.535253   15.521635    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189243    0.529161   15.530805    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.911570    1.844004   17.404098    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.565665    0.541243   19.231625    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.179960    0.451964   19.347468    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.543561    3.130601   11.894025    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581354    3.140551   15.518127    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.565034    3.177178   19.220389    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.138186    1.905814   10.036242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809695    0.498228   11.861672    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.106046    1.828241   13.714361    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803584    0.522883   15.536120    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108529    1.815204   17.357923    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809043    0.552101   19.334128    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.477764    1.760361   10.058185    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500599    4.341255    9.884302    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.214801    3.146469   11.896944    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807025    3.147798   11.861620    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504825    1.834405   13.720058    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496593    4.451632   13.690049    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189256    3.142152   15.537123    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805480    3.148522   15.538462    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.482155    1.806244   17.426355    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.472373    4.438019   17.347210    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193307    3.236068   19.371750    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.820291    3.157709   19.108458    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.871194    4.433340   10.126373    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.877373    7.044485    9.896106    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.583568    5.777374   11.883142    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.205500    5.791179   11.814974    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884754    4.446782   13.688240    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889216    7.076445   13.704689    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.590378    5.766513   15.525279    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185309    5.759501   15.518331    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.891836    4.440169   17.386128    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888426    7.097829   17.379283    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.567109    5.697966   19.198540    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.232233    5.831833   19.200167    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123766    4.415221   10.034709    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.122454    7.052373   10.011849    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.780616    5.753099   11.841208    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115739    4.454063   13.711393    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111652    7.061912   13.719252    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.802663    5.761417   15.534805    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.149201    4.449586   17.342065    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125595    7.100398   17.382127    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.859991    5.690719   19.096848    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.513789    7.139206    9.888522    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499990    7.068126   13.707289    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494967    7.108024   17.370394    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.945385    4.696990   21.139079    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.592502    2.876171    8.105641    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.884887    5.124914    7.990362    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.613662    1.875071   21.137166    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.396944    6.498045   21.093853    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.698397    0.609818    8.226861    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.095001    5.701759    8.109661    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.825778    2.529419   21.274660    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.929577    6.997760   21.025731    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.191297    1.110680    8.119607    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.419081    5.887406    7.961450    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.311127    1.678860   21.288378    ( 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 17:02:27 -4525.699215  -1.61
iter:   2 17:03:24 -4530.469844  -2.13  -2.06
iter:   3 17:04:20 -4524.490279  -2.61  -1.82
iter:   4 17:05:22 -4524.220344  -3.49  -2.35
iter:   5 17:06:28 -4524.170471c -3.82  -2.57
iter:   6 17:07:31 -4524.145221c -3.27  -2.66
iter:   7 17:08:40 -4524.133285c -4.18  -2.85
iter:   8 17:09:39 -4524.120109c -4.73  -2.96
iter:   9 17:10:38 -4524.126760c -4.27  -3.05
iter:  10 17:11:37 -4524.124053c -4.44  -3.15
iter:  11 17:12:36 -4524.118428c -5.00  -3.22
iter:  12 17:13:35 -4524.115643c -5.32  -3.52
iter:  13 17:14:34 -4524.116073c -5.95  -3.64
iter:  14 17:15:41 -4524.115602c -5.45  -3.73
iter:  15 17:16:49 -4524.115535c -6.67  -4.02c
iter:  16 17:17:46 -4524.115420c -6.14  -4.06c
iter:  17 17:18:43 -4524.115455c -6.79  -4.24c
iter:  18 17:19:41 -4524.115430c -7.82c -4.35c

Converged after 18 iterations.

Dipole moment: (-25.247545, -32.324204, -0.018579) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +529.302200
Potential:     -553.336041
External:        +0.000000
XC:            -4499.136200
Entropy (-ST):   -0.649917
Local:           -0.620431
--------------------------
Free energy:   -4524.440389
Extrapolated:  -4524.115430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.53868    1.70070
  0   338     -0.51783    1.64367
  0   339     -0.35295    0.94010
  0   340     -0.33528    0.85272

  1   337     -0.47302    1.49327
  1   338     -0.40146    1.18056
  1   339     -0.19187    0.30097
  1   340     -0.18659    0.28772


Fermi level: -0.36495

No gap

Forces in eV/Ang:
  0 Cu   -0.01432    0.04845    0.16174
  1 Cu   -0.01999    0.00166    0.01245
  2 Cu    0.04715    0.02256   -0.06731
  3 Cu   -0.00872   -0.03113   -0.08133
  4 Cu    0.00752    0.01687    0.05618
  5 Cu    0.01213    0.01354    0.01303
  6 Cu    0.03385    0.01944    0.08435
  7 Cu   -0.00727   -0.03825    0.02288
  8 Cu   -0.04328   -0.03861   -0.01148
  9 Cu    0.03976    0.05275   -0.05347
 10 Cu    0.00931   -0.02825    0.01526
 11 Cu   -0.04056    0.01923   -0.02635
 12 Cu   -0.05312   -0.09876    0.00558
 13 Cu   -0.04858    0.02993   -0.07182
 14 Cu   -0.00633   -0.02342   -0.05787
 15 Cu   -0.01671    0.02109    0.01375
 16 Cu    0.02375    0.00566    0.00035
 17 Cu   -0.05677    0.28039   -0.32903
 18 Cu   -0.04012   -0.08273    0.03135
 19 Cu   -0.02217    0.31597    0.14477
 20 Cu   -0.03014    0.03332   -0.09951
 21 Cu   -0.02157    0.01613   -0.04865
 22 Cu    0.00752   -0.03442   -0.07356
 23 Cu    0.01748    0.05963    0.06554
 24 Cu    0.00950   -0.04215   -0.02454
 25 Cu   -0.01656   -0.04682    0.00383
 26 Cu   -0.07663    0.03028    0.07298
 27 Cu    0.02504   -0.01431    0.05930
 28 Cu    0.04771   -0.29520   -0.14664
 29 Cu    0.01852    0.02611    0.20010
 30 Cu   -0.02272   -0.03768   -0.08328
 31 Cu    0.09111   -0.29821    0.37057
 32 Cu   -0.01701    0.01267   -0.01022
 33 Cu    0.07796   -0.03346   -0.09356
 34 Cu    0.01911    0.05291    0.03313
 35 Cu    0.01663   -0.02876   -0.02785
 36 Cu   -0.00652    0.00341    0.05782
 37 Cu    0.00382    0.01767    0.06850
 38 Cu   -0.00046    0.01045    0.04177
 39 Cu    0.04244   -0.05705    0.07804
 40 Cu    0.06034    0.06445   -0.00309
 41 Cu    0.07268    0.04680    0.00394
 42 Cu    0.04004    0.00161    0.03059
 43 Cu    0.00752    0.04705   -0.01332
 44 Cu   -0.05104   -0.03361   -0.11267
 45 Cu   -0.03388    0.04249    0.03205
 46 Cu   -0.00714   -0.02885   -0.05287
 47 Cu    0.01488    0.01997    0.07192
 48 Cu    0.01565   -0.00367    0.03871
 49 Cu    0.02032   -0.02075    0.00757
 50 Cu   -0.01814   -0.01174    0.03514
 51 Cu    0.03332    0.06193    0.01321
 52 Cu   -0.01094   -0.02605   -0.00071
 53 Cu   -0.01766   -0.02435    0.06057
 54 Cl   -0.37826   -0.19766   -0.02969
 55 Cl    0.49622    0.18651   -0.02951
 56 Cl   -0.05027   -0.23670   -0.02039
 57 Cl    0.04599   -0.04359   -0.00908
 58 Cl    0.18135    0.01179   -0.14098
 59 Cl    0.11916    0.00169   -0.27283
 60 Cl   -0.05859    0.00015   -0.01556
 61 Cl    0.04657    0.28483   -0.09157
 62 Cl   -0.21228    0.11351    0.25126
 63 Cl   -0.32815   -0.19411   -0.06167
 64 Cl   -0.16761    0.21671   -0.12122
 65 Cl    0.19841   -0.15257    0.11501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.840876    1.907345   10.170795    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.564459    0.480446   11.829584    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.186915    0.462411   11.865983    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882896    1.822619   13.689862    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580574    0.541358   15.524744    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193798    0.534464   15.529763    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.923198    1.845401   17.428072    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.564197    0.549351   19.245022    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.173407    0.432523   19.398216    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.539012    3.147716   11.908937    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583892    3.132800   15.516689    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.559946    3.166334   19.224398    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.134065    1.907596   10.051814    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812924    0.484303   11.856498    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.104176    1.822003   13.708133    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799366    0.527184   15.535374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.107471    1.809180   17.364951    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.795574    0.597958   19.346777    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.468210    1.756363   10.088328    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498509    4.361359    9.852716    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.219800    3.160450   11.904994    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.802672    3.158899   11.862951    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507584    1.827575   13.709977    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498877    4.462829   13.692827    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189916    3.131193   15.532721    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803075    3.140292   15.541006    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.469905    1.797392   17.458218    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.471385    4.426077   17.339639    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199516    3.212360   19.397124    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.820879    3.145370   19.114212    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.870344    4.453680   10.128091    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.893538    6.986822    9.901690    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.582642    5.781299   11.875511    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.218509    5.795850   11.782601    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887035    4.454954   13.683401    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893932    7.073133   13.698103    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.592323    5.770645   15.527676    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183250    5.764728   15.523950    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.895643    4.431369   17.382773    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884517    7.108498   17.385107    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576994    5.701833   19.195040    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.253662    5.831774   19.177135    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.127301    4.429625   10.031499    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.124205    7.044006    9.997954    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.768375    5.748972   11.812721    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110889    4.461761   13.712908    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111217    7.055926   13.713959    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805977    5.767251   15.543008    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.156228    4.438587   17.329724    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.132909    7.112255   17.394272    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.869524    5.698006   19.081096    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.517866    7.162784    9.838521    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495666    7.062463   13.705418    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500840    7.126352   17.370747    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.838329    4.648841   21.102195    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.672589    2.927989    8.134396    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.868136    4.995750    7.944748    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.629959    1.874591   21.146669    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.388551    6.433494   21.071425    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.712060    0.563737    8.234180    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.082954    5.692879    8.095300    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.846586    2.662957   21.302004    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.916274    7.043195   21.029638    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.176218    1.168979    8.124307    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.374505    5.957725    7.915861    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.365152    1.621603   21.331092    ( 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 17:21:14 -4525.144325  -1.79
iter:   2 17:22:10 -4524.680948  -2.72  -2.25
iter:   3 17:23:13 -4524.456776  -3.83  -2.41
iter:   4 17:24:15 -4524.472706c -4.04  -2.52
iter:   5 17:25:13 -4524.405942c -3.37  -2.55
iter:   6 17:26:10 -4524.342174c -3.71  -2.65
iter:   7 17:27:08 -4524.332164c -4.78  -2.95
iter:   8 17:28:26 -4524.330106c -4.03  -3.02
iter:   9 17:29:34 -4524.325436c -5.09  -3.25
iter:  10 17:30:32 -4524.324929c -4.71  -3.30
iter:  11 17:31:29 -4524.324449c -5.61  -3.41
iter:  12 17:32:27 -4524.322883c -5.41  -3.52
iter:  13 17:33:25 -4524.322782c -5.98  -3.76
iter:  14 17:34:27 -4524.322930c -5.97  -3.82
iter:  15 17:35:24 -4524.322939c -6.86  -3.97
iter:  16 17:36:27 -4524.322951c -6.43  -4.07c
iter:  17 17:37:31 -4524.322915c -6.87  -4.24c
iter:  18 17:38:41 -4524.322946c -7.05  -4.16c
iter:  19 17:39:39 -4524.322925c -7.34  -4.39c
iter:  20 17:40:36 -4524.322931c -7.60c -4.51c

Converged after 20 iterations.

Dipole moment: (-27.733316, -32.506740, -0.001600) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +526.581093
Potential:     -551.402824
External:        +0.000000
XC:            -4498.529930
Entropy (-ST):   -0.678264
Local:           -0.632138
--------------------------
Free energy:   -4524.662063
Extrapolated:  -4524.322931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.57132    1.68721
  0   338     -0.55069    1.62885
  0   339     -0.38179    0.89541
  0   340     -0.36777    0.82669

  1   337     -0.49910    1.44751
  1   338     -0.43563    1.16277
  1   339     -0.24875    0.35297
  1   340     -0.22222    0.28232


Fermi level: -0.40279

No gap

Forces in eV/Ang:
  0 Cu    0.06260    0.03305   -0.11856
  1 Cu   -0.02446    0.04781    0.08275
  2 Cu    0.05727    0.06846   -0.06167
  3 Cu    0.00411   -0.01179   -0.07331
  4 Cu    0.01413   -0.00256    0.04180
  5 Cu   -0.00740   -0.00422    0.00671
  6 Cu   -0.01843    0.00679    0.01139
  7 Cu   -0.04351   -0.08502    0.04252
  8 Cu   -0.04675   -0.00715   -0.09963
  9 Cu    0.00950    0.01298   -0.08544
 10 Cu    0.01810   -0.00955   -0.01073
 11 Cu   -0.02836    0.08969    0.00889
 12 Cu   -0.09414   -0.19021   -0.13905
 13 Cu   -0.06475    0.07712   -0.05941
 14 Cu   -0.00408   -0.00025   -0.06034
 15 Cu   -0.00087   -0.00059    0.01754
 16 Cu    0.02552    0.04815   -0.02781
 17 Cu   -0.01458    0.12761   -0.29123
 18 Cu   -0.05042    0.01441   -0.17528
 19 Cu   -0.05956    0.45891    0.33277
 20 Cu   -0.03123    0.02581   -0.11016
 21 Cu   -0.00245   -0.01667   -0.06170
 22 Cu   -0.00879   -0.00570   -0.07934
 23 Cu    0.01365    0.02709    0.07815
 24 Cu   -0.00075   -0.01189   -0.03124
 25 Cu   -0.01237   -0.03514   -0.02235
 26 Cu   -0.05167    0.08498   -0.04339
 27 Cu    0.04745    0.00250    0.08963
 28 Cu    0.08664   -0.40396   -0.28659
 29 Cu    0.03003    0.19863    0.16729
 30 Cu   -0.02846   -0.23086   -0.18429
 31 Cu    0.01998   -0.04112    0.21317
 32 Cu   -0.03003   -0.01789    0.04067
 33 Cu    0.07698   -0.07951    0.04591
 34 Cu    0.02204    0.03996    0.07842
 35 Cu    0.00286   -0.02380    0.00269
 36 Cu   -0.00330   -0.00350    0.06076
 37 Cu    0.01689   -0.00134    0.08458
 38 Cu   -0.00397    0.03863    0.06916
 39 Cu    0.07224   -0.09667    0.07073
 40 Cu    0.09428    0.11606    0.09041
 41 Cu    0.02997   -0.02274    0.14659
 42 Cu    0.04130   -0.08045   -0.01070
 43 Cu    0.04320    0.08952   -0.06666
 44 Cu   -0.00727   -0.00698   -0.02761
 45 Cu   -0.03035    0.02201    0.05474
 46 Cu   -0.01570   -0.02055   -0.03352
 47 Cu    0.00486    0.01018    0.08264
 48 Cu   -0.00180    0.04428    0.11274
 49 Cu    0.00849   -0.07285   -0.02905
 50 Cu    0.03815   -0.18344   -0.18496
 51 Cu    0.05306    0.07684    0.07871
 52 Cu    0.01203   -0.01334    0.01370
 53 Cu   -0.02464   -0.06978    0.07078
 54 Cl   -0.33933    0.04832   -0.01853
 55 Cl    0.45613   -0.15506   -0.06217
 56 Cl   -0.03064   -0.21614    0.06746
 57 Cl    0.06397   -0.13372   -0.06194
 58 Cl   -0.01228    0.05226    0.10081
 59 Cl    0.07352    0.00259   -0.09498
 60 Cl   -0.08207    0.05558    0.03761
 61 Cl    0.02920    0.29716   -0.08831
 62 Cl   -0.18404    0.07988    0.17477
 63 Cl   -0.16267   -0.02490    0.12134
 64 Cl   -0.20563    0.11724   -0.16518
 65 Cl    0.19757   -0.13493    0.14195

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.831402    1.910224   10.224566    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.559819    0.464979   11.815830    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.183426    0.439971   11.863101    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879892    1.814902   13.676242    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580654    0.547542   15.527893    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198413    0.539835   15.528707    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.934978    1.846817   17.452357    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.562710    0.557563   19.258593    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.166768    0.412830   19.449623    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.534404    3.165053   11.924043    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.586462    3.124949   15.515234    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.554793    3.155349   19.228459    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.129890    1.909401   10.067587    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.816195    0.470198   11.851258    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.102282    1.815685   13.701823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.795094    0.531540   15.534617    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.106400    1.803078   17.372069    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.781931    0.644410   19.359590    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.458532    1.752314   10.118862    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496391    4.381723    9.820720    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.224864    3.174611   11.913148    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798263    3.170144   11.864299    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510380    1.820656   13.699764    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501191    4.474172   13.695640    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190585    3.120091   15.528262    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800638    3.131955   15.543583    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.457497    1.788424   17.490495    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.470384    4.413980   17.331971    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.205805    3.188345   19.422828    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.821475    3.132871   19.120042    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.869483    4.474284   10.129831    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.909913    6.928410    9.907348    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581704    5.785275   11.867780    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.231685    5.800582   11.749808    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889346    4.463233   13.678499    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.898710    7.069778   13.691433    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.594294    5.774830   15.530103    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.181165    5.770024   15.529643    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899500    4.422455   17.379374    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.880556    7.119305   17.391006    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.587008    5.705750   19.191494    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.275370    5.831714   19.153804    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.130881    4.444217   10.028248    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.125978    7.035530    9.983878    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.755976    5.744790   11.783864    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105976    4.469558   13.714443    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110778    7.049863   13.708597    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809333    5.773160   15.551317    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.163346    4.427444   17.317223    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.140319    7.124265   17.406574    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.879180    5.705388   19.065140    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.521996    7.186668    9.787871    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491285    7.056727   13.703522    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.506788    7.144918   17.371104    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.729884    4.600067   21.064832    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.753716    2.980480    8.163524    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.851167    4.864909    7.898541    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.646467    1.874105   21.156296    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.380050    6.368104   21.048706    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.725900    0.517058    8.241594    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.070750    5.683883    8.080752    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.867665    2.798230   21.329703    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.902798    7.089220   21.033595    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.160944    1.228034    8.129067    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.329351    6.028957    7.869681    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.419878    1.563603   21.374361    ( 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 17:42:07 -4525.173126  -1.79
iter:   2 17:43:05 -4524.920548  -2.73  -2.26
iter:   3 17:44:02 -4524.565336  -3.85  -2.37
iter:   4 17:45:04 -4524.600759  -4.20  -2.46
iter:   5 17:46:13 -4524.443105c -3.11  -2.48
iter:   6 17:47:20 -4524.435968c -4.12  -2.64
iter:   7 17:48:24 -4524.376369c -4.31  -2.69
iter:   8 17:49:21 -4524.369568c -4.50  -3.01
iter:   9 17:50:18 -4524.368850c -4.48  -3.09
iter:  10 17:51:14 -4524.367581c -5.14  -3.25
iter:  11 17:52:08 -4524.365935c -5.64  -3.33
iter:  12 17:53:05 -4524.364663c -5.17  -3.46
iter:  13 17:54:05 -4524.365490c -5.65  -3.71
iter:  14 17:55:05 -4524.364897c -5.70  -3.62
iter:  15 17:56:03 -4524.364812c -6.61  -3.90
iter:  16 17:57:06 -4524.364683c -6.30  -4.12c
iter:  17 17:58:04 -4524.364686c -7.76c -4.27c

Converged after 17 iterations.

Dipole moment: (-30.114834, -32.537875, 0.012964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +525.336214
Potential:     -550.656742
External:        +0.000000
XC:            -4498.065266
Entropy (-ST):   -0.721210
Local:           -0.618287
--------------------------
Free energy:   -4524.725291
Extrapolated:  -4524.364686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.61653    1.67378
  0   338     -0.59454    1.60925
  0   339     -0.42197    0.84607
  0   340     -0.41262    0.80079

  1   337     -0.53962    1.40793
  1   338     -0.47501    1.10963
  1   339     -0.34178    0.49494
  1   340     -0.28727    0.32026


Fermi level: -0.45300

No gap

Forces in eV/Ang:
  0 Cu    0.14227    0.02637   -0.40611
  1 Cu   -0.03620    0.07530    0.15613
  2 Cu    0.06164    0.09864   -0.05366
  3 Cu    0.01635    0.00655   -0.06172
  4 Cu    0.01900   -0.02390    0.02386
  5 Cu   -0.02595   -0.02536    0.00338
  6 Cu   -0.07319   -0.00466   -0.05494
  7 Cu   -0.07558   -0.12512    0.06732
  8 Cu   -0.05858    0.02605   -0.17232
  9 Cu   -0.02504   -0.01264   -0.11139
 10 Cu    0.02523    0.00836   -0.03824
 11 Cu   -0.02193    0.15284    0.05083
 12 Cu   -0.12604   -0.26784   -0.27117
 13 Cu   -0.07586    0.11792   -0.04848
 14 Cu    0.00000    0.02174   -0.05702
 15 Cu    0.01625   -0.02241    0.02208
 16 Cu    0.02739    0.09258   -0.05326
 17 Cu    0.02175   -0.04403   -0.22751
 18 Cu   -0.04652    0.11173   -0.36619
 19 Cu   -0.13739    0.68546    0.59071
 20 Cu   -0.03176    0.02928   -0.11871
 21 Cu    0.01828   -0.04111   -0.07138
 22 Cu   -0.02587    0.02016   -0.07742
 23 Cu    0.00797   -0.00657    0.08791
 24 Cu   -0.01039    0.01933   -0.04048
 25 Cu   -0.00598   -0.02311   -0.05003
 26 Cu   -0.03285    0.14280   -0.16363
 27 Cu    0.07200    0.01161    0.12087
 28 Cu    0.16625   -0.54664   -0.42503
 29 Cu    0.03987    0.37519    0.18664
 30 Cu   -0.03636   -0.47865   -0.35330
 31 Cu   -0.05165    0.27207    0.01146
 32 Cu   -0.05070   -0.05074    0.09968
 33 Cu    0.09686   -0.13476    0.21010
 34 Cu    0.02335    0.02805    0.12405
 35 Cu   -0.01189   -0.01990    0.03205
 36 Cu   -0.00074   -0.00847    0.05543
 37 Cu    0.02960   -0.01739    0.09209
 38 Cu   -0.00724    0.06080    0.09410
 39 Cu    0.10151   -0.13243    0.06699
 40 Cu    0.12131    0.16304    0.17836
 41 Cu   -0.03146   -0.09598    0.28421
 42 Cu    0.04272   -0.15692   -0.06210
 43 Cu    0.07549    0.12527   -0.12832
 44 Cu    0.03935    0.01820    0.05136
 45 Cu   -0.02354    0.00130    0.07377
 46 Cu   -0.02145   -0.01020   -0.01319
 47 Cu   -0.00489    0.00231    0.09151
 48 Cu   -0.02188    0.08558    0.18740
 49 Cu   -0.00272   -0.11989   -0.06327
 50 Cu    0.10641   -0.34400   -0.43146
 51 Cu    0.07758    0.10249    0.13896
 52 Cu    0.03295    0.00450    0.02296
 53 Cu   -0.02479   -0.10432    0.08086
 54 Cl   -0.30391    0.37001    0.00993
 55 Cl    0.43984   -0.60867   -0.20438
 56 Cl    0.01972   -0.19154    0.26229
 57 Cl    0.05170   -0.24962   -0.13388
 58 Cl   -0.20013    0.12128    0.37111
 59 Cl    0.02598    0.03730    0.11463
 60 Cl   -0.08807    0.13579    0.11827
 61 Cl   -0.00929    0.32613   -0.17310
 62 Cl   -0.13335   -0.01000    0.08307
 63 Cl   -0.02621    0.10831    0.35721
 64 Cl   -0.25447   -0.01477   -0.21315
 65 Cl    0.20021   -0.08572    0.16365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.834792    1.914877   10.238993    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552447    0.457563   11.816598    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185193    0.428970   11.854630    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878637    1.808695   13.658474    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582354    0.550657   15.533700    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200126    0.542103   15.528775    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.938841    1.847808   17.470513    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.554965    0.555429   19.276646    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.155409    0.396249   19.477970    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.528029    3.179967   11.926777    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.590787    3.118884   15.511501    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.547657    3.157223   19.236903    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115946    1.886348   10.060290    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812955    0.468038   11.841171    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.100836    1.812048   13.690650    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.792912    0.533279   15.536598    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.107187    1.805730   17.376045    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.771746    0.680756   19.347916    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.445970    1.760842   10.109414    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.481877    4.465681    9.846293    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.227217    3.190635   11.908778    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795421    3.177080   11.858133    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510410    1.816327   13.683397    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.504001    4.483686   13.705857    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190246    3.111998   15.521173    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.798120    3.122376   15.542069    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.444078    1.793607   17.506387    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.474699    4.402638   17.336448    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.226588    3.114676   19.406664    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.826187    3.151997   19.145071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864867    4.452530   10.095731    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.920136    6.900961    9.916313    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576188    5.784099   11.868415    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.252271    5.791686   11.738837    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.893484    4.473305   13.685066    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.901696    7.064924   13.687986    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.595687    5.777868   15.537747    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.182058    5.773226   15.543477    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.903342    4.418959   17.385214    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884898    7.117830   17.403551    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.606916    5.728520   19.207675    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.291451    5.819582   19.165664    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.138547    4.444501   10.019787    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.134206    7.037341    9.960262    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.748678    5.742427   11.761624    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.099529    4.476502   13.721781    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108519    7.043698   13.701904    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812013    5.778675   15.567141    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.167996    4.422800   17.321753    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.147156    7.125727   17.413094    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.895171    5.689944   19.024242    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.532413    7.217409    9.758370    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490473    7.052144   13.703362    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.510648    7.152382   17.379723    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.608759    4.583605   21.029879    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.864702    2.981746    8.170463    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.836156    4.745425    7.887788    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.664674    1.850670   21.148924    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.367503    6.331452   21.051307    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.753611    0.467162    8.253430    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.053143    5.689077    8.082384    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.886845    2.932893   21.332429    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.867364    7.139622   21.040031    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.131706    1.270335    8.160328    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.267740    6.090181    7.815700    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.483916    1.506251   21.421301    ( 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 17:59:34 -4525.789235  -1.79
iter:   2 18:00:31 -4525.162561  -2.56  -2.15
iter:   3 18:01:27 -4524.851739  -3.83  -2.35
iter:   4 18:02:22 -4524.723479  -3.24  -2.49
iter:   5 18:03:18 -4524.705253c -4.19  -2.69
iter:   6 18:04:14 -4524.693846c -5.00  -2.83
iter:   7 18:05:13 -4524.695261c -4.39  -2.91
iter:   8 18:06:10 -4524.684350c -4.17  -2.93
iter:   9 18:07:06 -4524.686352c -4.75  -3.14
iter:  10 18:08:03 -4524.680571c -5.23  -3.18
iter:  11 18:08:59 -4524.677490c -5.29  -3.34
iter:  12 18:09:55 -4524.677442c -6.14  -3.68
iter:  13 18:10:51 -4524.677648c -5.54  -3.69
iter:  14 18:11:48 -4524.677494c -6.09  -3.79
iter:  15 18:12:54 -4524.677325c -6.57  -4.13c
iter:  16 18:13:58 -4524.677322c -6.92  -4.19c
iter:  17 18:14:56 -4524.677236c -6.53  -4.22c
iter:  18 18:15:58 -4524.677227c -7.39  -4.29c
iter:  19 18:16:55 -4524.677202c -7.31  -4.37c
iter:  20 18:17:53 -4524.677200c -6.64  -4.42c
iter:  21 18:18:50 -4524.677223c -7.97c -4.50c

Converged after 21 iterations.

Dipole moment: (-33.261890, -32.600716, -0.003400) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +521.202456
Potential:     -547.496357
External:        +0.000000
XC:            -4497.366181
Entropy (-ST):   -0.760615
Local:           -0.636834
--------------------------
Free energy:   -4525.057531
Extrapolated:  -4524.677223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66109    1.65315
  0   338     -0.64271    1.59726
  0   339     -0.47117    0.83274
  0   340     -0.46092    0.78338

  1   337     -0.59397    1.41791
  1   338     -0.51136    1.03209
  1   339     -0.44450    0.70669
  1   340     -0.39417    0.49660


Fermi level: -0.50494

No gap

Forces in eV/Ang:
  0 Cu    0.04486    0.07452   -0.15372
  1 Cu   -0.00676    0.09777    0.12809
  2 Cu    0.06408    0.13805   -0.05879
  3 Cu    0.02267    0.03363   -0.03607
  4 Cu    0.01102   -0.03646   -0.00322
  5 Cu   -0.03181   -0.03055   -0.00275
  6 Cu   -0.15211   -0.03517   -0.13140
  7 Cu   -0.08814   -0.16991    0.00901
  8 Cu   -0.04372   -0.00347   -0.08014
  9 Cu   -0.01729   -0.06962   -0.13482
 10 Cu    0.00959    0.03189   -0.02692
 11 Cu    0.02878    0.18002    0.11756
 12 Cu   -0.08489   -0.15091   -0.22823
 13 Cu   -0.09071    0.11188   -0.03184
 14 Cu   -0.00134    0.03242   -0.02581
 15 Cu    0.03147   -0.03307    0.01532
 16 Cu    0.00874    0.10642   -0.03506
 17 Cu    0.02748   -0.16256   -0.13376
 18 Cu   -0.02264    0.18793   -0.38909
 19 Cu   -0.06919    0.21312   -0.01927
 20 Cu   -0.04399   -0.00177   -0.08489
 21 Cu    0.02744   -0.06405   -0.07569
 22 Cu   -0.03426    0.03459   -0.04195
 23 Cu    0.01164   -0.05502    0.06388
 24 Cu   -0.01630    0.04472   -0.02005
 25 Cu    0.01331    0.00579   -0.05042
 26 Cu    0.06342    0.11596   -0.25706
 27 Cu    0.02321    0.01177    0.06394
 28 Cu    0.08249   -0.24704   -0.01772
 29 Cu    0.02762    0.34284   -0.01427
 30 Cu   -0.02133   -0.42120   -0.12390
 31 Cu   -0.02531    0.24762    0.06218
 32 Cu    0.01156   -0.08389    0.03281
 33 Cu   -0.08217   -0.09961    0.24593
 34 Cu    0.00233   -0.01624    0.10413
 35 Cu   -0.03051    0.00067    0.04701
 36 Cu    0.00206   -0.01567    0.04712
 37 Cu    0.03961   -0.02477    0.07805
 38 Cu   -0.00871    0.06969    0.09429
 39 Cu    0.11294   -0.11165    0.03636
 40 Cu    0.10438    0.09383    0.19623
 41 Cu    0.00455   -0.11321    0.30549
 42 Cu   -0.00228   -0.20668   -0.10576
 43 Cu    0.08420    0.13341   -0.08885
 44 Cu    0.15449    0.07169    0.14294
 45 Cu   -0.00264   -0.03355    0.05850
 46 Cu   -0.01628    0.02041    0.02366
 47 Cu   -0.01018   -0.01632    0.07001
 48 Cu    0.05418    0.04991    0.09285
 49 Cu    0.02211   -0.07515   -0.09225
 50 Cu   -0.00820   -0.12444    0.02033
 51 Cu    0.04927   -0.00967    0.06127
 52 Cu    0.04703    0.02652    0.03481
 53 Cu   -0.05269   -0.12337    0.08759
 54 Cl   -0.18475    0.10671   -0.27138
 55 Cl    0.25451   -0.17982    0.27611
 56 Cl    0.05207   -0.22995    0.13568
 57 Cl    0.03184   -0.34242   -0.13702
 58 Cl   -0.26466    0.10090   -0.01105
 59 Cl   -0.06276    0.05252   -0.04952
 60 Cl   -0.11383    0.23806    0.15473
 61 Cl   -0.01684    0.35105   -0.04228
 62 Cl   -0.05707   -0.00906    0.09069
 63 Cl    0.16937    0.03724    0.08920
 64 Cl   -0.21079   -0.09647   -0.06224
 65 Cl    0.17112    0.02472    0.04539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.838406    1.919836   10.254367    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.544590    0.449660   11.817417    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.187077    0.417246   11.845602    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877299    1.802080   13.639538    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584166    0.553977   15.539889    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.201950    0.544519   15.528847    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.942957    1.848864   17.489862    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.546713    0.553154   19.295886    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.143303    0.378578   19.508180    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.521235    3.195861   11.929692    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.595397    3.112421   15.507524    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.540054    3.159219   19.245902    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.101086    1.861781   10.052515    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809502    0.465736   11.830421    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.099294    1.808172   13.678744    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.790586    0.535131   15.538710    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108026    1.808556   17.380282    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.760891    0.719490   19.335476    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.432583    1.769930   10.099345    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.466411    4.555153    9.873545    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.229725    3.207710   11.904120    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.792393    3.184471   11.851562    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510443    1.811714   13.665955    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.506995    4.493826   13.716745    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189884    3.103372   15.513617    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.795437    3.112168   15.540456    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.429777    1.799131   17.523322    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.479298    4.390550   17.341219    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.248736    3.036169   19.389439    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.831209    3.172380   19.171745    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.859948    4.429347   10.059391    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.931030    6.871708    9.925868    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.570310    5.782845   11.869092    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.274209    5.782207   11.727145    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.897894    4.484039   13.692064    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.904878    7.059751   13.684314    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.597172    5.781106   15.545894    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183010    5.776638   15.558219    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.907436    4.415234   17.391438    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889525    7.116258   17.416919    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.628132    5.752785   19.224918    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.308588    5.806654   19.178304    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.146716    4.444803   10.010771    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.142973    7.039272    9.935096    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.740900    5.739909   11.737923    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.092660    4.483903   13.729600    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106112    7.037128   13.694772    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.814869    5.784552   15.584004    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.172952    4.417852   17.326581    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.154443    7.127285   17.420043    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.912212    5.673486   18.980658    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.543513    7.250170    9.726932    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489607    7.047259   13.703192    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.514761    7.160335   17.388907    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.479678    4.566062   20.992630    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.982977    2.983095    8.177858    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.820159    4.618093    7.876329    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.684078    1.825697   21.141068    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.354133    6.292391   21.054078    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.783142    0.413988    8.266043    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.034380    5.694613    8.084124    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.907284    3.076403   21.335335    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.829603    7.193336   21.046890    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.100549    1.315415    8.193642    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.202083    6.155428    7.758174    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.552161    1.445130   21.471325    ( 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 18:20:22 -4526.023987  -1.74
iter:   2 18:21:20 -4525.393002  -2.49  -2.12
iter:   3 18:22:14 -4525.004117  -3.77  -2.34
iter:   4 18:23:11 -4524.840524  -3.18  -2.47
iter:   5 18:24:09 -4524.871162c -3.71  -2.61
iter:   6 18:25:06 -4524.791119c -4.26  -2.60
iter:   7 18:26:04 -4524.783392c -4.31  -2.88
iter:   8 18:27:01 -4524.785967c -4.03  -2.93
iter:   9 18:27:59 -4524.782839c -4.73  -3.06
iter:  10 18:28:59 -4524.774207c -4.57  -3.19
iter:  11 18:30:02 -4524.772455c -5.58  -3.24
iter:  12 18:31:08 -4524.771912c -5.99  -3.56
iter:  13 18:32:08 -4524.772025c -5.49  -3.67
iter:  14 18:33:06 -4524.772148c -5.57  -3.71
iter:  15 18:34:07 -4524.771507c -5.51  -3.86
iter:  16 18:35:05 -4524.771682c -6.53  -4.02c
iter:  17 18:36:05 -4524.771620c -7.09  -4.21c
iter:  18 18:37:17 -4524.771707c -6.48  -4.32c
iter:  19 18:38:17 -4524.771611c -7.68c -4.43c

Converged after 19 iterations.

Dipole moment: (-36.546427, -32.484144, -0.013191) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +519.547836
Potential:     -546.327134
External:        +0.000000
XC:            -4496.958964
Entropy (-ST):   -0.791216
Local:           -0.637740
--------------------------
Free energy:   -4525.167219
Extrapolated:  -4524.771611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.70816    1.64148
  0   338     -0.69422    1.59863
  0   339     -0.56390    1.03937
  0   340     -0.51236    0.78510

  1   337     -0.65894    1.47353
  1   338     -0.55540    0.99691
  1   339     -0.53238    0.88236
  1   340     -0.48943    0.67883


Fermi level: -0.55602

No gap

Forces in eV/Ang:
  0 Cu   -0.05558    0.12061    0.16812
  1 Cu    0.02484    0.11471    0.09542
  2 Cu    0.06412    0.16690   -0.06626
  3 Cu    0.02875    0.06269   -0.00550
  4 Cu    0.00283   -0.05206   -0.03108
  5 Cu   -0.03725   -0.03812   -0.00574
  6 Cu   -0.24844   -0.07289   -0.21604
  7 Cu   -0.10401   -0.23440   -0.08814
  8 Cu   -0.03109   -0.04864    0.03788
  9 Cu   -0.00562   -0.12018   -0.15578
 10 Cu   -0.00573    0.05747   -0.01893
 11 Cu    0.07493    0.20083    0.17367
 12 Cu   -0.05160   -0.03733   -0.19973
 13 Cu   -0.10667    0.10043   -0.01289
 14 Cu   -0.00211    0.04322    0.01067
 15 Cu    0.04759   -0.04598    0.00511
 16 Cu   -0.00479    0.12158   -0.01630
 17 Cu    0.03609   -0.29563   -0.03487
 18 Cu    0.01248    0.25479   -0.42044
 19 Cu    0.01580   -0.18748   -0.55357
 20 Cu   -0.05697   -0.03055   -0.05078
 21 Cu    0.03638   -0.08426   -0.07512
 22 Cu   -0.04323    0.05010   -0.00131
 23 Cu    0.01362   -0.10652    0.04342
 24 Cu   -0.02143    0.07218   -0.00206
 25 Cu    0.03186    0.03561   -0.05014
 26 Cu    0.17994    0.06289   -0.40946
 27 Cu   -0.03087    0.00371    0.00391
 28 Cu   -0.02502    0.05311    0.38163
 29 Cu    0.00714    0.28188   -0.22912
 30 Cu    0.00337   -0.34862    0.12161
 31 Cu    0.00609    0.20516    0.13070
 32 Cu    0.06302   -0.11215   -0.02954
 33 Cu   -0.29634   -0.02136    0.35346
 34 Cu   -0.01700   -0.06259    0.08457
 35 Cu   -0.04980    0.02251    0.06869
 36 Cu    0.00416   -0.02227    0.03588
 37 Cu    0.04981   -0.03161    0.06031
 38 Cu   -0.00863    0.07580    0.08784
 39 Cu    0.12659   -0.08624    0.00532
 40 Cu    0.07747    0.03765    0.22431
 41 Cu    0.03958   -0.12655    0.33653
 42 Cu   -0.04952   -0.25136   -0.14566
 43 Cu    0.09094    0.14822   -0.03959
 44 Cu    0.30884    0.14304    0.26418
 45 Cu    0.01795   -0.07220    0.04817
 46 Cu   -0.01161    0.05459    0.06347
 47 Cu   -0.01509   -0.03537    0.04535
 48 Cu    0.14625   -0.01158   -0.02612
 49 Cu    0.05206   -0.01779   -0.12156
 50 Cu   -0.12390    0.10386    0.43494
 51 Cu    0.02199   -0.12347   -0.04152
 52 Cu    0.06009    0.05154    0.04554
 53 Cu   -0.07785   -0.13300    0.09740
 54 Cl   -0.01706   -0.06697   -0.53074
 55 Cl    0.05205    0.09490    0.65199
 56 Cl    0.10123   -0.22145   -0.01438
 57 Cl   -0.01559   -0.39438   -0.09534
 58 Cl   -0.32668    0.14408   -0.35425
 59 Cl   -0.17505    0.10335   -0.17971
 60 Cl   -0.12577    0.33649    0.17741
 61 Cl   -0.01482    0.31844    0.11223
 62 Cl    0.05940   -0.06708    0.05039
 63 Cl    0.34505   -0.06039   -0.21383
 64 Cl   -0.14740   -0.16545    0.10425
 65 Cl    0.10459    0.14986   -0.09439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.837084    1.936345   10.276883    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.541766    0.457042   11.827947    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195592    0.428213   11.831845    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879402    1.804250   13.627235    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585760    0.550696   15.540913    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199134    0.542096   15.528203    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921384    1.842624   17.481313    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.531091    0.527349   19.298002    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.132781    0.365748   19.524961    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.516758    3.193425   11.914159    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.598173    3.114224   15.502470    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.541969    3.182278   19.267073    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.086141    1.841185   10.028126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.795984    0.475760   11.820720    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.098221    1.810283   13.672103    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.793956    0.531778   15.540772    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.107356    1.821414   17.382669    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.757980    0.717260   19.316045    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.425066    1.796506   10.054212    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457126    4.600257    9.846037    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.225352    3.214937   11.893902    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794025    3.180230   11.838906    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506052    1.813932   13.654562    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.510289    4.489818   13.728791    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187329    3.105316   15.507960    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.796680    3.109141   15.533549    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.438542    1.809107   17.494711    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.480452    4.385330   17.347666    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.261484    2.986019   19.407737    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.835686    3.214185   19.170519    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.856579    4.377318   10.044955    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.937665    6.876112    9.946607    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572309    5.771135   11.867046    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.260557    5.772812   11.755192    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.899180    4.484882   13.706226    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.901877    7.058411   13.689091    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.598331    5.780649   15.554706    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188797    5.775422   15.573718    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.908579    4.421424   17.406081    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.905589    7.105484   17.428254    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.647725    5.767071   19.250164    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.322216    5.791088   19.213132    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.147727    4.419308    9.991575    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.157636    7.056759    9.915912    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.765638    5.751899   11.748659    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.089898    4.481506   13.739991    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.103360    7.038187   13.696338    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.815016    5.784581   15.599242    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.189091    4.417193   17.332434    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.163888    7.124682   17.413652    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.914614    5.661976   18.978019    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.552906    7.258015    9.707354    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495167    7.049174   13.707900    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.509032    7.150121   17.406377    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.398075    4.548205   20.928201    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.064151    2.989210    8.236848    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.819651    4.524077    7.872797    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.693825    1.770437   21.125911    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.316958    6.295350   21.037979    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.788938    0.389480    8.253970    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.010733    5.731584    8.103640    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.918866    3.192134   21.342186    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.807170    7.224182   21.066128    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.108658    1.328647    8.195294    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.146773    6.181988    7.732578    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.603939    1.420369   21.493032    ( 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 18:39:41 -4526.611868  -1.80
iter:   2 18:40:32 -4527.977591  -2.33  -2.07
iter:   3 18:41:38 -4525.864093  -2.81  -2.04
iter:   4 18:42:34 -4525.369777  -3.75  -2.26
iter:   5 18:43:30 -4525.177710  -3.24  -2.44
iter:   6 18:44:26 -4525.110223c -3.55  -2.55
iter:   7 18:45:22 -4525.113441c -4.02  -2.79
iter:   8 18:46:25 -4525.113194c -5.00  -2.83
iter:   9 18:47:21 -4525.112694c -4.54  -2.84
iter:  10 18:48:24 -4525.103300c -5.20  -2.89
iter:  11 18:49:20 -4525.097007c -4.74  -2.97
iter:  12 18:50:26 -4525.095932c -5.16  -3.14
iter:  13 18:51:35 -4525.088590c -4.52  -3.26
iter:  14 18:53:05 -4525.087889c -5.41  -3.42
iter:  15 18:54:13 -4525.086811c -5.47  -3.56
iter:  16 18:55:18 -4525.086386c -6.82  -3.86
iter:  17 18:56:15 -4525.085948c -5.88  -3.98
iter:  18 18:57:15 -4525.086058c -6.66  -4.11c
iter:  19 18:58:12 -4525.086077c -7.25  -4.18c
iter:  20 18:59:09 -4525.086237c -6.33  -4.23c
iter:  21 19:00:07 -4525.086162c -7.63c -4.28c

Converged after 21 iterations.

Dipole moment: (-39.433892, -32.567488, -0.018790) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +519.899274
Potential:     -546.740057
External:        +0.000000
XC:            -4497.214628
Entropy (-ST):   -0.791835
Local:           -0.634833
--------------------------
Free energy:   -4525.482079
Extrapolated:  -4525.086162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.71170    1.63741
  0   338     -0.69393    1.58165
  0   339     -0.61596    1.26839
  0   340     -0.54357    0.91336

  1   337     -0.67407    1.51215
  1   338     -0.57947    1.09238
  1   339     -0.53243    0.85843
  1   340     -0.50578    0.73100


Fermi level: -0.56094

No gap

Forces in eV/Ang:
  0 Cu   -0.07905   -0.21573   -0.07357
  1 Cu    0.01860    0.04338    0.03810
  2 Cu    0.04634    0.13914   -0.05526
  3 Cu    0.01634    0.05850    0.03565
  4 Cu   -0.01075   -0.03479   -0.03475
  5 Cu   -0.03423   -0.02420    0.01627
  6 Cu   -0.14375   -0.03635   -0.14489
  7 Cu   -0.09015   -0.16528   -0.18620
  8 Cu   -0.00198    0.00014    0.04517
  9 Cu   -0.07303   -0.06998    0.00551
 10 Cu   -0.01519    0.03345    0.01588
 11 Cu    0.06796    0.02891    0.21065
 12 Cu    0.02882   -0.00456   -0.12279
 13 Cu   -0.06234    0.03742    0.00751
 14 Cu   -0.00776    0.02886    0.03851
 15 Cu    0.05435   -0.02270   -0.00877
 16 Cu    0.00851    0.06395    0.00891
 17 Cu   -0.01217   -0.19625   -0.00821
 18 Cu   -0.11328    0.02499   -0.05684
 19 Cu   -0.02402   -0.08271   -0.40579
 20 Cu    0.04484   -0.00896    0.04063
 21 Cu   -0.00620   -0.02532   -0.04237
 22 Cu   -0.02551    0.04363    0.05782
 23 Cu    0.01203   -0.07708   -0.03396
 24 Cu   -0.01840    0.04897    0.04721
 25 Cu    0.03414    0.04421   -0.00605
 26 Cu    0.11182    0.02076   -0.27459
 27 Cu   -0.06558    0.00955   -0.04228
 28 Cu    0.02368    0.01232    0.32120
 29 Cu   -0.01989   -0.09546   -0.11172
 30 Cu    0.03635    0.09548    0.16263
 31 Cu    0.03961    0.07207    0.11051
 32 Cu    0.05378   -0.06943   -0.05626
 33 Cu   -0.17770    0.00437    0.21393
 34 Cu   -0.03669   -0.07290    0.01296
 35 Cu   -0.05468    0.03030    0.04096
 36 Cu    0.01878   -0.01437    0.00103
 37 Cu    0.03452   -0.02672   -0.00921
 38 Cu    0.03579    0.01855    0.04681
 39 Cu    0.05531   -0.03154   -0.03989
 40 Cu   -0.01409    0.06284    0.17450
 41 Cu    0.12049   -0.03954    0.15520
 42 Cu   -0.06173   -0.10706   -0.14304
 43 Cu    0.08045    0.15671    0.11563
 44 Cu    0.16390    0.06639    0.16925
 45 Cu    0.04646   -0.06016   -0.02170
 46 Cu    0.01861    0.04965    0.05545
 47 Cu   -0.00360   -0.03778    0.00802
 48 Cu    0.11231    0.00707   -0.06975
 49 Cu    0.01907   -0.01002   -0.03913
 50 Cu   -0.01902    0.26924    0.38859
 51 Cu    0.00476   -0.10378   -0.04719
 52 Cu    0.04357    0.03601    0.00944
 53 Cu   -0.02283   -0.10246    0.04226
 54 Cl   -0.06806   -0.13136   -0.27424
 55 Cl    0.08010    0.24778    0.26666
 56 Cl    0.03730   -0.19222   -0.06325
 57 Cl   -0.09843   -0.29803   -0.03639
 58 Cl   -0.41078    0.24504   -0.29720
 59 Cl   -0.16645    0.01594   -0.19627
 60 Cl   -0.03284    0.29623    0.11191
 61 Cl    0.06616    0.25355    0.02398
 62 Cl    0.10320   -0.11924    0.03009
 63 Cl    0.39560   -0.15626   -0.07771
 64 Cl   -0.14338   -0.18920    0.16294
 65 Cl    0.06280    0.26254   -0.17670

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.835698    1.953662   10.300502    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.538803    0.464786   11.838993    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.204524    0.439716   11.817414    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881607    1.806527   13.614329    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.587433    0.547254   15.541988    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196180    0.539554   15.527527    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.898754    1.836078   17.472345    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.514704    0.500279   19.300221    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.121744    0.352290   19.542565    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.512061    3.190870   11.897865    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.601085    3.116115   15.497168    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.543978    3.206466   19.289282    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.070463    1.819580   10.002542    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.781805    0.486275   11.810544    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.097095    1.812496   13.665136    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.797490    0.528260   15.542936    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.106653    1.834902   17.385173    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.754926    0.714922   19.295662    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.417181    1.824383   10.006868    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.447387    4.647570    9.817181    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.220765    3.222518   11.883184    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795737    3.175781   11.825630    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501447    1.816259   13.642611    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.513745    4.485614   13.741427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184649    3.107354   15.502026    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.797985    3.105965   15.526304    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.447736    1.819573   17.464698    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481663    4.379854   17.354429    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.274857    2.933412   19.426932    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.840383    3.258037   19.169233    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.853044    4.322741   10.029812    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.944624    6.880732    9.968362    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574405    5.758851   11.864901    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.246237    5.762956   11.784612    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.900529    4.485766   13.721081    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.898728    7.057006   13.694102    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.599546    5.780171   15.563950    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.194867    5.774147   15.589977    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.909778    4.427917   17.421442    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.922439    7.094182   17.440144    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.668279    5.782056   19.276646    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.336511    5.774760   19.249667    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.148787    4.392565    9.971438    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.173018    7.075103    9.895787    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791587    5.764476   11.759921    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.087001    4.478991   13.750891    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.100474    7.039299   13.697980    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.815169    5.784611   15.615227    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.206021    4.416502   17.338574    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.173797    7.121952   17.406948    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.917133    5.649902   18.975249    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.562759    7.266245    9.686816    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501000    7.051183   13.712839    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503022    7.139406   17.424702    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.312474    4.529474   20.860616    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.149300    2.995623    8.298728    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.819117    4.425455    7.869092    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.704049    1.712470   21.110011    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.277963    6.298454   21.021091    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.795018    0.363772    8.241306    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.985929    5.770366    8.124112    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.931015    3.313535   21.349372    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.783637    7.256539   21.086309    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.117165    1.342526    8.197028    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.088754    6.209850    7.705728    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.658253    1.394394   21.515802    ( 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 19:01:34 -4527.107789  -1.74
iter:   2 19:02:30 -4529.667653  -2.19  -2.02
iter:   3 19:03:27 -4526.146119  -2.64  -1.94
iter:   4 19:04:29 -4525.524121  -3.57  -2.24
iter:   5 19:05:32 -4525.278297  -3.26  -2.42
iter:   6 19:06:35 -4525.247680c -3.42  -2.61
iter:   7 19:07:42 -4525.203893c -4.01  -2.70
iter:   8 19:08:49 -4525.228982c -4.46  -2.85
iter:   9 19:09:53 -4525.197272c -4.77  -2.80
iter:  10 19:10:50 -4525.199311c -4.50  -3.03
iter:  11 19:11:47 -4525.221774c -4.77  -3.02
iter:  12 19:12:44 -4525.206050c -4.73  -2.95
iter:  13 19:13:41 -4525.203368c -5.33  -3.26
iter:  14 19:14:38 -4525.191389c -5.16  -3.15
iter:  15 19:15:43 -4525.190690c -5.08  -3.55
iter:  16 19:16:41 -4525.190551c -5.53  -3.46
iter:  17 19:17:53 -4525.189138c -6.44  -3.72
iter:  18 19:18:58 -4525.189279c -6.81  -3.97
iter:  19 19:19:58 -4525.189153c -7.02  -4.01c
iter:  20 19:20:56 -4525.189712c -6.18  -4.07c
iter:  21 19:22:00 -4525.189100c -6.62  -4.23c
iter:  22 19:23:04 -4525.189172c -7.70c -4.50c

Converged after 22 iterations.

Dipole moment: (-42.096022, -32.485801, -0.025943) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +522.990212
Potential:     -549.282850
External:        +0.000000
XC:            -4497.851209
Entropy (-ST):   -0.779429
Local:           -0.655611
--------------------------
Free energy:   -4525.578887
Extrapolated:  -4525.189172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.74292    1.72950
  0   338     -0.68823    1.57449
  0   339     -0.64597    1.41607
  0   340     -0.55972    1.01167

  1   337     -0.67823    1.54004
  1   338     -0.58973    1.16033
  1   339     -0.52483    0.83864
  1   340     -0.49845    0.71354


Fermi level: -0.55739

No gap

Forces in eV/Ang:
  0 Cu   -0.09394   -0.63681   -0.29978
  1 Cu    0.01111   -0.01667   -0.02212
  2 Cu    0.02427    0.11678   -0.05501
  3 Cu    0.00443    0.06100    0.07606
  4 Cu   -0.02914   -0.02140   -0.04164
  5 Cu   -0.03010   -0.00984    0.03515
  6 Cu   -0.04371    0.00211   -0.07464
  7 Cu   -0.08172   -0.13511   -0.32036
  8 Cu    0.02259    0.03291    0.05801
  9 Cu   -0.15848   -0.01758    0.18024
 10 Cu   -0.02633    0.01051    0.04578
 11 Cu    0.04149   -0.13853    0.21981
 12 Cu    0.11548    0.02487   -0.03563
 13 Cu   -0.01351   -0.01450    0.02573
 14 Cu   -0.01279    0.01726    0.06696
 15 Cu    0.06632   -0.00249   -0.03024
 16 Cu    0.01969    0.01299    0.03364
 17 Cu   -0.05634   -0.12397    0.01599
 18 Cu   -0.32811   -0.27188    0.39214
 19 Cu   -0.08196    0.00965   -0.27511
 20 Cu    0.15817    0.00921    0.13974
 21 Cu   -0.04721    0.02373   -0.00900
 22 Cu   -0.00911    0.04034    0.11003
 23 Cu    0.00744   -0.05079   -0.10149
 24 Cu   -0.01625    0.02715    0.09229
 25 Cu    0.03876    0.05322    0.03480
 26 Cu    0.04868   -0.02102   -0.14861
 27 Cu   -0.10816    0.02478   -0.09138
 28 Cu    0.08160   -0.01997    0.26890
 29 Cu   -0.04367   -0.49434    0.02846
 30 Cu    0.06733    0.56519    0.19558
 31 Cu    0.07075   -0.02237    0.09369
 32 Cu    0.04776   -0.03480   -0.08022
 33 Cu   -0.06863    0.03321    0.08602
 34 Cu   -0.05719   -0.08487   -0.04867
 35 Cu   -0.06202    0.04168    0.02976
 36 Cu    0.03552   -0.00901   -0.03036
 37 Cu    0.01935   -0.02399   -0.06971
 38 Cu    0.08347   -0.03135    0.00125
 39 Cu   -0.02285    0.00858   -0.08998
 40 Cu   -0.12229    0.12007    0.10611
 41 Cu    0.22266    0.05366   -0.02512
 42 Cu   -0.06486    0.02107   -0.13464
 43 Cu    0.08291    0.22779    0.32778
 44 Cu    0.03119   -0.01230    0.07490
 45 Cu    0.07859   -0.05046   -0.08340
 46 Cu    0.05530    0.05078    0.05935
 47 Cu    0.00771   -0.04414   -0.02090
 48 Cu    0.08219    0.03084   -0.11718
 49 Cu   -0.01451   -0.00921    0.04552
 50 Cu    0.08818    0.48716    0.33241
 51 Cu   -0.01025   -0.06541   -0.06767
 52 Cu    0.02345    0.02253   -0.01593
 53 Cu    0.03785   -0.07561   -0.00744
 54 Cl   -0.08721   -0.22964    0.02603
 55 Cl    0.18385    0.50290   -0.23391
 56 Cl   -0.03634   -0.12585   -0.15460
 57 Cl   -0.16964   -0.11144    0.08134
 58 Cl   -0.49064    0.34165   -0.25043
 59 Cl   -0.18866   -0.03461   -0.20899
 60 Cl    0.05829    0.15916   -0.04325
 61 Cl    0.16543    0.10439   -0.07367
 62 Cl    0.19155   -0.22763   -0.02516
 63 Cl    0.43892   -0.24498    0.07046
 64 Cl   -0.10369   -0.22066    0.22681
 65 Cl   -0.03873    0.39874   -0.26736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.829534    1.904319   10.264539    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.540882    0.475340   11.848993    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.213751    0.468313   11.805555    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884702    1.817407   13.621331    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585520    0.540377   15.536744    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189571    0.534745   15.530650    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.875996    1.831665   17.447994    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.498897    0.467751   19.263535    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.121389    0.357993   19.533555    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.497636    3.178586   11.897821    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.598892    3.122137   15.499096    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.551987    3.213159   19.319678    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.075032    1.811482    9.978709    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.770723    0.497483   11.809871    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.096138    1.818392   13.671148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807690    0.524059   15.541407    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108308    1.845994   17.386440    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.754551    0.680405   19.278860    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.387575    1.814732   10.005775    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.436927    4.657190    9.784019    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.229949    3.219840   11.886462    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794549    3.169701   11.816907    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496756    1.824634   13.651801    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.515284    4.472731   13.737473    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181306    3.116535   15.509469    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803571    3.113509   15.524075    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.464486    1.826550   17.418073    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.472571    4.385890   17.353031    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.285008    2.919292   19.454478    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.838298    3.241395   19.165874    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.858090    4.336381   10.043488    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.947738    6.907199    9.988414    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581280    5.746949   11.859177    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.223228    5.759543   11.824519    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894610    4.473871   13.726849    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888848    7.061919   13.703024    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.602571    5.776891   15.564762    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.201063    5.768629   15.589227    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.915821    4.433347   17.431803    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.931877    7.083689   17.435416    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.662301    5.795299   19.298852    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.355131    5.773723   19.273800    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.140996    4.372173    9.949693    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.188092    7.111117    9.923146    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.815877    5.772825   11.788000    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.095245    4.468879   13.748417    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.104314    7.047823   13.707495    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.814262    5.777421   15.617526    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.220316    4.424999   17.336841    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.174565    7.114046   17.401448    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.921464    5.683624   19.011869    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.564721    7.251034    9.692503    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.508487    7.057286   13.715290    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499600    7.117053   17.434184    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.311739    4.517834   20.844313    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.171417    3.024870    8.300914    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.824319    4.421241    7.871459    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.685486    1.670675   21.105970    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.213563    6.363873   21.000239    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.770650    0.372589    8.208279    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.983405    5.811211    8.137249    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.942615    3.326308   21.335573    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.798092    7.228836   21.097981    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.173139    1.299248    8.197921    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.070392    6.170961    7.735333    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.657341    1.445596   21.482241    ( 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 19:24:34 -4527.012731  -1.86
iter:   2 19:25:40 -4530.509049  -2.29  -2.10
iter:   3 19:26:40 -4526.023551  -2.79  -1.89
iter:   4 19:27:37 -4525.633064  -3.53  -2.34
iter:   5 19:28:38 -4525.603694  -3.84  -2.54
iter:   6 19:29:35 -4525.537885c -3.72  -2.57
iter:   7 19:30:33 -4525.549756c -4.23  -2.70
iter:   8 19:31:30 -4525.511040c -4.05  -2.72
iter:   9 19:32:39 -4525.507798c -5.05  -3.04
iter:  10 19:33:38 -4525.496981c -4.69  -3.03
iter:  11 19:34:37 -4525.499891c -5.49  -3.21
iter:  12 19:35:36 -4525.494946c -4.89  -3.29
iter:  13 19:36:34 -4525.494387c -5.88  -3.64
iter:  14 19:37:33 -4525.494719c -5.18  -3.71
iter:  15 19:38:46 -4525.494563c -6.33  -3.79
iter:  16 19:39:45 -4525.493918c -6.43  -3.88
iter:  17 19:40:53 -4525.493843c -6.55  -3.99
iter:  18 19:41:51 -4525.493468c -6.06  -4.05c
iter:  19 19:42:48 -4525.493776c -6.48  -4.29c
iter:  20 19:43:47 -4525.493714c -7.20  -4.51c
iter:  21 19:44:53 -4525.493729c -7.97c -4.59c

Converged after 21 iterations.

Dipole moment: (-42.116428, -33.275651, -0.017029) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +523.412208
Potential:     -549.608435
External:        +0.000000
XC:            -4498.239069
Entropy (-ST):   -0.762721
Local:           -0.677072
--------------------------
Free energy:   -4525.875090
Extrapolated:  -4525.493729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.73266    1.74480
  0   338     -0.66719    1.56068
  0   339     -0.62147    1.38444
  0   340     -0.53848    0.99031

  1   337     -0.66061    1.53773
  1   338     -0.58078    1.19909
  1   339     -0.49665    0.78457
  1   340     -0.46763    0.65131


Fermi level: -0.54042

No gap

Forces in eV/Ang:
  0 Cu   -0.20490   -0.07156    0.05607
  1 Cu   -0.00915   -0.05707   -0.01359
  2 Cu   -0.06805   -0.02540    0.12470
  3 Cu   -0.01129    0.01617    0.07177
  4 Cu   -0.01826   -0.00103   -0.01616
  5 Cu   -0.00811    0.00227    0.04464
  6 Cu    0.08487    0.03311    0.05175
  7 Cu   -0.00943    0.12650   -0.08956
  8 Cu    0.01329    0.15108   -0.04761
  9 Cu    0.00457   -0.06596    0.00201
 10 Cu   -0.01862   -0.02452    0.06239
 11 Cu    0.01021   -0.19112    0.16143
 12 Cu    0.04859    0.00371   -0.00213
 13 Cu    0.10017   -0.01552    0.08865
 14 Cu   -0.02795   -0.01602    0.06308
 15 Cu    0.02674    0.02098   -0.00945
 16 Cu    0.01802   -0.03147    0.02343
 17 Cu   -0.08740   -0.05613    0.04579
 18 Cu   -0.12560   -0.02630    0.14491
 19 Cu   -0.09807    0.07629   -0.04906
 20 Cu    0.01035   -0.03761    0.00127
 21 Cu   -0.06140    0.05164   -0.02623
 22 Cu    0.02330    0.00431    0.12306
 23 Cu    0.02207    0.02699   -0.08327
 24 Cu   -0.01141   -0.01184    0.07464
 25 Cu    0.02637    0.04627    0.06088
 26 Cu   -0.04393   -0.04886    0.08938
 27 Cu    0.02123    0.03135    0.03463
 28 Cu    0.11459   -0.08956    0.06931
 29 Cu   -0.00926   -0.32095   -0.10013
 30 Cu    0.01192    0.34458    0.14562
 31 Cu    0.06545    0.03905   -0.05740
 32 Cu    0.00099    0.01741   -0.03529
 33 Cu    0.08977    0.04922   -0.08271
 34 Cu   -0.03497   -0.03622   -0.07690
 35 Cu   -0.02381    0.01478   -0.01744
 36 Cu    0.03960   -0.00202   -0.04771
 37 Cu   -0.00774   -0.00607   -0.11965
 38 Cu    0.06099   -0.06035    0.03814
 39 Cu   -0.11229   -0.01742   -0.12840
 40 Cu   -0.09025    0.02128   -0.05705
 41 Cu    0.15719    0.01962   -0.11849
 42 Cu   -0.04856    0.13692   -0.12675
 43 Cu    0.04805    0.00040    0.19082
 44 Cu   -0.10585   -0.05463   -0.06078
 45 Cu    0.03965    0.02243   -0.08001
 46 Cu    0.04876    0.01739    0.01890
 47 Cu    0.02838   -0.02701   -0.06025
 48 Cu   -0.05209    0.06098    0.08279
 49 Cu   -0.02355    0.01387    0.04533
 50 Cu    0.22001    0.04816    0.03361
 51 Cu    0.01835   -0.12932    0.02051
 52 Cu    0.00306   -0.00167   -0.04654
 53 Cu    0.09332   -0.00454   -0.11541
 54 Cl   -0.17641   -0.26619    0.18299
 55 Cl    0.16941    0.29801   -0.11209
 56 Cl   -0.16942   -0.24861   -0.04579
 57 Cl   -0.16614   -0.13036   -0.07519
 58 Cl   -0.49185    0.18842    0.04258
 59 Cl   -0.05018   -0.14919   -0.02659
 60 Cl    0.09798    0.14538    0.03979
 61 Cl    0.22110    0.27586   -0.04602
 62 Cl    0.03609   -0.04214    0.01733
 63 Cl    0.44932   -0.21069   -0.19992
 64 Cl   -0.08265   -0.12337    0.15555
 65 Cl    0.02642    0.28535   -0.23812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.802632    1.867282   10.277620    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.536715    0.472173   11.853142    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.216125    0.478311   11.799737    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885618    1.823906   13.618842    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583381    0.536846   15.531920    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184653    0.532984   15.535216    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.861752    1.828551   17.443249    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.475282    0.445558   19.238583    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.112574    0.356014   19.567737    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.478056    3.172233   11.902404    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.599028    3.120967   15.500782    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.557307    3.206143   19.373993    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.072321    1.796051    9.954583    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.766956    0.500377   11.810501    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.091069    1.819216   13.674669    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.817539    0.523011   15.539363    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110016    1.855155   17.394385    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.737125    0.671824   19.279463    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.340770    1.816763   10.015115    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.411252    4.713660    9.726207    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.240901    3.227667   11.892352    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.786965    3.174479   11.803219    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494315    1.829267   13.658071    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.521230    4.469404   13.734312    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.176366    3.117396   15.515800    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809525    3.117203   15.524885    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.470205    1.827477   17.393702    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.466829    4.382596   17.351063    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.316565    2.856306   19.505939    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.838220    3.215099   19.156967    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.861335    4.360872   10.056494    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.967382    6.904212    9.999160    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.586344    5.735242   11.847724    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.216736    5.758871   11.845066    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889003    4.466558   13.729329    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880210    7.064626   13.707810    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.610906    5.776658   15.565904    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.207005    5.765907   15.588818    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.929416    4.429243   17.447626    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.934485    7.076433   17.428073    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.666975    5.818899   19.325093    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.404415    5.764109   19.286012    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.133065    4.363616    9.906914    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.214203    7.143383    9.939882    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.829940    5.778371   11.793104    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101064    4.466162   13.746188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109958    7.052740   13.715456    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.817909    5.773084   15.626695    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.239936    4.430604   17.337113    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.182265    7.114912   17.405788    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.955622    5.710053   19.021181    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.575991    7.249587    9.652085    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.515061    7.059458   13.714743    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507421    7.107238   17.438959    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.179681    4.459183   20.791439    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.297097    3.092617    8.334395    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.802629    4.251178    7.837302    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.672829    1.596462   21.094899    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.078961    6.380239   20.974179    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.751899    0.322539    8.192439    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.969918    5.869246    8.151024    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.991159    3.520108   21.344796    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.800955    7.245309   21.112512    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.265932    1.313385    8.196358    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.987258    6.189224    7.722446    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.723520    1.458693   21.479498    ( 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 19:46:12 -4527.397174  -1.63
iter:   2 19:47:10 -4531.624204  -2.12  -2.07
iter:   3 19:48:20 -4526.607545  -2.53  -1.86
iter:   4 19:49:25 -4526.028729  -3.53  -2.28
iter:   5 19:50:21 -4525.855484  -3.63  -2.45
iter:   6 19:51:18 -4525.859177c -3.74  -2.62
iter:   7 19:52:17 -4525.780254c -3.99  -2.66
iter:   8 19:53:14 -4525.797988c -4.17  -2.86
iter:   9 19:54:11 -4525.776672c -4.03  -2.87
iter:  10 19:55:09 -4525.782166c -4.92  -3.05
iter:  11 19:56:18 -4525.777753c -4.63  -3.03
iter:  12 19:57:17 -4525.770925c -5.19  -3.22
iter:  13 19:58:13 -4525.768784c -5.33  -3.52
iter:  14 19:59:10 -4525.769129c -5.98  -3.69
iter:  15 20:00:08 -4525.768818c -6.22  -3.76
iter:  16 20:01:05 -4525.769702c -5.85  -3.84
iter:  17 20:02:01 -4525.768805c -6.69  -4.05c
iter:  18 20:02:59 -4525.768982c -7.25  -4.13c
iter:  19 20:03:55 -4525.768474c -6.89  -4.21c
iter:  20 20:04:52 -4525.768958c -6.96  -4.31c
iter:  21 20:05:49 -4525.768739c -7.54c -4.42c

Converged after 21 iterations.

Dipole moment: (-44.474821, -33.701495, -0.001822) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +523.877308
Potential:     -550.054749
External:        +0.000000
XC:            -4498.539011
Entropy (-ST):   -0.731171
Local:           -0.686701
--------------------------
Free energy:   -4526.134324
Extrapolated:  -4525.768739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.82697    1.88096
  0   338     -0.71182    1.66645
  0   339     -0.63066    1.37869
  0   340     -0.55445    1.01748

  1   337     -0.69998    1.63221
  1   338     -0.59393    1.21160
  1   339     -0.51166    0.80599
  1   340     -0.44389    0.51056


Fermi level: -0.55096

No gap

Forces in eV/Ang:
  0 Cu   -0.19200    0.23548   -0.05852
  1 Cu   -0.04276   -0.07616    0.03778
  2 Cu   -0.11597   -0.12320    0.24985
  3 Cu   -0.02566   -0.01916    0.07104
  4 Cu    0.00168    0.00087    0.01351
  5 Cu    0.01226    0.00142    0.03639
  6 Cu    0.14146    0.05159    0.12021
  7 Cu    0.03114    0.16705   -0.10923
  8 Cu   -0.04832    0.08361   -0.14924
  9 Cu    0.06522   -0.05693   -0.11440
 10 Cu   -0.01836   -0.02008    0.07926
 11 Cu   -0.09394   -0.18141   -0.00955
 12 Cu   -0.02942   -0.02860   -0.00749
 13 Cu    0.15355    0.03496    0.13735
 14 Cu   -0.02173   -0.01692    0.05280
 15 Cu   -0.01953    0.03417    0.01752
 16 Cu    0.02695   -0.06588    0.01081
 17 Cu   -0.10633   -0.02003    0.00222
 18 Cu    0.10532    0.24825   -0.22658
 19 Cu   -0.14977    0.03778    0.06050
 20 Cu   -0.09967   -0.06650   -0.08184
 21 Cu   -0.04464    0.03629   -0.02334
 22 Cu    0.03344   -0.01171    0.11345
 23 Cu    0.02177    0.05982   -0.04167
 24 Cu    0.00439   -0.01522    0.04431
 25 Cu    0.01247    0.05016    0.07124
 26 Cu   -0.07817   -0.05227    0.19631
 27 Cu    0.11666    0.04217    0.11975
 28 Cu    0.11871    0.05252   -0.02630
 29 Cu    0.03251   -0.11106    0.17054
 30 Cu   -0.03931    0.09902   -0.19066
 31 Cu    0.09414    0.09361   -0.07994
 32 Cu   -0.05133    0.05172    0.00908
 33 Cu    0.16534    0.04106   -0.13773
 34 Cu   -0.00331   -0.00556   -0.08296
 35 Cu    0.01822   -0.01753   -0.04364
 36 Cu    0.01859   -0.01974   -0.04613
 37 Cu   -0.01455   -0.00611   -0.13329
 38 Cu    0.02791   -0.04889    0.04935
 39 Cu   -0.12883   -0.06417   -0.13911
 40 Cu   -0.05737   -0.03373   -0.20785
 41 Cu   -0.12071   -0.14966   -0.01507
 42 Cu   -0.00407    0.14257   -0.05009
 43 Cu    0.01768   -0.10932    0.14705
 44 Cu   -0.14774   -0.07827   -0.12532
 45 Cu    0.00646    0.05560   -0.06906
 46 Cu    0.02632   -0.00486   -0.01170
 47 Cu    0.04898   -0.01318   -0.09361
 48 Cu   -0.09061    0.04114    0.18431
 49 Cu   -0.01653    0.03187   -0.00563
 50 Cu    0.18655   -0.23101    0.07834
 51 Cu    0.08963   -0.03918    0.04822
 52 Cu   -0.00732   -0.01044   -0.04832
 53 Cu    0.10400    0.04305   -0.16534
 54 Cl    0.10343   -0.08451    0.14907
 55 Cl    0.03444   -0.07953    0.13287
 56 Cl   -0.25378   -0.04314    0.31416
 57 Cl   -0.21660   -0.03449    0.09907
 58 Cl   -0.46596    0.32484    0.07886
 59 Cl   -0.07701    0.08076    0.05123
 60 Cl    0.17113    0.14320   -0.03729
 61 Cl    0.35159    0.02085   -0.37358
 62 Cl    0.03749   -0.14334    0.10772
 63 Cl    0.46169   -0.41371   -0.03183
 64 Cl   -0.02396   -0.15407    0.14454
 65 Cl   -0.00688    0.32952   -0.21038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.759278    1.841802   10.247396    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.534591    0.475682   11.870515    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211283    0.499923   11.819910    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886503    1.836383   13.637518    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580338    0.528154   15.525808    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176950    0.527061   15.545565    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.851124    1.829567   17.427196    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.457520    0.432956   19.185507    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.107767    0.383178   19.540784    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.471186    3.143765   11.884172    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593694    3.124590   15.514404    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.560499    3.186928   19.425409    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.075007    1.781076    9.919889    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.774774    0.518194   11.829638    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.085309    1.823455   13.690657    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.830006    0.522152   15.538958    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116325    1.862881   17.396807    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.720397    0.620486   19.266130    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.309778    1.837138    9.988303    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.377726    4.737852    9.683853    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.238446    3.214249   11.884008    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.777536    3.173099   11.786569    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493287    1.838527   13.687587    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.527457    4.461444   13.721860    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.171563    3.126383   15.533298    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.819496    3.134184   15.532413    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.480359    1.829344   17.358392    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.470801    4.395684   17.365619    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.349128    2.831026   19.544409    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.838951    3.174285   19.151485    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.863370    4.395722   10.067984    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.984479    6.951562   10.010028    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589927    5.725547   11.840277    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209292    5.761444   11.878023    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879451    4.449584   13.725019    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.868191    7.069684   13.713634    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.619462    5.770704   15.560117    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.212984    5.758205   15.568170    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.942846    4.428062   17.469996    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.927196    7.053525   17.399627    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.652210    5.834095   19.333143    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.428717    5.747187   19.311337    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.119250    4.359513    9.862969    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.238939    7.174130    9.992980    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.840919    5.779395   11.812853    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113460    4.461356   13.733035    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119949    7.063820   13.727313    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.823453    5.761216   15.617717    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.244963    4.449512   17.361901    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.180837    7.108691   17.398846    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.994662    5.724605   19.075643    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.589034    7.214431    9.664511    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.524396    7.065991   13.710280    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.519193    7.082761   17.426382    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.164894    4.416745   20.789026    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.346217    3.137072    8.357282    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.772836    4.208847    7.865025    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.620525    1.522817   21.084530    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.915118    6.493689   20.957319    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.711756    0.326970    8.158265    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.986077    5.948664    8.173645    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.052777    3.576018   21.297286    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.820890    7.202986   21.136404    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.414730    1.216117    8.169345    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.950838    6.120362    7.779816    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.731858    1.568514   21.403858    ( 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 20:07:35 -4528.556984  -1.56
iter:   2 20:08:35 -4535.091490  -1.92  -1.97
iter:   3 20:09:32 -4527.606644  -2.26  -1.76
iter:   4 20:10:44 -4526.289595  -3.04  -2.19
iter:   5 20:11:44 -4526.129499  -3.40  -2.50
iter:   6 20:12:48 -4526.132403c -4.14  -2.63
iter:   7 20:13:44 -4526.084742c -3.80  -2.65
iter:   8 20:14:40 -4526.129354c -3.94  -2.85
iter:   9 20:15:43 -4526.088140c -4.42  -2.82
iter:  10 20:16:39 -4526.074070c -4.53  -3.01
iter:  11 20:17:34 -4526.075806c -4.91  -3.10
iter:  12 20:18:30 -4526.074804c -5.25  -3.16
iter:  13 20:19:25 -4526.070884c -5.15  -3.33
iter:  14 20:20:21 -4526.069606c -5.67  -3.46
iter:  15 20:21:25 -4526.069385c -5.50  -3.69
iter:  16 20:22:22 -4526.068442c -5.79  -3.69
iter:  17 20:23:18 -4526.068538c -6.51  -4.10c
iter:  18 20:24:14 -4526.068617c -6.92  -4.18c
iter:  19 20:25:20 -4526.068613c -6.63  -4.23c
iter:  20 20:26:30 -4526.068636c -7.05  -4.29c
iter:  21 20:27:37 -4526.068652c -7.65c -4.55c

Converged after 21 iterations.

Dipole moment: (-43.685591, -35.120896, 0.013892) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +528.408091
Potential:     -553.751819
External:        +0.000000
XC:            -4499.681353
Entropy (-ST):   -0.695928
Local:           -0.695607
--------------------------
Free energy:   -4526.416616
Extrapolated:  -4526.068652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.84370    1.91353
  0   338     -0.69573    1.66880
  0   339     -0.60414    1.33694
  0   340     -0.53689    1.01436

  1   337     -0.70911    1.70414
  1   338     -0.57452    1.19978
  1   339     -0.49836    0.82358
  1   340     -0.39736    0.40637


Fermi level: -0.53401

No gap

Forces in eV/Ang:
  0 Cu    0.03360    0.27938   -0.38840
  1 Cu   -0.01624   -0.05780    0.02065
  2 Cu   -0.10026   -0.10317    0.16069
  3 Cu   -0.04994   -0.05612    0.06225
  4 Cu    0.03002    0.01739    0.05443
  5 Cu    0.04035    0.01524   -0.00413
  6 Cu    0.19730    0.03977    0.19379
  7 Cu    0.08382    0.17726   -0.03651
  8 Cu   -0.08264   -0.07769   -0.27826
  9 Cu    0.03963    0.04697   -0.10686
 10 Cu   -0.01226    0.00786    0.08008
 11 Cu   -0.12111   -0.12638   -0.10092
 12 Cu   -0.12023    0.01480    0.05927
 13 Cu    0.12802    0.08483    0.13088
 14 Cu    0.01448    0.02345    0.01804
 15 Cu   -0.08189    0.05215    0.05223
 16 Cu   -0.00348   -0.11093   -0.03114
 17 Cu   -0.05168    0.04959    0.06367
 18 Cu    0.09736    0.18824   -0.20882
 19 Cu   -0.13601   -0.09558    0.33664
 20 Cu   -0.15044   -0.04474   -0.09574
 21 Cu   -0.01931    0.02740   -0.01956
 22 Cu    0.02486   -0.00964    0.04119
 23 Cu    0.00219    0.06408   -0.00133
 24 Cu    0.03044   -0.00593   -0.00716
 25 Cu   -0.01266    0.03885    0.08353
 26 Cu   -0.09371   -0.05555    0.35648
 27 Cu    0.16716    0.01491    0.12242
 28 Cu    0.01376    0.40512   -0.51241
 29 Cu    0.06021    0.01498   -0.01574
 30 Cu   -0.11733   -0.07189   -0.13222
 31 Cu    0.08253    0.03069   -0.12354
 32 Cu   -0.07182    0.08689    0.05450
 33 Cu    0.18218    0.02359   -0.27313
 34 Cu    0.04409    0.03095   -0.09969
 35 Cu    0.08018   -0.07106   -0.07153
 36 Cu   -0.03044   -0.06544   -0.03611
 37 Cu   -0.00803   -0.02193   -0.09223
 38 Cu   -0.01305   -0.05768    0.05330
 39 Cu   -0.08513   -0.05297   -0.08255
 40 Cu    0.10500   -0.17773   -0.24521
 41 Cu   -0.33246   -0.18585   -0.19141
 42 Cu    0.05093    0.14676    0.02057
 43 Cu   -0.05137   -0.18731    0.06265
 44 Cu   -0.17120   -0.07224   -0.20541
 45 Cu   -0.03153    0.05151   -0.06329
 46 Cu   -0.01410   -0.04481   -0.05761
 47 Cu    0.06405    0.00906   -0.11957
 48 Cu   -0.06074   -0.02451    0.16226
 49 Cu   -0.06201    0.02095   -0.01970
 50 Cu   -0.05601   -0.30148    0.26113
 51 Cu    0.17482    0.16124    0.16596
 52 Cu   -0.02396   -0.03382   -0.01351
 53 Cu    0.06625    0.04973   -0.10494
 54 Cl   -0.04457    0.03250    0.15945
 55 Cl    0.16688   -0.18504    0.01972
 56 Cl   -0.43120   -0.25897    0.29629
 57 Cl   -0.13661    0.12029    0.15285
 58 Cl   -0.09707    0.02856    0.14086
 59 Cl    0.12678    0.08998    0.10691
 60 Cl    0.08564    0.01815   -0.07193
 61 Cl    0.42345    0.38732   -0.23460
 62 Cl   -0.23110    0.01392    0.10299
 63 Cl    0.38777   -0.18084    0.31832
 64 Cl   -0.02311    0.05078   -0.01861
 65 Cl    0.14806   -0.17688    0.15941

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.728809    1.834989   10.190843    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.529774    0.466673   11.879853    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.197251    0.499758   11.847292    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880892    1.838152   13.653652    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580999    0.525261   15.526595    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176548    0.526022   15.551849    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.865512    1.834268   17.442497    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.449226    0.439742   19.140648    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.092804    0.382535   19.521232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.461482    3.135155   11.872112    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.589147    3.126243   15.532062    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.548830    3.152359   19.461248    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.064384    1.773619    9.904775    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.793334    0.535262   11.856085    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.081985    1.827955   13.703012    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.830240    0.528237   15.542969    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120822    1.855839   17.398294    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.696216    0.600264   19.282955    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.283968    1.863437    9.968392    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.335316    4.755650    9.661757    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.227367    3.206191   11.877171    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.766894    3.178810   11.773555    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.495336    1.843230   13.710776    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.533016    4.464404   13.712151    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.171142    3.129513   15.544688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.825359    3.148812   15.547625    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.475299    1.821582   17.376324    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.487460    4.402082   17.380895    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.378372    2.846116   19.541400    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.845076    3.131337   19.149945    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.853592    4.432246   10.065355    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.014248    6.964863   10.002597    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585655    5.727421   11.835779    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.224656    5.767993   11.864814    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877088    4.441370   13.709189    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.868470    7.065337   13.709341    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.623818    5.760271   15.552449    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.216795    5.751177   15.545288    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.954431    4.417671   17.489625    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.912904    7.035620   17.370464    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.655882    5.831323   19.316835    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.423165    5.714512   19.300677    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114663    4.376918    9.826436    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.255106    7.179380   10.037557    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.829543    5.771953   11.797361    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118988    4.464066   13.716339    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.126303    7.066010   13.730003    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.835621    5.754843   15.601795    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.250355    4.456015   17.385704    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.176063    7.110348   17.396813    ( 0.0000,  0.0000,  0.0000)
  50 Cu     6.020219    5.721284   19.148515    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.619323    7.217143    9.661966    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.527884    7.065680   13.705787    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.537265    7.075528   17.407462    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.100277    4.367146   20.782042    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.439519    3.179018    8.385398    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.697750    4.090381    7.894520    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.571604    1.478314   21.100684    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.767224    6.557257   20.939541    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.696626    0.316746    8.148105    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.001540    6.009673    8.175998    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.156469    3.716690   21.246384    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.811125    7.195977   21.157540    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.572022    1.153723    8.199392    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.896761    6.100033    7.805836    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.779263    1.613892   21.378713    ( 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 20:29:07 -4527.603036  -1.64
iter:   2 20:30:15 -4526.874190  -2.44  -2.08
iter:   3 20:31:35 -4526.562453  -3.45  -2.41
iter:   4 20:32:39 -4526.567024c -3.77  -2.57
iter:   5 20:33:37 -4526.453133c -3.79  -2.57
iter:   6 20:34:33 -4526.443756c -3.58  -2.77
iter:   7 20:35:33 -4526.434600c -4.37  -2.95
iter:   8 20:36:32 -4526.430516c -4.32  -3.07
iter:   9 20:37:30 -4526.435183c -4.81  -3.22
iter:  10 20:38:29 -4526.434303c -5.32  -3.42
iter:  11 20:39:28 -4526.428716c -4.95  -3.42
iter:  12 20:40:27 -4526.428361c -5.56  -3.64
iter:  13 20:41:26 -4526.427710c -5.47  -3.70
iter:  14 20:42:25 -4526.427791c -6.58  -4.04c
iter:  15 20:43:24 -4526.427735c -6.55  -4.12c
iter:  16 20:44:23 -4526.427803c -7.17  -4.22c
iter:  17 20:45:23 -4526.427941c -6.68  -4.29c
iter:  18 20:46:23 -4526.427782c -7.71c -4.45c

Converged after 18 iterations.

Dipole moment: (-43.140302, -35.670510, 0.015565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +529.636894
Potential:     -554.766686
External:        +0.000000
XC:            -4500.257108
Entropy (-ST):   -0.666433
Local:           -0.707666
--------------------------
Free energy:   -4526.760999
Extrapolated:  -4526.427782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.85577    1.92511
  0   338     -0.69724    1.68085
  0   339     -0.60089    1.33544
  0   340     -0.54858    1.08716

  1   337     -0.74098    1.78156
  1   338     -0.56360    1.16106
  1   339     -0.51452    0.91727
  1   340     -0.36499    0.31922


Fermi level: -0.53110

No gap

Forces in eV/Ang:
  0 Cu    0.03029    0.37941   -0.15056
  1 Cu    0.08091    0.10495   -0.06837
  2 Cu   -0.03408    0.02311   -0.01357
  3 Cu   -0.05360   -0.04006    0.03223
  4 Cu    0.03647    0.01292    0.07326
  5 Cu    0.05268    0.02812   -0.03598
  6 Cu    0.13293    0.01165    0.13599
  7 Cu    0.08622    0.11656    0.16535
  8 Cu   -0.05326    0.02184   -0.20325
  9 Cu    0.07738    0.01304   -0.15062
 10 Cu    0.02132    0.03203    0.04084
 11 Cu   -0.14712   -0.11099   -0.19302
 12 Cu   -0.16082    0.03194    0.11018
 13 Cu    0.01024    0.09292    0.04474
 14 Cu    0.05163    0.05766    0.00873
 15 Cu   -0.09223    0.02475    0.03711
 16 Cu   -0.02863   -0.10106   -0.07160
 17 Cu    0.02523    0.02041    0.05874
 18 Cu    0.15683    0.08632   -0.13892
 19 Cu   -0.05194   -0.21947    0.39788
 20 Cu   -0.16850   -0.05082   -0.10137
 21 Cu   -0.02060   -0.00969   -0.00590
 22 Cu   -0.00900    0.01939   -0.04856
 23 Cu   -0.02380    0.00861    0.00723
 24 Cu    0.04733    0.01129   -0.02606
 25 Cu   -0.03315    0.00135    0.05578
 26 Cu   -0.05042   -0.01651    0.26742
 27 Cu    0.16412    0.01373    0.06970
 28 Cu   -0.10522    0.44363   -0.61562
 29 Cu    0.05404    0.11439   -0.05106
 30 Cu   -0.14634   -0.21561   -0.02887
 31 Cu    0.04323    0.04515   -0.12539
 32 Cu   -0.04125    0.09394    0.06982
 33 Cu    0.10137   -0.04132   -0.21222
 34 Cu    0.06051    0.03238   -0.06535
 35 Cu    0.08637   -0.07325   -0.02822
 36 Cu   -0.05850   -0.07363   -0.02464
 37 Cu    0.01170   -0.03679    0.01019
 38 Cu   -0.02021   -0.04510   -0.01020
 39 Cu    0.00186   -0.02646    0.00343
 40 Cu    0.19066   -0.10337   -0.09793
 41 Cu   -0.45757   -0.15999   -0.29444
 42 Cu    0.09970    0.11106    0.09184
 43 Cu   -0.04087   -0.15360    0.00178
 44 Cu   -0.09661   -0.03938   -0.16904
 45 Cu   -0.05317    0.00369   -0.03567
 46 Cu   -0.03363   -0.04248   -0.08668
 47 Cu    0.04492    0.01700   -0.07214
 48 Cu   -0.07258   -0.01359    0.13011
 49 Cu   -0.10731   -0.08677    0.04225
 50 Cu   -0.19183   -0.33376    0.26633
 51 Cu    0.15945    0.04485    0.24449
 52 Cu   -0.02496   -0.03816    0.02157
 53 Cu   -0.00414   -0.02753    0.00897
 54 Cl    0.05570    0.22185    0.18513
 55 Cl    0.08134   -0.21577   -0.03116
 56 Cl   -0.47644   -0.25581    0.25993
 57 Cl   -0.06611    0.14405    0.08209
 58 Cl    0.15901   -0.02634    0.23310
 59 Cl    0.20077    0.20676    0.09238
 60 Cl    0.00678   -0.02473   -0.09300
 61 Cl    0.36384    0.45411   -0.22102
 62 Cl   -0.29478   -0.16060   -0.01898
 63 Cl    0.41808   -0.07201    0.16407
 64 Cl   -0.02958    0.08040   -0.07378
 65 Cl    0.14330   -0.30833    0.15449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.695331    1.827504   10.128704    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.524481    0.456775   11.890114    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.181832    0.499577   11.877379    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874727    1.840096   13.671379    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581726    0.522083   15.527460    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176105    0.524880   15.558753    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881320    1.839433   17.459311    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.440113    0.447199   19.091357    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.076363    0.381828   19.499748    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.450819    3.125695   11.858861    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584152    3.128058   15.551464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.536007    3.114376   19.500627    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.052712    1.765425    9.888169    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.813727    0.554016   11.885144    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.078332    1.832899   13.716587    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.830496    0.534924   15.547376    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.125763    1.848101   17.399926    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.669647    0.578045   19.301442    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.255608    1.892334    9.946515    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.288716    4.775206    9.637479    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.215194    3.197338   11.869659    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.755199    3.185084   11.759256    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497588    1.848398   13.736256    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.539124    4.467657   13.701483    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.170679    3.132952   15.557202    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.831800    3.164885   15.564340    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.469739    1.813053   17.396027    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505765    4.409112   17.397679    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.410503    2.862696   19.538094    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.851807    3.084147   19.148252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.842849    4.472379   10.062466    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.046958    6.979477    9.994431    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580962    5.729481   11.830836    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.241538    5.775188   11.850300    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874491    4.432344   13.691796    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.868777    7.060561   13.704624    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.628604    5.748808   15.544024    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.220981    5.743455   15.520145    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.967160    4.406254   17.511192    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897200    7.015945   17.338421    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.659918    5.828278   19.298915    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.417065    5.678611   19.288965    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.109624    4.396042    9.786296    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.272871    7.185148   10.086537    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.817044    5.763776   11.780340    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.125063    4.467044   13.697993    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.133283    7.068416   13.732958    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.848991    5.747841   15.584301    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.256280    4.463161   17.411858    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.170818    7.112169   17.394579    ( 0.0000,  0.0000,  0.0000)
  50 Cu     6.048301    5.717636   19.228584    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.652605    7.220124    9.659171    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.531717    7.065338   13.700849    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.557122    7.067580   17.386672    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.029278    4.312647   20.774368    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.542036    3.225106    8.416290    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.615247    3.960213    7.926928    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.517852    1.429414   21.118433    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.604721    6.627105   20.920007    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.680001    0.305513    8.136941    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.018530    6.076708    8.178583    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.270404    3.871256   21.190454    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.800396    7.188275   21.180762    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.744850    1.085165    8.232407    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.837342    6.077695    7.834428    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.831350    1.663752   21.351085    ( 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 20:47:59 -4527.682612  -1.55
iter:   2 20:48:55 -4526.925553  -2.46  -2.11
iter:   3 20:50:06 -4526.689615  -3.43  -2.42
iter:   4 20:50:53 -4526.735596c -3.53  -2.54
iter:   5 20:51:40 -4526.579678c -3.50  -2.53
iter:   6 20:52:26 -4526.574376c -3.73  -2.79
iter:   7 20:53:17 -4526.559727c -3.73  -2.94
iter:   8 20:54:13 -4526.568391c -4.44  -3.14
iter:   9 20:55:08 -4526.556781c -4.58  -3.25
iter:  10 20:56:04 -4526.552940c -4.87  -3.45
iter:  11 20:57:18 -4526.553439c -5.07  -3.59
iter:  12 20:58:28 -4526.552763c -5.79  -3.66
iter:  13 20:59:32 -4526.552361c -5.81  -3.79
iter:  14 21:00:29 -4526.552318c -6.11  -3.92
iter:  15 21:01:25 -4526.552744c -5.92  -3.99
iter:  16 21:02:22 -4526.552588c -6.38  -4.09c
iter:  17 21:03:19 -4526.552595c -6.93  -4.27c
iter:  18 21:04:31 -4526.552322c -6.32  -4.36c
iter:  19 21:05:35 -4526.552330c -6.73  -4.52c
iter:  20 21:06:44 -4526.552341c -7.41c -4.66c

Converged after 20 iterations.

Dipole moment: (-42.040692, -36.248318, 0.017058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +533.739020
Potential:     -558.040713
External:        +0.000000
XC:            -4501.196422
Entropy (-ST):   -0.642728
Local:           -0.732862
--------------------------
Free energy:   -4526.873705
Extrapolated:  -4526.552341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.82921    1.92057
  0   338     -0.66343    1.64335
  0   339     -0.58043    1.33536
  0   340     -0.55301    1.20863

  1   337     -0.71749    1.77558
  1   338     -0.54601    1.17496
  1   339     -0.49811    0.93733
  1   340     -0.32180    0.26282


Fermi level: -0.51066

No gap

Forces in eV/Ang:
  0 Cu    0.05608    0.45953   -0.03530
  1 Cu    0.18320    0.26247   -0.16180
  2 Cu    0.03466    0.12657   -0.18047
  3 Cu   -0.05761   -0.02709    0.00743
  4 Cu    0.04208    0.00681    0.09400
  5 Cu    0.06920    0.04692   -0.07287
  6 Cu    0.06684   -0.01091    0.06404
  7 Cu    0.08764    0.02896    0.38018
  8 Cu   -0.02930    0.07522   -0.13615
  9 Cu    0.10905   -0.01768   -0.19479
 10 Cu    0.06070    0.04829    0.00581
 11 Cu   -0.21576   -0.15995   -0.36181
 12 Cu   -0.19938    0.03600    0.16464
 13 Cu   -0.10401    0.09098   -0.04066
 14 Cu    0.09756    0.09437    0.00948
 15 Cu   -0.10516    0.00065    0.02516
 16 Cu   -0.06390   -0.07097   -0.14402
 17 Cu    0.09832   -0.01567    0.05179
 18 Cu    0.29163    0.03673   -0.00779
 19 Cu    0.09236   -0.42516    0.53916
 20 Cu   -0.17772   -0.04303   -0.10562
 21 Cu   -0.02415   -0.04384    0.00476
 22 Cu   -0.04435    0.04782   -0.13104
 23 Cu   -0.04821   -0.04354    0.01625
 24 Cu    0.06363    0.02284   -0.03815
 25 Cu   -0.05474   -0.04804    0.02818
 26 Cu   -0.00589    0.01823    0.16349
 27 Cu    0.16303   -0.00660    0.01051
 28 Cu   -0.26111    0.52689   -0.75442
 29 Cu    0.07535    0.24066    0.03500
 30 Cu   -0.18026   -0.36047    0.00440
 31 Cu    0.00594    0.07650   -0.12480
 32 Cu   -0.00603    0.09549    0.10625
 33 Cu    0.01582   -0.10692   -0.14393
 34 Cu    0.07734    0.04414   -0.02404
 35 Cu    0.09703   -0.08298    0.02423
 36 Cu   -0.09237   -0.08344   -0.02010
 37 Cu    0.03297   -0.04428    0.10796
 38 Cu   -0.03370   -0.04256   -0.08403
 39 Cu    0.08743    0.00278    0.09581
 40 Cu    0.28625   -0.03342    0.04570
 41 Cu   -0.55625   -0.16332   -0.42339
 42 Cu    0.22008    0.14396    0.22994
 43 Cu   -0.03744   -0.11804   -0.07142
 44 Cu   -0.01673   -0.00289   -0.12729
 45 Cu   -0.08043   -0.03948   -0.00643
 46 Cu   -0.05422   -0.04085   -0.11293
 47 Cu    0.02083    0.03184   -0.02221
 48 Cu   -0.08319   -0.01974    0.08627
 49 Cu   -0.13880   -0.18390    0.10169
 50 Cu   -0.35462   -0.34428    0.29815
 51 Cu    0.11447   -0.06803    0.35948
 52 Cu   -0.03111   -0.05138    0.06939
 53 Cu   -0.08404   -0.09026    0.11516
 54 Cl    0.24837    0.43641    0.26475
 55 Cl   -0.11073   -0.27871   -0.14614
 56 Cl   -0.50361   -0.28736    0.29926
 57 Cl   -0.07411    0.35314    0.04203
 58 Cl    0.52361   -0.16766    0.33972
 59 Cl    0.28937    0.35734    0.08416
 60 Cl   -0.06413   -0.18685   -0.11894
 61 Cl    0.23895    0.48649   -0.31455
 62 Cl   -0.37437   -0.33111   -0.12939
 63 Cl    0.31612    0.13592   -0.03804
 64 Cl   -0.04025    0.14785   -0.19537
 65 Cl    0.15436   -0.43513    0.21810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.682821    1.875869   10.062659    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.540658    0.465722   11.871375    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.162112    0.492395   11.902845    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.861392    1.832870   13.696204    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586185    0.525536   15.538051    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187724    0.532069   15.555299    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.926712    1.849067   17.492687    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.464108    0.493476   19.102365    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.071943    0.395551   19.456200    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.465439    3.122418   11.841380    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583588    3.131990   15.571167    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.501661    3.048521   19.462431    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.035799    1.787864    9.921589    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.835767    0.567052   11.915443    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.086923    1.842709   13.732061    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812394    0.544722   15.552438    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.124384    1.820141   17.382039    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.663741    0.566079   19.362286    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.287160    1.901704    9.961066    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.277974    4.688290    9.694650    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.184854    3.177215   11.861192    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.745301    3.188591   11.765605    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500819    1.851969   13.750768    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.534981    4.473031   13.686290    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180602    3.134248   15.564581    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.828095    3.174031   15.586834    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.452586    1.797078   17.467839    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.539633    4.418583   17.406190    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.387926    2.994804   19.443260    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.860985    3.046550   19.144663    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.817627    4.503327   10.072821    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.063875    6.986476    9.943161    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572387    5.755383   11.842101    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.271898    5.781778   11.785711    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881592    4.432654   13.660591    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885824    7.047951   13.695479    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.619782    5.732246   15.527153    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.219595    5.735914   15.496554    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.967142    4.388625   17.501276    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.877115    7.012617   17.312732    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.674885    5.796918   19.253542    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.329661    5.650298   19.198156    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.128025    4.455026    9.804702    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.260474    7.142893   10.121359    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.777387    5.744798   11.738435    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121140    4.470604   13.675003    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.133380    7.062438   13.719822    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.861206    5.747816   15.551024    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.232889    4.463327   17.434746    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.143324    7.100524   17.405643    ( 0.0000,  0.0000,  0.0000)
  50 Cu     6.022993    5.677196   19.319848    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.679201    7.212500    9.708698    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.523772    7.056832   13.699577    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.568262    7.069177   17.361214    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.097230    4.333947   20.856369    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.506430    3.212784    8.383595    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.505006    3.951109    7.989107    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.467101    1.497545   21.151812    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.602855    6.640694   20.953395    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.700811    0.356409    8.163466    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.049159    6.059422    8.149438    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.361324    3.887809   21.115666    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.770364    7.144792   21.156248    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.874127    1.044712    8.257998    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.857555    6.053736    7.863134    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.830854    1.669563   21.336101    ( 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 21:08:14 -4532.183584  -1.28
iter:   2 21:09:21 -4542.678582  -1.61  -1.81
iter:   3 21:10:26 -4530.096501  -1.90  -1.66
iter:   4 21:11:23 -4527.677988  -2.90  -2.06
iter:   5 21:12:21 -4527.176107  -2.86  -2.30
iter:   6 21:13:19 -4527.070017  -3.29  -2.41
iter:   7 21:14:29 -4526.972062c -3.08  -2.51
iter:   8 21:15:39 -4526.958696c -4.06  -2.76
iter:   9 21:16:41 -4526.945092c -4.00  -2.84
iter:  10 21:17:39 -4526.959565c -4.08  -2.97
iter:  11 21:18:44 -4526.954259c -4.85  -3.12
iter:  12 21:19:43 -4526.942658c -4.42  -3.20
iter:  13 21:20:41 -4526.940578c -5.37  -3.40
iter:  14 21:21:41 -4526.940225c -5.20  -3.51
iter:  15 21:22:52 -4526.940911c -5.59  -3.71
iter:  16 21:23:51 -4526.939867c -5.71  -3.89
iter:  17 21:24:47 -4526.939841c -6.42  -4.03c
iter:  18 21:25:44 -4526.939878c -6.55  -4.12c
iter:  19 21:26:40 -4526.939937c -7.01  -4.30c
iter:  20 21:27:36 -4526.939925c -7.25  -4.38c
iter:  21 21:28:32 -4526.939936c -7.78c -4.56c

Converged after 21 iterations.

Dipole moment: (-32.607593, -36.806254, -0.006085) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +528.277886
Potential:     -553.698130
External:        +0.000000
XC:            -4500.456267
Entropy (-ST):   -0.643460
Local:           -0.741696
--------------------------
Free energy:   -4527.261666
Extrapolated:  -4526.939936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.82944    1.90468
  0   338     -0.68198    1.64116
  0   339     -0.61169    1.38737
  0   340     -0.59226    1.30182

  1   337     -0.72519    1.75140
  1   338     -0.57967    1.24359
  1   339     -0.52788    0.98966
  1   340     -0.32964    0.23776


Fermi level: -0.52995

No gap

Forces in eV/Ang:
  0 Cu    0.16779    0.26689   -0.13365
  1 Cu    0.15904    0.26957   -0.17625
  2 Cu    0.14059    0.21434   -0.31648
  3 Cu   -0.00345    0.03539   -0.04667
  4 Cu    0.02848   -0.03003    0.06930
  5 Cu    0.04158    0.02553   -0.05211
  6 Cu   -0.17511   -0.08712   -0.12436
  7 Cu   -0.00688   -0.32269    0.38686
  8 Cu    0.01149    0.16294    0.10155
  9 Cu   -0.00246   -0.00363   -0.07824
 10 Cu    0.08468    0.05515   -0.03724
 11 Cu    0.28426    0.36570   -0.13992
 12 Cu   -0.17706    0.11464    0.15583
 13 Cu   -0.22378    0.02311   -0.18606
 14 Cu    0.09137    0.08354   -0.00826
 15 Cu   -0.06546   -0.07687    0.00089
 16 Cu   -0.07498   -0.03155   -0.10324
 17 Cu    0.10489    0.04924   -0.19150
 18 Cu    0.24709   -0.08725    0.11015
 19 Cu    0.16328   -0.16073    0.23767
 20 Cu   -0.07798   -0.02459   -0.07141
 21 Cu    0.00416   -0.06803   -0.01150
 22 Cu   -0.07307    0.07457   -0.21350
 23 Cu   -0.06730   -0.11217    0.02425
 24 Cu    0.06254    0.02727   -0.04769
 25 Cu   -0.04441   -0.09390   -0.06916
 26 Cu    0.14524   -0.00834   -0.16233
 27 Cu    0.11034    0.00052   -0.10681
 28 Cu   -0.24917   -0.04043    0.00153
 29 Cu   -0.12474    0.16258   -0.15426
 30 Cu   -0.02800   -0.30267    0.24603
 31 Cu    0.00487    0.03084    0.05518
 32 Cu    0.08614    0.03359    0.12600
 33 Cu   -0.20896   -0.07121    0.10660
 34 Cu    0.04197    0.01688    0.07559
 35 Cu    0.06845    0.00374    0.05438
 36 Cu   -0.07131   -0.03361    0.02726
 37 Cu    0.03823   -0.04242    0.22868
 38 Cu   -0.13913   -0.02989   -0.22277
 39 Cu    0.18757    0.07172    0.23242
 40 Cu    0.16479   -0.04747    0.19363
 41 Cu   -0.04241    0.37097    0.28566
 42 Cu   -0.01461   -0.12242    0.09927
 43 Cu    0.03503    0.04711   -0.26738
 44 Cu    0.18960    0.06033    0.06154
 45 Cu   -0.06638   -0.10873    0.02124
 46 Cu   -0.04851    0.01081   -0.09798
 47 Cu   -0.04147    0.02503    0.08523
 48 Cu   -0.02453    0.00066   -0.01629
 49 Cu   -0.05721   -0.21534    0.15435
 50 Cu   -0.28688   -0.16801    0.18778
 51 Cu   -0.03103   -0.17890    0.20931
 52 Cu   -0.02042   -0.02361    0.05762
 53 Cu   -0.19356   -0.12817    0.25148
 54 Cl   -0.03310    0.21817   -0.19509
 55 Cl    0.08300   -0.07005   -0.00143
 56 Cl   -0.27623   -0.61619    0.04275
 57 Cl    0.08145   -0.16449    0.03968
 58 Cl    0.16943   -0.18379   -0.29033
 59 Cl    0.26835    0.26904   -0.16356
 60 Cl   -0.10648    0.07166    0.02704
 61 Cl    0.05091    0.71524    0.01007
 62 Cl   -0.28770   -0.39950    0.07803
 63 Cl    0.02233    0.20407   -0.01723
 64 Cl   -0.13310    0.11896    0.12790
 65 Cl    0.11569   -0.14620   -0.48175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.684963    1.918427   10.018579    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.559699    0.497704   11.852349    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.170188    0.515065   11.877638    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.854715    1.833963   13.695479    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.591771    0.522316   15.551333    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195524    0.536957   15.549834    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921542    1.843519   17.497629    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.460646    0.467617   19.136870    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.060413    0.408129   19.463976    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.463561    3.121165   11.819638    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593376    3.138796   15.576257    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.505660    3.052807   19.450606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.999809    1.788174    9.932858    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.818127    0.583086   11.907689    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.098316    1.856571   13.735134    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800425    0.541382   15.556142    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118133    1.811499   17.367289    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.661311    0.566866   19.366096    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.311082    1.914356    9.953959    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.270995    4.686178    9.725034    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.163326    3.172795   11.846027    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.738271    3.183889   11.757775    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492797    1.862456   13.731719    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.530058    4.464359   13.687395    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189369    3.137273   15.562116    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.823501    3.167877   15.589326    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.459170    1.795441   17.472971    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.568709    4.419537   17.405731    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.372505    3.002788   19.414191    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.858484    3.057255   19.148992    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.799491    4.471316   10.077708    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.084895    6.990775    9.936148    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575833    5.763566   11.855770    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.266391    5.770347   11.779218    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889327    4.434687   13.659885    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.898059    7.040428   13.698828    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.611048    5.720256   15.527036    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.227167    5.727114   15.515502    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.959656    4.378761   17.487110    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.893716    7.008010   17.326892    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.710390    5.797128   19.266904    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.294412    5.653874   19.200733    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.138632    4.462453    9.803812    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.273118    7.143357   10.109710    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.787364    5.745599   11.723258    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.111991    4.461672   13.670037    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.128750    7.061048   13.704719    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.865755    5.749978   15.554156    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.230769    4.464910   17.451212    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.130757    7.071540   17.425562    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.997541    5.636725   19.377515    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.700641    7.202442    9.728907    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.521940    7.050788   13.706223    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.556272    7.050529   17.382775    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.048238    4.340268   20.834809    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.583908    3.217451    8.401777    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.411210    3.801360    8.028846    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.447698    1.473037   21.167197    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.567362    6.652892   20.932717    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.743324    0.377150    8.154559    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.041339    6.090653    8.147146    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.440229    4.063340   21.061231    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.709490    7.114247   21.163197    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.960279    1.039704    8.287740    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.797578    6.073369    7.871751    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.890045    1.652633   21.292993    ( 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 21:30:02 -4530.537330  -1.63
iter:   2 21:30:57 -4528.083626  -2.13  -1.91
iter:   3 21:31:53 -4527.620209  -3.22  -2.34
iter:   4 21:32:49 -4527.513548  -3.55  -2.45
iter:   5 21:33:45 -4527.380950c -3.21  -2.52
iter:   6 21:34:41 -4527.351887c -3.84  -2.75
iter:   7 21:35:45 -4527.340642c -4.34  -2.95
iter:   8 21:36:45 -4527.344130c -3.90  -3.04
iter:   9 21:37:43 -4527.343135c -5.02  -3.25
iter:  10 21:38:41 -4527.336771c -4.88  -3.33
iter:  11 21:39:43 -4527.333772c -4.86  -3.42
iter:  12 21:40:40 -4527.333384c -5.70  -3.63
iter:  13 21:41:37 -4527.333049c -5.41  -3.69
iter:  14 21:42:35 -4527.332736c -6.03  -3.84
iter:  15 21:43:32 -4527.332744c -6.67  -4.13c
iter:  16 21:44:30 -4527.332658c -6.43  -4.21c
iter:  17 21:45:28 -4527.332641c -6.98  -4.36c
iter:  18 21:46:26 -4527.332685c -7.29  -4.43c
iter:  19 21:47:27 -4527.332678c -7.30  -4.48c
iter:  20 21:48:24 -4527.332688c -7.53c -4.69c

Converged after 20 iterations.

Dipole moment: (-30.965794, -37.146605, 0.029948) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +531.162461
Potential:     -556.059200
External:        +0.000000
XC:            -4501.365744
Entropy (-ST):   -0.623528
Local:           -0.758441
--------------------------
Free energy:   -4527.644452
Extrapolated:  -4527.332688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.77768    1.89381
  0   338     -0.64021    1.63706
  0   339     -0.58070    1.42652
  0   340     -0.55902    1.33392

  1   337     -0.68437    1.75045
  1   338     -0.54547    1.27246
  1   339     -0.47442    0.92442
  1   340     -0.27677    0.21281


Fermi level: -0.48957

No gap

Forces in eV/Ang:
  0 Cu    0.09036    0.05344   -0.19943
  1 Cu    0.07367    0.10029   -0.12289
  2 Cu    0.06206    0.11734   -0.20793
  3 Cu    0.03347    0.02526   -0.03468
  4 Cu    0.01357   -0.03597    0.01247
  5 Cu   -0.00573   -0.02744    0.02415
  6 Cu   -0.17659   -0.14245   -0.13767
  7 Cu   -0.07013   -0.17427    0.19587
  8 Cu    0.03006    0.04003   -0.04511
  9 Cu   -0.05945    0.02583    0.07526
 10 Cu    0.03507    0.00625   -0.04002
 11 Cu    0.25118    0.12868   -0.12059
 12 Cu    0.01250    0.07474    0.16295
 13 Cu   -0.06294   -0.06241   -0.08778
 14 Cu    0.02112   -0.03120   -0.02070
 15 Cu   -0.01735   -0.12310   -0.04565
 16 Cu   -0.01318   -0.03427    0.09362
 17 Cu    0.13852    0.03339   -0.16757
 18 Cu    0.23969   -0.04844    0.22002
 19 Cu    0.20579   -0.18283    0.00351
 20 Cu    0.01009   -0.01690   -0.01445
 21 Cu   -0.01006    0.01193    0.04850
 22 Cu   -0.03253    0.01761   -0.13879
 23 Cu   -0.04400   -0.05002   -0.01138
 24 Cu    0.03937   -0.01934   -0.01389
 25 Cu    0.00349   -0.08167   -0.11137
 26 Cu    0.09908   -0.05125   -0.19612
 27 Cu   -0.05522    0.03182   -0.03685
 28 Cu   -0.23795   -0.01105    0.05016
 29 Cu   -0.09663   -0.01056   -0.03837
 30 Cu    0.10863    0.06316    0.19386
 31 Cu   -0.02967   -0.04340    0.04547
 32 Cu    0.09871    0.01910    0.01885
 33 Cu   -0.18183    0.04028    0.17754
 34 Cu   -0.00802   -0.00196    0.08972
 35 Cu    0.03510    0.11035    0.02256
 36 Cu   -0.01797    0.06171    0.04001
 37 Cu    0.00601   -0.01086    0.16065
 38 Cu   -0.06925    0.01321   -0.19129
 39 Cu    0.03387    0.07650    0.13325
 40 Cu   -0.10696   -0.03456    0.03889
 41 Cu    0.10676    0.27281    0.15348
 42 Cu   -0.05051   -0.04329    0.09726
 43 Cu    0.10533    0.08137   -0.14452
 44 Cu    0.14191    0.07275    0.14765
 45 Cu   -0.02868   -0.06799    0.01007
 46 Cu   -0.03177    0.03608   -0.05409
 47 Cu   -0.05528    0.01926    0.05825
 48 Cu   -0.01013   -0.02120   -0.07000
 49 Cu   -0.02113   -0.10151    0.14566
 50 Cu   -0.11488    0.18661   -0.19969
 51 Cu   -0.09451   -0.09383    0.12393
 52 Cu    0.00259    0.02167   -0.04817
 53 Cu   -0.07752   -0.04112    0.19271
 54 Cl    0.21704    0.01550   -0.04578
 55 Cl   -0.17872    0.14138   -0.05342
 56 Cl   -0.25915   -0.43278    0.04828
 57 Cl   -0.07259    0.16143    0.05641
 58 Cl    0.05029   -0.09599   -0.08276
 59 Cl    0.18772    0.22064   -0.20038
 60 Cl   -0.01282   -0.10297   -0.10015
 61 Cl    0.08910    0.10723    0.21713
 62 Cl   -0.19840   -0.28294    0.17694
 63 Cl   -0.08016    0.08224   -0.16517
 64 Cl   -0.03496   -0.16697    0.34620
 65 Cl    0.07196    0.17060   -0.41263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.709731    1.967587    9.960176    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.584497    0.535228   11.822903    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.183505    0.544885   11.835021    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.855681    1.836962   13.692306    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.597688    0.516058   15.561705    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200486    0.536232   15.547908    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.896898    1.820857   17.479213    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.457433    0.437823   19.200245    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.063519    0.427236   19.448803    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.462617    3.122817   11.813830    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.604290    3.144924   15.572064    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.544683    3.077134   19.410123    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.981520    1.805090    9.969012    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799148    0.583747   11.890891    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110108    1.860980   13.733535    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.788072    0.521656   15.552281    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111960    1.800013   17.366590    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.688001    0.567052   19.354289    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.375628    1.912330    9.977864    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.307019    4.639130    9.767822    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.147222    3.162961   11.832505    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.736147    3.179464   11.765157    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.483874    1.870555   13.699220    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.518405    4.451702   13.687090    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201607    3.137337   15.556636    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.819269    3.152007   15.574029    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.476164    1.788506   17.452695    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.580490    4.426962   17.400188    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.317139    3.026398   19.384094    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.842679    3.074288   19.138255    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.803000    4.447745   10.110277    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.082452    6.996145    9.925974    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.590465    5.774568   11.872301    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.238158    5.768748   11.796852    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894512    4.437370   13.672209    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.912638    7.051083   13.703607    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.600353    5.721667   15.531528    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.230538    5.720734   15.549338    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.939710    4.377153   17.445522    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.908245    7.018025   17.355832    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.714995    5.783337   19.274546    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.272301    5.701648   19.218850    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.139638    4.463400    9.830521    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.285845    7.142243   10.073168    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.809770    5.755442   11.736966    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.100839    4.446659   13.669765    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119526    7.064161   13.686206    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.858435    5.754905   15.560393    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.219322    4.463156   17.452144    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.115985    7.037008   17.455518    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.954022    5.626875   19.375820    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.693944    7.177501    9.777243    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.519320    7.049970   13.704246    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.534454    7.034704   17.420796    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.102180    4.372465   20.840060    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.550937    3.209355    8.386317    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.329884    3.721838    8.069993    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.431627    1.505230   21.178846    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.603308    6.637248   20.924007    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.803418    0.435371    8.132449    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.038875    6.074077    8.133139    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.475208    4.103880   21.062223    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.643991    7.055615   21.178045    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.968678    1.050485    8.278042    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.790653    6.048883    7.934201    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.907921    1.664164   21.204930    ( 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 21:49:55 -4528.863212  -1.59
iter:   2 21:50:51 -4528.457090  -2.60  -2.17
iter:   3 21:51:48 -4528.071300  -3.08  -2.30
iter:   4 21:52:45 -4527.750437  -3.37  -2.38
iter:   5 21:53:43 -4527.690288  -2.99  -2.55
iter:   6 21:54:51 -4527.671964c -3.90  -2.79
iter:   7 21:56:00 -4527.653876c -4.28  -2.92
iter:   8 21:56:56 -4527.650787c -3.98  -3.00
iter:   9 21:57:53 -4527.640968c -4.29  -3.18
iter:  10 21:58:49 -4527.640176c -5.46  -3.53
iter:  11 21:59:46 -4527.639502c -5.31  -3.56
iter:  12 22:00:42 -4527.639656c -5.42  -3.62
iter:  13 22:01:40 -4527.639146c -5.82  -3.75
iter:  14 22:02:39 -4527.639165c -6.07  -3.91
iter:  15 22:03:30 -4527.639313c -6.22  -3.96
iter:  16 22:04:16 -4527.639112c -5.97  -4.07c
iter:  17 22:05:04 -4527.639074c -7.15  -4.34c
iter:  18 22:05:50 -4527.639080c -7.76c -4.40c

Converged after 18 iterations.

Dipole moment: (-23.963020, -36.802264, 0.048308) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +530.405720
Potential:     -555.451781
External:        +0.000000
XC:            -4501.537056
Entropy (-ST):   -0.616711
Local:           -0.747607
--------------------------
Free energy:   -4527.947436
Extrapolated:  -4527.639080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.76250    1.88778
  0   338     -0.64576    1.67922
  0   339     -0.57512    1.44178
  0   340     -0.54580    1.31659

  1   337     -0.66729    1.73306
  1   338     -0.53149    1.25084
  1   339     -0.47430    0.97036
  1   340     -0.26753    0.21300


Fermi level: -0.48023

No gap

Forces in eV/Ang:
  0 Cu   -0.04670   -0.17743   -0.13995
  1 Cu    0.00099   -0.06343   -0.05491
  2 Cu   -0.03051   -0.02095   -0.06227
  3 Cu    0.05035   -0.01455   -0.01058
  4 Cu   -0.01234   -0.02945   -0.04576
  5 Cu   -0.04406   -0.07104    0.05494
  6 Cu   -0.06595   -0.10115   -0.08276
  7 Cu   -0.07240    0.05255    0.03613
  8 Cu    0.00822   -0.07516   -0.20780
  9 Cu   -0.03977    0.03150    0.14549
 10 Cu   -0.05764   -0.05864   -0.03455
 11 Cu    0.07870   -0.01800   -0.00108
 12 Cu    0.18435   -0.02157   -0.02045
 13 Cu    0.10309   -0.12969    0.01072
 14 Cu   -0.04301   -0.13043   -0.03074
 15 Cu    0.04066   -0.08955   -0.05060
 16 Cu    0.04146   -0.01905    0.15853
 17 Cu    0.12490   -0.09333    0.01499
 18 Cu   -0.06485   -0.14753    0.02286
 19 Cu    0.09666   -0.07768    0.07733
 20 Cu    0.07849    0.02351    0.08488
 21 Cu    0.00484    0.11400    0.10307
 22 Cu    0.01229   -0.07293    0.00392
 23 Cu   -0.02161    0.06446   -0.01240
 24 Cu    0.01371   -0.07538    0.01596
 25 Cu    0.03932   -0.04311   -0.06076
 26 Cu   -0.04078   -0.03134   -0.09689
 27 Cu   -0.18380   -0.00635    0.00780
 28 Cu   -0.05893   -0.01072   -0.19718
 29 Cu    0.00543   -0.05821    0.17247
 30 Cu    0.14729    0.37568   -0.02724
 31 Cu   -0.07885   -0.01979   -0.04799
 32 Cu    0.02191    0.02841   -0.05662
 33 Cu    0.00699    0.08438    0.10191
 34 Cu   -0.04381    0.00339    0.07456
 35 Cu   -0.01256    0.12295    0.01066
 36 Cu    0.01453    0.11482    0.01287
 37 Cu   -0.02707    0.05005   -0.00200
 38 Cu    0.04897    0.07325    0.01926
 39 Cu   -0.11925    0.05522    0.02808
 40 Cu   -0.23527   -0.04203   -0.03047
 41 Cu    0.10143   -0.00437   -0.03710
 42 Cu   -0.08894   -0.00588   -0.01946
 43 Cu    0.09648    0.06299   -0.05960
 44 Cu    0.02813    0.06399    0.14222
 45 Cu    0.02378    0.03430    0.02944
 46 Cu   -0.00963    0.03053    0.01628
 47 Cu   -0.03903    0.00780   -0.00195
 48 Cu   -0.01031   -0.07283   -0.10371
 49 Cu    0.02262    0.06456    0.03335
 50 Cu    0.12431    0.17156   -0.35427
 51 Cu   -0.04173    0.08057    0.03425
 52 Cu    0.02051    0.04656   -0.09360
 53 Cu    0.05584    0.06444    0.03932
 54 Cl    0.09678   -0.07795    0.05759
 55 Cl   -0.08662    0.19947   -0.06011
 56 Cl   -0.21059   -0.28307    0.12618
 57 Cl   -0.05936    0.10649    0.01726
 58 Cl   -0.14073    0.22355    0.18094
 59 Cl    0.18690    0.06111   -0.06562
 60 Cl    0.07421   -0.03643   -0.10720
 61 Cl    0.07857   -0.12780    0.07713
 62 Cl   -0.16513    0.03535    0.09019
 63 Cl    0.06452   -0.14971   -0.04027
 64 Cl   -0.15876   -0.18650    0.35051
 65 Cl    0.20842    0.20454   -0.16149

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.702256    1.989604    9.875136    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.605271    0.560155   11.800490    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.183659    0.571743   11.811787    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.856847    1.839921   13.701169    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.601340    0.506394   15.566516    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200364    0.529003   15.553814    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881389    1.799081   17.464080    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.445927    0.425812   19.229629    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.058814    0.441291   19.400735    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.457760    3.116275   11.808085    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.604215    3.146694   15.577377    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.568810    3.070102   19.398995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.976724    1.811061    9.981912    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.802411    0.586212   11.895333    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114744    1.857819   13.738805    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.782690    0.503284   15.547836    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113446    1.787112   17.374660    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.706889    0.535459   19.361192    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.402296    1.910653    9.979331    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.318339    4.596293    9.802854    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.132030    3.149970   11.824109    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.728691    3.187607   11.771781    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.478490    1.874252   13.690774    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.510290    4.447735   13.679381    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.212344    3.134409   15.562062    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.822776    3.146187   15.568431    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.482732    1.779056   17.436374    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.584706    4.436247   17.405294    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.284881    3.062695   19.329172    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837097    3.060220   19.142466    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.809211    4.480513   10.134412    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.089497    7.015328    9.908223    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.600486    5.787134   11.878834    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.225630    5.775883   11.812386    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.893412    4.433832   13.677998    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.922113    7.065571   13.707843    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.594659    5.724335   15.530060    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.233835    5.715368   15.559745    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.936870    4.377179   17.429709    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901993    7.017432   17.361570    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.704439    5.769920   19.275165    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.250846    5.711956   19.217587    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.132421    4.474816    9.828074    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.311972    7.149660   10.069816    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.823737    5.764613   11.752762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.098287    4.439039   13.661952    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115565    7.070944   13.675466    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.856952    5.754547   15.553651    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.210830    4.460099   17.459200    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.100783    7.013716   17.477573    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.941304    5.628033   19.406508    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.704742    7.158875    9.827319    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.521540    7.053242   13.694065    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.531954    7.019085   17.440970    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.127178    4.370576   20.852451    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.564831    3.241728    8.383082    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.202790    3.582799    8.137186    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.383344    1.510514   21.192801    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.537659    6.693087   20.924856    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.857563    0.488447    8.103356    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.053089    6.098052    8.118553    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.567429    4.197347   21.027119    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.571862    7.001457   21.199407    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.088172    0.998019    8.276317    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.741861    5.994596    8.030763    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.964197    1.720818   21.105457    ( 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 22:07:16 -4528.401350  -1.71
iter:   2 22:08:13 -4528.197194  -2.74  -2.32
iter:   3 22:09:09 -4528.190614c -3.19  -2.45
iter:   4 22:10:05 -4527.906077c -3.59  -2.45
iter:   5 22:11:01 -4527.833910  -3.28  -2.67
iter:   6 22:12:13 -4527.830297c -4.09  -2.95
iter:   7 22:13:17 -4527.825888c -4.86  -3.01
iter:   8 22:14:31 -4527.827791c -4.08  -3.06
iter:   9 22:15:42 -4527.824536c -4.92  -3.30
iter:  10 22:16:50 -4527.817238c -4.67  -3.36
iter:  11 22:17:48 -4527.815593c -5.03  -3.54
iter:  12 22:18:47 -4527.815644c -5.53  -3.68
iter:  13 22:19:44 -4527.815552c -5.62  -3.80
iter:  14 22:20:45 -4527.815404c -6.47  -3.99
iter:  15 22:21:51 -4527.815357c -6.11  -4.06c
iter:  16 22:22:52 -4527.815261c -6.80  -4.31c
iter:  17 22:23:56 -4527.815333c -7.23  -4.40c
iter:  18 22:25:02 -4527.815293c -6.94  -4.42c
iter:  19 22:26:01 -4527.815297c -7.71c -4.58c

Converged after 19 iterations.

Dipole moment: (-13.015369, -36.424160, 0.026555) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +533.699202
Potential:     -558.069113
External:        +0.000000
XC:            -4502.390816
Entropy (-ST):   -0.610960
Local:           -0.749090
--------------------------
Free energy:   -4528.120777
Extrapolated:  -4527.815297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.71467    1.87169
  0   338     -0.62241    1.70579
  0   339     -0.55173    1.48182
  0   340     -0.50997    1.30639

  1   337     -0.62868    1.72119
  1   338     -0.48486    1.18871
  1   339     -0.43899    0.96169
  1   340     -0.23266    0.21055


Fermi level: -0.44666

No gap

Forces in eV/Ang:
  0 Cu    0.06390   -0.32784   -0.02446
  1 Cu   -0.03112   -0.13931   -0.00978
  2 Cu   -0.02997   -0.09916    0.01644
  3 Cu    0.04493   -0.03269   -0.01777
  4 Cu   -0.02992   -0.02728   -0.06339
  5 Cu   -0.04940   -0.08513    0.02971
  6 Cu   -0.02408   -0.02588   -0.06178
  7 Cu   -0.02925    0.08368   -0.04975
  8 Cu    0.04023   -0.09360   -0.12711
  9 Cu    0.01249    0.08322    0.13035
 10 Cu   -0.07356   -0.07785   -0.04788
 11 Cu    0.01479   -0.05788    0.02446
 12 Cu    0.20442   -0.04726   -0.07072
 13 Cu    0.15518   -0.10635    0.00804
 14 Cu   -0.04506   -0.12484   -0.05216
 15 Cu    0.05808   -0.02163   -0.02713
 16 Cu    0.01851   -0.00041    0.13382
 17 Cu    0.06925   -0.06920    0.04650
 18 Cu   -0.09796   -0.10405    0.03720
 19 Cu    0.09606   -0.07025    0.28474
 20 Cu    0.08040    0.06368    0.08784
 21 Cu    0.02400    0.08860    0.08141
 22 Cu    0.03079   -0.10505    0.05752
 23 Cu   -0.01164    0.09769    0.02860
 24 Cu   -0.01618   -0.08003    0.00276
 25 Cu    0.02867   -0.03248   -0.02634
 26 Cu   -0.03998   -0.02446   -0.02450
 27 Cu   -0.15477   -0.06134   -0.00904
 28 Cu   -0.00575   -0.02506   -0.29696
 29 Cu    0.02577   -0.01620    0.29056
 30 Cu    0.07920    0.26543   -0.22912
 31 Cu   -0.10034    0.02479   -0.05839
 32 Cu   -0.03269    0.01437   -0.03396
 33 Cu    0.09004    0.09271    0.04911
 34 Cu   -0.05105    0.02278    0.06516
 35 Cu   -0.02973    0.06572    0.00361
 36 Cu    0.01556    0.09343    0.00364
 37 Cu   -0.04190    0.08478   -0.06770
 38 Cu    0.02450    0.07468    0.05887
 39 Cu   -0.13737    0.04953    0.02608
 40 Cu   -0.20809   -0.06184   -0.01959
 41 Cu    0.12102   -0.06712   -0.03829
 42 Cu   -0.07006    0.06029    0.01576
 43 Cu    0.04798    0.01994   -0.05983
 44 Cu    0.00381    0.04502    0.10543
 45 Cu    0.04375    0.07167    0.06198
 46 Cu    0.00032    0.02257    0.05210
 47 Cu   -0.03885   -0.00278   -0.00755
 48 Cu   -0.01547   -0.12307   -0.13285
 49 Cu    0.06959    0.14865   -0.06754
 50 Cu   -0.06303    0.39594   -0.52456
 51 Cu   -0.02785    0.16300   -0.01520
 52 Cu    0.01986    0.05831   -0.06953
 53 Cu    0.03976    0.10156   -0.05378
 54 Cl    0.04509   -0.06741    0.07642
 55 Cl   -0.09540    0.10020   -0.08756
 56 Cl   -0.07072   -0.08898    0.12021
 57 Cl   -0.12222    0.23213    0.05609
 58 Cl    0.08394    0.09765    0.10951
 59 Cl    0.18000   -0.02049   -0.02597
 60 Cl    0.20069   -0.22561   -0.12242
 61 Cl   -0.03412   -0.45720    0.20420
 62 Cl   -0.10588    0.23489    0.09226
 63 Cl   -0.20767    0.02262    0.02385
 64 Cl   -0.24105   -0.07954    0.22034
 65 Cl    0.29741    0.06852   -0.06552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.724015    1.983782    9.827810    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.623335    0.571358   11.770998    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189786    0.583543   11.771457    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.868092    1.836514   13.693497    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.601236    0.495371   15.564497    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194676    0.511683   15.560156    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.851507    1.769523   17.432184    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.435913    0.416455   19.287389    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.066585    0.441152   19.349900    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.461376    3.128520   11.825760    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.597914    3.136510   15.565016    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.611719    3.094020   19.369279    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.002411    1.815212    9.995464    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812057    0.561969   11.880134    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115421    1.834066   13.726755    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.783452    0.477036   15.538207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114584    1.778608   17.399492    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.750179    0.516245   19.350723    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.434860    1.882004    9.985559    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.369356    4.543998    9.888219    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.133089    3.151912   11.828570    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.732215    3.204797   11.796520    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.475718    1.860070   13.670056    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496889    4.456008   13.684237    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.222235    3.117366   15.558602    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.825682    3.124276   15.548355    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486795    1.771440   17.405644    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.559075    4.431548   17.400034    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.234510    3.072065   19.245708    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.828176    3.079272   19.181943    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.833859    4.517755   10.130663    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.065552    7.022540    9.897168    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.609387    5.800596   11.884983    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.213864    5.790548   11.841962    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888166    4.440724   13.704600    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.928893    7.091828   13.713928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587763    5.747336   15.536478    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.228834    5.726425   15.580414    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.927267    4.393608   17.408145    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888976    7.035853   17.394465    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.666454    5.750315   19.286843    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.255208    5.741178   19.239825    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114744    4.475309    9.849294    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.333311    7.154651   10.019429    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.847112    5.785080   11.791016    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.095944    4.439941   13.674553    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106442    7.078454   13.667380    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.842205    5.759352   15.559321    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.197241    4.434481   17.433702    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.100204    7.009925   17.492482    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.906636    5.674238   19.328686    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.691902    7.162997    9.875325    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.523434    7.063546   13.677096    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.521430    7.023668   17.469436    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.183247    4.386390   20.861162    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.520979    3.261472    8.364054    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.117055    3.493837    8.198763    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.361462    1.558099   21.202558    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.578014    6.715869   20.932950    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.951652    0.542062    8.072003    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.078783    6.062436    8.091304    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.585423    4.161313   21.054366    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.484299    6.985354   21.225979    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.064746    0.984300    8.259831    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.693512    5.952065    8.139463    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.032265    1.751238   21.007750    ( 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 22:27:31 -4529.065212  -1.50
iter:   2 22:28:29 -4529.058525  -2.57  -2.25
iter:   3 22:29:27 -4528.371100  -3.07  -2.24
iter:   4 22:30:27 -4528.113235  -2.70  -2.42
iter:   5 22:31:24 -4528.047530c -3.77  -2.70
iter:   6 22:32:22 -4528.027417c -3.99  -2.83
iter:   7 22:33:19 -4528.028370c -4.00  -2.92
iter:   8 22:34:30 -4528.016797c -3.99  -3.08
iter:   9 22:35:39 -4528.015040c -5.16  -3.38
iter:  10 22:36:36 -4528.013851c -5.70  -3.43
iter:  11 22:37:42 -4528.012793c -4.92  -3.50
iter:  12 22:38:41 -4528.012558c -5.63  -3.66
iter:  13 22:39:48 -4528.012683c -5.85  -3.88
iter:  14 22:40:46 -4528.012697c -6.31  -3.97
iter:  15 22:41:44 -4528.012510c -6.03  -4.05c
iter:  16 22:42:42 -4528.012504c -6.57  -4.11c
iter:  17 22:43:39 -4528.012445c -7.17  -4.20c
iter:  18 22:44:37 -4528.012405c -6.89  -4.32c
iter:  19 22:45:35 -4528.012394c -7.17  -4.46c
iter:  20 22:46:33 -4528.012396c -7.63c -4.63c

Converged after 20 iterations.

Dipole moment: (-4.133387, -35.293506, -0.010134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +532.195979
Potential:     -556.808509
External:        +0.000000
XC:            -4502.340543
Entropy (-ST):   -0.608413
Local:           -0.755117
--------------------------
Free energy:   -4528.316603
Extrapolated:  -4528.012396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.71264    1.86459
  0   338     -0.63827    1.73493
  0   339     -0.55752    1.48968
  0   340     -0.50661    1.27389

  1   337     -0.62824    1.71102
  1   338     -0.47249    1.11006
  1   339     -0.43650    0.93063
  1   340     -0.24695    0.23127


Fermi level: -0.45039

No gap

Forces in eV/Ang:
  0 Cu    0.03000   -0.30534    0.42123
  1 Cu   -0.06756   -0.13680    0.09805
  2 Cu   -0.00575   -0.12012    0.16791
  3 Cu    0.00403   -0.03325    0.00387
  4 Cu   -0.05933   -0.00170   -0.06138
  5 Cu   -0.03088   -0.06036   -0.01966
  6 Cu    0.06117    0.10788    0.01080
  7 Cu    0.09676    0.17283   -0.11607
  8 Cu    0.07931    0.02674    0.00423
  9 Cu    0.11360    0.08475    0.01027
 10 Cu   -0.05936   -0.05983   -0.03100
 11 Cu   -0.17843   -0.13291    0.11519
 12 Cu    0.11343   -0.01759   -0.13588
 13 Cu    0.14729   -0.01061   -0.01947
 14 Cu   -0.02653   -0.02037   -0.06151
 15 Cu    0.05093    0.12097    0.03747
 16 Cu   -0.04614    0.04407    0.07012
 17 Cu   -0.08592   -0.05316    0.13933
 18 Cu   -0.11949   -0.01503   -0.09182
 19 Cu    0.02895    0.07769    0.31570
 20 Cu    0.02109    0.07051    0.05824
 21 Cu    0.06001   -0.04807    0.01185
 22 Cu    0.05690   -0.08413    0.12007
 23 Cu    0.01400    0.06769    0.06870
 24 Cu   -0.07678   -0.01916   -0.00806
 25 Cu   -0.00073    0.00840    0.03621
 26 Cu    0.02539    0.01339    0.10340
 27 Cu   -0.03038   -0.09515   -0.03945
 28 Cu    0.09551   -0.02080   -0.17984
 29 Cu   -0.01627   -0.07430    0.17201
 30 Cu   -0.01716    0.05075   -0.24585
 31 Cu   -0.05877    0.12395   -0.08526
 32 Cu   -0.07144   -0.03158   -0.06202
 33 Cu    0.13551    0.05507   -0.05384
 34 Cu   -0.03711    0.02643    0.00441
 35 Cu   -0.04663   -0.07820   -0.03309
 36 Cu    0.01039   -0.01579   -0.00453
 37 Cu   -0.05611    0.08044   -0.14461
 38 Cu   -0.01671    0.05177    0.07851
 39 Cu   -0.09372   -0.01078   -0.01811
 40 Cu   -0.10091   -0.03060    0.08870
 41 Cu   -0.02687   -0.20593   -0.06149
 42 Cu   -0.01416    0.08692    0.00941
 43 Cu   -0.05382   -0.06758    0.00480
 44 Cu   -0.04973    0.00982   -0.04078
 45 Cu    0.06265    0.07731    0.07762
 46 Cu    0.04090    0.01561    0.10518
 47 Cu   -0.01473   -0.03977   -0.02169
 48 Cu   -0.05631   -0.06430   -0.04701
 49 Cu    0.11379    0.14601   -0.23326
 50 Cu    0.11749   -0.11383    0.02872
 51 Cu    0.01140    0.07531   -0.07383
 52 Cu    0.01068    0.06265    0.00774
 53 Cu   -0.01237    0.06080   -0.24185
 54 Cl   -0.06169   -0.02827    0.05597
 55 Cl   -0.04517   -0.11291   -0.04511
 56 Cl   -0.06008    0.25464   -0.07051
 57 Cl    0.00725    0.02110    0.05601
 58 Cl    0.09077    0.14106    0.09890
 59 Cl    0.04529   -0.04678    0.04206
 60 Cl    0.20099   -0.04579   -0.10812
 61 Cl   -0.22236    0.07514   -0.23093
 62 Cl    0.03881    0.14047   -0.05509
 63 Cl    0.06041   -0.17167   -0.02248
 64 Cl   -0.27559   -0.08916    0.18483
 65 Cl    0.23419    0.09525   -0.11552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.730262    1.942152    9.860230    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.617887    0.556054   11.777890    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190046    0.573179   11.782919    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.871242    1.833154   13.693200    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.594553    0.493105   15.556911    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189501    0.501816   15.560721    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.851662    1.775307   17.425991    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.443088    0.431488   19.278164    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.076658    0.443125   19.338049    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.472447    3.139514   11.832581    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.589432    3.128111   15.560457    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.603922    3.086408   19.379788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.022078    1.813456    9.981653    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.829973    0.555652   11.876397    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111589    1.826503   13.718641    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.790433    0.484664   15.540005    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111128    1.782499   17.412501    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.748763    0.506824   19.356572    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.423313    1.873407    9.978420    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.380895    4.542216    9.929138    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.138060    3.159740   11.836365    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.738854    3.203923   11.801761    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.481569    1.848397   13.681229    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496593    4.464739   13.691190    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.215504    3.112221   15.558479    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.827100    3.122343   15.548766    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.490282    1.771301   17.407795    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.548641    4.421468   17.395840    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.237529    3.070308   19.217877    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.824527    3.070898   19.203406    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.838731    4.536843   10.108480    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.054784    7.035896    9.892718    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.604207    5.798544   11.878075    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.224233    5.800372   11.843758    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882145    4.443564   13.709456    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.923767    7.089892   13.711319    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.588695    5.750857   15.537406    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.221910    5.737098   15.567390    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.924884    4.402436   17.414482    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875885    7.037719   17.396730    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.645304    5.743880   19.297478    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.260624    5.727303   19.241418    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.107345    4.482223    9.852011    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.331595    7.151686   10.015419    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.846647    5.789767   11.796563    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103396    4.448273   13.683939    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109801    7.082129   13.678044    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.837928    5.755521   15.557852    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.190254    4.423275   17.422997    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.112769    7.026719   17.469750    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.913823    5.680820   19.317150    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.689224    7.171837    9.876238    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.525389    7.072534   13.673713    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.519331    7.030856   17.448891    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.188205    4.379458   20.867542    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.507150    3.262153    8.356517    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.103827    3.512880    8.197826    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.357679    1.566542   21.209204    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.591737    6.738530   20.939751    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.968116    0.545746    8.065393    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.104828    6.052305    8.076859    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.562047    4.149543   21.043583    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.477551    6.996401   21.229556    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.061233    0.958874    8.252161    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.661160    5.930966    8.180620    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.063137    1.772070   20.977827    ( 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 22:48:06 -4528.707629  -2.13
iter:   2 22:49:12 -4528.319047  -3.21  -2.41
iter:   3 22:50:17 -4528.291209  -3.57  -2.59
iter:   4 22:51:17 -4528.196866c -3.71  -2.65
iter:   5 22:52:15 -4528.174845c -3.58  -2.83
iter:   6 22:53:13 -4528.159571c -4.06  -3.14
iter:   7 22:54:11 -4528.162945c -4.66  -3.35
iter:   8 22:55:16 -4528.158212c -4.62  -3.45
iter:   9 22:56:14 -4528.157815c -5.78  -3.71
iter:  10 22:57:19 -4528.157964c -5.64  -3.81
iter:  11 22:58:16 -4528.157938c -5.98  -3.86
iter:  12 22:59:13 -4528.158084c -6.47  -4.00c
iter:  13 23:00:12 -4528.157860c -6.38  -4.12c
iter:  14 23:01:17 -4528.157662c -6.27  -4.26c
iter:  15 23:02:14 -4528.157625c -7.14  -4.41c
iter:  16 23:03:32 -4528.157649c -7.21  -4.50c
iter:  17 23:04:34 -4528.157628c -7.81c -4.60c

Converged after 17 iterations.

Dipole moment: (-1.929773, -35.109990, 0.000949) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +530.847303
Potential:     -555.731162
External:        +0.000000
XC:            -4502.210112
Entropy (-ST):   -0.607578
Local:           -0.759867
--------------------------
Free energy:   -4528.461417
Extrapolated:  -4528.157628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.71118    1.86456
  0   338     -0.63589    1.73277
  0   339     -0.55715    1.49372
  0   340     -0.50345    1.26594

  1   337     -0.62828    1.71465
  1   338     -0.46323    1.07127
  1   339     -0.42566    0.88404
  1   340     -0.24748    0.23533


Fermi level: -0.44896

No gap

Forces in eV/Ang:
  0 Cu    0.02942   -0.00090    0.19893
  1 Cu   -0.06101   -0.04558    0.10518
  2 Cu    0.05082   -0.05767    0.13893
  3 Cu   -0.00801   -0.00213   -0.00250
  4 Cu   -0.05506    0.03554   -0.02015
  5 Cu   -0.00492    0.00074   -0.01919
  6 Cu    0.03522    0.09647    0.00229
  7 Cu    0.10960    0.08683   -0.05874
  8 Cu    0.03096   -0.00675    0.00086
  9 Cu    0.09758    0.02931   -0.04262
 10 Cu   -0.02205   -0.03077   -0.01553
 11 Cu   -0.11980   -0.07646    0.07950
 12 Cu    0.01700    0.06443   -0.07192
 13 Cu    0.04632    0.01995   -0.06205
 14 Cu    0.00363    0.04723   -0.05303
 15 Cu    0.03446    0.11049    0.03258
 16 Cu   -0.03450    0.02710    0.01886
 17 Cu   -0.04018   -0.03442    0.08505
 18 Cu   -0.03080    0.02500   -0.06071
 19 Cu    0.09679    0.00985    0.21695
 20 Cu    0.00125    0.03759    0.03940
 21 Cu    0.06430   -0.08582    0.00488
 22 Cu    0.03871   -0.01765    0.05578
 23 Cu    0.02363    0.00307    0.04540
 24 Cu   -0.06477    0.01135   -0.01575
 25 Cu   -0.02253    0.01098    0.01512
 26 Cu    0.03351    0.00828    0.05117
 27 Cu    0.02110   -0.02946   -0.05344
 28 Cu   -0.00844    0.03237   -0.09199
 29 Cu   -0.06886   -0.09593   -0.01128
 30 Cu   -0.00644   -0.09381   -0.18256
 31 Cu   -0.04015    0.10097   -0.02725
 32 Cu   -0.03217   -0.03116   -0.03896
 33 Cu    0.03221    0.01462   -0.05091
 34 Cu   -0.00281    0.01454   -0.01981
 35 Cu   -0.03950   -0.09491   -0.03628
 36 Cu    0.00060   -0.04154    0.01099
 37 Cu   -0.04418    0.02379   -0.07415
 38 Cu   -0.06163    0.03333    0.02328
 39 Cu   -0.01271   -0.02171    0.02648
 40 Cu   -0.00572   -0.03309    0.06164
 41 Cu   -0.02055   -0.07453   -0.02240
 42 Cu   -0.00197    0.04931   -0.01653
 43 Cu   -0.08667   -0.08133   -0.03408
 44 Cu   -0.01981   -0.00713   -0.02702
 45 Cu    0.01917    0.03424    0.03948
 46 Cu    0.04756   -0.01056    0.05732
 47 Cu   -0.01068   -0.04181   -0.00721
 48 Cu   -0.04585   -0.00578    0.01652
 49 Cu    0.04849    0.03258   -0.15068
 50 Cu    0.03188   -0.09148    0.02083
 51 Cu    0.02732    0.01156   -0.05537
 52 Cu    0.00637    0.02394    0.03858
 53 Cu   -0.03479   -0.00168   -0.13023
 54 Cl   -0.05894   -0.00663   -0.02170
 55 Cl   -0.06626   -0.09779    0.06786
 56 Cl    0.06647   -0.05542    0.12625
 57 Cl    0.01467   -0.04508    0.03852
 58 Cl    0.07901    0.08458   -0.04137
 59 Cl    0.02258   -0.01152   -0.03971
 60 Cl    0.12617    0.02617   -0.05689
 61 Cl   -0.13280    0.25303   -0.07700
 62 Cl    0.05945    0.03461   -0.01772
 63 Cl   -0.02040   -0.08048    0.02033
 64 Cl   -0.21705   -0.09608    0.16426
 65 Cl    0.18087    0.06740   -0.09098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.736755    1.898887    9.893925    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.612225    0.540149   11.785053    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190316    0.562408   11.794833    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874516    1.829662   13.692890    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.587608    0.490750   15.549027    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184122    0.491561   15.561307    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.851823    1.781319   17.419556    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.450545    0.447112   19.268577    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.087127    0.445175   19.325732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.483954    3.150940   11.839671    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580616    3.119381   15.555719    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.595819    3.078497   19.390709    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.042518    1.811630    9.967300    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.848593    0.549087   11.872514    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107606    1.818643   13.710207    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.797688    0.492591   15.541873    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.107536    1.786543   17.426021    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.747292    0.497032   19.362651    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.411313    1.864471    9.971001    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.392887    4.540365    9.971664    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.143225    3.167876   11.844467    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.745754    3.203014   11.807208    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.487650    1.836264   13.692840    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496287    4.473813   13.698416    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.208509    3.106874   15.558350    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.828573    3.120334   15.549194    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.493907    1.771157   17.410029    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.537797    4.410993   17.391483    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.240666    3.068483   19.188952    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.820735    3.062195   19.225713    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.843794    4.556681   10.085426    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.043592    7.049778    9.888093    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.598824    5.796411   11.870895    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.235009    5.810583   11.845626    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875888    4.446516   13.714503    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.918440    7.087880   13.708608    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.589663    5.754517   15.538369    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.214715    5.748189   15.553856    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.922408    4.411611   17.421069    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.862279    7.039658   17.399085    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.623324    5.737192   19.308530    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.266254    5.712882   19.243074    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.099656    4.489408    9.854835    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.329811    7.148606   10.011252    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.846165    5.794638   11.802328    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.111141    4.456933   13.693694    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113291    7.085948   13.689128    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.833484    5.751539   15.556326    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.182993    4.411628   17.411872    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125827    7.044173   17.446126    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.921293    5.687660   19.305161    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.686441    7.181025    9.877187    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.527420    7.081875   13.670197    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.517149    7.038327   17.427537    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.193356    4.372254   20.874174    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.492776    3.262861    8.348684    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.090079    3.532672    8.196852    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.353748    1.575317   21.216111    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.605999    6.762081   20.946819    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.985227    0.549575    8.058524    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.131897    6.041777    8.061847    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.537753    4.137311   21.032376    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.470537    7.007882   21.233274    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.057583    0.932449    8.244190    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.627535    5.909038    8.223393    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.095222    1.793722   20.946728    ( 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 23:06:07 -4528.830911  -2.09
iter:   2 23:07:04 -4528.393069  -3.15  -2.39
iter:   3 23:08:04 -4528.356245  -3.51  -2.56
iter:   4 23:09:02 -4528.231637c -3.64  -2.61
iter:   5 23:10:09 -4528.212347c -3.53  -2.82
iter:   6 23:11:13 -4528.196736c -4.04  -3.12
iter:   7 23:12:11 -4528.199176c -4.60  -3.33
iter:   8 23:13:13 -4528.196229c -5.51  -3.43
iter:   9 23:14:10 -4528.193964c -4.95  -3.54
iter:  10 23:15:13 -4528.193729c -5.61  -3.73
iter:  11 23:16:10 -4528.193770c -5.57  -3.82
iter:  12 23:17:16 -4528.193633c -6.78  -4.00c
iter:  13 23:18:14 -4528.193491c -5.88  -4.09c
iter:  14 23:19:11 -4528.193463c -6.75  -4.35c
iter:  15 23:20:08 -4528.193454c -7.35  -4.51c
iter:  16 23:21:10 -4528.193445c -7.74c -4.58c

Converged after 16 iterations.

Dipole moment: (0.226122, -34.878225, 0.010387) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +530.737279
Potential:     -555.632715
External:        +0.000000
XC:            -4502.234032
Entropy (-ST):   -0.606896
Local:           -0.760529
--------------------------
Free energy:   -4528.496893
Extrapolated:  -4528.193445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.71159    1.86583
  0   338     -0.63463    1.73123
  0   339     -0.55768    1.49798
  0   340     -0.50056    1.25522

  1   337     -0.62906    1.71800
  1   338     -0.45588    1.03760
  1   339     -0.41350    0.82743
  1   340     -0.24940    0.24061


Fermi level: -0.44836

No gap

Forces in eV/Ang:
  0 Cu    0.04319    0.27745    0.02086
  1 Cu   -0.05057    0.05190    0.11172
  2 Cu    0.10621    0.00751    0.10248
  3 Cu   -0.02012    0.03089   -0.00731
  4 Cu   -0.04708    0.07402    0.02258
  5 Cu    0.02217    0.06966   -0.02431
  6 Cu    0.00473    0.08001   -0.00488
  7 Cu    0.12417   -0.00321    0.00377
  8 Cu   -0.02087   -0.04163    0.00013
  9 Cu    0.07711   -0.02816   -0.09923
 10 Cu    0.01698   -0.00097   -0.00185
 11 Cu   -0.05986   -0.01014    0.03622
 12 Cu   -0.07651    0.15122   -0.00907
 13 Cu   -0.06322    0.04720   -0.10528
 14 Cu    0.03688    0.11509   -0.03689
 15 Cu    0.02012    0.09766    0.02601
 16 Cu   -0.02151    0.00688   -0.03837
 17 Cu    0.00854   -0.01154    0.01812
 18 Cu    0.05462    0.06832   -0.03237
 19 Cu    0.15682   -0.05783    0.09535
 20 Cu   -0.01859   -0.00198    0.02309
 21 Cu    0.06627   -0.11698   -0.00157
 22 Cu    0.01562    0.04976   -0.00910
 23 Cu    0.03007   -0.06278    0.01738
 24 Cu   -0.04931    0.04252   -0.02310
 25 Cu   -0.04527    0.01345   -0.00624
 26 Cu    0.04345    0.00115   -0.00997
 27 Cu    0.07814    0.04391   -0.07120
 28 Cu   -0.11636    0.08292    0.00967
 29 Cu   -0.13244   -0.14074   -0.23807
 30 Cu    0.00877   -0.21791   -0.10601
 31 Cu   -0.02229    0.07670    0.03425
 32 Cu    0.00656   -0.02703   -0.01483
 33 Cu   -0.07510   -0.03232   -0.03845
 34 Cu    0.03441    0.00169   -0.04325
 35 Cu   -0.03122   -0.11067   -0.03674
 36 Cu   -0.00905   -0.06663    0.02613
 37 Cu   -0.02749   -0.03362    0.00137
 38 Cu   -0.10553    0.01100   -0.03201
 39 Cu    0.07663   -0.02879    0.06964
 40 Cu    0.09848   -0.03370    0.03375
 41 Cu   -0.01586    0.05551    0.01346
 42 Cu    0.01582    0.01089   -0.04211
 43 Cu   -0.12014   -0.09571   -0.07386
 44 Cu    0.01415   -0.02697   -0.01309
 45 Cu   -0.02521   -0.01147   -0.00102
 46 Cu    0.05252   -0.03746    0.00841
 47 Cu   -0.00583   -0.04174    0.01209
 48 Cu   -0.03268    0.05673    0.08597
 49 Cu   -0.02808   -0.08806   -0.05014
 50 Cu   -0.06226   -0.07248    0.01104
 51 Cu    0.04507   -0.07922   -0.04039
 52 Cu    0.00037   -0.01987    0.07856
 53 Cu   -0.05591   -0.06536   -0.00538
 54 Cl   -0.06922    0.05092   -0.07272
 55 Cl   -0.07734   -0.10072    0.15909
 56 Cl    0.14507   -0.31446    0.23047
 57 Cl    0.03647   -0.10904    0.02672
 58 Cl    0.05669    0.03615   -0.15934
 59 Cl    0.00284    0.05040   -0.11703
 60 Cl    0.04110    0.11442   -0.00987
 61 Cl   -0.00943    0.45110    0.11172
 62 Cl    0.07910   -0.08561    0.02133
 63 Cl   -0.08514    0.01375    0.06861
 64 Cl   -0.16608   -0.09590    0.12405
 65 Cl    0.12493    0.02476   -0.04009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.744492    1.902004    9.886492    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.611016    0.542066   11.790304    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.200012    0.562711   11.803125    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874233    1.829974   13.693300    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580480    0.492990   15.548528    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183480    0.489288   15.560609    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.848780    1.785743   17.413663    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.461832    0.452091   19.273265    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.088731    0.443586   19.309673    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.495349    3.156930   11.834272    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577364    3.113614   15.553997    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.589168    3.064097   19.395308    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.044398    1.824395    9.963401    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.856547    0.550536   11.861694    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110513    1.823180   13.702343    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801277    0.501293   15.544135    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.103285    1.784205   17.434310    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.751008    0.484424   19.375409    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.419057    1.867222    9.968599    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.417160    4.522898   10.022559    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.139222    3.170794   11.849261    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.752624    3.195267   11.812430    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.491085    1.833770   13.694836    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496195    4.473929   13.703099    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203412    3.105156   15.556999    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.825926    3.117090   15.547632    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500963    1.767030   17.410117    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.541571    4.409581   17.383442    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.221681    3.085508   19.149221    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805884    3.039301   19.229806    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847115    4.558900   10.060337    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.040108    7.067013    9.879760    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.598109    5.797672   11.867663    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.234494    5.816267   11.844522    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875382    4.448735   13.715324    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.916673    7.079899   13.704550    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587244    5.751139   15.540971    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.209024    5.750771   15.549904    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.910402    4.417021   17.416086    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.858448    7.038354   17.410022    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.618246    5.726544   19.317790    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.258836    5.708161   19.239164    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.096998    4.504076    9.853209    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.328215    7.139642    9.999752    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.850485    5.797501   11.805189    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112007    4.459683   13.697549    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118542    7.086326   13.692236    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.830462    5.745840   15.555204    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.173584    4.406272   17.414327    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126907    7.039865   17.435688    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.910835    5.691481   19.301387    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.695481    7.179331    9.884453    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.529109    7.086399   13.672001    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.510169    7.033419   17.420729    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.185347    4.369036   20.873102    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.495022    3.266807    8.358875    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.043040    3.447387    8.242417    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.333561    1.580002   21.233281    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.597898    6.792249   20.936802    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.018928    0.570038    8.036676    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.159376    6.047675    8.041462    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.563010    4.217223   21.022674    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.444174    6.996977   21.245724    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.087879    0.910350    8.253649    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.561980    5.877887    8.286683    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.159938    1.820022   20.896241    ( 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 23:22:41 -4528.505247  -2.21
iter:   2 23:23:39 -4528.595654  -3.14  -2.61
iter:   3 23:24:42 -4528.386136c -3.58  -2.52
iter:   4 23:25:39 -4528.311509c -3.89  -2.76
iter:   5 23:26:39 -4528.303704c -3.93  -3.02
iter:   6 23:27:41 -4528.299802c -4.53  -3.17
iter:   7 23:28:39 -4528.296218c -4.67  -3.29
iter:   8 23:29:47 -4528.296675c -5.58  -3.41
iter:   9 23:30:37 -4528.296215c -4.97  -3.52
iter:  10 23:31:24 -4528.295936c -5.73  -3.79
iter:  11 23:32:11 -4528.296201c -5.92  -3.88
iter:  12 23:32:58 -4528.295936c -6.27  -3.95
iter:  13 23:33:45 -4528.295952c -6.50  -4.10c
iter:  14 23:34:32 -4528.295766c -6.35  -4.11c
iter:  15 23:35:20 -4528.295751c -7.35  -4.46c
iter:  16 23:36:07 -4528.295775c -7.09  -4.58c
iter:  17 23:36:55 -4528.295784c -7.52c -4.68c

Converged after 17 iterations.

Dipole moment: (2.362715, -34.572584, -0.012205) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +533.215412
Potential:     -557.560345
External:        +0.000000
XC:            -4502.890631
Entropy (-ST):   -0.600962
Local:           -0.759739
--------------------------
Free energy:   -4528.596265
Extrapolated:  -4528.295784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.68668    1.86169
  0   338     -0.61720    1.74090
  0   339     -0.54177    1.51926
  0   340     -0.47685    1.24559

  1   337     -0.60828    1.72012
  1   338     -0.42222    0.97756
  1   339     -0.37607    0.75207
  1   340     -0.22645    0.23787


Fermi level: -0.42671

No gap

Forces in eV/Ang:
  0 Cu    0.09709    0.11104    0.17943
  1 Cu   -0.01892    0.06519    0.07610
  2 Cu    0.08160    0.02131    0.05494
  3 Cu   -0.01022    0.03320   -0.00339
  4 Cu   -0.03574    0.05507    0.02055
  5 Cu    0.02089    0.07515   -0.01627
  6 Cu   -0.01022    0.03246   -0.01697
  7 Cu    0.09467   -0.01450    0.02964
  8 Cu   -0.00025    0.00322    0.00313
  9 Cu    0.05330   -0.01303   -0.07537
 10 Cu    0.00650    0.02384    0.00429
 11 Cu   -0.07614    0.01764    0.03825
 12 Cu   -0.05485    0.09191   -0.02455
 13 Cu   -0.08520    0.01723   -0.09215
 14 Cu    0.02762    0.08748   -0.02520
 15 Cu    0.02565    0.04109    0.00310
 16 Cu    0.01395    0.00005   -0.05357
 17 Cu    0.05030   -0.06259   -0.02171
 18 Cu    0.03954    0.02294    0.04017
 19 Cu    0.12781   -0.02433    0.00697
 20 Cu   -0.01141   -0.02745    0.02684
 21 Cu    0.07937   -0.10180    0.04208
 22 Cu    0.00754    0.05352   -0.01967
 23 Cu    0.02603   -0.06218   -0.01673
 24 Cu   -0.03249    0.04816   -0.01090
 25 Cu   -0.03029    0.01473   -0.00789
 26 Cu   -0.00472   -0.01785   -0.05906
 27 Cu    0.05317    0.06159   -0.06201
 28 Cu   -0.10605    0.02754    0.12215
 29 Cu   -0.02368    0.06661   -0.00616
 30 Cu    0.06514   -0.12300   -0.00118
 31 Cu   -0.06360    0.10857    0.07324
 32 Cu    0.02948   -0.04018   -0.04644
 33 Cu   -0.09560   -0.04132   -0.01138
 34 Cu    0.02681   -0.00778   -0.04575
 35 Cu   -0.03443   -0.05397   -0.01453
 36 Cu   -0.00834   -0.04156    0.02601
 37 Cu   -0.01826   -0.03630    0.02118
 38 Cu   -0.10877    0.01907   -0.06066
 39 Cu    0.07043   -0.01497    0.04860
 40 Cu    0.07516   -0.01626    0.02109
 41 Cu   -0.00087    0.08763    0.02428
 42 Cu    0.01248    0.02511   -0.01371
 43 Cu   -0.10280   -0.04149   -0.01739
 44 Cu    0.02178   -0.02529    0.03152
 45 Cu   -0.01909   -0.02664   -0.02649
 46 Cu    0.05169   -0.03093    0.00636
 47 Cu   -0.00033   -0.01374    0.00307
 48 Cu   -0.02363    0.03855    0.09619
 49 Cu   -0.02972   -0.08728   -0.00651
 50 Cu   -0.07401   -0.06007   -0.07076
 51 Cu    0.01593   -0.07522   -0.01515
 52 Cu   -0.00612   -0.04211    0.07590
 53 Cu   -0.04136   -0.04424    0.00758
 54 Cl    0.00641    0.02145   -0.07971
 55 Cl   -0.12077   -0.03892    0.10754
 56 Cl    0.12493   -0.10605    0.01917
 57 Cl   -0.02890   -0.04815   -0.02020
 58 Cl    0.02997    0.04228   -0.17361
 59 Cl   -0.02619    0.01898   -0.10334
 60 Cl    0.07730   -0.01431   -0.04142
 61 Cl   -0.06474    0.09893   -0.05422
 62 Cl    0.13829   -0.01697    0.04904
 63 Cl   -0.14846    0.00913    0.03879
 64 Cl   -0.09099   -0.15575    0.06221
 65 Cl    0.05164    0.07985   -0.03403

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.771543    1.901512    9.916884    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.606222    0.550149   11.808329    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.222115    0.566481   11.814832    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875501    1.834556   13.691225    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.567355    0.501252   15.547706    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.182861    0.493775   15.558218    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.839682    1.792913   17.398779    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.485328    0.456071   19.282233    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.094936    0.442471   19.287495    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.514995    3.163592   11.823667    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572427    3.109865   15.549006    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.572919    3.059553   19.406384    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.048115    1.845025    9.949646    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.853444    0.550133   11.834943    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115278    1.835341   13.687754    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811718    0.513666   15.545893    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.101328    1.786099   17.439130    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.767226    0.458662   19.378263    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.425574    1.863475    9.968728    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.463662    4.507357   10.082992    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.139106    3.172661   11.860674    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.773748    3.174020   11.826403    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496045    1.835170   13.694389    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499002    4.466943   13.707933    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192387    3.109060   15.553347    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.820283    3.114386   15.541935    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507990    1.763824   17.393206    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.543086    4.414090   17.366328    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.189312    3.096990   19.120137    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.790057    3.036561   19.240579    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864658    4.546642   10.033883    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.018125    7.104334    9.885139    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.601386    5.790593   11.855585    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.219723    5.816506   11.851019    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876419    4.450456   13.715455    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.907319    7.067928   13.700097    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584125    5.746204   15.548966    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.199580    5.751766   15.549293    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884177    4.430728   17.405708    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.863226    7.036806   17.430685    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.615230    5.715377   19.336628    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.256936    5.715316   19.244524    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.093436    4.515323    9.853008    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.311741    7.129560    9.981857    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.861282    5.800655   11.821478    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112493    4.459750   13.702584    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.130358    7.084019   13.699717    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824416    5.738538   15.556774    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.160925    4.403379   17.423796    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.128117    7.028473   17.418550    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.893717    5.689803   19.272386    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.700145    7.170552    9.893364    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.531017    7.087926   13.683167    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.496115    7.024335   17.414763    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.191361    4.374761   20.864257    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.464052    3.260061    8.372444    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.028378    3.388164    8.279843    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.317865    1.581125   21.239985    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.615231    6.832496   20.913385    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.051774    0.591455    8.000328    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.197735    6.042888    8.016521    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.551970    4.268979   21.008500    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.438356    6.991455   21.263017    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.071114    0.885441    8.261733    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.491421    5.819111    8.361586    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.223998    1.858048   20.844150    ( 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 23:38:11 -4528.657580  -1.97
iter:   2 23:39:00 -4528.551402  -3.20  -2.51
iter:   3 23:39:49 -4528.500394c -3.70  -2.58
iter:   4 23:40:37 -4528.421658c -3.09  -2.64
iter:   5 23:41:26 -4528.400534c -4.40  -2.99
iter:   6 23:42:14 -4528.387043c -3.95  -3.08
iter:   7 23:43:03 -4528.384411c -4.86  -3.24
iter:   8 23:43:51 -4528.384432c -4.95  -3.42
iter:   9 23:44:40 -4528.384016c -5.76  -3.63
iter:  10 23:45:28 -4528.384276c -5.38  -3.73
iter:  11 23:46:18 -4528.383672c -5.81  -3.74
iter:  12 23:47:07 -4528.383577c -6.55  -3.92
iter:  13 23:47:56 -4528.383534c -6.47  -4.04c
iter:  14 23:48:45 -4528.383498c -6.21  -4.15c
iter:  15 23:49:34 -4528.383485c -7.11  -4.40c
iter:  16 23:50:23 -4528.383479c -6.91  -4.51c
iter:  17 23:51:12 -4528.383494c -7.52c -4.62c

Converged after 17 iterations.

Dipole moment: (2.710636, -34.062459, 0.000112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +536.375308
Potential:     -560.029735
External:        +0.000000
XC:            -4503.680360
Entropy (-ST):   -0.595145
Local:           -0.751134
--------------------------
Free energy:   -4528.681066
Extrapolated:  -4528.383494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.67204    1.86552
  0   338     -0.59960    1.74104
  0   339     -0.52766    1.53210
  0   340     -0.45910    1.24517

  1   337     -0.58910    1.71643
  1   338     -0.38865    0.89838
  1   339     -0.33861    0.66167
  1   340     -0.21647    0.25444


Fermi level: -0.40905

No gap

Forces in eV/Ang:
  0 Cu    0.07237   -0.01677    0.25235
  1 Cu    0.01639    0.01720    0.00843
  2 Cu   -0.02385   -0.02825    0.01878
  3 Cu   -0.00370    0.00159    0.01719
  4 Cu    0.00276   -0.00075   -0.00782
  5 Cu    0.01582    0.04264   -0.00957
  6 Cu    0.00831   -0.01129    0.01795
  7 Cu    0.04576   -0.00130   -0.02646
  8 Cu    0.07755    0.07354   -0.02214
  9 Cu    0.01197    0.01792   -0.03238
 10 Cu   -0.01932    0.05703    0.01229
 11 Cu   -0.07731    0.02160   -0.00067
 12 Cu    0.00170    0.01446   -0.07447
 13 Cu   -0.03933   -0.02351   -0.00456
 14 Cu    0.00530    0.00099    0.00431
 15 Cu    0.00843   -0.04265   -0.02489
 16 Cu    0.02055   -0.00434   -0.02186
 17 Cu    0.04655   -0.01952   -0.06525
 18 Cu    0.01185   -0.02983    0.07252
 19 Cu    0.02541    0.03010   -0.02451
 20 Cu    0.03041   -0.03769    0.01586
 21 Cu    0.06014   -0.03351    0.04396
 22 Cu    0.00432    0.01912    0.00010
 23 Cu    0.00980   -0.01811   -0.05691
 24 Cu   -0.00343    0.04352    0.00773
 25 Cu    0.00398    0.01922    0.01008
 26 Cu   -0.05778    0.00095    0.01896
 27 Cu   -0.03077    0.00916    0.00474
 28 Cu   -0.03213   -0.01683    0.08841
 29 Cu   -0.01908    0.05604   -0.05188
 30 Cu    0.12532    0.06351    0.11805
 31 Cu   -0.05135    0.07951    0.04256
 32 Cu    0.01340   -0.01594   -0.06228
 33 Cu   -0.02140   -0.01209   -0.01500
 34 Cu   -0.00081   -0.00378   -0.04198
 35 Cu   -0.01630    0.04013    0.00608
 36 Cu   -0.01012   -0.00195   -0.00482
 37 Cu   -0.00542   -0.01589    0.00487
 38 Cu   -0.03492   -0.01670   -0.02074
 39 Cu    0.02060    0.01586   -0.02382
 40 Cu    0.02491    0.00430   -0.01505
 41 Cu   -0.00919    0.05662   -0.02874
 42 Cu    0.06092    0.03466   -0.02233
 43 Cu   -0.09174   -0.01613    0.01160
 44 Cu   -0.01091   -0.01800    0.03781
 45 Cu    0.01218   -0.01723   -0.05072
 46 Cu    0.02992   -0.01341    0.00258
 47 Cu    0.01975    0.03420   -0.03559
 48 Cu   -0.00604   -0.01150    0.05223
 49 Cu   -0.01412   -0.03122    0.04467
 50 Cu   -0.04229   -0.02264   -0.09633
 51 Cu   -0.05924   -0.07401    0.02750
 52 Cu   -0.02398   -0.05061    0.02967
 53 Cu    0.00945    0.03553   -0.02544
 54 Cl    0.01835   -0.01163    0.00835
 55 Cl   -0.03349   -0.00367   -0.00230
 56 Cl   -0.01526   -0.00281   -0.16642
 57 Cl   -0.07774    0.06212    0.02230
 58 Cl    0.00023    0.03867   -0.09975
 59 Cl   -0.02819   -0.06513   -0.00053
 60 Cl    0.06384   -0.08434   -0.02672
 61 Cl    0.02751   -0.04470    0.00678
 62 Cl    0.14948    0.05903    0.07746
 63 Cl   -0.10650   -0.07718    0.03193
 64 Cl   -0.05958   -0.06390    0.00993
 65 Cl   -0.03372    0.00996    0.01131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.792336    1.899331    9.968752    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.602065    0.551851   11.822153    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.229933    0.559791   11.828582    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875365    1.836510   13.691768    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.560155    0.507139   15.544972    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184452    0.502060   15.555013    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.839105    1.798982   17.395834    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.505189    0.461207   19.278008    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.108126    0.447192   19.279819    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.526766    3.169547   11.816270    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567224    3.114104   15.547192    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.551897    3.058450   19.413912    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.051762    1.859260    9.931631    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.848339    0.546216   11.821187    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117659    1.842114   13.680330    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.818811    0.518118   15.544332    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.102211    1.788101   17.438843    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.777986    0.447186   19.376302    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.425826    1.858027    9.976678    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.489495    4.506328   10.106175    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.145823    3.171135   11.871473    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.792787    3.158381   11.838175    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500285    1.837448   13.696526    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502730    4.461926   13.704186    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184539    3.116584   15.551888    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817410    3.116516   15.541193    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.504020    1.763690   17.390922    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.538472    4.415761   17.356459    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.172945    3.099960   19.121730    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.776627    3.034837   19.231450    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.888516    4.546661   10.030051    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.000602    7.129621    9.891163    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.602764    5.784126   11.840972    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212294    5.815415   11.849323    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876852    4.451246   13.708989    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.899258    7.064276   13.697400    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582253    5.742928   15.552007    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193126    5.751119   15.546587    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.867829    4.435227   17.400563    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.867902    7.038440   17.436447    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.617255    5.711613   19.344388    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.257031    5.722551   19.241861    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.099883    4.524006    9.848427    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.287972    7.119669    9.973692    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.862532    5.798744   11.831607    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114912    4.459229   13.699967    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.140912    7.080221   13.705802    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.823940    5.738433   15.553286    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.154775    4.400998   17.432485    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.128790    7.022420   17.411627    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.884342    5.686142   19.245352    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.694168    7.159468    9.892256    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.528796    7.082619   13.693408    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491345    7.026929   17.404254    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.192178    4.378377   20.859701    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.442041    3.250002    8.380569    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.034640    3.366592    8.274592    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.308223    1.587756   21.247293    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.627533    6.849997   20.889627    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.056378    0.588803    7.987762    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.222764    6.031323    8.001865    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.541158    4.290130   21.011506    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.465045    6.999434   21.275252    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.042116    0.871226    8.273090    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.451788    5.788158    8.391922    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.247099    1.872064   20.831957    ( 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 23:52:28 -4528.589671  -2.36
iter:   2 23:53:17 -4528.467319  -3.50  -2.68
iter:   3 23:54:05 -4528.461219c -4.16  -2.87
iter:   4 23:54:54 -4528.449249c -4.34  -2.90
iter:   5 23:55:43 -4528.433978c -4.00  -3.00
iter:   6 23:56:31 -4528.429021c -4.52  -3.31
iter:   7 23:57:20 -4528.430178c -5.35  -3.46
iter:   8 23:58:09 -4528.429630c -5.79  -3.54
iter:   9 23:58:58 -4528.428947c -5.42  -3.70
iter:  10 23:59:48 -4528.428892c -5.92  -3.97
iter:  11 00:00:36 -4528.428742c -6.12  -3.98
iter:  12 00:01:26 -4528.428697c -6.65  -4.17c
iter:  13 00:02:15 -4528.428715c -6.21  -4.33c
iter:  14 00:03:04 -4528.428709c -7.20  -4.51c
iter:  15 00:03:53 -4528.428693c -7.19  -4.61c
iter:  16 00:04:42 -4528.428695c -7.87c -4.70c

Converged after 16 iterations.

Dipole moment: (1.873364, -34.067968, 0.003137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +536.457398
Potential:     -560.057462
External:        +0.000000
XC:            -4503.774774
Entropy (-ST):   -0.594114
Local:           -0.756799
--------------------------
Free energy:   -4528.725752
Extrapolated:  -4528.428695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.67885    1.86868
  0   338     -0.60204    1.73689
  0   339     -0.53048    1.52689
  0   340     -0.46635    1.25914

  1   337     -0.59267    1.71472
  1   338     -0.38542    0.86141
  1   339     -0.33665    0.63441
  1   340     -0.22628    0.26699


Fermi level: -0.41332

No gap

Forces in eV/Ang:
  0 Cu    0.01374    0.02782    0.09326
  1 Cu    0.01028   -0.00768   -0.01948
  2 Cu   -0.06145   -0.04721   -0.00112
  3 Cu    0.00048   -0.01059    0.02709
  4 Cu    0.03369   -0.01749   -0.01162
  5 Cu    0.01299    0.01384   -0.00788
  6 Cu   -0.00254   -0.02076    0.01276
  7 Cu    0.00563    0.03444    0.02226
  8 Cu    0.09542    0.07645   -0.05072
  9 Cu   -0.01287    0.02528   -0.00340
 10 Cu   -0.01837    0.04685    0.00655
 11 Cu   -0.05852    0.02767   -0.00050
 12 Cu    0.04219    0.00488   -0.07214
 13 Cu   -0.01035   -0.02566    0.02944
 14 Cu    0.00090   -0.03852    0.03219
 15 Cu   -0.01917   -0.05796   -0.00926
 16 Cu    0.01270   -0.01297   -0.01445
 17 Cu    0.05465    0.00122   -0.06258
 18 Cu    0.00683   -0.04812    0.06918
 19 Cu    0.00466    0.00562   -0.02155
 20 Cu    0.06126   -0.03360    0.00708
 21 Cu    0.02636    0.01741   -0.01108
 22 Cu   -0.00163   -0.00913    0.00797
 23 Cu   -0.00417    0.00532   -0.04101
 24 Cu    0.01454    0.02547    0.00071
 25 Cu    0.01343    0.01109    0.01476
 26 Cu   -0.05370   -0.00225    0.01311
 27 Cu   -0.07202   -0.00242    0.03205
 28 Cu   -0.01847   -0.00813    0.04033
 29 Cu    0.01532    0.10207    0.02493
 30 Cu    0.05044    0.01409    0.02561
 31 Cu   -0.04876    0.03668    0.03929
 32 Cu   -0.00787    0.02157   -0.03114
 33 Cu    0.02250    0.02517    0.01848
 34 Cu   -0.01246    0.00662   -0.01969
 35 Cu    0.00773    0.06088    0.00625
 36 Cu   -0.00853    0.01399   -0.01500
 37 Cu    0.00580   -0.00421    0.00269
 38 Cu    0.02011   -0.02865    0.02463
 39 Cu   -0.01046    0.01644   -0.05249
 40 Cu   -0.01992    0.02298    0.00715
 41 Cu   -0.02628    0.01953   -0.05179
 42 Cu    0.10092   -0.00831   -0.04066
 43 Cu   -0.06057    0.00893   -0.00208
 44 Cu   -0.00582   -0.00747    0.03704
 45 Cu    0.02533   -0.00830   -0.03680
 46 Cu   -0.00918    0.00012   -0.01450
 47 Cu    0.01754    0.03528   -0.03059
 48 Cu   -0.00015   -0.02546   -0.00242
 49 Cu    0.00743    0.00701    0.04931
 50 Cu   -0.00728   -0.03207   -0.03489
 51 Cu   -0.09523   -0.05318    0.06549
 52 Cu   -0.02245   -0.03136   -0.00004
 53 Cu    0.03697    0.05350   -0.02698
 54 Cl    0.02808   -0.01651    0.03665
 55 Cl    0.01835    0.02356   -0.04871
 56 Cl   -0.02009   -0.01800    0.02655
 57 Cl   -0.06006    0.04752   -0.02627
 58 Cl   -0.02090    0.04857   -0.04665
 59 Cl   -0.03368   -0.06208    0.01293
 60 Cl    0.01779   -0.05903   -0.00490
 61 Cl    0.02952   -0.07840   -0.09672
 62 Cl    0.11852    0.05670    0.04006
 63 Cl   -0.04999   -0.12060    0.06672
 64 Cl   -0.00860   -0.02011   -0.02047
 65 Cl   -0.07104   -0.03159    0.03127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.809272    1.906340   10.010107    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.599667    0.553198   11.831565    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.228937    0.550050   11.839637    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874944    1.837206   13.696405    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.559357    0.510046   15.542282    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187673    0.510576   15.551392    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.838313    1.802156   17.394654    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.521809    0.469738   19.278555    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.129973    0.460764   19.265138    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.534446    3.176179   11.808941    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.561556    3.123411   15.547255    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.529687    3.062274   19.419958    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.058774    1.872249    9.908965    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.842118    0.541967   11.814452    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120296    1.843895   13.679622    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.820981    0.515394   15.543175    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.104180    1.788114   17.434684    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.793207    0.437960   19.366501    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.427555    1.848650    9.989405    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.510355    4.504062   10.122021    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.158452    3.165074   11.879618    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810062    3.147982   11.843431    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.503058    1.838743   13.699394    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505009    4.457778   13.696564    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180532    3.126186   15.550729    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816440    3.120057   15.543043    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.495350    1.763853   17.389826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.527295    4.417854   17.353292    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.157046    3.104095   19.126968    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.767640    3.045952   19.223042    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.909751    4.542318   10.028788    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.981138    7.154378    9.901876    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.602445    5.782516   11.827757    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.208873    5.817569   11.850848    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876035    4.452536   13.701102    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.894491    7.067719   13.695637    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579527    5.740985   15.552430    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189242    5.749313   15.544869    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.857889    4.434600   17.400454    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.871287    7.040496   17.433803    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.617560    5.712116   19.352787    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.252421    5.731259   19.235070    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.118398    4.527717    9.838980    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.261059    7.112683    9.967287    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.863060    5.795824   11.843742    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119802    4.457278   13.693024    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.147263    7.077224   13.707793    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.825803    5.741972   15.546844    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.149525    4.397374   17.439350    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.129361    7.017423   17.411754    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.875022    5.678258   19.227621    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.677516    7.142788    9.903002    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.524359    7.074777   13.701679    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491917    7.033693   17.393263    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.199557    4.380771   20.861711    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.425632    3.243991    8.380113    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.041750    3.352551    8.283081    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.295015    1.595594   21.246849    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.637058    6.870679   20.863500    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.054578    0.580997    7.978407    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.242142    6.018439    7.993090    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.534887    4.293793   21.000576    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.500272    7.009564   21.286932    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.012808    0.842581    8.292548    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.425650    5.760017    8.413069    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.250832    1.878839   20.825841    ( 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 00:05:57 -4528.538837  -2.44
iter:   2 00:06:46 -4528.495958  -3.64  -2.81
iter:   3 00:07:35 -4528.482869c -4.36  -2.96
iter:   4 00:08:24 -4528.468707c -4.61  -2.98
iter:   5 00:09:12 -4528.464722c -4.26  -3.15
iter:   6 00:10:02 -4528.462958c -4.78  -3.38
iter:   7 00:10:50 -4528.462428c -5.44  -3.56
iter:   8 00:11:39 -4528.462380c -5.94  -3.67
iter:   9 00:12:28 -4528.462127c -5.86  -3.86
iter:  10 00:13:18 -4528.462061c -5.90  -4.05c
iter:  11 00:14:07 -4528.462010c -6.55  -4.08c
iter:  12 00:14:57 -4528.462020c -6.93  -4.23c
iter:  13 00:15:47 -4528.461988c -6.29  -4.33c
iter:  14 00:16:36 -4528.461987c -7.24  -4.54c
iter:  15 00:17:26 -4528.461955c -7.23  -4.63c
iter:  16 00:18:15 -4528.461953c -7.98c -4.83c

Converged after 16 iterations.

Dipole moment: (1.116437, -34.269608, 0.005538) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +537.600368
Potential:     -560.962314
External:        +0.000000
XC:            -4504.053592
Entropy (-ST):   -0.593023
Local:           -0.749904
--------------------------
Free energy:   -4528.758465
Extrapolated:  -4528.461953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.67962    1.87033
  0   338     -0.59795    1.72876
  0   339     -0.52961    1.52586
  0   340     -0.46898    1.27406

  1   337     -0.59178    1.71396
  1   338     -0.38042    0.83982
  1   339     -0.33205    0.61715
  1   340     -0.22982    0.27668


Fermi level: -0.41273

No gap

Forces in eV/Ang:
  0 Cu   -0.00916   -0.02425   -0.01588
  1 Cu   -0.00991   -0.00390   -0.03111
  2 Cu   -0.07086   -0.04427   -0.00380
  3 Cu    0.00224   -0.00705    0.01313
  4 Cu    0.03890   -0.01518   -0.00949
  5 Cu    0.00692   -0.01428   -0.00716
  6 Cu   -0.01705   -0.00676   -0.00373
  7 Cu   -0.00777    0.02520    0.00317
  8 Cu    0.07156    0.02293   -0.05529
  9 Cu   -0.02181    0.01670    0.04051
 10 Cu    0.00249    0.01134   -0.00373
 11 Cu   -0.00673    0.03565   -0.02027
 12 Cu    0.04470    0.00214   -0.03779
 13 Cu    0.01646   -0.00446    0.04009
 14 Cu   -0.00672   -0.04443    0.04265
 15 Cu   -0.03119   -0.03476    0.00876
 16 Cu   -0.01016   -0.01272    0.00413
 17 Cu    0.04027    0.04530   -0.01921
 18 Cu    0.02466   -0.02604    0.01750
 19 Cu    0.00408   -0.02504   -0.02720
 20 Cu    0.05193   -0.01065    0.01346
 21 Cu    0.00246    0.04069   -0.04638
 22 Cu    0.00570   -0.02643    0.00956
 23 Cu   -0.00145    0.01599   -0.00379
 24 Cu    0.01535   -0.00264   -0.01184
 25 Cu    0.00461   -0.00072    0.01040
 26 Cu   -0.00765    0.01692    0.00424
 27 Cu   -0.06142    0.00009    0.01968
 28 Cu    0.00316   -0.00579    0.01064
 29 Cu   -0.02678    0.01021    0.00261
 30 Cu    0.03515    0.04785    0.03343
 31 Cu   -0.03908   -0.04381    0.01579
 32 Cu   -0.01042    0.04539   -0.00327
 33 Cu    0.03678    0.02628    0.02174
 34 Cu   -0.00775    0.01954   -0.00361
 35 Cu    0.01785    0.03902    0.00477
 36 Cu    0.00310    0.01780   -0.01818
 37 Cu    0.00654    0.00510   -0.00534
 38 Cu    0.03232   -0.01193    0.04030
 39 Cu   -0.01761    0.00724   -0.04800
 40 Cu   -0.04236    0.02724    0.01976
 41 Cu   -0.03667   -0.00522   -0.04856
 42 Cu    0.06808   -0.03334   -0.01832
 43 Cu   -0.02916    0.02154   -0.00229
 44 Cu    0.00700   -0.01142    0.00376
 45 Cu    0.01646   -0.00093   -0.00330
 46 Cu   -0.03651    0.00990   -0.02082
 47 Cu    0.00452    0.00720   -0.00637
 48 Cu    0.00600   -0.01018   -0.05507
 49 Cu    0.02575    0.02314    0.02739
 50 Cu    0.00589    0.03424   -0.01636
 51 Cu   -0.12375   -0.01324    0.08511
 52 Cu   -0.00911    0.00384   -0.01826
 53 Cu    0.04739    0.04481   -0.00614
 54 Cl    0.01873    0.00343    0.04353
 55 Cl    0.03450   -0.01969   -0.04029
 56 Cl   -0.06994   -0.06090    0.02543
 57 Cl   -0.03395    0.04613   -0.00054
 58 Cl   -0.02935    0.04123   -0.00262
 59 Cl   -0.02328   -0.05610    0.01158
 60 Cl   -0.00439   -0.03106   -0.00848
 61 Cl    0.06943   -0.00127   -0.03199
 62 Cl    0.06572    0.05260   -0.01442
 63 Cl    0.00592   -0.12316    0.08483
 64 Cl   -0.00369    0.04313   -0.04081
 65 Cl   -0.03657   -0.06702    0.03944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.820398    1.908883   10.037100    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.597407    0.555029   11.832686    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.218947    0.537536   11.847333    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874578    1.836925   13.701268    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.563696    0.510403   15.539846    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191351    0.515070   15.547882    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.835864    1.803327   17.393755    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.533057    0.478685   19.281085    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.153624    0.473308   19.248941    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.537482    3.182888   11.808957    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.558562    3.131008   15.547270    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.514413    3.068675   19.420417    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.067692    1.882660    9.890278    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.840187    0.538641   11.815068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121581    1.839999   13.684899    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.817895    0.509153   15.543438    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.104177    1.785324   17.431835    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808906    0.437546   19.360591    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.435080    1.840703   10.001106    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.526275    4.496429   10.129371    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.171994    3.158937   11.887066    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.822338    3.145877   11.842007    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505906    1.836608   13.701993    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.506432    4.456813   13.690452    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180101    3.132091   15.548388    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815883    3.122052   15.545855    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488444    1.765211   17.390691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513939    4.420061   17.352590    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.144834    3.108112   19.133308    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.756872    3.053479   19.217856    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.930148    4.548102   10.035311    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.963332    7.165028    9.909138    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.601541    5.788098   11.818492    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.210900    5.822410   11.852669    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875001    4.456180   13.694204    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.894134    7.074705   13.694835    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577923    5.741598   15.550129    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187201    5.748374   15.543193    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.853587    4.432337   17.403172    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.871306    7.043051   17.425997    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.613119    5.714925   19.360394    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.243196    5.737864   19.223831    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.138972    4.528533    9.830933    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.239022    7.109250    9.962309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.864103    5.791648   11.851165    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.124528    4.455601   13.687194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.147036    7.076267   13.705717    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.827790    5.745160   15.541289    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.145788    4.393632   17.437708    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.132312    7.015555   17.416582    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.867552    5.677702   19.213559    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.650430    7.128945    9.921760    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.519905    7.069555   13.705093    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498344    7.044103   17.385105    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.205980    4.382407   20.867576    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.419436    3.237409    8.377477    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.030189    3.324538    8.290219    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.278595    1.608437   21.249056    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.635682    6.888560   20.842093    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.052050    0.569848    7.973606    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.257193    6.004753    7.983622    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.545401    4.304354   20.988677    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.531643    7.022114   21.292966    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.998998    0.808786    8.317719    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.403355    5.745437    8.424770    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.253380    1.876559   20.822056    ( 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 00:19:36 -4528.572495  -2.55
iter:   2 00:20:25 -4528.525587  -3.66  -2.80
iter:   3 00:21:14 -4528.507775c -4.33  -2.94
iter:   4 00:22:02 -4528.492922c -4.71  -3.00
iter:   5 00:22:51 -4528.489593c -4.22  -3.17
iter:   6 00:23:38 -4528.487973c -4.83  -3.44
iter:   7 00:24:27 -4528.487452c -5.58  -3.61
iter:   8 00:25:15 -4528.487491c -6.02  -3.70
iter:   9 00:26:03 -4528.487228c -5.85  -3.87
iter:  10 00:26:51 -4528.487153c -6.22  -4.07c
iter:  11 00:27:39 -4528.487057c -6.37  -4.07c
iter:  12 00:28:28 -4528.487065c -6.39  -4.24c
iter:  13 00:29:16 -4528.487034c -6.59  -4.46c
iter:  14 00:30:04 -4528.487027c -7.37  -4.67c
iter:  15 00:30:52 -4528.487020c -7.47c -4.73c

Converged after 15 iterations.

Dipole moment: (1.322481, -34.625838, 0.006479) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +538.384805
Potential:     -561.566968
External:        +0.000000
XC:            -4504.261057
Entropy (-ST):   -0.592631
Local:           -0.747484
--------------------------
Free energy:   -4528.783335
Extrapolated:  -4528.487020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.67943    1.86992
  0   338     -0.59622    1.72433
  0   339     -0.53035    1.52798
  0   340     -0.47101    1.28274

  1   337     -0.59196    1.71406
  1   338     -0.37753    0.82505
  1   339     -0.32880    0.60274
  1   340     -0.23265    0.28315


Fermi level: -0.41288

No gap

Forces in eV/Ang:
  0 Cu   -0.00683   -0.02769   -0.07965
  1 Cu   -0.04215    0.01195   -0.00802
  2 Cu   -0.02840   -0.00492   -0.00525
  3 Cu    0.00217    0.00540   -0.00811
  4 Cu    0.01707   -0.00390    0.00303
  5 Cu   -0.00031   -0.02589   -0.00060
  6 Cu   -0.01756    0.01990   -0.01416
  7 Cu    0.00090    0.01567   -0.00220
  8 Cu    0.01490   -0.03160   -0.03480
  9 Cu   -0.00311    0.00315    0.04878
 10 Cu    0.02124   -0.01899   -0.01174
 11 Cu    0.02571    0.02798   -0.02533
 12 Cu    0.03925   -0.01423   -0.00377
 13 Cu    0.01122    0.02909    0.01990
 14 Cu   -0.01067   -0.01352    0.02814
 15 Cu   -0.01793    0.00251    0.01900
 16 Cu   -0.02045    0.00222    0.01044
 17 Cu    0.03159    0.05803    0.00254
 18 Cu    0.02383   -0.00584   -0.01235
 19 Cu   -0.00167   -0.01775   -0.05164
 20 Cu    0.01957    0.00458    0.01150
 21 Cu   -0.00004    0.01789   -0.03196
 22 Cu    0.01008   -0.02121   -0.00280
 23 Cu    0.00872    0.00751    0.03231
 24 Cu    0.00357   -0.02070   -0.01991
 25 Cu   -0.00696   -0.00900    0.00211
 26 Cu    0.02844    0.03551   -0.02186
 27 Cu   -0.02177    0.00731    0.00051
 28 Cu    0.01421   -0.00884    0.00142
 29 Cu   -0.03179   -0.02272    0.00168
 30 Cu   -0.03010   -0.03451   -0.04224
 31 Cu   -0.04910   -0.06037   -0.00016
 32 Cu   -0.00922    0.03765    0.02404
 33 Cu    0.03592    0.00635    0.02533
 34 Cu    0.00625    0.02217    0.00704
 35 Cu    0.00827   -0.00135    0.00601
 36 Cu    0.00939    0.00900   -0.01219
 37 Cu    0.00715    0.01076   -0.00294
 38 Cu    0.01272    0.01265    0.02637
 39 Cu    0.00154   -0.00616   -0.01625
 40 Cu   -0.04288    0.02394    0.01867
 41 Cu   -0.03256   -0.01614   -0.02349
 42 Cu    0.03350   -0.03163   -0.00074
 43 Cu   -0.02085    0.01005   -0.02450
 44 Cu    0.01768   -0.01866   -0.02852
 45 Cu   -0.00084    0.00158    0.03134
 46 Cu   -0.03381    0.00694   -0.01338
 47 Cu   -0.00647   -0.01660    0.02149
 48 Cu    0.00099    0.01281   -0.06188
 49 Cu    0.03896    0.02198   -0.01743
 50 Cu   -0.00197    0.06006    0.00140
 51 Cu   -0.11312    0.00311    0.08117
 52 Cu    0.00549    0.02858   -0.01666
 53 Cu    0.02436    0.00853    0.01118
 54 Cl    0.02331    0.02279    0.02875
 55 Cl    0.00533   -0.04456   -0.03322
 56 Cl   -0.01046   -0.01413    0.11399
 57 Cl    0.00071    0.02409   -0.00660
 58 Cl   -0.02023    0.03033    0.00848
 59 Cl   -0.03474   -0.05300   -0.00124
 60 Cl   -0.00562   -0.01274    0.00649
 61 Cl    0.04035    0.04807   -0.02470
 62 Cl    0.03137    0.03338   -0.03605
 63 Cl    0.03729   -0.08914    0.08706
 64 Cl    0.02354    0.02459   -0.05041
 65 Cl   -0.01272   -0.04564    0.05408

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.826406    1.909566   10.051188    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.589545    0.558535   11.833286    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206866    0.528159   11.852336    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874111    1.837844   13.703662    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.570013    0.510369   15.539174    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194567    0.516567   15.545251    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.833043    1.807283   17.393372    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.540745    0.486358   19.280536    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.172356    0.479226   19.236250    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.538356    3.186576   11.814086    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.560123    3.135779   15.546706    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.505906    3.078813   19.417639    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.077417    1.885808    9.875375    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.837415    0.541431   11.819715    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120800    1.836231   13.693898    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812921    0.504218   15.545941    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.102407    1.784500   17.428465    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.823298    0.447620   19.353208    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.442527    1.835600   10.007986    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.532689    4.494162   10.115983    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.184386    3.153883   11.892402    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.830880    3.146230   11.835676    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508879    1.833742   13.703150    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509529    4.456197   13.689160    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180600    3.134912   15.544325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814679    3.123581   15.549097    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485509    1.772328   17.388876    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502419    4.423563   17.353999    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.141585    3.105578   19.148164    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.746910    3.060004   19.210255    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.939991    4.543521   10.038683    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.944512    7.162997    9.917470    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.599809    5.796183   11.814959    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.216994    5.824650   11.856646    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875733    4.461262   13.688659    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.894707    7.079916   13.695570    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578441    5.742682   15.546472    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187827    5.747970   15.542274    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.853224    4.430984   17.409637    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.873764    7.043164   17.415825    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.607395    5.722790   19.366534    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.233278    5.741514   19.212887    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.160351    4.523346    9.823792    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.218460    7.108642    9.957904    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.866137    5.784572   11.851102    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.127424    4.453786   13.685715    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.142392    7.075791   13.701884    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.829624    5.746238   15.540261    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.144726    4.394760   17.430564    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.139203    7.016538   17.419299    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.863037    5.682986   19.205297    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.614108    7.117438    9.944680    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.516929    7.067878   13.706201    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507244    7.052685   17.381348    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.211894    4.385334   20.874663    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.417940    3.226459    8.371943    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.030677    3.315158    8.303239    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.269182    1.618215   21.246067    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.631541    6.901389   20.826290    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.037728    0.548380    7.972984    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.262952    5.993338    7.982497    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.555669    4.310433   20.977949    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.565806    7.039084   21.291831    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.988675    0.774551    8.346763    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.400187    5.742612    8.413831    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.242436    1.864447   20.837062    ( 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 00:32:08 -4528.581894  -2.65
iter:   2 00:33:10 -4528.551863  -3.73  -2.85
iter:   3 00:34:27 -4528.527429c -4.31  -2.90
iter:   4 00:35:16 -4528.511778c -4.63  -3.05
iter:   5 00:36:05 -4528.508941c -4.39  -3.24
iter:   6 00:36:53 -4528.508051c -4.90  -3.47
iter:   7 00:37:42 -4528.507494c -5.48  -3.63
iter:   8 00:38:31 -4528.507385c -6.01  -3.76
iter:   9 00:39:20 -4528.507204c -5.71  -3.93
iter:  10 00:40:09 -4528.507211c -6.60  -4.13c
iter:  11 00:40:58 -4528.507248c -6.18  -4.11c
iter:  12 00:41:46 -4528.507262c -6.64  -4.28c
iter:  13 00:42:35 -4528.507160c -6.28  -4.38c
iter:  14 00:43:24 -4528.507156c -7.56c -4.65c

Converged after 14 iterations.

Dipole moment: (0.826576, -35.232782, -0.001794) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +538.931533
Potential:     -561.997627
External:        +0.000000
XC:            -4504.401379
Entropy (-ST):   -0.592842
Local:           -0.743262
--------------------------
Free energy:   -4528.803577
Extrapolated:  -4528.507156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.67610    1.86805
  0   338     -0.59416    1.72373
  0   339     -0.52957    1.53169
  0   340     -0.46927    1.28304

  1   337     -0.59000    1.71368
  1   338     -0.37260    0.80996
  1   339     -0.32596    0.59839
  1   340     -0.23164    0.28510


Fermi level: -0.41107

No gap

Forces in eV/Ang:
  0 Cu    0.00111   -0.04053   -0.06382
  1 Cu   -0.05419    0.01654    0.01268
  2 Cu    0.01202    0.02340   -0.01007
  3 Cu    0.00222    0.00689   -0.02287
  4 Cu   -0.00998    0.00426    0.00955
  5 Cu   -0.00806   -0.02328    0.00774
  6 Cu    0.00157    0.03292   -0.01073
  7 Cu    0.01574    0.00771   -0.01481
  8 Cu   -0.01528   -0.04299   -0.00707
  9 Cu    0.01849   -0.00852    0.03672
 10 Cu    0.02312   -0.03227   -0.01348
 11 Cu    0.04188    0.01094   -0.02382
 12 Cu    0.02029   -0.03941    0.02041
 13 Cu   -0.00506    0.02795   -0.01030
 14 Cu   -0.00971    0.01395    0.00593
 15 Cu    0.00593    0.02652    0.00812
 16 Cu   -0.01030    0.01348    0.01027
 17 Cu    0.00768    0.05321    0.02271
 18 Cu    0.01817    0.01192   -0.01356
 19 Cu    0.00438   -0.01450   -0.02582
 20 Cu   -0.00317    0.02752   -0.00755
 21 Cu   -0.00889    0.01181   -0.01669
 22 Cu    0.00675   -0.01187   -0.00718
 23 Cu    0.01617    0.00392    0.04454
 24 Cu   -0.00738   -0.02544   -0.01695
 25 Cu   -0.00919   -0.01217   -0.00704
 26 Cu    0.02890    0.02706   -0.02627
 27 Cu    0.01084    0.00486   -0.01343
 28 Cu    0.00866   -0.00591   -0.01087
 29 Cu   -0.02673   -0.03149    0.03762
 30 Cu   -0.00052   -0.00104   -0.00957
 31 Cu   -0.04949   -0.07103   -0.01023
 32 Cu    0.00439    0.01479    0.02460
 33 Cu    0.00930   -0.02649   -0.00329
 34 Cu    0.01815    0.01685    0.01204
 35 Cu   -0.00489   -0.02463    0.00722
 36 Cu    0.01293    0.00245   -0.00786
 37 Cu    0.00654    0.01531   -0.00572
 38 Cu   -0.00592    0.01750    0.00314
 39 Cu    0.01608   -0.00031    0.01970
 40 Cu   -0.03499    0.01521    0.01209
 41 Cu   -0.01690   -0.01948    0.01495
 42 Cu   -0.02822   -0.00742    0.03986
 43 Cu   -0.02422   -0.00256   -0.00485
 44 Cu    0.01264   -0.02208   -0.04519
 45 Cu   -0.01298    0.00857    0.04426
 46 Cu   -0.01696   -0.00057    0.00138
 47 Cu   -0.01328   -0.01821    0.02833
 48 Cu   -0.00927    0.02686   -0.03562
 49 Cu    0.03683    0.02405   -0.04514
 50 Cu   -0.00744    0.04926    0.00616
 51 Cu   -0.07882    0.01243    0.06968
 52 Cu    0.01618    0.03309   -0.01282
 53 Cu   -0.00405   -0.01692    0.01275
 54 Cl    0.02098    0.03974    0.01111
 55 Cl   -0.00991   -0.06461   -0.04045
 56 Cl    0.00770   -0.06983    0.04699
 57 Cl    0.03502    0.03093   -0.00534
 58 Cl   -0.01012    0.00634    0.01498
 59 Cl   -0.02671    0.00026    0.00065
 60 Cl   -0.01476   -0.02023   -0.01777
 61 Cl   -0.00312    0.09009   -0.03264
 62 Cl   -0.00339   -0.00454   -0.04078
 63 Cl    0.04859   -0.03951    0.06135
 64 Cl    0.01999   -0.00969   -0.00457
 65 Cl    0.02904   -0.00186    0.00900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.836860    1.902536   10.062441    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.577431    0.564376   11.834149    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198891    0.522355   11.854950    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874793    1.838833   13.703120    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572793    0.509909   15.538932    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195992    0.513659   15.544047    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.828789    1.813304   17.388828    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.552512    0.496442   19.283789    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191135    0.482724   19.216677    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.545316    3.192071   11.822507    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.562186    3.135338   15.543487    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.502769    3.087945   19.411705    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.091960    1.885786    9.862688    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.836659    0.544533   11.819250    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119424    1.833131   13.700106    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810459    0.501924   15.548202    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.099402    1.784224   17.430072    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.841662    0.457766   19.350867    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.455458    1.829945   10.014640    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.548056    4.483437   10.118412    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194840    3.152895   11.897305    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.840418    3.147404   11.832072    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.513063    1.827854   13.702913    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.513359    4.457132   13.693628    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.179626    3.133473   15.538393    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812627    3.121527   15.549802    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486304    1.779789   17.382993    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.491406    4.426077   17.351935    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.131768    3.106324   19.147755    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.732471    3.063388   19.215673    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.954803    4.546034   10.039045    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.917073    7.159242    9.921222    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.599568    5.805932   11.812586    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.222701    5.825740   11.860669    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877781    4.468854   13.686515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.894348    7.083165   13.696912    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579260    5.745176   15.542833    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187403    5.751255   15.540697    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.848218    4.433797   17.412652    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875575    7.045249   17.412995    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.593206    5.727482   19.376108    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.220596    5.743952   19.205009    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.174791    4.522863    9.824164    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.196155    7.105560    9.948325    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.871441    5.777461   11.849600    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.129225    4.454006   13.690687    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.137329    7.075906   13.699375    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.828314    5.745365   15.541632    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.138732    4.395038   17.419783    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.150717    7.020094   17.415020    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.853683    5.694138   19.191131    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.571080    7.106870    9.980238    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.516191    7.071233   13.705022    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.512501    7.059169   17.377665    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.223611    4.391843   20.883516    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.411165    3.211559    8.361230    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.013176    3.276295    8.327228    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.257348    1.637585   21.246363    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.627927    6.922896   20.811413    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.035781    0.536153    7.966805    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.276482    5.975407    7.971154    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.568886    4.337484   20.958062    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.586796    7.052887   21.291865    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.989307    0.729866    8.379727    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.381119    5.726141    8.427156    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.254574    1.863240   20.830675    ( 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 00:44:41 -4528.628167  -2.50
iter:   2 00:45:29 -4528.590293  -3.54  -2.75
iter:   3 00:46:18 -4528.546069c -4.20  -2.82
iter:   4 00:47:07 -4528.529279c -4.58  -2.99
iter:   5 00:47:56 -4528.524591c -4.25  -3.17
iter:   6 00:48:45 -4528.523991c -4.81  -3.43
iter:   7 00:49:34 -4528.523233c -5.42  -3.57
iter:   8 00:50:22 -4528.522981c -6.06  -3.68
iter:   9 00:51:11 -4528.522745c -5.46  -3.81
iter:  10 00:52:00 -4528.522749c -6.15  -4.06c
iter:  11 00:52:49 -4528.522778c -6.87  -4.21c
iter:  12 00:53:38 -4528.522744c -7.08  -4.21c
iter:  13 00:54:27 -4528.522710c -6.78  -4.33c
iter:  14 00:55:16 -4528.522709c -7.48c -4.52c

Converged after 14 iterations.

Dipole moment: (1.129344, -35.708286, -0.001484) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.491022
Potential:     -563.213543
External:        +0.000000
XC:            -4504.767473
Entropy (-ST):   -0.591980
Local:           -0.736725
--------------------------
Free energy:   -4528.818699
Extrapolated:  -4528.522709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.67013    1.86689
  0   338     -0.58764    1.72019
  0   339     -0.52751    1.54226
  0   340     -0.46255    1.27527

  1   337     -0.58510    1.71400
  1   338     -0.36312    0.78864
  1   339     -0.31451    0.57183
  1   340     -0.22951    0.29227


Fermi level: -0.40604

No gap

Forces in eV/Ang:
  0 Cu    0.01747   -0.02392   -0.00429
  1 Cu   -0.05199    0.01058    0.03776
  2 Cu    0.04483    0.04485   -0.00195
  3 Cu    0.00074    0.01280   -0.02848
  4 Cu   -0.02544    0.01728    0.01306
  5 Cu   -0.01161    0.00017    0.01193
  6 Cu    0.01889    0.02523   -0.00571
  7 Cu    0.02211   -0.00182   -0.01814
  8 Cu   -0.03663   -0.03411    0.02184
  9 Cu    0.02348   -0.01064    0.00547
 10 Cu    0.01379   -0.01752   -0.00911
 11 Cu    0.03361    0.00029   -0.02507
 12 Cu   -0.01128   -0.04015    0.04501
 13 Cu   -0.03270    0.02193   -0.01900
 14 Cu   -0.00328    0.04394   -0.01602
 15 Cu    0.02727    0.03979   -0.01061
 16 Cu    0.00668    0.03478    0.00268
 17 Cu   -0.01064    0.02164    0.02339
 18 Cu    0.01652    0.03742   -0.01785
 19 Cu   -0.00408   -0.01087   -0.06330
 20 Cu   -0.01644    0.02756   -0.00866
 21 Cu    0.00573   -0.01421    0.02152
 22 Cu   -0.00614    0.01700   -0.01632
 23 Cu    0.01679   -0.00991    0.02719
 24 Cu   -0.01244   -0.00651   -0.00982
 25 Cu   -0.00447   -0.00234   -0.01254
 26 Cu    0.01928    0.02081   -0.01987
 27 Cu    0.03347   -0.00013   -0.01650
 28 Cu    0.00885    0.00076    0.01104
 29 Cu    0.01538   -0.00493    0.00257
 30 Cu   -0.04123   -0.05256    0.01095
 31 Cu   -0.04626   -0.03991   -0.02952
 32 Cu    0.00547   -0.02259    0.02464
 33 Cu   -0.01816   -0.04907    0.00924
 34 Cu    0.02342   -0.00525    0.01008
 35 Cu   -0.01672   -0.03262    0.00010
 36 Cu    0.01184   -0.01382    0.00094
 37 Cu    0.00567    0.00117    0.00216
 38 Cu   -0.02553    0.02230   -0.02734
 39 Cu    0.03285   -0.00178    0.04060
 40 Cu   -0.00860    0.01299   -0.01279
 41 Cu   -0.00059   -0.01109    0.04546
 42 Cu   -0.05241    0.00353    0.04640
 43 Cu   -0.03252   -0.02082   -0.00973
 44 Cu    0.00757   -0.01318   -0.02037
 45 Cu   -0.01406    0.00370    0.02849
 46 Cu    0.00747   -0.01109    0.00903
 47 Cu   -0.00793   -0.01131    0.02574
 48 Cu   -0.01139    0.02914    0.01101
 49 Cu    0.01474    0.01081   -0.04262
 50 Cu   -0.01914    0.03059   -0.01833
 51 Cu   -0.02349    0.01471    0.02868
 52 Cu    0.01376    0.01263   -0.01208
 53 Cu   -0.03161   -0.03570    0.01397
 54 Cl    0.03775    0.02362   -0.01250
 55 Cl   -0.05361   -0.04844   -0.01497
 56 Cl    0.03880   -0.00172    0.01730
 57 Cl    0.03876    0.02549   -0.01481
 58 Cl   -0.01554   -0.00660    0.03143
 59 Cl   -0.03308   -0.02682    0.00235
 60 Cl    0.01310   -0.04841    0.00010
 61 Cl   -0.00962    0.07529   -0.00667
 62 Cl   -0.00066   -0.02262   -0.02506
 63 Cl    0.06037   -0.00131    0.00757
 64 Cl    0.04740   -0.03289   -0.03655
 65 Cl    0.00184    0.04011    0.01894

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.839131    1.898394   10.063228    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.565540    0.567438   11.837212    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198005    0.524750   11.854410    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874909    1.840498   13.699380    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572932    0.511277   15.540616    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195395    0.512203   15.544983    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.830427    1.818721   17.388337    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.557016    0.499944   19.281506    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.193542    0.478977   19.215819    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548122    3.191321   11.828462    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566146    3.133408   15.541343    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.507644    3.093353   19.405125    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.095991    1.878545    9.865020    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.831828    0.549219   11.820167    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117724    1.836060   13.703400    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811093    0.504754   15.548045    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.099006    1.788277   17.429745    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.845829    0.469757   19.353035    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.461607    1.832557   10.015892    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.547654    4.480331   10.099696    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.197815    3.155753   11.896925    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.842148    3.149050   11.829865    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.513444    1.827434   13.700844    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.517133    4.456906   13.698819    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.178990    3.131666   15.534613    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811637    3.120965   15.549266    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488444    1.786293   17.379647    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490628    4.427255   17.350915    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.133720    3.104217   19.156359    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.730322    3.065077   19.216616    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.953467    4.540291   10.044360    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.902407    7.145422    9.919318    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.599747    5.808359   11.816371    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.224534    5.819596   11.862561    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881786    4.471379   13.686703    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893314    7.081441   13.698194    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581866    5.744969   15.540225    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189493    5.752370   15.540442    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.846820    4.435882   17.412887    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.880581    7.045842   17.413673    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.587177    5.732988   19.375815    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.215763    5.743034   19.205312    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.175401    4.520043    9.829724    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.184230    7.103493    9.945837    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.873368    5.771846   11.843446    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.127900    4.454408   13.696099    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.134023    7.074668   13.698344    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.827552    5.744212   15.545792    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.137353    4.400422   17.414768    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.157685    7.024617   17.410172    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.850491    5.702351   19.186370    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.547938    7.105371    9.996526    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.517462    7.074039   13.702095    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.513224    7.058592   17.379249    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.230854    4.397250   20.886463    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.406359    3.198606    8.353354    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.017225    3.268308    8.333499    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.261394    1.647231   21.242185    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.622206    6.923782   20.812462    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.023377    0.522948    7.969843    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.276361    5.963230    7.970658    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.572747    4.351402   20.951016    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.599450    7.058641   21.284940    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.997169    0.716280    8.394420    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.390889    5.725986    8.413440    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.249090    1.859460   20.842076    ( 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 00:56:32 -4528.563812  -3.02
iter:   2 00:57:21 -4528.544712  -4.20  -3.05
iter:   3 00:58:09 -4528.543733c -4.78  -3.18
iter:   4 00:58:57 -4528.537279c -4.89  -3.20
iter:   5 00:59:46 -4528.535670c -4.76  -3.40
iter:   6 01:00:34 -4528.534865c -5.16  -3.67
iter:   7 01:01:22 -4528.535047c -6.02  -3.82
iter:   8 01:02:10 -4528.534735c -5.79  -3.90
iter:   9 01:02:59 -4528.534701c -6.52  -4.24c
iter:  10 01:03:47 -4528.534745c -6.53  -4.36c
iter:  11 01:04:35 -4528.534752c -7.30  -4.44c
iter:  12 01:05:24 -4528.534748c -7.45c -4.51c

Converged after 12 iterations.

Dipole moment: (0.595767, -36.107704, 0.001043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.367662
Potential:     -563.115879
External:        +0.000000
XC:            -4504.750865
Entropy (-ST):   -0.592574
Local:           -0.739379
--------------------------
Free energy:   -4528.831035
Extrapolated:  -4528.534748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66847    1.86506
  0   338     -0.58830    1.72221
  0   339     -0.52777    1.54386
  0   340     -0.46068    1.26751

  1   337     -0.58458    1.71320
  1   338     -0.35965    0.77303
  1   339     -0.31456    0.57282
  1   340     -0.23057    0.29540


Fermi level: -0.40585

No gap

Forces in eV/Ang:
  0 Cu    0.01877   -0.02276    0.03266
  1 Cu   -0.02327   -0.01562    0.02689
  2 Cu    0.03026    0.02743    0.00269
  3 Cu    0.00173   -0.00317   -0.01523
  4 Cu   -0.01761    0.01107    0.00285
  5 Cu   -0.01153    0.00879    0.00594
  6 Cu    0.02760    0.00276    0.00128
  7 Cu    0.01778   -0.00195   -0.01352
  8 Cu   -0.01796   -0.00073    0.02491
  9 Cu    0.01520   -0.00556   -0.01172
 10 Cu   -0.00323   -0.00220    0.00338
 11 Cu    0.01788   -0.00202   -0.02022
 12 Cu   -0.01336   -0.03505    0.02590
 13 Cu   -0.02878   -0.01521   -0.01967
 14 Cu    0.00006    0.02552   -0.02393
 15 Cu    0.02739    0.02217   -0.01698
 16 Cu    0.01743    0.02830    0.00197
 17 Cu   -0.01929    0.00389   -0.00100
 18 Cu    0.00129    0.02369   -0.00161
 19 Cu   -0.00199    0.00934   -0.01750
 20 Cu   -0.00477    0.02074   -0.01250
 21 Cu    0.00020   -0.00273    0.01830
 22 Cu   -0.01371    0.01358   -0.00432
 23 Cu    0.00977   -0.00035    0.00475
 24 Cu   -0.00798    0.00253    0.00485
 25 Cu    0.00434    0.00346   -0.00416
 26 Cu   -0.00095   -0.00224    0.00919
 27 Cu    0.01829   -0.01093   -0.00110
 28 Cu    0.00654    0.00053   -0.01390
 29 Cu    0.02883    0.01758    0.01719
 30 Cu   -0.01615   -0.02982   -0.01323
 31 Cu   -0.02800   -0.02401   -0.01837
 32 Cu   -0.00342   -0.02643    0.00982
 33 Cu   -0.02033   -0.03520    0.00123
 34 Cu    0.01053   -0.01535    0.01069
 35 Cu   -0.01286   -0.01003   -0.00055
 36 Cu    0.00679   -0.00076    0.01126
 37 Cu    0.00248    0.00623    0.00093
 38 Cu   -0.01227    0.01186   -0.02138
 39 Cu    0.01293    0.01221    0.03473
 40 Cu    0.00105    0.00374   -0.03226
 41 Cu    0.01315   -0.00115    0.04051
 42 Cu   -0.04924    0.00268    0.03395
 43 Cu   -0.03315   -0.02220   -0.00690
 44 Cu   -0.01152    0.00040    0.00162
 45 Cu   -0.00056    0.00878    0.00453
 46 Cu    0.01309   -0.00549    0.01596
 47 Cu   -0.00121    0.01232    0.00853
 48 Cu   -0.00753    0.01453    0.02960
 49 Cu   -0.00246    0.01563   -0.02114
 50 Cu   -0.02233    0.01065   -0.02761
 51 Cu    0.00484    0.01263   -0.00881
 52 Cu    0.00494   -0.00130   -0.00683
 53 Cu   -0.03034   -0.01852    0.00225
 54 Cl    0.01323    0.00945   -0.00352
 55 Cl   -0.01325   -0.03831   -0.03992
 56 Cl    0.02780   -0.01127   -0.00708
 57 Cl    0.03856    0.03731   -0.02277
 58 Cl   -0.00554    0.00522    0.02192
 59 Cl   -0.01716    0.00203    0.00825
 60 Cl    0.00259   -0.06296    0.00908
 61 Cl   -0.01245    0.04047   -0.01662
 62 Cl   -0.00357   -0.01902    0.01229
 63 Cl    0.02708   -0.01658   -0.00829
 64 Cl    0.00781   -0.03234    0.01544
 65 Cl    0.01381    0.04446   -0.01673

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.846812    1.889179   10.072083    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552655    0.567292   11.843823    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.201870    0.529115   11.855043    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875867    1.840994   13.694277    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.570027    0.513731   15.541376    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193008    0.511272   15.546147    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.833536    1.823304   17.385630    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.565397    0.504227   19.279951    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.196503    0.476644   19.213408    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554583    3.192378   11.832173    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567499    3.130917   15.539091    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.512590    3.097799   19.397544    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.100755    1.870168    9.867209    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.825607    0.549277   11.815891    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116531    1.840606   13.701214    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815963    0.510001   15.545870    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.100375    1.795378   17.432006    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.849901    0.477525   19.354579    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.467812    1.835360   10.016682    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.553733    4.476279   10.092786    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201303    3.161326   11.896979    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.846209    3.149257   11.831817    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.512693    1.827179   13.698925    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.521223    4.457341   13.704428    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.176568    3.130200   15.531658    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811266    3.119989   15.547676    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.490796    1.791083   17.376896    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489474    4.425784   17.348592    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.131916    3.103704   19.153997    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.729511    3.068219   19.221709    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.953302    4.532943   10.041942    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882928    7.134564    9.915554    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.599009    5.807343   11.819075    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.223285    5.811910   11.866167    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885619    4.472260   13.689344    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890255    7.079286   13.698750    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584330    5.745645   15.540520    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190116    5.755516   15.540050    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.842129    4.441038   17.410108    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885027    7.048819   17.420863    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.579245    5.736608   19.374554    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.213025    5.742405   19.211003    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.170111    4.518860    9.838437    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.168070    7.097795    9.938531    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.874904    5.768616   11.841813    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.127856    4.456584   13.702186    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.133450    7.073476   13.700478    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.825798    5.744753   15.550207    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133504    4.404289   17.412899    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.164331    7.030903   17.401462    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.842592    5.712533   19.174247    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.527354    7.105291   10.011648    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.519087    7.077081   13.698898    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.508864    7.056679   17.379328    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.239865    4.402829   20.888773    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.398229    3.183044    8.340949    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.017487    3.251199    8.344694    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.267132    1.663060   21.237093    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.620666    6.932332   20.813511    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.018263    0.514647    7.968991    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.282144    5.942396    7.967980    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.574339    4.373517   20.941404    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.606462    7.062491   21.283614    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.004527    0.694792    8.407234    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.387887    5.714751    8.417735    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.256649    1.866146   20.839772    ( 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 01:06:39 -4528.576971  -2.91
iter:   2 01:07:27 -4528.554315  -4.15  -3.04
iter:   3 01:08:15 -4528.551958c -4.77  -3.18
iter:   4 01:09:02 -4528.547186c -4.87  -3.23
iter:   5 01:09:50 -4528.545925c -4.64  -3.37
iter:   6 01:10:38 -4528.544442c -5.08  -3.63
iter:   7 01:11:26 -4528.544609c -6.04  -3.80
iter:   8 01:12:15 -4528.544418c -5.80  -3.86
iter:   9 01:13:03 -4528.544353c -6.48  -4.17c
iter:  10 01:13:51 -4528.544355c -6.48  -4.31c
iter:  11 01:14:38 -4528.544373c -7.23  -4.41c
iter:  12 01:15:25 -4528.544380c -7.36  -4.45c
iter:  13 01:16:13 -4528.544364c -7.61c -4.58c

Converged after 13 iterations.

Dipole moment: (0.151396, -36.488233, 0.003147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.748920
Potential:     -563.405749
External:        +0.000000
XC:            -4504.856424
Entropy (-ST):   -0.592533
Local:           -0.734845
--------------------------
Free energy:   -4528.840631
Extrapolated:  -4528.544364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66685    1.86420
  0   338     -0.58648    1.72009
  0   339     -0.52810    1.54831
  0   340     -0.45829    1.26075

  1   337     -0.58298    1.71158
  1   338     -0.35549    0.75781
  1   339     -0.31090    0.56174
  1   340     -0.23336    0.30490


Fermi level: -0.40491

No gap

Forces in eV/Ang:
  0 Cu    0.00747   -0.00937    0.03711
  1 Cu    0.00582   -0.03219   -0.00019
  2 Cu    0.00576   -0.00076    0.00665
  3 Cu   -0.00313   -0.00619    0.00250
  4 Cu   -0.00171    0.00641   -0.00766
  5 Cu   -0.00029    0.01837   -0.00283
  6 Cu    0.02234   -0.01866    0.00128
  7 Cu   -0.00198    0.00114   -0.00115
  8 Cu    0.00159    0.02541    0.02092
  9 Cu   -0.00452   -0.00629   -0.01893
 10 Cu   -0.01272    0.01589    0.00830
 11 Cu    0.00790    0.00843   -0.01858
 12 Cu   -0.01172   -0.01803    0.01344
 13 Cu   -0.02360   -0.03134   -0.00140
 14 Cu   -0.00026    0.00749   -0.01756
 15 Cu    0.01018    0.00726   -0.01134
 16 Cu    0.01735    0.01105   -0.00566
 17 Cu   -0.01459   -0.01383   -0.00546
 18 Cu   -0.00082    0.01867   -0.00024
 19 Cu   -0.00428    0.00483   -0.01738
 20 Cu    0.00779    0.00410   -0.00992
 21 Cu   -0.00222   -0.00101    0.00596
 22 Cu   -0.01013    0.01625    0.00603
 23 Cu    0.00156    0.00062   -0.00888
 24 Cu    0.00474    0.01316    0.01061
 25 Cu    0.00799    0.01304    0.00149
 26 Cu   -0.00213   -0.01506    0.01982
 27 Cu   -0.00038   -0.00779    0.00544
 28 Cu    0.00779    0.01249   -0.00588
 29 Cu    0.03794    0.03538    0.00193
 30 Cu   -0.01083   -0.01656    0.01649
 31 Cu   -0.00665   -0.01256   -0.00548
 32 Cu   -0.00707   -0.02431   -0.00872
 33 Cu   -0.02274   -0.01748   -0.01193
 34 Cu   -0.00393   -0.02177    0.00875
 35 Cu   -0.00455    0.00789   -0.00039
 36 Cu    0.00092    0.00673    0.01342
 37 Cu    0.00162    0.00089    0.00239
 38 Cu    0.00952    0.00153   -0.00836
 39 Cu   -0.00520    0.01970    0.00715
 40 Cu    0.00954    0.00997   -0.02791
 41 Cu    0.01164    0.00590    0.02043
 42 Cu   -0.02654   -0.02169    0.01768
 43 Cu   -0.02288   -0.01088    0.00156
 44 Cu   -0.02830    0.01597    0.01887
 45 Cu    0.01079    0.00338   -0.01295
 46 Cu    0.01059    0.00330    0.01369
 47 Cu    0.00663    0.01978   -0.00621
 48 Cu    0.00098    0.00756    0.02409
 49 Cu   -0.02011    0.01442    0.00694
 50 Cu   -0.01408   -0.00673   -0.01884
 51 Cu    0.00844   -0.00163   -0.01581
 52 Cu   -0.00797   -0.01450   -0.00072
 53 Cu   -0.01729    0.00335   -0.00724
 54 Cl    0.00068   -0.01691   -0.00154
 55 Cl   -0.01100   -0.00315   -0.00529
 56 Cl    0.02150   -0.03694   -0.02247
 57 Cl    0.01642    0.03010   -0.01710
 58 Cl    0.00343    0.01328    0.02594
 59 Cl   -0.00622   -0.02182    0.01092
 60 Cl    0.00600   -0.05705    0.00741
 61 Cl   -0.00252    0.00997   -0.01003
 62 Cl    0.00814    0.00607    0.00825
 63 Cl   -0.00168   -0.00571   -0.02262
 64 Cl    0.01226   -0.00214   -0.00562
 65 Cl   -0.00449    0.03458   -0.00690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.851373    1.882956   10.082491    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.543945    0.562416   11.847799    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.204381    0.530711   11.856328    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875736    1.840493   13.690695    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.568537    0.516676   15.541036    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191849    0.513621   15.546239    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.839204    1.824452   17.385402    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.569815    0.507037   19.278058    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.197874    0.476472   19.218857    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556795    3.191858   11.833414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567615    3.131387   15.538557    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.516828    3.102315   19.389862    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.101772    1.861865    9.871329    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.817588    0.545463   11.813674    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115427    1.844684   13.698235    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.819751    0.514759   15.543281    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.103482    1.801509   17.431930    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.849584    0.484264   19.356041    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.470973    1.840189   10.017923    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.555022    4.476522   10.079261    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.205448    3.166025   11.895985    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.847800    3.149848   11.832546    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510926    1.829358   13.698095    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.524528    4.457711   13.707357    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.175851    3.130841   15.530659    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811820    3.121280   15.547070    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.491880    1.792751   17.378495    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488589    4.423901   17.347498    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.133889    3.103315   19.157130    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.734251    3.074758   19.224653    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.950853    4.524685   10.042991    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.870206    7.121246    9.912821    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.597415    5.803681   11.819943    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.220083    5.803919   11.865563    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888034    4.470223   13.691823    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887925    7.078453   13.699122    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586515    5.746970   15.542221    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191239    5.757438   15.540434    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.841655    4.443835   17.407907    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.887943    7.053541   17.425427    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576568    5.742178   19.369757    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.213234    5.742152   19.216501    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.164072    4.513663    9.846262    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.154117    7.093021    9.934538    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.871297    5.767808   11.840997    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.128832    4.458403   13.704711    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.133810    7.072783   13.703297    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.825879    5.747797   15.553035    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132540    4.408765   17.413468    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.166435    7.037657   17.397336    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837060    5.718535   19.164990    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.513632    7.106149   10.016434    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.518912    7.076862   13.696949    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.504762    7.056745   17.378913    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.242163    4.404411   20.888337    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.394033    3.171492    8.333301    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.025981    3.235187    8.346214    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.276091    1.676464   21.231138    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.619565    6.934319   20.817395    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.009615    0.502639    7.972539    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.283302    5.921618    7.968061    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.573974    4.390808   20.935313    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.616037    7.067981   21.280833    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.007024    0.685239    8.414763    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.391678    5.713224    8.410812    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.257400    1.870032   20.845506    ( 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 01:17:28 -4528.561857  -3.12
iter:   2 01:18:16 -4528.556152  -4.40  -3.21
iter:   3 01:19:04 -4528.553335c -5.02  -3.26
iter:   4 01:19:51 -4528.549953c -4.72  -3.33
iter:   5 01:20:39 -4528.549831c -5.36  -3.60
iter:   6 01:21:26 -4528.549339c -5.31  -3.74
iter:   7 01:22:13 -4528.549283c -6.19  -3.92
iter:   8 01:23:00 -4528.549223c -6.14  -4.07c
iter:   9 01:23:47 -4528.549182c -6.77  -4.33c
iter:  10 01:24:33 -4528.549173c -7.15  -4.40c
iter:  11 01:25:20 -4528.549169c -6.94  -4.41c
iter:  12 01:26:07 -4528.549177c -7.27  -4.58c
iter:  13 01:26:55 -4528.549175c -7.93c -4.83c

Converged after 13 iterations.

Dipole moment: (-1.063732, -36.871565, 0.008037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.636505
Potential:     -563.317408
External:        +0.000000
XC:            -4504.836437
Entropy (-ST):   -0.593081
Local:           -0.735295
--------------------------
Free energy:   -4528.845716
Extrapolated:  -4528.549175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66626    1.86204
  0   338     -0.58742    1.71970
  0   339     -0.52951    1.54936
  0   340     -0.45903    1.25904

  1   337     -0.58332    1.70967
  1   338     -0.35520    0.75124
  1   339     -0.31173    0.56064
  1   340     -0.23706    0.31165


Fermi level: -0.40602

No gap

Forces in eV/Ang:
  0 Cu   -0.00659    0.00137    0.02576
  1 Cu    0.01921   -0.03223   -0.01400
  2 Cu   -0.01745   -0.01423    0.00852
  3 Cu   -0.00494   -0.00501    0.00632
  4 Cu    0.00889    0.00209   -0.01435
  5 Cu    0.00552    0.01485   -0.01013
  6 Cu    0.00968   -0.01894   -0.00002
  7 Cu   -0.01264    0.00210    0.01130
  8 Cu    0.00578    0.03139    0.01025
  9 Cu   -0.01189   -0.01465   -0.01233
 10 Cu   -0.01085    0.01680    0.01161
 11 Cu    0.00921    0.01331   -0.01987
 12 Cu   -0.00039   -0.01215   -0.00230
 13 Cu   -0.00189   -0.02882    0.00713
 14 Cu   -0.00215   -0.01057   -0.01271
 15 Cu   -0.00542    0.00018   -0.00002
 16 Cu    0.00920   -0.00070   -0.00472
 17 Cu   -0.00674   -0.00965   -0.01628
 18 Cu   -0.00594   -0.00526    0.00325
 19 Cu   -0.00523    0.00636    0.01212
 20 Cu    0.01113   -0.01087   -0.00347
 21 Cu   -0.01145    0.00574   -0.01290
 22 Cu   -0.00189    0.00949    0.00967
 23 Cu   -0.00641    0.00596   -0.01212
 24 Cu    0.01009    0.01083    0.01287
 25 Cu    0.00765    0.01526    0.00675
 26 Cu    0.00908   -0.01061    0.02254
 27 Cu   -0.00774    0.00012    0.00926
 28 Cu    0.01313    0.01615   -0.01841
 29 Cu    0.02030    0.01889   -0.00317
 30 Cu   -0.00461   -0.00896   -0.01147
 31 Cu    0.00008   -0.00450    0.01220
 32 Cu   -0.01773   -0.01584   -0.01305
 33 Cu   -0.01713    0.00331   -0.01146
 34 Cu   -0.01196   -0.01304    0.00374
 35 Cu    0.00170    0.00674   -0.00365
 36 Cu   -0.00224    0.01466    0.01173
 37 Cu   -0.00250    0.00188   -0.00160
 38 Cu    0.02273   -0.00517    0.00862
 39 Cu   -0.01984    0.01518   -0.01084
 40 Cu    0.00815    0.01104   -0.01752
 41 Cu    0.00663    0.01585    0.00042
 42 Cu   -0.00102   -0.03040    0.00215
 43 Cu   -0.00761   -0.00688   -0.00970
 44 Cu   -0.02970    0.01413    0.02012
 45 Cu    0.01236    0.00488   -0.02075
 46 Cu    0.00252    0.00761    0.00654
 47 Cu    0.00695    0.01521   -0.00952
 48 Cu    0.00704    0.00644    0.00508
 49 Cu   -0.02762    0.00982    0.01843
 50 Cu   -0.00886   -0.00069   -0.01290
 51 Cu    0.01128   -0.01626   -0.01410
 52 Cu   -0.01474   -0.01499    0.00249
 53 Cu    0.00068    0.01454   -0.00418
 54 Cl    0.00052   -0.00377    0.01106
 55 Cl   -0.00900    0.00966   -0.01159
 56 Cl   -0.00530   -0.02293   -0.00781
 57 Cl    0.00272    0.01776   -0.00920
 58 Cl   -0.00716    0.03125    0.01733
 59 Cl   -0.01091    0.00367    0.00476
 60 Cl   -0.00062   -0.02844    0.02380
 61 Cl    0.02260   -0.02180    0.01194
 62 Cl    0.01794    0.00421    0.01167
 63 Cl    0.02651   -0.02648   -0.03435
 64 Cl    0.00109   -0.02109    0.01067
 65 Cl    0.01534    0.03713   -0.01642

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.855454    1.876983   10.090184    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.539891    0.556198   11.849475    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.204803    0.531647   11.858671    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875088    1.840154   13.689471    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.567969    0.518975   15.538990    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191526    0.516714   15.545147    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.843823    1.823334   17.383584    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.572681    0.509479   19.278147    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.200181    0.481100   19.220310    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558089    3.189519   11.832530    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566122    3.133680   15.539660    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.521834    3.107033   19.381897    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.103207    1.855191    9.873531    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.811885    0.540145   11.812664    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114595    1.847110   13.694494    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.822235    0.518709   15.541504    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.106624    1.805896   17.431392    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.849993    0.485144   19.356385    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.473504    1.842385   10.019254    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.557307    4.473661   10.074860    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209251    3.167447   11.895254    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.848474    3.150002   11.832318    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509656    1.832317   13.699121    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.526063    4.458174   13.708085    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.176352    3.132831   15.531603    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813060    3.124220   15.547411    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.495000    1.792899   17.380933    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.487435    4.423174   17.347056    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.134890    3.108385   19.153540    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.738895    3.080007   19.225628    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.948637    4.518282   10.042757    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.859074    7.114136    9.911158    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594243    5.799268   11.819230    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.214923    5.798775   11.864787    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888329    4.467035   13.693941    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886134    7.078239   13.698951    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587579    5.749225   15.544639    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191457    5.758993   15.539857    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.842615    4.446047   17.406548    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.887611    7.058450   17.427823    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574338    5.746381   19.365109    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.212716    5.744645   19.220921    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.158970    4.507196    9.852334    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.142301    7.088193    9.930059    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.866050    5.768953   11.844132    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.131299    4.460058   13.704068    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.134728    7.073473   13.706368    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.826439    5.751043   15.553401    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131518    4.412835   17.414522    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.164358    7.042896   17.395411    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.829529    5.724811   19.158026    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.504317    7.103097   10.022638    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.517186    7.075447   13.695769    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501103    7.057344   17.377707    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.248136    4.406144   20.890998    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.386333    3.164116    8.325194    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.026470    3.217894    8.351039    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.279632    1.689427   21.226749    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.616056    6.944643   20.820805    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.003943    0.497032    7.973210    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.287807    5.902841    7.969997    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.579361    4.402708   20.930816    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.623950    7.070069   21.280741    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.017963    0.669958    8.417264    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.391504    5.702943    8.414291    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.263200    1.882608   20.840830    ( 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 01:28:11 -4528.565361  -3.25
iter:   2 01:28:58 -4528.563556  -4.37  -3.25
iter:   3 01:29:46 -4528.555414c -5.08  -3.24
iter:   4 01:30:33 -4528.553238c -5.10  -3.43
iter:   5 01:31:21 -4528.553145c -5.30  -3.64
iter:   6 01:32:08 -4528.553057c -5.48  -3.81
iter:   7 01:32:56 -4528.553068c -6.44  -3.98
iter:   8 01:33:43 -4528.552891c -6.04  -4.08c
iter:   9 01:34:41 -4528.552869c -6.99  -4.40c
iter:  10 01:35:31 -4528.552843c -7.06  -4.47c
iter:  11 01:36:19 -4528.552838c -7.36  -4.55c
iter:  12 01:37:06 -4528.552843c -7.65c -4.66c

Converged after 12 iterations.

Dipole moment: (-1.668496, -37.199613, 0.007246) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.694517
Potential:     -563.352513
External:        +0.000000
XC:            -4504.863111
Entropy (-ST):   -0.593451
Local:           -0.735011
--------------------------
Free energy:   -4528.849568
Extrapolated:  -4528.552843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66632    1.86042
  0   338     -0.58800    1.71794
  0   339     -0.53148    1.55166
  0   340     -0.46045    1.25955

  1   337     -0.58416    1.70852
  1   338     -0.35610    0.74933
  1   339     -0.31158    0.55480
  1   340     -0.24180    0.32080


Fermi level: -0.40732

No gap

Forces in eV/Ang:
  0 Cu   -0.00021   -0.01389   -0.00605
  1 Cu    0.01733   -0.01885   -0.01718
  2 Cu   -0.02191   -0.02455    0.00704
  3 Cu   -0.00691   -0.00414    0.01014
  4 Cu    0.01011   -0.00098   -0.01282
  5 Cu    0.00760    0.00774   -0.01232
  6 Cu   -0.00280   -0.01057   -0.00069
  7 Cu   -0.02225    0.00876    0.01676
  8 Cu    0.00070    0.02037    0.01388
  9 Cu   -0.01453   -0.02043   -0.00166
 10 Cu   -0.00124    0.00884    0.00655
 11 Cu    0.00869    0.01338   -0.00774
 12 Cu    0.00254   -0.00690   -0.01234
 13 Cu    0.01204   -0.01654    0.01163
 14 Cu   -0.00273   -0.02026   -0.00228
 15 Cu   -0.01350   -0.00341    0.00782
 16 Cu    0.00446   -0.01051   -0.00230
 17 Cu   -0.00027    0.00248   -0.01599
 18 Cu   -0.00576   -0.02425   -0.00341
 19 Cu   -0.00283    0.00279    0.02670
 20 Cu   -0.00020   -0.01916    0.00706
 21 Cu   -0.00743   -0.00053   -0.01371
 22 Cu    0.00771   -0.00073    0.00730
 23 Cu   -0.00937    0.00795   -0.00621
 24 Cu    0.00836    0.00303    0.00968
 25 Cu    0.00562    0.01001    0.00432
 26 Cu    0.01407   -0.00096    0.00746
 27 Cu   -0.00295    0.01355    0.00493
 28 Cu    0.01286    0.01592   -0.01180
 29 Cu    0.01780    0.01243   -0.00602
 30 Cu   -0.00631   -0.00798   -0.02036
 31 Cu    0.01045    0.00045    0.01293
 32 Cu   -0.02353   -0.00253   -0.01041
 33 Cu   -0.01367    0.01068   -0.00145
 34 Cu   -0.01299    0.00131   -0.00045
 35 Cu    0.00134   -0.00006   -0.00259
 36 Cu   -0.00399    0.01590    0.00670
 37 Cu   -0.00676    0.00333   -0.00060
 38 Cu    0.01850    0.00135    0.01074
 39 Cu   -0.02133    0.00550   -0.02249
 40 Cu    0.00370    0.00522    0.00405
 41 Cu   -0.00448    0.01977   -0.00814
 42 Cu    0.01225   -0.03096   -0.00490
 43 Cu    0.00902   -0.00134    0.00023
 44 Cu   -0.01754    0.01000    0.01392
 45 Cu    0.00251    0.00340   -0.01332
 46 Cu   -0.00585    0.00825   -0.00414
 47 Cu    0.00337    0.00771   -0.01148
 48 Cu    0.01113    0.00721   -0.00613
 49 Cu   -0.01969    0.00476    0.01788
 50 Cu    0.00720   -0.00515    0.02349
 51 Cu    0.01190   -0.00458   -0.02915
 52 Cu   -0.01373   -0.00763    0.00946
 53 Cu    0.00643    0.02333   -0.00374
 54 Cl   -0.01029    0.00568    0.00051
 55 Cl    0.00956    0.00404    0.00018
 56 Cl   -0.00136   -0.02875   -0.00388
 57 Cl   -0.00916    0.01052   -0.00859
 58 Cl    0.02216    0.01930    0.00332
 59 Cl   -0.00386   -0.01502    0.01214
 60 Cl    0.00781   -0.02441    0.01440
 61 Cl    0.01383   -0.00199   -0.00610
 62 Cl    0.01189    0.02458    0.00096
 63 Cl   -0.02231   -0.01028   -0.00290
 64 Cl   -0.02577    0.01809   -0.01387
 65 Cl    0.02884    0.00118    0.00570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.858404    1.871573   10.097361    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.539175    0.549581   11.849029    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.202798    0.528452   11.861547    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.873688    1.839395   13.689506    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.568578    0.520759   15.536179    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192444    0.520293   15.542830    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.846547    1.821519   17.382967    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571966    0.512081   19.280107    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.201466    0.485957   19.224763    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.557083    3.186001   11.831556    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564994    3.136326   15.541113    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.524647    3.111139   19.376513    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.103881    1.850141    9.872849    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809361    0.534454   11.812827    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113780    1.846418   13.691282    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.822360    0.521086   15.541267    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109395    1.807535   17.430794    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.849864    0.486609   19.354325    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.474036    1.841310   10.019809    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.558637    4.474094   10.074388    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.211840    3.166268   11.896137    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.848517    3.149406   11.830931    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509950    1.834301   13.700318    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.526110    4.459351   13.707659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.177368    3.134658   15.533301    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814413    3.127293   15.548104    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.498186    1.792806   17.383646    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486472    4.424303   17.347069    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.137259    3.112101   19.151736    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.744269    3.085465   19.226000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.946833    4.512502   10.039126    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.853665    7.109607    9.912486    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589290    5.795552   11.816682    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209766    5.796586   11.863743    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887000    4.465280   13.694911    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884860    7.077727   13.698237    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587777    5.752493   15.547385    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190543    5.760278   15.539767    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.845131    4.447589   17.406755    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885138    7.062181   17.426808    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574278    5.750395   19.363113    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.212477    5.748350   19.222864    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.157766    4.499617    9.855157    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.135622    7.084781    9.927027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.860372    5.770827   11.847622    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.133006    4.461574   13.701845    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.135082    7.074573   13.707866    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.827384    5.754222   15.552485    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132517    4.416148   17.415009    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.160673    7.046602   17.396521    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.826209    5.727514   19.155328    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.500688    7.101185   10.020365    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.514237    7.073091   13.696705    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499517    7.060981   17.376286    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.247615    4.406956   20.890621    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.384325    3.160646    8.322152    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.027900    3.200998    8.352068    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.280973    1.698433   21.223204    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.616635    6.952447   20.822175    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.999572    0.490019    7.975206    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.291837    5.887712    7.972385    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.584079    4.413157   20.927335    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.631536    7.075710   21.281276    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.019724    0.660847    8.418993    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.386118    5.699593    8.413089    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.271878    1.889956   20.840559    ( 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 01:38:21 -4528.561483  -3.46
iter:   2 01:39:10 -4528.561660  -4.66  -3.38
iter:   3 01:40:01 -4528.557485c -5.37  -3.39
iter:   4 01:40:48 -4528.556305c -4.97  -3.57
iter:   5 01:41:36 -4528.556225c -6.08  -3.84
iter:   6 01:42:24 -4528.556206c -5.67  -3.94
iter:   7 01:43:12 -4528.556130c -6.54  -4.12c
iter:   8 01:44:00 -4528.556114c -6.63  -4.30c
iter:   9 01:44:49 -4528.556103c -7.46c -4.51c

Converged after 9 iterations.

Dipole moment: (-2.447785, -37.433710, 0.005033) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.783274
Potential:     -563.420828
External:        +0.000000
XC:            -4504.889520
Entropy (-ST):   -0.593465
Local:           -0.732295
--------------------------
Free energy:   -4528.852835
Extrapolated:  -4528.556103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66440    1.85917
  0   338     -0.58666    1.71702
  0   339     -0.53058    1.55187
  0   340     -0.46034    1.26348

  1   337     -0.58267    1.70717
  1   338     -0.35568    0.75185
  1   339     -0.30955    0.55051
  1   340     -0.24230    0.32474


Fermi level: -0.40637

No gap

Forces in eV/Ang:
  0 Cu   -0.00190   -0.00673   -0.02215
  1 Cu    0.01142    0.00110   -0.00947
  2 Cu   -0.01129   -0.01289    0.00018
  3 Cu   -0.00202    0.00443    0.00870
  4 Cu    0.00397   -0.00096    0.00022
  5 Cu    0.00357   -0.00151   -0.00162
  6 Cu   -0.00641    0.00479    0.00440
  7 Cu   -0.01778    0.00650    0.00075
  8 Cu   -0.00525    0.01452    0.00387
  9 Cu   -0.00290   -0.01701    0.00731
 10 Cu    0.00693   -0.00043    0.00119
 11 Cu    0.01630    0.00924   -0.00591
 12 Cu    0.00544   -0.00195   -0.00568
 13 Cu    0.01134    0.00621    0.00663
 14 Cu   -0.00113   -0.01191    0.01296
 15 Cu   -0.01134   -0.00185    0.01132
 16 Cu    0.00151   -0.00448   -0.00050
 17 Cu   -0.00042    0.01212   -0.00837
 18 Cu   -0.00179   -0.02243   -0.00274
 19 Cu   -0.01233   -0.00491    0.01443
 20 Cu   -0.01261   -0.01420    0.00593
 21 Cu   -0.00820   -0.00438   -0.00819
 22 Cu    0.00781   -0.00262    0.00044
 23 Cu   -0.01137   -0.00116    0.00265
 24 Cu    0.00457   -0.00317    0.00450
 25 Cu    0.00300    0.00498    0.00274
 26 Cu    0.00864    0.01221   -0.00144
 27 Cu    0.00950    0.02193    0.00250
 28 Cu    0.01764    0.00818   -0.00139
 29 Cu    0.00403   -0.00605   -0.01255
 30 Cu    0.00008   -0.00523   -0.01462
 31 Cu    0.01508   -0.00679    0.01293
 32 Cu   -0.01400   -0.00286   -0.00511
 33 Cu   -0.00855    0.00101   -0.00467
 34 Cu   -0.00876    0.00533   -0.00462
 35 Cu   -0.00340   -0.00789    0.00373
 36 Cu   -0.00874    0.00504   -0.00084
 37 Cu   -0.00407    0.00038    0.00457
 38 Cu    0.00737    0.00183    0.00806
 39 Cu   -0.00809   -0.00308   -0.01543
 40 Cu   -0.00226    0.00369    0.01338
 41 Cu   -0.00812    0.01857   -0.01534
 42 Cu    0.00812   -0.01906   -0.00356
 43 Cu    0.02009   -0.00912    0.00792
 44 Cu   -0.00463   -0.00114   -0.00426
 45 Cu   -0.00675   -0.00472    0.00172
 46 Cu   -0.01131    0.00329   -0.00710
 47 Cu   -0.00238   -0.00319   -0.00060
 48 Cu    0.00694    0.00634   -0.01261
 49 Cu   -0.01343   -0.00052    0.00922
 50 Cu    0.00882    0.00620    0.02140
 51 Cu    0.00297   -0.01448   -0.02055
 52 Cu   -0.00573    0.00321    0.01189
 53 Cu    0.00875    0.01468    0.00459
 54 Cl    0.00282    0.01040   -0.00798
 55 Cl   -0.00615    0.00557    0.02261
 56 Cl    0.00110   -0.03567   -0.00270
 57 Cl   -0.01387    0.02477    0.00474
 58 Cl    0.02262    0.00582    0.01188
 59 Cl   -0.00745   -0.01801   -0.00556
 60 Cl    0.00319   -0.00842    0.01251
 61 Cl    0.02386   -0.00101    0.01675
 62 Cl    0.00499    0.02152   -0.01541
 63 Cl   -0.02079    0.00062   -0.02252
 64 Cl   -0.01519    0.00174   -0.00543
 65 Cl    0.02882    0.01567   -0.00219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.870204    1.849932   10.126069    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.536312    0.523114   11.847245    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.194775    0.515675   11.873050    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.868092    1.836362   13.689648    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571015    0.527894   15.524936    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196116    0.534607   15.533564    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.857445    1.814259   17.380501    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.569104    0.522491   19.287951    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.206603    0.505385   19.242578    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553060    3.171933   11.827661    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.560482    3.146911   15.546923    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.535896    3.127560   19.354974    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.106575    1.829941    9.870120    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799268    0.511690   11.813478    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110518    1.843647   13.678431    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.822859    0.530594   15.540321    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120483    1.814089   17.428402    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.849349    0.492468   19.346083    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.476165    1.837010   10.022029    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.563958    4.475826   10.072499    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.222197    3.161553   11.899672    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.848693    3.147024   11.825381    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.511129    1.842237   13.705106    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.526296    4.464061   13.705953    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181433    3.141964   15.540089    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.819826    3.139586   15.550877    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.510931    1.792434   17.394501    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.482616    4.428820   17.347119    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.146733    3.126965   19.144520    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.765763    3.107299   19.227486    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.939618    4.489378   10.024598    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.832029    7.091490    9.917797    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.569478    5.780685   11.806492    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189136    5.787832   11.859569    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881683    4.458261   13.698789    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.879763    7.075680   13.695380    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.588571    5.765562   15.558371    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186890    5.765421   15.539409    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.855196    4.453755   17.407582    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875246    7.077106   17.422749    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574041    5.766452   19.355131    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.211520    5.763170   19.230638    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.152948    4.469299    9.866445    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.108909    7.071133    9.914895    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.837664    5.778324   11.861582    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.139834    4.467637   13.692952    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.136497    7.078973   13.713859    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.831164    5.766938   15.548823    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136513    4.429398   17.416958    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.145935    7.061426   17.400961    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.812929    5.738326   19.144536    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486173    7.093535   10.011274    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502439    7.063666   13.700450    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493170    7.075530   17.370602    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.245532    4.410207   20.889115    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.376293    3.146767    8.309984    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.033621    3.133415    8.356185    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.286338    1.734454   21.209022    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.618950    6.983665   20.827656    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.982086    0.461969    7.983187    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.307959    5.827197    7.981937    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.602954    4.454951   20.913411    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.661878    7.098271   21.283416    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.026768    0.624405    8.425911    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.364574    5.686194    8.408282    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.306588    1.919349   20.839473    ( 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 01:46:04 -4528.586335  -2.30
iter:   2 01:46:52 -4528.564265  -3.64  -2.85
iter:   3 01:47:40 -4528.559634c -3.96  -2.94
iter:   4 01:48:28 -4528.551697c -4.29  -3.04
iter:   5 01:49:16 -4528.546297c -5.04  -3.19
iter:   6 01:50:04 -4528.545045c -4.52  -3.34
iter:   7 01:50:52 -4528.544940c -5.35  -3.54
iter:   8 01:51:40 -4528.544130c -5.54  -3.75
iter:   9 01:52:28 -4528.543857c -6.26  -3.97
iter:  10 01:53:16 -4528.543842c -5.73  -4.05c
iter:  11 01:54:04 -4528.543863c -6.39  -4.13c
iter:  12 01:54:53 -4528.543801c -6.77  -4.25c
iter:  13 01:55:41 -4528.543754c -6.93  -4.49c
iter:  14 01:56:29 -4528.543750c -6.65  -4.57c
iter:  15 01:57:17 -4528.543746c -7.85c -4.69c

Converged after 15 iterations.

Dipole moment: (-5.623648, -38.318566, 0.005181) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +541.521719
Potential:     -563.994229
External:        +0.000000
XC:            -4505.043462
Entropy (-ST):   -0.593675
Local:           -0.730936
--------------------------
Free energy:   -4528.840583
Extrapolated:  -4528.543746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65746    1.85435
  0   338     -0.58218    1.71419
  0   339     -0.52785    1.55392
  0   340     -0.46032    1.27880

  1   337     -0.57734    1.70210
  1   338     -0.35528    0.76560
  1   339     -0.30321    0.53850
  1   340     -0.24447    0.33995


Fermi level: -0.40305

No gap

Forces in eV/Ang:
  0 Cu   -0.00608    0.01270   -0.06654
  1 Cu   -0.01989    0.05753    0.01771
  2 Cu    0.02785    0.02043   -0.01432
  3 Cu    0.01366    0.02546   -0.00880
  4 Cu   -0.02406   -0.00498    0.02916
  5 Cu   -0.00642   -0.03406    0.02023
  6 Cu   -0.01058    0.06600    0.01113
  7 Cu   -0.00312   -0.00941   -0.03780
  8 Cu   -0.02167   -0.00968   -0.00819
  9 Cu    0.03111   -0.01183    0.03266
 10 Cu    0.04111   -0.02787   -0.02691
 11 Cu    0.04899   -0.00273   -0.00339
 12 Cu    0.01035    0.00550    0.01087
 13 Cu    0.01206    0.07842   -0.00836
 14 Cu    0.00040    0.00721    0.05048
 15 Cu   -0.00393    0.00552    0.00802
 16 Cu   -0.00926    0.01092   -0.00595
 17 Cu   -0.00083    0.03920    0.01506
 18 Cu    0.01324   -0.02548   -0.00376
 19 Cu   -0.04891   -0.03135   -0.02772
 20 Cu   -0.05588   -0.00050   -0.00389
 21 Cu   -0.00784   -0.01779    0.01322
 22 Cu    0.01210   -0.01442   -0.03038
 23 Cu   -0.01845   -0.02752    0.02802
 24 Cu   -0.00832   -0.02095   -0.02479
 25 Cu   -0.00732   -0.01221   -0.01617
 26 Cu   -0.00634    0.05957   -0.03930
 27 Cu    0.05443    0.06023   -0.01141
 28 Cu    0.03943   -0.01479    0.04086
 29 Cu   -0.03816   -0.05489   -0.02774
 30 Cu    0.01227   -0.00971   -0.00910
 31 Cu    0.02296   -0.03596    0.02229
 32 Cu    0.00812   -0.00452    0.01748
 33 Cu    0.00728   -0.02999   -0.01425
 34 Cu    0.00648    0.02693   -0.02099
 35 Cu   -0.02568   -0.03710    0.01761
 36 Cu   -0.02035   -0.02655   -0.03834
 37 Cu    0.00143   -0.00543    0.00940
 38 Cu   -0.02849    0.01962   -0.01289
 39 Cu    0.03650   -0.02785    0.01102
 40 Cu   -0.01665    0.01022    0.05844
 41 Cu   -0.02135    0.02587   -0.02974
 42 Cu   -0.00428    0.01106    0.01338
 43 Cu    0.05646   -0.03913    0.01812
 44 Cu    0.03496   -0.04599   -0.06407
 45 Cu   -0.04739   -0.02793    0.04434
 46 Cu   -0.02750   -0.01175   -0.02551
 47 Cu   -0.02781   -0.03281    0.01882
 48 Cu   -0.00381    0.01553   -0.04323
 49 Cu    0.01222   -0.00410   -0.02106
 50 Cu    0.00297    0.05828    0.02806
 51 Cu   -0.03845   -0.05094    0.01208
 52 Cu    0.01381    0.04229    0.01803
 53 Cu    0.00707   -0.01461    0.03613
 54 Cl    0.05201    0.03870   -0.02014
 55 Cl   -0.04648    0.00117    0.07003
 56 Cl    0.00229    0.04915   -0.00365
 57 Cl   -0.02972   -0.00110    0.05785
 58 Cl    0.01849   -0.02660    0.00332
 59 Cl   -0.06354    0.01192   -0.05045
 60 Cl    0.01495    0.08285    0.00272
 61 Cl    0.01242   -0.00048    0.05552
 62 Cl    0.02026    0.01735   -0.03570
 63 Cl    0.03545   -0.02505   -0.04968
 64 Cl    0.02586   -0.06418    0.01589
 65 Cl   -0.01618   -0.00787   -0.00774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.860681    1.867397   10.102902    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.538622    0.544473   11.848685    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.201249    0.525986   11.863767    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872608    1.838810   13.689534    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569049    0.522136   15.534009    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193153    0.523055   15.541042    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.848650    1.820118   17.382491    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571414    0.514090   19.281621    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.202457    0.489706   19.228201    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556307    3.183286   11.830804    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564123    3.138369   15.542234    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.526817    3.114308   19.372356    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.104401    1.846242    9.872322    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807413    0.530061   11.812953    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113150    1.845883   13.688802    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.822456    0.522921   15.541085    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111535    1.808800   17.430332    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.849765    0.487740   19.352734    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.474447    1.840480   10.020237    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.559664    4.474428   10.074023    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.213839    3.165358   11.896819    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.848551    3.148947   11.829860    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510178    1.835833   13.701242    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.526145    4.460260   13.707330    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.178152    3.136068   15.534611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815458    3.129666   15.548640    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500646    1.792734   17.385741    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.485727    4.425175   17.347079    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.139087    3.114969   19.150344    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.748417    3.089679   19.226286    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.945441    4.508039   10.036322    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.849489    7.106111    9.913511    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585467    5.792683   11.814716    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.205785    5.794897   11.862937    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885974    4.463926   13.695659    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883876    7.077332   13.697686    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587931    5.755015   15.549505    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189838    5.761271   15.539698    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.847073    4.448779   17.406915    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.883229    7.065061   17.426025    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574232    5.753494   19.361573    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.212292    5.751210   19.224365    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.156836    4.493766    9.857335    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.130467    7.082148    9.924685    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.855990    5.772274   11.850316    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.134324    4.462744   13.700129    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.135355    7.075423   13.709023    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.828113    5.756676   15.551778    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133288    4.418705   17.415385    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.157829    7.049462   17.397378    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.823646    5.729601   19.153245    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.497887    7.099709   10.018611    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.511960    7.071272   13.697428    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498292    7.063789   17.375189    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.247213    4.407584   20.890331    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.382775    3.157968    8.319804    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.029004    3.187955    8.352863    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.282008    1.705384   21.220467    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.617082    6.958472   20.823233    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.996197    0.484606    7.976746    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.294949    5.876033    7.974228    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.587722    4.421222   20.924648    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.637391    7.080064   21.281689    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.021083    0.653814    8.420328    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.381960    5.697007    8.412161    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.278576    1.895629   20.840349    ( 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 01:58:32 -4528.610053  -2.47
iter:   2 01:59:20 -4528.609574  -3.66  -2.88
iter:   3 02:00:08 -4528.568111c -4.39  -2.89
iter:   4 02:00:58 -4528.560553c -3.99  -3.07
iter:   5 02:01:46 -4528.558309c -5.05  -3.35
iter:   6 02:02:35 -4528.557426c -5.28  -3.46
iter:   7 02:03:24 -4528.557578c -5.53  -3.59
iter:   8 02:04:13 -4528.557244c -5.42  -3.73
iter:   9 02:05:01 -4528.557052c -6.28  -4.00c
iter:  10 02:05:50 -4528.556902c -5.94  -4.11c
iter:  11 02:06:38 -4528.556966c -6.18  -4.22c
iter:  12 02:07:26 -4528.556854c -6.25  -4.37c
iter:  13 02:08:15 -4528.556843c -7.32  -4.59c
iter:  14 02:09:03 -4528.556832c -7.41c -4.67c

Converged after 14 iterations.

Dipole moment: (-3.054562, -37.611424, 0.005791) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.905293
Potential:     -563.517455
External:        +0.000000
XC:            -4504.915507
Entropy (-ST):   -0.593543
Local:           -0.732392
--------------------------
Free energy:   -4528.853603
Extrapolated:  -4528.556832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66307    1.85815
  0   338     -0.58587    1.71644
  0   339     -0.53015    1.55231
  0   340     -0.46039    1.26633

  1   337     -0.58165    1.70601
  1   338     -0.35546    0.75343
  1   339     -0.30835    0.54793
  1   340     -0.24289    0.32788


Fermi level: -0.40581

No gap

Forces in eV/Ang:
  0 Cu   -0.00133   -0.00529   -0.03082
  1 Cu    0.00584    0.00880   -0.00451
  2 Cu   -0.00433   -0.00749   -0.00468
  3 Cu    0.00212    0.00839    0.00398
  4 Cu   -0.00049   -0.00374    0.00497
  5 Cu    0.00068   -0.00862    0.00122
  6 Cu   -0.00702    0.01773    0.00453
  7 Cu   -0.01530    0.00349   -0.00509
  8 Cu   -0.00779    0.00862    0.00227
  9 Cu    0.00354   -0.01476    0.01175
 10 Cu    0.01410   -0.00598   -0.00571
 11 Cu    0.02270    0.00754   -0.00498
 12 Cu    0.00697   -0.00280   -0.00163
 13 Cu    0.01223    0.01820    0.00488
 14 Cu   -0.00093   -0.00854    0.02067
 15 Cu   -0.01073   -0.00044    0.00869
 16 Cu   -0.00027   -0.00146   -0.00214
 17 Cu   -0.00053    0.01777   -0.00635
 18 Cu   -0.00165   -0.02538   -0.00233
 19 Cu   -0.02052   -0.01062    0.00710
 20 Cu   -0.02045   -0.01242    0.00265
 21 Cu   -0.00826   -0.00482   -0.00517
 22 Cu    0.00836   -0.00560   -0.00668
 23 Cu   -0.01419   -0.00520    0.00658
 24 Cu    0.00340   -0.00644   -0.00304
 25 Cu    0.00052    0.00113   -0.00237
 26 Cu    0.00431    0.02109   -0.00970
 27 Cu    0.01781    0.03091    0.00040
 28 Cu    0.02271    0.00493    0.00628
 29 Cu   -0.00345   -0.01296   -0.01502
 30 Cu    0.00158   -0.00746   -0.01356
 31 Cu    0.01561   -0.01307    0.01617
 32 Cu   -0.00958   -0.00175    0.00008
 33 Cu   -0.00255   -0.00170   -0.00593
 34 Cu   -0.00543    0.01071   -0.00796
 35 Cu   -0.00906   -0.01455    0.00344
 36 Cu   -0.01116   -0.00182   -0.01036
 37 Cu   -0.00259   -0.00122    0.00283
 38 Cu    0.00098    0.00544    0.00372
 39 Cu    0.00003   -0.00605   -0.00866
 40 Cu   -0.00553    0.00593    0.02261
 41 Cu   -0.01051    0.01970   -0.01755
 42 Cu    0.00570   -0.01340    0.00285
 43 Cu    0.02646   -0.01366    0.00801
 44 Cu    0.00287   -0.00989   -0.01497
 45 Cu   -0.01528   -0.00833    0.00833
 46 Cu   -0.01554    0.00068   -0.01312
 47 Cu   -0.00899   -0.00871    0.00065
 48 Cu    0.00472    0.00777   -0.01831
 49 Cu   -0.00729    0.00174    0.00359
 50 Cu    0.00756    0.01645    0.02499
 51 Cu   -0.00592   -0.02050   -0.01225
 52 Cu   -0.00172    0.00960    0.01241
 53 Cu    0.00975    0.01061    0.01121
 54 Cl    0.01496    0.01386   -0.00260
 55 Cl   -0.01812    0.01098    0.02392
 56 Cl    0.00204    0.00674   -0.00997
 57 Cl   -0.01652    0.00220    0.01753
 58 Cl    0.01807   -0.00508    0.00417
 59 Cl   -0.01760    0.00481   -0.00608
 60 Cl    0.01054    0.01740    0.00993
 61 Cl    0.01354   -0.01448    0.02043
 62 Cl    0.01538    0.01668   -0.00744
 63 Cl    0.00558   -0.01645   -0.01950
 64 Cl    0.00182   -0.00982    0.00019
 65 Cl    0.00953   -0.01174   -0.00020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.857710    1.868324   10.095083    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.542899    0.544300   11.846126    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.199978    0.525164   11.862615    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872426    1.839128   13.691103    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569712    0.521064   15.534152    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193496    0.522458   15.540967    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.848137    1.819886   17.383788    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.566499    0.512921   19.281647    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.199109    0.491408   19.230577    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554378    3.180238   11.830622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.565156    3.138315   15.542831    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.529907    3.113957   19.372786    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.102897    1.846022    9.873407    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810089    0.531033   11.815013    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113182    1.843894   13.690691    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.820441    0.521906   15.542159    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111777    1.807220   17.429537    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.847009    0.487503   19.351559    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.472204    1.837866   10.018794    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.554239    4.474988   10.075986    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209988    3.162920   11.895975    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.845153    3.149210   11.828606    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510620    1.835786   13.701234    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.523542    4.460144   13.706524    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.179498    3.135572   15.535856    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816089    3.130336   15.548862    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501095    1.793127   17.386287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488886    4.428295   17.348474    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.143265    3.116081   19.150172    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.750560    3.088190   19.224025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.943582    4.508741   10.035488    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.857014    7.106277    9.914978    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.584080    5.792081   11.815031    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.205116    5.795960   11.861369    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884403    4.463990   13.694959    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883942    7.076342   13.697939    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586484    5.755212   15.548858    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189674    5.760623   15.540057    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849437    4.448050   17.407791    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.881510    7.064050   17.423593    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576043    5.753006   19.362166    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.212568    5.753330   19.222793    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.156416    4.491894    9.856644    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.138298    7.082266    9.928029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.854840    5.772738   11.849264    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.132780    4.461844   13.699108    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.133945    7.076100   13.707461    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.827812    5.756256   15.550663    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.135078    4.419304   17.414950    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.154438    7.048715   17.400118    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.826738    5.728259   19.160439    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.504805    7.098865   10.012218    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.511395    7.071444   13.698853    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499627    7.064773   17.376800    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.246890    4.407869   20.890051    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.383768    3.162492    8.323220    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.029817    3.195587    8.347986    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.280813    1.701937   21.221962    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.619158    6.955373   20.826199    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.995400    0.488014    7.978022    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.292925    5.881832    7.977745    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.588457    4.412124   20.928818    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.634643    7.079428   21.281023    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.021774    0.658791    8.413089    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.385627    5.700052    8.410053    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.276797    1.893998   20.840557    ( 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 02:10:19 -4528.559881  -3.71
iter:   2 02:11:06 -4528.559873  -4.97  -3.46
iter:   3 02:11:55 -4528.559662c -5.64  -3.60
iter:   4 02:12:43 -4528.559682c -5.67  -3.67
iter:   5 02:13:31 -4528.558906c -5.52  -3.69
iter:   6 02:14:19 -4528.558844c -5.97  -4.01c
iter:   7 02:15:07 -4528.558837c -6.95  -4.18c
iter:   8 02:15:55 -4528.558824c -6.57  -4.26c
iter:   9 02:16:44 -4528.558820c -7.50c -4.56c

Converged after 9 iterations.

Dipole moment: (-2.846977, -37.499748, 0.003926) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.826894
Potential:     -563.489827
External:        +0.000000
XC:            -4504.863929
Entropy (-ST):   -0.593661
Local:           -0.735127
--------------------------
Free energy:   -4528.855650
Extrapolated:  -4528.558820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66259    1.85792
  0   338     -0.58610    1.71776
  0   339     -0.52914    1.54988
  0   340     -0.45993    1.26564

  1   337     -0.58148    1.70638
  1   338     -0.35574    0.75619
  1   339     -0.30900    0.55174
  1   340     -0.24137    0.32458


Fermi level: -0.40550

No gap

Forces in eV/Ang:
  0 Cu    0.00540   -0.00940   -0.01287
  1 Cu   -0.00309    0.00741    0.00996
  2 Cu   -0.00064   -0.00001   -0.00504
  3 Cu    0.00315    0.00513   -0.00169
  4 Cu   -0.00588    0.00153    0.00712
  5 Cu    0.00014   -0.00258    0.00618
  6 Cu   -0.00096    0.01937    0.00322
  7 Cu   -0.00128    0.00563    0.00216
  8 Cu   -0.01077    0.00281   -0.00074
  9 Cu    0.00403   -0.00827    0.00786
 10 Cu    0.01051   -0.00343   -0.00543
 11 Cu    0.01557    0.00252    0.00109
 12 Cu    0.00270    0.00145    0.00127
 13 Cu    0.00556    0.01530   -0.00363
 14 Cu    0.00048   -0.00105    0.00799
 15 Cu   -0.00397    0.00249    0.00511
 16 Cu    0.00030    0.00693   -0.00311
 17 Cu   -0.00084    0.01321   -0.00292
 18 Cu    0.00353   -0.01716   -0.00077
 19 Cu   -0.00451   -0.01772    0.00770
 20 Cu   -0.01311   -0.00574    0.00407
 21 Cu    0.00112   -0.00738    0.00338
 22 Cu    0.00381   -0.00220   -0.00833
 23 Cu   -0.00740   -0.00591    0.00284
 24 Cu    0.00065   -0.00147   -0.00178
 25 Cu   -0.00130   -0.00053   -0.00210
 26 Cu    0.00026    0.01725   -0.01207
 27 Cu    0.01179    0.01981   -0.00405
 28 Cu    0.01220    0.00910    0.00692
 29 Cu    0.00153   -0.00650   -0.00539
 30 Cu   -0.00088   -0.00497   -0.00855
 31 Cu    0.00216   -0.00894    0.01122
 32 Cu   -0.00263   -0.00826    0.00075
 33 Cu   -0.00237   -0.00549    0.00065
 34 Cu   -0.00204    0.00637   -0.00668
 35 Cu   -0.00719   -0.00937   -0.00021
 36 Cu   -0.00783   -0.00341   -0.00548
 37 Cu   -0.00350   -0.00185    0.00487
 38 Cu   -0.00554    0.00794   -0.00255
 39 Cu    0.00193   -0.00539    0.00091
 40 Cu   -0.00526    0.00538    0.01746
 41 Cu   -0.00631    0.01406   -0.00626
 42 Cu   -0.00299   -0.01128    0.00531
 43 Cu    0.00773   -0.00616    0.00609
 44 Cu    0.00131   -0.01522   -0.01024
 45 Cu   -0.01275   -0.00841    0.00661
 46 Cu   -0.00864   -0.00358   -0.00806
 47 Cu   -0.00723   -0.00538    0.00371
 48 Cu    0.00236    0.00913   -0.00880
 49 Cu    0.00051    0.00224   -0.00300
 50 Cu    0.00266    0.01580    0.01166
 51 Cu   -0.00344   -0.01331   -0.00181
 52 Cu   -0.00287    0.00642    0.00051
 53 Cu    0.00328    0.00543    0.01046
 54 Cl    0.02492    0.01581   -0.02172
 55 Cl   -0.01467    0.00539    0.02813
 56 Cl   -0.01677    0.00325   -0.01711
 57 Cl   -0.00373    0.00089   -0.00525
 58 Cl   -0.00241    0.00926   -0.00606
 59 Cl   -0.01916   -0.00963   -0.00434
 60 Cl    0.01573    0.00409    0.00231
 61 Cl    0.01725   -0.00183    0.00404
 62 Cl    0.01465    0.01757   -0.01644
 63 Cl    0.02156   -0.02277   -0.01155
 64 Cl   -0.01544   -0.01804   -0.00940
 65 Cl    0.01908    0.00182   -0.00592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.859210    1.862738   10.089293    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.544355    0.541953   11.845207    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195961    0.521901   11.863266    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.871917    1.840420   13.693220    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.570284    0.521148   15.533690    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194488    0.523334   15.540306    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.849319    1.823034   17.384654    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.562216    0.516223   19.282253    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.197850    0.499343   19.231871    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553803    3.172932   11.831888    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567808    3.139813   15.543310    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.538410    3.118722   19.368256    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.104437    1.841616    9.872437    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.811415    0.531940   11.817507    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112516    1.841180   13.694087    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.817534    0.522659   15.544120    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114088    1.808196   17.427371    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.846496    0.491614   19.347577    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.472694    1.830592   10.018571    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.549197    4.470360   10.078195    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.206410    3.157769   11.896387    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.842892    3.147908   11.826077    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.512371    1.836323   13.701085    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.519977    4.459483   13.706348    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181714    3.136191   15.537325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817527    3.133514   15.549514    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503790    1.798167   17.385777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.492932    4.437350   17.349728    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.151053    3.122592   19.149701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.755356    3.089973   19.220006    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.942035    4.504149   10.032220    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.857004    7.101511    9.919504    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578359    5.788723   11.813835    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200932    5.793820   11.859701    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881831    4.464650   13.693030    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881249    7.073607   13.698319    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583717    5.757009   15.547877    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188603    5.760706   15.540461    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.852035    4.450146   17.409064    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.878996    7.064824   17.419396    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574535    5.756891   19.365034    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.208914    5.761658   19.219740    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.156385    4.482304    9.859122    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.139504    7.077616    9.930528    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.850504    5.770527   11.848511    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.130352    4.460187   13.698190    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.130178    7.077082   13.704996    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.826715    5.756962   15.549103    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136862    4.424822   17.412561    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.149468    7.051616   17.402613    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.826328    5.733283   19.166977    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501227    7.091128   10.010753    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.508311    7.071729   13.701278    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501300    7.069815   17.378628    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.254561    4.412763   20.889542    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.378187    3.162569    8.326293    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.027304    3.187917    8.344982    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.276798    1.708543   21.220240    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.619747    6.963712   20.828807    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.986044    0.483179    7.979206    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.298979    5.874892    7.982997    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.598455    4.412418   20.927900    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.644338    7.087110   21.278448    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.030026    0.644127    8.409507    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.382965    5.693731    8.407831    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.283401    1.898527   20.838160    ( 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 02:18:00 -4528.562715  -3.38
iter:   2 02:18:48 -4528.562139  -4.73  -3.49
iter:   3 02:19:37 -4528.562551c -5.25  -3.56
iter:   4 02:20:25 -4528.561703c -5.42  -3.57
iter:   5 02:21:14 -4528.561319c -5.99  -3.79
iter:   6 02:22:03 -4528.561330c -6.26  -3.93
iter:   7 02:22:52 -4528.561306c -6.21  -4.05c
iter:   8 02:23:41 -4528.561277c -7.20  -4.37c
iter:   9 02:24:30 -4528.561254c -6.58  -4.44c
iter:  10 02:25:20 -4528.561267c -7.28  -4.65c
iter:  11 02:26:09 -4528.561260c -7.76c -4.79c

Converged after 11 iterations.

Dipole moment: (-2.848197, -37.714772, 0.003928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.630313
Potential:     -563.297952
External:        +0.000000
XC:            -4504.861642
Entropy (-ST):   -0.593826
Local:           -0.735066
--------------------------
Free energy:   -4528.858173
Extrapolated:  -4528.561260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66145    1.85667
  0   338     -0.58619    1.71843
  0   339     -0.52930    1.55109
  0   340     -0.45971    1.26547

  1   337     -0.58116    1.70604
  1   338     -0.35529    0.75495
  1   339     -0.30908    0.55284
  1   340     -0.24179    0.32623


Fermi level: -0.40531

No gap

Forces in eV/Ang:
  0 Cu    0.00960   -0.01638   -0.02112
  1 Cu   -0.00559    0.00761    0.01484
  2 Cu    0.01090    0.00463   -0.01568
  3 Cu    0.00768   -0.00482    0.00047
  4 Cu   -0.00996    0.00174    0.01379
  5 Cu   -0.00603    0.00160    0.00968
  6 Cu    0.00480    0.01629    0.00163
  7 Cu    0.01022    0.00769    0.00116
  8 Cu   -0.01729   -0.00618    0.00220
  9 Cu    0.00399    0.00303   -0.00366
 10 Cu    0.00408   -0.00132   -0.00667
 11 Cu    0.00717   -0.00755    0.01076
 12 Cu    0.00094   -0.00484    0.00023
 13 Cu   -0.00012    0.00152   -0.00921
 14 Cu    0.00382    0.00581   -0.00065
 15 Cu    0.00349   -0.00038   -0.00567
 16 Cu    0.00174    0.01449   -0.00607
 17 Cu   -0.00621    0.00749   -0.00844
 18 Cu   -0.00292   -0.01211    0.00062
 19 Cu   -0.00389   -0.01472    0.00784
 20 Cu   -0.01095    0.00003   -0.00639
 21 Cu    0.00679   -0.01396    0.02151
 22 Cu   -0.00608   -0.00364   -0.00673
 23 Cu   -0.00376   -0.00513   -0.00249
 24 Cu   -0.00055    0.00593   -0.00267
 25 Cu   -0.00316   -0.00647   -0.00315
 26 Cu   -0.01010    0.01077   -0.01489
 27 Cu    0.00724    0.00223   -0.00643
 28 Cu    0.00575    0.01079    0.00235
 29 Cu    0.01718    0.01251    0.00331
 30 Cu   -0.01058   -0.01005   -0.00248
 31 Cu    0.00397    0.00254   -0.00770
 32 Cu    0.01020   -0.01138    0.00861
 33 Cu   -0.00075   -0.00886    0.01177
 34 Cu   -0.00003   -0.00036    0.00189
 35 Cu   -0.00666    0.00027   -0.00157
 36 Cu   -0.00542   -0.00754   -0.00547
 37 Cu   -0.00484   -0.00046    0.00539
 38 Cu   -0.01121    0.01055   -0.01435
 39 Cu    0.00244   -0.00099    0.01170
 40 Cu   -0.00481   -0.00016    0.00710
 41 Cu    0.00836    0.00878    0.00474
 42 Cu   -0.01665    0.00744    0.00344
 43 Cu   -0.00047   -0.00572    0.01105
 44 Cu    0.00167   -0.01369   -0.00394
 45 Cu   -0.01163   -0.00789    0.00583
 46 Cu   -0.00001   -0.01051   -0.00326
 47 Cu   -0.00773    0.00396   -0.00105
 48 Cu    0.00067    0.00353    0.01065
 49 Cu    0.01294    0.00051   -0.00901
 50 Cu    0.00161    0.00629    0.01463
 51 Cu    0.01341    0.00918   -0.01320
 52 Cu   -0.00178   -0.00079   -0.00944
 53 Cu   -0.00948    0.00236    0.00484
 54 Cl    0.01652    0.01700   -0.01091
 55 Cl    0.00385   -0.01835    0.01093
 56 Cl    0.00935   -0.02660   -0.01661
 57 Cl    0.02118    0.00948   -0.00912
 58 Cl    0.00901    0.00285   -0.00915
 59 Cl   -0.00829   -0.02054    0.01225
 60 Cl    0.00892   -0.02063   -0.00278
 61 Cl   -0.01042    0.03300   -0.00670
 62 Cl   -0.00288    0.00889    0.00426
 63 Cl   -0.02981    0.00602    0.01678
 64 Cl   -0.02507   -0.00376   -0.01180
 65 Cl    0.01798    0.00721    0.01400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.862395    1.853815   10.085923    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.543653    0.537542   11.845969    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193866    0.518854   11.862505    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872113    1.840668   13.694099    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569561    0.522288   15.533950    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194454    0.525303   15.540096    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.852494    1.827135   17.385456    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.559286    0.520974   19.283323    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.194633    0.506693   19.236703    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553939    3.165500   11.832662    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570439    3.141350   15.543022    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.549236    3.124120   19.361826    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.106488    1.833226    9.872833    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810768    0.530193   11.818131    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111781    1.839628   13.695383    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.816033    0.524959   15.544621    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117651    1.812436   17.425142    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.844635    0.498384   19.342581    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.473096    1.823305   10.018277    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.543895    4.465999   10.078438    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202959    3.154047   11.895597    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.841049    3.145442   11.825868    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.512928    1.837110   13.700035    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516551    4.458977   13.706893    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.183907    3.137582   15.538463    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.819022    3.136454   15.549479    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506548    1.804290   17.384934    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497237    4.445533   17.350079    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.160651    3.129357   19.148951    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.764184    3.095752   19.218126    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.937990    4.494971   10.026627    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.854503    7.092689    9.922529    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572507    5.782406   11.813333    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.194969    5.788788   11.858949    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879430    4.464388   13.692959    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877176    7.070530   13.698410    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580985    5.759200   15.547571    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187039    5.761750   15.541698    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.854227    4.454276   17.408326    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.876632    7.067586   17.418160    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572062    5.762750   19.366879    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.207317    5.770983   19.219221    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.152444    4.471388    9.864379    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.137652    7.070382    9.931444    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.844542    5.767982   11.847921    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.127280    4.458842   13.698412    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.126728    7.077052   13.703384    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824805    5.759480   15.548275    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.138871    4.431680   17.411363    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.145646    7.056939   17.403412    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.824756    5.740383   19.171177    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.496928    7.085238   10.006416    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504642    7.071427   13.702412    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500393    7.075697   17.380864    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.262301    4.419393   20.888158    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.372362    3.157836    8.327904    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.029152    3.170093    8.341056    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.278666    1.720523   21.216591    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.622536    6.972841   20.833003    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.974732    0.473476    7.982869    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.305644    5.858907    7.988880    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.606635    4.422578   20.926104    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.654924    7.097519   21.277104    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.034376    0.628736    8.407735    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.377659    5.686772    8.403749    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.294805    1.906144   20.838810    ( 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 02:27:25 -4528.563957  -3.25
iter:   2 02:28:14 -4528.564179  -4.57  -3.49
iter:   3 02:29:03 -4528.563999c -5.40  -3.50
iter:   4 02:29:52 -4528.563551c -5.30  -3.57
iter:   5 02:30:41 -4528.563293c -5.99  -3.74
iter:   6 02:31:30 -4528.563240c -6.03  -3.89
iter:   7 02:32:22 -4528.563306c -6.00  -4.02c
iter:   8 02:33:13 -4528.563229c -7.09  -4.38c
iter:   9 02:34:01 -4528.563171c -6.60  -4.46c
iter:  10 02:34:50 -4528.563200c -6.82  -4.59c
iter:  11 02:35:39 -4528.563188c -7.87c -4.69c

Converged after 11 iterations.

Dipole moment: (-3.543114, -38.014415, 0.002893) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.660338
Potential:     -563.320003
External:        +0.000000
XC:            -4504.872104
Entropy (-ST):   -0.594002
Local:           -0.734418
--------------------------
Free energy:   -4528.860189
Extrapolated:  -4528.563188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65913    1.85507
  0   338     -0.58523    1.71882
  0   339     -0.52823    1.55127
  0   340     -0.45869    1.26597

  1   337     -0.57938    1.70438
  1   338     -0.35388    0.75364
  1   339     -0.30848    0.55491
  1   340     -0.24217    0.33037


Fermi level: -0.40419

No gap

Forces in eV/Ang:
  0 Cu   -0.00047   -0.01091   -0.00849
  1 Cu   -0.00294    0.00411    0.01238
  2 Cu    0.01229    0.00076   -0.01361
  3 Cu    0.00822   -0.01337    0.00285
  4 Cu   -0.00907    0.00084    0.01391
  5 Cu   -0.00844    0.00234    0.00971
  6 Cu    0.00772    0.01372   -0.00050
  7 Cu    0.01211    0.00828   -0.00235
  8 Cu   -0.00459    0.00285   -0.00361
  9 Cu    0.00096    0.00962   -0.01208
 10 Cu   -0.00282    0.00088   -0.00514
 11 Cu    0.00033   -0.00619    0.01390
 12 Cu    0.00059    0.00331   -0.00049
 13 Cu   -0.00158   -0.01102   -0.01060
 14 Cu    0.00800    0.00528   -0.00334
 15 Cu    0.00473   -0.00475   -0.01038
 16 Cu   -0.00138    0.01437   -0.00737
 17 Cu   -0.00862   -0.00115   -0.00393
 18 Cu    0.00152   -0.00548    0.00451
 19 Cu   -0.00352   -0.01457    0.00605
 20 Cu   -0.00315    0.00169   -0.00867
 21 Cu    0.00843   -0.01577    0.02225
 22 Cu   -0.01178   -0.00880   -0.00274
 23 Cu   -0.00063   -0.00373   -0.00785
 24 Cu   -0.00188    0.01029   -0.00368
 25 Cu   -0.00379   -0.00737   -0.00105
 26 Cu   -0.01491    0.00249   -0.00731
 27 Cu   -0.00087   -0.00916   -0.00493
 28 Cu    0.00179    0.01252    0.00421
 29 Cu    0.01777    0.01611    0.00899
 30 Cu   -0.01702   -0.00378    0.00168
 31 Cu    0.00470    0.00407   -0.00386
 32 Cu    0.01837   -0.00783    0.01030
 33 Cu    0.00593   -0.00242    0.00663
 34 Cu   -0.00010   -0.00654    0.00529
 35 Cu   -0.00156    0.01037   -0.00093
 36 Cu   -0.00455   -0.00745   -0.00508
 37 Cu   -0.00528    0.00426    0.00317
 38 Cu   -0.00929    0.00880   -0.01042
 39 Cu    0.00089    0.00375    0.01535
 40 Cu    0.00112   -0.00087    0.00782
 41 Cu    0.01053   -0.00021    0.00533
 42 Cu   -0.01942    0.01211    0.00159
 43 Cu   -0.00361   -0.00449    0.01250
 44 Cu    0.00080   -0.01142    0.00131
 45 Cu   -0.00664   -0.00645    0.00266
 46 Cu    0.00310   -0.01198   -0.00160
 47 Cu   -0.00636    0.00922   -0.00212
 48 Cu   -0.00167   -0.00006    0.01776
 49 Cu    0.01609    0.00062   -0.01081
 50 Cu    0.00023    0.00407   -0.00166
 51 Cu    0.01154    0.00445    0.00062
 52 Cu   -0.00088   -0.00302   -0.01597
 53 Cu   -0.01128   -0.00040   -0.00323
 54 Cl    0.01123    0.01169   -0.01070
 55 Cl    0.01680   -0.02719    0.00732
 56 Cl   -0.00634   -0.03209   -0.01351
 57 Cl    0.02755    0.00836   -0.00146
 58 Cl   -0.00210    0.00285    0.00425
 59 Cl   -0.00879   -0.01405    0.00011
 60 Cl    0.00374   -0.01740   -0.00805
 61 Cl   -0.00430    0.03862   -0.00037
 62 Cl   -0.00086   -0.00010   -0.00715
 63 Cl   -0.02339    0.01165   -0.00179
 64 Cl   -0.02660   -0.00745   -0.00660
 65 Cl    0.00441    0.01930   -0.00169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.875134    1.818125   10.072443    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.540844    0.519898   11.849014    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185484    0.506667   11.859460    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872897    1.841661   13.697614    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.566668    0.526848   15.534987    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194318    0.533180   15.539257    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.865195    1.843539   17.388663    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.547566    0.539976   19.287606    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.181768    0.536092   19.256032    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554482    3.135772   11.835758    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580966    3.147497   15.541869    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.592544    3.145712   19.336109    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.114692    1.799667    9.874416    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808179    0.523204   11.820629    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108839    1.833420   13.700569    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810028    0.534157   15.546622    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.131903    1.829395   17.416229    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.837192    0.525467   19.322600    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.474706    1.794155   10.017104    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.522686    4.448554   10.079412    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189154    3.139160   11.892439    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.833677    3.135581   11.825031    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.515156    1.840257   13.695833    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502844    4.456954   13.709073    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192677    3.143143   15.543015    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.825003    3.148215   15.549339    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.517579    1.828780   17.381565    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.514457    4.478263   17.351480    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199044    3.156419   19.145950    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.799497    3.118871   19.210605    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.921809    4.458257   10.004252    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.844498    7.057399    9.934631    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.549096    5.757136   11.811323    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.171115    5.768656   11.855941    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.869827    4.463341   13.692674    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.860885    7.058221   13.698774    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570057    5.767963   15.546347    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180785    5.765924   15.546647    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862997    4.470794   17.405377    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.867173    7.078633   17.413219    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.562171    5.786184   19.374261    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.200929    5.808283   19.217147    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.136680    4.427725    9.885407    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.130243    7.041446    9.935108    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.820690    5.757805   11.845560    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114993    4.453458   13.699302    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112927    7.076935   13.696939    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.817167    5.769552   15.544964    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.146909    4.459110   17.406571    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.130358    7.078232   17.406605    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.818469    5.768786   19.187974    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.479733    7.061679    9.989068    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489966    7.070223   13.706946    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.496768    7.099228   17.389804    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.293261    4.445910   20.882622    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.349060    3.138902    8.334348    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.036548    3.098798    8.325350    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.286136    1.768444   21.201992    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.633694    7.009357   20.849785    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.929485    0.434663    7.997520    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.332304    5.794968    8.012415    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.639357    4.463215   20.918918    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.697267    7.139154   21.271731    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.051779    0.567175    8.400645    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.356435    5.658938    8.387419    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.340422    1.936613   20.841409    ( 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 02:36:55 -4528.578680  -2.04
iter:   2 02:37:43 -4528.576711  -3.33  -2.82
iter:   3 02:38:31 -4528.564933c -4.18  -2.90
iter:   4 02:39:20 -4528.552867c -4.21  -2.92
iter:   5 02:40:09 -4528.551859c -4.54  -3.12
iter:   6 02:40:57 -4528.550330c -4.66  -3.28
iter:   7 02:41:46 -4528.549999c -5.37  -3.44
iter:   8 02:42:34 -4528.550178c -5.35  -3.59
iter:   9 02:43:23 -4528.549718c -5.85  -3.86
iter:  10 02:44:12 -4528.549529c -6.10  -3.94
iter:  11 02:45:01 -4528.549407c -5.90  -3.96
iter:  12 02:45:50 -4528.549365c -6.37  -4.14c
iter:  13 02:46:39 -4528.549372c -6.88  -4.34c
iter:  14 02:47:27 -4528.549379c -7.24  -4.42c
iter:  15 02:48:16 -4528.549412c -7.16  -4.49c
iter:  16 02:49:05 -4528.549412c -7.74c -4.58c

Converged after 16 iterations.

Dipole moment: (-6.377773, -39.128828, -0.002102) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +541.035912
Potential:     -563.612572
External:        +0.000000
XC:            -4504.938306
Entropy (-ST):   -0.594468
Local:           -0.737213
--------------------------
Free energy:   -4528.846646
Extrapolated:  -4528.549412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.64956    1.84828
  0   338     -0.58133    1.72057
  0   339     -0.52371    1.55161
  0   340     -0.45496    1.27008

  1   337     -0.57281    1.69945
  1   338     -0.35112    0.76240
  1   339     -0.30618    0.56430
  1   340     -0.24258    0.34447


Fermi level: -0.39957

No gap

Forces in eV/Ang:
  0 Cu   -0.03285    0.01145    0.04236
  1 Cu    0.00851   -0.00356    0.00105
  2 Cu    0.01839   -0.00554   -0.00393
  3 Cu    0.01199   -0.04554    0.00725
  4 Cu   -0.00398   -0.00126    0.01016
  5 Cu   -0.01809    0.00706    0.00328
  6 Cu    0.01620    0.00292   -0.00882
  7 Cu    0.02145    0.01620   -0.01497
  8 Cu    0.04697    0.02782   -0.02216
  9 Cu   -0.01209    0.04101   -0.04372
 10 Cu   -0.03031    0.00986    0.00097
 11 Cu   -0.03215   -0.01072    0.04137
 12 Cu    0.00316    0.02626    0.00499
 13 Cu   -0.00428   -0.05667   -0.00819
 14 Cu    0.02403    0.00536   -0.02119
 15 Cu    0.00918   -0.02036   -0.02948
 16 Cu   -0.01449    0.01153   -0.00903
 17 Cu   -0.01746   -0.04111    0.02306
 18 Cu    0.00743    0.02204    0.02028
 19 Cu    0.00222   -0.01320   -0.00241
 20 Cu    0.02634    0.00776   -0.01947
 21 Cu    0.01712   -0.02120    0.03270
 22 Cu   -0.03516   -0.02717    0.01087
 23 Cu    0.01207    0.00106   -0.02967
 24 Cu   -0.00833    0.02794   -0.01348
 25 Cu   -0.00834   -0.01217    0.00364
 26 Cu   -0.03143   -0.03127    0.02018
 27 Cu   -0.03381   -0.05750    0.00097
 28 Cu   -0.02353    0.01669    0.01353
 29 Cu    0.02138    0.03617    0.02727
 30 Cu   -0.04402    0.01500    0.02565
 31 Cu    0.01009    0.01784   -0.00060
 32 Cu    0.05400    0.00379    0.01986
 33 Cu    0.03437    0.02250   -0.00871
 34 Cu    0.00289   -0.03265    0.01716
 35 Cu    0.02182    0.05112   -0.00590
 36 Cu    0.00259   -0.00858   -0.00718
 37 Cu   -0.00585    0.01981   -0.01356
 38 Cu   -0.00241   -0.00325   -0.00098
 39 Cu   -0.00463    0.02314    0.03351
 40 Cu    0.02239   -0.00029    0.00662
 41 Cu    0.02524   -0.03805    0.00764
 42 Cu   -0.03296    0.04492   -0.01065
 43 Cu   -0.01790   -0.00103    0.01412
 44 Cu    0.00163   -0.00765    0.02301
 45 Cu    0.01338   -0.00143   -0.01606
 46 Cu    0.01647   -0.01904    0.00459
 47 Cu   -0.00044    0.02789   -0.01254
 48 Cu   -0.00995   -0.02239    0.04534
 49 Cu    0.03012   -0.00460   -0.01086
 50 Cu   -0.01063   -0.00155   -0.05395
 51 Cu    0.00275   -0.00568    0.04844
 52 Cu    0.00513   -0.01332   -0.04223
 53 Cu   -0.02027   -0.01606   -0.02852
 54 Cl   -0.00474   -0.02410    0.01164
 55 Cl    0.05176   -0.01878   -0.02218
 56 Cl    0.00261   -0.00703   -0.02115
 57 Cl    0.06192   -0.02203    0.01774
 58 Cl    0.01081   -0.01182    0.00212
 59 Cl   -0.01499    0.02707   -0.01721
 60 Cl    0.00589   -0.00938   -0.02306
 61 Cl   -0.02892    0.07801    0.00515
 62 Cl    0.01764   -0.05176   -0.01851
 63 Cl   -0.04163    0.04985   -0.00165
 64 Cl   -0.00534    0.00850    0.02447
 65 Cl   -0.06617    0.01093   -0.03115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.864720    1.847301   10.083463    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.543140    0.534322   11.846524    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192336    0.516629   11.861949    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872256    1.840849   13.694740    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569033    0.523120   15.534139    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194429    0.526741   15.539943    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.854812    1.830129   17.386041    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.557147    0.524442   19.284105    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192285    0.512059   19.240231    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554038    3.160074   11.833227    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572361    3.142472   15.542812    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.557141    3.128061   19.357132    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.107985    1.827101    9.873122    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810295    0.528917   11.818587    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111244    1.838495   13.696330    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.814937    0.526637   15.544986    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120252    1.815531   17.423515    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.843277    0.503327   19.338934    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.473390    1.817984   10.018063    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.540024    4.462815   10.078616    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.200439    3.151330   11.895021    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.839703    3.143642   11.825715    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.513334    1.837684   13.699268    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.514049    4.458608   13.707291    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185507    3.138597   15.539293    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.820114    3.138601   15.549454    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.508561    1.808760   17.384319    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500380    4.451507   17.350334    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.167659    3.134297   19.148403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.770630    3.099972   19.216753    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.935036    4.488270   10.022543    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.852677    7.086248    9.924738    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568234    5.777793   11.812966    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190615    5.785113   11.858400    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877677    4.464197   13.692907    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.874203    7.068283   13.698476    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578990    5.760799   15.547347    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185898    5.762511   15.542602    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.855828    4.457291   17.407788    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.874905    7.069602   17.417258    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.570257    5.767027   19.368227    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.206151    5.777791   19.218843    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.149567    4.463419    9.868217    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.136300    7.065101    9.932113    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.840188    5.766125   11.847490    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.125038    4.457859   13.698575    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124209    7.077031   13.702208    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.823411    5.761318   15.547671    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.140338    4.436686   17.410488    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.142856    7.060826   17.403995    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.823609    5.745568   19.174242    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.493790    7.080938   10.003250    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501963    7.071208   13.703239    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499731    7.079992   17.382495    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.267952    4.424233   20.887148    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.368109    3.154380    8.329080    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.030502    3.157080    8.338189    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.280029    1.729270   21.213926    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.624573    6.979506   20.836066    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.966474    0.466392    7.985543    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.310510    5.847237    7.993176    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.612608    4.429995   20.924792    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.662652    7.105118   21.276124    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.037553    0.617500    8.406441    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.373785    5.681692    8.400768    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.303131    1.911705   20.839284    ( 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 02:50:21 -4528.597485  -2.21
iter:   2 02:51:09 -4528.605445  -3.46  -2.87
iter:   3 02:51:58 -4528.573901c -4.30  -2.91
iter:   4 02:52:47 -4528.566707c -4.05  -3.02
iter:   5 02:53:36 -4528.564929c -5.18  -3.29
iter:   6 02:54:25 -4528.563816c -4.85  -3.36
iter:   7 02:55:15 -4528.564355c -5.24  -3.50
iter:   8 02:56:04 -4528.563685c -5.52  -3.71
iter:   9 02:56:52 -4528.563528c -6.02  -3.91
iter:  10 02:57:41 -4528.563371c -6.71  -3.97
iter:  11 02:58:30 -4528.563320c -6.86  -4.07c
iter:  12 02:59:19 -4528.563233c -6.47  -4.13c
iter:  13 03:00:09 -4528.563220c -7.39  -4.41c
iter:  14 03:00:57 -4528.563230c -6.90  -4.46c
iter:  15 03:01:45 -4528.563235c -7.82c -4.67c

Converged after 15 iterations.

Dipole moment: (-4.054665, -38.227981, 0.003025) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.661394
Potential:     -563.313258
External:        +0.000000
XC:            -4504.879397
Entropy (-ST):   -0.594120
Local:           -0.734914
--------------------------
Free energy:   -4528.860295
Extrapolated:  -4528.563235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65746    1.85379
  0   338     -0.58462    1.71910
  0   339     -0.52756    1.55145
  0   340     -0.45811    1.26664

  1   337     -0.57820    1.70324
  1   338     -0.35318    0.75376
  1   339     -0.30819    0.55667
  1   340     -0.24235    0.33285


Fermi level: -0.40347

No gap

Forces in eV/Ang:
  0 Cu   -0.00774   -0.00447    0.00156
  1 Cu    0.00013    0.00583    0.00947
  2 Cu    0.01514    0.00215   -0.01149
  3 Cu    0.00887   -0.01893    0.00241
  4 Cu   -0.00626    0.00120    0.01107
  5 Cu   -0.01161    0.00391    0.00803
  6 Cu    0.00761    0.01148   -0.00314
  7 Cu    0.01407    0.00938   -0.00502
  8 Cu    0.00711    0.00630   -0.00856
  9 Cu   -0.00198    0.01724   -0.01889
 10 Cu   -0.00825    0.00134   -0.00491
 11 Cu   -0.00791   -0.00909    0.02162
 12 Cu   -0.00026    0.00945    0.00286
 13 Cu   -0.00237   -0.01832   -0.01110
 14 Cu    0.01244    0.00623   -0.00795
 15 Cu    0.00551   -0.00749   -0.01431
 16 Cu   -0.00582    0.01263   -0.00721
 17 Cu   -0.00918   -0.01074    0.00404
 18 Cu    0.00194    0.00247    0.00687
 19 Cu   -0.00075   -0.01464    0.00439
 20 Cu    0.00390    0.00409   -0.01028
 21 Cu    0.01274   -0.01583    0.02266
 22 Cu   -0.01688   -0.01113   -0.00105
 23 Cu    0.00173   -0.00383   -0.01316
 24 Cu   -0.00351    0.01270   -0.00760
 25 Cu   -0.00547   -0.00845   -0.00145
 26 Cu   -0.01838   -0.00613   -0.00167
 27 Cu   -0.00886   -0.02157   -0.00590
 28 Cu   -0.00597    0.01283    0.00481
 29 Cu    0.01768    0.01932    0.01166
 30 Cu   -0.02205    0.00161    0.01061
 31 Cu    0.00590    0.00951   -0.00611
 32 Cu    0.02789   -0.00472    0.01080
 33 Cu    0.01439    0.00385    0.00359
 34 Cu    0.00272   -0.01368    0.00758
 35 Cu    0.00526    0.01833   -0.00300
 36 Cu   -0.00234   -0.00907   -0.00520
 37 Cu   -0.00505    0.00702   -0.00111
 38 Cu   -0.01015    0.00333   -0.00787
 39 Cu    0.00115    0.00607    0.02010
 40 Cu    0.00718   -0.00163    0.00559
 41 Cu    0.01412   -0.00935    0.00634
 42 Cu   -0.02262    0.02089   -0.00403
 43 Cu   -0.00522   -0.00266    0.01221
 44 Cu    0.00281   -0.01118    0.00536
 45 Cu   -0.00193   -0.00599   -0.00210
 46 Cu    0.00551   -0.01316   -0.00077
 47 Cu   -0.00541    0.01221   -0.00366
 48 Cu   -0.00354   -0.00679    0.02252
 49 Cu    0.01899   -0.00282   -0.01266
 50 Cu   -0.00109    0.00123   -0.01178
 51 Cu    0.00974    0.00469    0.01094
 52 Cu    0.00125   -0.00470   -0.02142
 53 Cu   -0.01296   -0.00737   -0.00906
 54 Cl    0.00628   -0.00395   -0.00086
 55 Cl    0.02600   -0.01312    0.00137
 56 Cl    0.00651   -0.01537   -0.00910
 57 Cl    0.03267   -0.01381    0.00680
 58 Cl    0.00959   -0.01056   -0.00160
 59 Cl   -0.00919    0.01200   -0.00472
 60 Cl    0.00904   -0.00663   -0.01577
 61 Cl   -0.01692    0.04657   -0.00032
 62 Cl    0.01207   -0.02200   -0.00287
 63 Cl   -0.03430    0.03388    0.00685
 64 Cl   -0.01452    0.00978    0.00222
 65 Cl   -0.01477    0.00346   -0.00325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.863591    1.850463   10.084657    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.543389    0.535885   11.846255    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193078    0.517709   11.862219    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.872187    1.840761   13.694429    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569289    0.522716   15.534047    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194442    0.526043   15.540017    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.853687    1.828676   17.385757    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.558185    0.522758   19.283726    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.193425    0.509454   19.238518    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553990    3.162708   11.832953    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571428    3.141927   15.542914    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.553304    3.126148   19.359411    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.107258    1.830075    9.872982    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810525    0.529536   11.818366    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111505    1.839045   13.695870    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815469    0.525822   15.544809    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118990    1.814029   17.424305    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.843936    0.500928   19.340705    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.473248    1.820567   10.018167    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.541903    4.464361   10.078530    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201662    3.152649   11.895301    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.840357    3.144516   11.825789    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.513137    1.837405   13.699640    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.515263    4.458787   13.707098    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184730    3.138104   15.538890    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.819584    3.137559   15.549466    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507584    1.806590   17.384618    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.498854    4.448607   17.350210    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.164257    3.131899   19.148669    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.767501    3.097923   19.217419    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.936470    4.491523   10.024525    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.853563    7.089374    9.923666    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.570308    5.780032   11.813144    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192728    5.786897   11.858667    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878528    4.464290   13.692932    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.875646    7.069374   13.698444    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579959    5.760023   15.547456    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186452    5.762142   15.542163    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.855051    4.455827   17.408049    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875743    7.068624   17.417696    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.571133    5.764951   19.367573    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.206717    5.774486   19.219027    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.150964    4.467287    9.866354    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.136956    7.067664    9.931788    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.842301    5.767027   11.847699    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.126126    4.458336   13.698496    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.125432    7.077041   13.702779    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.824088    5.760426   15.547964    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139626    4.434256   17.410913    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.144210    7.058939   17.403712    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.824166    5.743051   19.172754    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.495313    7.083026   10.004787    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503264    7.071314   13.702838    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500053    7.077907   17.381703    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.265209    4.421883   20.887638    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.370173    3.156057    8.328509    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.029847    3.163397    8.339581    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.279367    1.725024   21.215220    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.623584    6.976271   20.834579    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.970483    0.469831    7.984245    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.308148    5.852902    7.991091    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.609708    4.426394   20.925429    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.658901    7.101429   21.276600    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.036011    0.622955    8.407069    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.375666    5.684158    8.402215    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.299090    1.909006   20.839054    ( 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 03:03:00 -4528.564478  -4.10
iter:   2 03:03:48 -4528.564336  -5.34  -3.84
iter:   3 03:04:35 -4528.563607c -6.14  -3.75
iter:   4 03:05:23 -4528.563411c -5.93  -4.00c
iter:   5 03:06:11 -4528.563383c -6.73  -4.15c
iter:   6 03:06:59 -4528.563343c -7.01  -4.32c
iter:   7 03:07:47 -4528.563359c -6.88  -4.46c
iter:   8 03:08:34 -4528.563371c -7.74c -4.68c

Converged after 8 iterations.

Dipole moment: (-3.806216, -38.125013, 0.003204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.624786
Potential:     -563.283589
External:        +0.000000
XC:            -4504.872644
Entropy (-ST):   -0.594039
Local:           -0.734906
--------------------------
Free energy:   -4528.860391
Extrapolated:  -4528.563371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65819    1.85448
  0   338     -0.58478    1.71896
  0   339     -0.52772    1.55123
  0   340     -0.45825    1.26627

  1   337     -0.57866    1.70383
  1   338     -0.35335    0.75349
  1   339     -0.30820    0.55582
  1   340     -0.24221    0.33186


Fermi level: -0.40369

No gap

Forces in eV/Ang:
  0 Cu   -0.00175   -0.01171   -0.00466
  1 Cu   -0.00251    0.00214    0.00945
  2 Cu    0.01204   -0.00090   -0.01330
  3 Cu    0.00820   -0.01742    0.00310
  4 Cu   -0.00868    0.00101    0.01235
  5 Cu   -0.00902    0.00372    0.00790
  6 Cu    0.00921    0.01571   -0.00087
  7 Cu    0.01109    0.01154   -0.00601
  8 Cu    0.00187    0.00645   -0.00363
  9 Cu   -0.00145    0.01031   -0.01644
 10 Cu   -0.00462    0.00240   -0.00351
 11 Cu    0.00080   -0.00641    0.01378
 12 Cu    0.00116    0.00101    0.00139
 13 Cu   -0.00155   -0.01690   -0.00980
 14 Cu    0.00920    0.00385   -0.00664
 15 Cu    0.00404   -0.00513   -0.01212
 16 Cu   -0.00254    0.01562   -0.00871
 17 Cu   -0.00987   -0.00337   -0.00343
 18 Cu   -0.00125   -0.00337    0.00541
 19 Cu   -0.00367   -0.01494    0.00420
 20 Cu   -0.00132    0.00146   -0.01235
 21 Cu    0.01054   -0.01694    0.02266
 22 Cu   -0.01378   -0.01148   -0.00152
 23 Cu   -0.00042   -0.00241   -0.01035
 24 Cu   -0.00155    0.01251   -0.00436
 25 Cu   -0.00445   -0.00733    0.00030
 26 Cu   -0.01473    0.00133   -0.00510
 27 Cu   -0.00322   -0.01199   -0.00499
 28 Cu   -0.00013    0.01391    0.00469
 29 Cu    0.02030    0.02168    0.00911
 30 Cu   -0.02199   -0.00589    0.00357
 31 Cu    0.00557    0.00309   -0.00297
 32 Cu    0.02022   -0.00935    0.00998
 33 Cu    0.00749   -0.00111    0.00381
 34 Cu   -0.00008   -0.00855    0.00657
 35 Cu   -0.00073    0.01318   -0.00241
 36 Cu   -0.00455   -0.00603   -0.00590
 37 Cu   -0.00606    0.00683    0.00097
 38 Cu   -0.00805    0.00816   -0.01003
 39 Cu   -0.00015    0.00752    0.01714
 40 Cu    0.00287    0.00253    0.00805
 41 Cu    0.01377   -0.00210    0.00355
 42 Cu   -0.02193    0.01385    0.00153
 43 Cu   -0.00395   -0.00684    0.01248
 44 Cu   -0.00074   -0.01323    0.00304
 45 Cu   -0.00621   -0.00538   -0.00098
 46 Cu    0.00320   -0.01282   -0.00172
 47 Cu   -0.00656    0.01269   -0.00405
 48 Cu   -0.00212   -0.00073    0.01873
 49 Cu    0.01654    0.00246   -0.01185
 50 Cu   -0.00273    0.00661   -0.00356
 51 Cu    0.00661    0.00290    0.00423
 52 Cu   -0.00145   -0.00501   -0.01837
 53 Cu   -0.01265   -0.00167   -0.00481
 54 Cl    0.00663   -0.00513   -0.00142
 55 Cl    0.01774   -0.00925    0.00095
 56 Cl    0.01534   -0.01131   -0.00803
 57 Cl    0.02871   -0.01202    0.00945
 58 Cl    0.02064   -0.01605   -0.00553
 59 Cl   -0.01449    0.00367   -0.00035
 60 Cl    0.01517   -0.00758   -0.01426
 61 Cl   -0.02095    0.05077   -0.00339
 62 Cl    0.01066   -0.01694   -0.00087
 63 Cl   -0.03327    0.03550    0.01228
 64 Cl   -0.01259    0.01016    0.00533
 65 Cl   -0.01525   -0.00105   -0.00306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.864445    1.847695   10.085983    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.542098    0.535059   11.848101    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.194423    0.516753   11.861086    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.873246    1.839196   13.694271    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.567757    0.523440   15.535351    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193375    0.526741   15.540853    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.855358    1.831813   17.385889    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.559494    0.525412   19.283405    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192984    0.510785   19.239807    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554566    3.162627   11.831956    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571611    3.142011   15.541945    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.555310    3.126338   19.359414    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.108311    1.828852    9.873460    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810210    0.527510   11.816684    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112216    1.839435   13.695107    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815976    0.526402   15.543646    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.119342    1.816942   17.423480    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.842720    0.502600   19.340487    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.473371    1.818683   10.019060    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.541375    4.461946   10.078791    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201070    3.152664   11.894484    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.841569    3.142051   11.828524    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.512033    1.836243   13.698950    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.514677    4.458391   13.706717    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184585    3.139415   15.538229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.819235    3.137178   15.549160    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506657    1.808267   17.383894    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499251    4.449011   17.349077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.166010    3.134135   19.149479    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.770702    3.100734   19.218475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.933856    4.488604   10.022404    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.852631    7.087103    9.923621    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571183    5.777463   11.813776    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192387    5.785528   11.858710    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878234    4.463645   13.693633    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.874335    7.069525   13.698083    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578977    5.759764   15.546835    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185305    5.763244   15.542500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.854064    4.457932   17.406642    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875517    7.070140   17.420041    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.570404    5.766408   19.368938    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.208001    5.776044   19.218852    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.147720    4.466726    9.867947    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.135475    7.064708    9.932045    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.841168    5.764881   11.847491    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.124686    4.457666   13.699195    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.125152    7.075471   13.702558    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.822695    5.761944   15.547935    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139613    4.435545   17.411991    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.145691    7.060736   17.401898    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.823673    5.745594   19.170770    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.494309    7.082157   10.003629    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502503    7.071051   13.701278    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498456    7.079096   17.381615    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.267347    4.422965   20.886536    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.369415    3.153609    8.329582    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.032181    3.157744    8.338082    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.283358    1.726796   21.215680    ( 0.0000,  0.0000,  0.0000)
  58 Cl     4.626468    6.976105   20.835070    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.966592    0.467648    7.984761    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.311626    5.848469    7.990238    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.608633    4.434905   20.925446    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.662980    7.103053   21.275783    ( 0.0000,  0.0000,  0.0000)
  63 Cl     3.033492    0.623499    8.407710    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.372239    5.682909    8.402471    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.301374    1.910491   20.839034    ( 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 03:09:50 -4528.567236  -4.03
iter:   2 03:10:37 -4528.566473  -5.23  -3.64
iter:   3 03:11:25 -4528.565473c -6.01  -3.72
iter:   4 03:12:12 -4528.565162c -5.52  -3.85
iter:   5 03:13:01 -4528.565140c -6.60  -4.08c
iter:   6 03:13:48 -4528.565098c -6.62  -4.22c
iter:   7 03:14:36 -4528.565074c -6.88  -4.41c
iter:   8 03:15:24 -4528.565087c -7.11  -4.56c
iter:   9 03:16:12 -4528.565078c -7.43c -4.76c

Converged after 9 iterations.

Dipole moment: (-4.165384, -38.139404, 0.002676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2581817.792169)

Kinetic:       +540.646353
Potential:     -563.302516
External:        +0.000000
XC:            -4504.878870
Entropy (-ST):   -0.594049
Local:           -0.733020
--------------------------
Free energy:   -4528.862102
Extrapolated:  -4528.565078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65825    1.85432
  0   338     -0.58468    1.71830
  0   339     -0.52796    1.55148
  0   340     -0.45873    1.26767

  1   337     -0.57848    1.70294
  1   338     -0.35356    0.75368
  1   339     -0.30873    0.55726
  1   340     -0.24283    0.33311


Fermi level: -0.40386

No gap

Forces in eV/Ang:
  0 Cu   -0.01169   -0.00036   -0.00215
  1 Cu    0.00551    0.00254   -0.00185
  2 Cu    0.00532   -0.00378   -0.00592
  3 Cu    0.00376   -0.01050    0.00302
  4 Cu   -0.00073   -0.00029    0.00702
  5 Cu   -0.00651    0.00089    0.00266
  6 Cu    0.00166    0.00492   -0.00091
  7 Cu    0.00532    0.00231   -0.00423
  8 Cu    0.00340    0.00602   -0.01229
  9 Cu   -0.00116    0.00743   -0.00859
 10 Cu   -0.00678    0.00274   -0.00124
 11 Cu   -0.00353    0.00035    0.01536
 12 Cu    0.00174    0.00276   -0.00248
 13 Cu   -0.00085   -0.01472   -0.00111
 14 Cu    0.00661    0.00125    0.00053
 15 Cu    0.00024   -0.00644   -0.00758
 16 Cu   -0.00459    0.00477   -0.00223
 17 Cu   -0.00308   -0.00109   -0.00619
 18 Cu    0.00352   -0.00121    0.00331
 19 Cu   -0.00993   -0.00771    0.00425
 20 Cu    0.00173   -0.00073   -0.00425
 21 Cu   -0.00007   -0.01067    0.00838
 22 Cu   -0.00835   -0.00908    0.00135
 23 Cu   -0.00072   -0.00295   -0.00494
 24 Cu   -0.00118    0.00860   -0.00544
 25 Cu   -0.00291   -0.00247   -0.00227
 26 Cu   -0.00732   -0.00342    0.00360
 27 Cu   -0.00670   -0.01161   -0.00037
 28 Cu    0.00053    0.00853   -0.00672
 29 Cu    0.01208    0.01293    0.00774
 30 Cu   -0.01456    0.00217    0.00856
 31 Cu    0.00631    0.00886   -0.00348
 32 Cu    0.01504   -0.00079    0.00936
 33 Cu    0.00577    0.00122   -0.00155
 34 Cu   -0.00020   -0.00921    0.00399
 35 Cu    0.00498    0.01068    0.00145
 36 Cu   -0.00214   -0.00423   -0.00265
 37 Cu   -0.00266    0.00626   -0.00206
 38 Cu   -0.00211    0.00263    0.00191
 39 Cu   -0.00221    0.00635    0.00945
 40 Cu    0.00498   -0.00567   -0.00145
 41 Cu    0.00765   -0.00175    0.00332
 42 Cu   -0.01249    0.01110   -0.00878
 43 Cu   -0.00263   -0.00347    0.00024
 44 Cu    0.00315   -0.00520    0.00465
 45 Cu    0.00136   -0.00437   -0.00002
 46 Cu    0.00123   -0.00650   -0.00084
 47 Cu   -0.00371    0.00525   -0.00251
 48 Cu   -0.00074   -0.00219    0.01070
 49 Cu    0.00702   -0.00113   -0.00173
 50 Cu   -0.00061    0.00640   -0.01227
 51 Cu    0.00806   -0.00260    0.01095
 52 Cu    0.00048   -0.00337   -0.00847
 53 Cu   -0.00435    0.00026   -0.00424
 54 Cl    0.00025    0.00794    0.01059
 55 Cl    0.01806   -0.01168   -0.00017
 56 Cl   -0.01335   -0.02175   -0.00513
 57 Cl    0.01980    0.00530    0.00990
 58 Cl   -0.00077    0.00784   -0.00012
 59 Cl   -0.00961    0.00285    0.00174
 60 Cl   -0.00581    0.00062    0.00738
 61 Cl    0.00368    0.02065    0.00965
 62 Cl    0.00946   -0.00238    0.01402
 63 Cl   -0.00600   -0.00379   -0.00509
 64 Cl   -0.00252   -0.00503    0.00398
 65 Cl   -0.00518    0.00929    0.00430

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   209.303   209.301   0.5% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                    970.654   970.654   2.2% ||
Hamiltonian:                               359.867     0.743   0.0% |
 Atomic:                                    15.955     3.012   0.0% |
  XC Correction:                            12.942    12.942   0.0% |
 Calculate atomic Hamiltonians:             87.886    87.886   0.2% |
 Communicate:                                3.045     3.045   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.228     0.228   0.0% |
 XC 3D grid:                               252.007    38.036   0.1% |
  VdW-DF integral:                         213.972     7.178   0.0% |
   Convolution:                             14.512    14.512   0.0% |
   FFT:                                      7.728     7.728   0.0% |
   gather:                                  69.866    69.866   0.2% |
   hmm1:                                     4.334     4.334   0.0% |
   hmm2:                                    10.790    10.790   0.0% |
   iFFT:                                     7.871     7.871   0.0% |
   potential:                               86.316     0.819   0.0% |
    collect:                                12.845    12.845   0.0% |
    p1:                                     40.966    40.966   0.1% |
    p2:                                     15.281    15.281   0.0% |
    sum:                                    16.405    16.405   0.0% |
   splines:                                  5.377     5.377   0.0% |
LCAO initialization:                       242.166     0.585   0.0% |
 LCAO eigensolver:                          12.415     0.001   0.0% |
  Blacs Orbital Layouts:                     0.734     0.001   0.0% |
   General diagonalize:                      0.715     0.715   0.0% |
   Redistribute coefs:                       0.011     0.011   0.0% |
   Send coefs to domains:                    0.007     0.007   0.0% |
  Calculate projections:                     0.010     0.010   0.0% |
  Distribute overlap matrix:                11.342     0.001   0.0% |
   Scalapack redistribute:                   0.013     0.013   0.0% |
   blocked summation:                       11.328    11.328   0.0% |
  Potential matrix:                          0.196     0.196   0.0% |
  SparseAtomicCorrection:                    0.017     0.017   0.0% |
  Sum over cells:                            0.116     0.116   0.0% |
 LCAO to grid:                             226.335   226.335   0.5% |
 Set positions (LCAO WFS):                   2.831     0.011   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:                                    0.445     0.445   0.0% |
  Scalapack redistribute:                    0.049     0.049   0.0% |
  blocked summation:                         2.151     2.151   0.0% |
  mktci:                                     0.172     0.172   0.0% |
PWDescriptor:                                0.723     0.723   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                               43061.839  1331.599   3.0% ||
 Davidson:                               31791.527  8193.903  18.2% |------|
  Apply H:                                3252.728  3196.249   7.1% |--|
   HMM T:                                   56.479    56.479   0.1% |
  Subspace diag:                          5436.676     0.161   0.0% |
   calc_h_matrix:                         4023.641   808.758   1.8% ||
    Apply H:                              3214.883  3155.904   7.0% |--|
     HMM T:                                 58.979    58.979   0.1% |
   diagonalize:                            168.332   168.332   0.4% |
   rotate_psi:                            1244.544  1244.544   2.8% ||
  calc. matrices:                        11643.590  5289.218  11.7% |----|
   Apply H:                               6354.373  6242.697  13.8% |-----|
    HMM T:                                 111.675   111.675   0.2% |
  diagonalize:                             964.186   964.186   2.1% ||
  rotate_psi:                             2300.443  2300.443   5.1% |-|
 Density:                                 3551.225     0.037   0.0% |
  Atomic density matrices:                  13.554    13.554   0.0% |
  Mix:                                    1732.452  1732.452   3.8% |-|
  Multipole moments:                         0.953     0.953   0.0% |
  Pseudo density:                         1804.229  1804.193   4.0% |-|
   Symmetrize density:                       0.035     0.035   0.0% |
 Hamiltonian:                             6206.806    12.651   0.0% |
  Atomic:                                  251.714    45.563   0.1% |
   XC Correction:                          206.151   206.151   0.5% |
  Calculate atomic Hamiltonians:          1461.595  1461.595   3.2% ||
  Communicate:                             111.295   111.295   0.2% |
  Poisson:                                   3.918     3.918   0.0% |
  XC 3D grid:                             4365.633   648.966   1.4% ||
   VdW-DF integral:                       3716.667   116.315   0.3% |
    Convolution:                           236.935   236.935   0.5% |
    FFT:                                   122.099   122.099   0.3% |
    gather:                               1442.757  1442.757   3.2% ||
    hmm1:                                   72.003    72.003   0.2% |
    hmm2:                                  172.180   172.180   0.4% |
    iFFT:                                  127.842   127.842   0.3% |
    potential:                            1426.528    13.498   0.0% |
     collect:                              218.289   218.289   0.5% |
     p1:                                   656.202   656.202   1.5% ||
     p2:                                   246.617   246.617   0.5% |
     sum:                                  291.923   291.923   0.6% |
    splines:                                 0.008     0.008   0.0% |
 Orthonormalize:                           180.682     0.017   0.0% |
  calc_s_matrix:                            22.498    22.498   0.0% |
  inverse-cholesky:                          5.883     5.883   0.0% |
  projections:                             114.651   114.651   0.3% |
  rotate_psi_s:                             37.634    37.634   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     287.097   287.097   0.6% |
-------------------------------------------------------------------
Total:                                             45131.696 100.0%

Memory usage: 1.39 GiB
Date: Tue Oct 18 03:16:31 2022
