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

User:   thorkong@node028.cluster
Date:   Mon Oct 17 14:35:19 2022
Arch:   x86_64
Pid:    75006
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: -2506488.095795

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: 255.37 MiB
  Calculator: 850.54 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: 790.66 MiB
      Arrays psit_nG: 372.15 MiB
      Eigensolver: 399.71 MiB
      Projections: 1.55 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: 60
Number of atomic orbitals: 888
Number of bands in calculation: 386
Number of valence electrons: 636
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                     
                                     
                                     
                                     
                         Cl          
                Cl                   
                                     
        Cl Cu    Cu     Cu           
               Cu    Cu     Cu       
         Cu    Cu     Cu             
       Cu    Cu     Cu    Cu         
              Cu                     
           CCu   CCu    Cu           
         Cu    CCu   CCu    Cu       
                                     
       Cu    CCu    Cu    Cu         
           Cu    CCu    Cu           
               Cu    Cu     Cu       
         Cu     Cu    Cu             
       Cu    Cu     Cu    Cu         
              Cu    Cu               
           Cu     Cu    Cu           
                   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)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:40:45 -4412.297258
iter:   2 14:41:58 -4340.205115  -0.37  -0.99
iter:   3 14:43:00 -4320.219741  -1.26  -1.25
iter:   4 14:43:52 -4317.052614  -1.62  -1.34
iter:   5 14:44:45 -4313.766766  -1.62  -1.44
iter:   6 14:45:31 -4309.541586  -1.70  -1.53
iter:   7 14:46:19 -4309.585678  -2.23  -1.72
iter:   8 14:47:07 -4308.192527  -2.50  -1.73
iter:   9 14:48:29 -4307.856809  -2.30  -1.98
iter:  10 14:49:28 -4307.461526  -2.93  -2.23
iter:  11 14:50:19 -4307.200090  -3.16  -2.38
iter:  12 14:51:06 -4307.201036c -3.93  -2.68
iter:  13 14:51:50 -4307.198540c -3.87  -2.83
iter:  14 14:52:34 -4307.177867c -4.13  -2.89
iter:  15 14:53:18 -4307.174925c -4.50  -3.11
iter:  16 14:54:02 -4307.174178c -4.86  -3.33
iter:  17 14:54:46 -4307.172302c -5.13  -3.36
iter:  18 14:55:30 -4307.172098c -5.95  -3.43
iter:  19 14:56:14 -4307.172667c -5.16  -3.46
iter:  20 14:56:58 -4307.171325c -5.68  -3.67
iter:  21 14:57:42 -4307.170826c -5.71  -3.82
iter:  22 14:58:26 -4307.170907c -6.41  -4.02c
iter:  23 14:59:12 -4307.171036c -6.54  -4.14c
iter:  24 14:59:58 -4307.170949c -6.85  -4.26c
iter:  25 15:00:47 -4307.171019c -7.43c -4.33c

Converged after 25 iterations.

Dipole moment: (-2.987698, -36.726044, 0.092112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +462.300750
Potential:     -497.419190
External:        +0.000000
XC:            -4270.958452
Entropy (-ST):   -0.613699
Local:           -0.787278
--------------------------
Free energy:   -4307.477869
Extrapolated:  -4307.171019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.95430    1.95417
  0   317     -0.76777    1.73697
  0   318     -0.58647    1.03730
  0   319     -0.55222    0.86686

  1   316     -0.89046    1.91497
  1   317     -0.77294    1.74855
  1   318     -0.72639    1.62725
  1   319     -0.70372    1.55357


Fermi level: -0.57901

No gap

Forces in eV/Ang:
  0 Cu    0.14044    0.04980    0.02481
  1 Cu    0.00936   -0.04796    0.11962
  2 Cu   -0.03232    0.00684   -0.05967
  3 Cu    0.00096   -0.03141    0.06142
  4 Cu   -0.00947   -0.00184   -0.02141
  5 Cu    0.01207    0.00468    0.03608
  6 Cu    0.11450   -0.06364   -0.19927
  7 Cu   -0.16156   -0.63642   -0.29074
  8 Cu    0.15263    0.61677   -0.29256
  9 Cu   -0.00710    0.00107   -0.00701
 10 Cu   -0.00698    0.00096    0.00386
 11 Cu    0.00798    0.69401   -0.28668
 12 Cu   -0.01303    0.01872   -0.50839
 13 Cu    0.02236   -0.02013    0.13871
 14 Cu    0.01262    0.02773   -0.00016
 15 Cu   -0.00239    0.00525   -0.07118
 16 Cu   -0.06262    0.01033   -0.21823
 17 Cu    0.00022   -0.00069   -0.13143
 18 Cu   -0.13529    0.13936   -0.10703
 19 Cu    0.17081   -0.14221   -0.09632
 20 Cu   -0.05325    0.03290   -0.02208
 21 Cu    0.05263   -0.02264   -0.01675
 22 Cu   -0.01518   -0.00431    0.00749
 23 Cu    0.00553    0.01449   -0.02871
 24 Cu    0.03180    0.03924   -0.01928
 25 Cu   -0.02545   -0.02593   -0.04111
 26 Cu   -0.04621   -0.06192    0.06231
 27 Cu    0.06646    0.04506    0.03594
 28 Cu    0.20325    0.17281    0.02025
 29 Cu   -0.22107    0.04954   -0.10099
 30 Cu    0.02249   -0.57669    0.04921
 31 Cu    0.00451    0.39422    0.82845
 32 Cu   -0.00858    0.04010    0.20248
 33 Cu   -0.00668    0.02975    0.18481
 34 Cu   -0.00972   -0.03129   -0.02745
 35 Cu    0.00652    0.00651    0.00928
 36 Cu    0.02456    0.01675   -0.07295
 37 Cu   -0.02167   -0.02933   -0.03297
 38 Cu   -0.07379   -0.04993    0.01916
 39 Cu    0.05012    0.05981    0.07437
 40 Cu    0.22069   -0.04611   -0.08953
 41 Cu   -0.21502   -0.16322    0.02619
 42 Cu   -0.18570   -0.08520    0.02388
 43 Cu   -0.29744    0.00510    0.07549
 44 Cu    0.01188   -0.00856   -0.05882
 45 Cu    0.00053    0.02336    0.08393
 46 Cu   -0.02193   -0.00774    0.01842
 47 Cu    0.00342   -0.00640    0.05725
 48 Cu    0.01264    0.00317    0.03122
 49 Cu    0.07113   -0.01323   -0.21371
 50 Cu   -0.00707   -0.68780   -0.30508
 51 Cu    0.29512    0.04803    0.06810
 52 Cu    0.01313    0.00315    0.05533
 53 Cu   -0.11960    0.07392   -0.20332
 54 Cl    0.03941    0.03594   -0.21880
 55 Cl    0.00030    0.01032    0.23884
 56 Cl   -0.13402   -3.95478   -0.86053
 57 Cl   -0.16656   -0.03830    1.17232
 58 Cl    0.15626    0.00667    1.17382
 59 Cl    0.12149    4.07461   -0.27150

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.858749    1.844524   10.045982    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572506    0.515989   11.860595    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206787    0.549789   11.823838    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885091    1.835070   13.702612    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578856    0.526736   15.559899    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186028    0.522737   15.557734    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906673    1.851459   17.414857    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.567997    0.530744   19.192527    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.195782    0.518827   19.196159    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574226    3.144685   11.846133    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575574    3.143832   15.552515    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.546739    3.179866   19.192103    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.146431    1.822593   10.018733    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.795095    0.539792   11.827196    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114698    1.833274   13.694765    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808865    0.524175   15.553230    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110035    1.827567   17.386289    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807891    0.526756   19.211393    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.487441    1.770053    9.926849    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.504508    4.518301    9.926356    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.205062    3.149556   11.829757    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794008    3.138213   11.830591    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500361    1.832886   13.705789    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500557    4.452051   13.698969    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192576    3.145094   15.549225    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805468    3.141492   15.550212    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.481558    1.845749   17.433807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486829    4.448922   17.421978    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.205063    3.078662   19.321748    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.829976    3.129450   19.204942    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.851737    4.439188   10.043971    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883677    7.086752   10.073049    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.577748    5.769581   11.863594    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207003    5.747471   11.829725    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883922    4.450180   13.697166    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882459    7.070953   13.694647    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578340    5.763275   15.552366    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189139    5.759897   15.543424    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.896337    4.452839   17.420357    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.899841    7.056636   17.433753    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.555220    5.770494   19.202810    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186827    5.824230   19.319248    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.135899    4.444692   10.046290    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100700    7.033258   10.047720    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790865    5.739952   11.823694    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115435    4.451782   13.702429    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110920    7.067373   13.690728    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806362    5.757539   15.553860    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117308    4.449932   17.405788    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.122592    7.075455   17.385487    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839304    5.718925   19.191255    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.517287    7.108475   10.044052    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506497    7.072367   13.697609    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.477130    7.048966   17.413946    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.113063    4.455358   21.192182    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.580325    3.144229    8.059855    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.860485    5.573833    8.194901    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.552974    1.852020   21.063838    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.847874    7.040137   21.065501    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.099233    0.567428    8.043821    ( 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 15:02:06 -4311.013450  -1.76
iter:   2 15:02:56 -4310.984061  -2.16  -2.07
iter:   3 15:03:45 -4308.758007  -2.70  -2.06
iter:   4 15:04:35 -4308.462186  -3.07  -2.48
iter:   5 15:05:26 -4308.424759  -3.45  -2.74
iter:   6 15:06:17 -4308.410501c -4.15  -2.91
iter:   7 15:07:09 -4308.400419c -3.69  -3.01
iter:   8 15:08:02 -4308.400643c -4.50  -3.29
iter:   9 15:08:52 -4308.392020c -4.12  -3.33
iter:  10 15:09:38 -4308.391552c -5.23  -3.54
iter:  11 15:10:25 -4308.390746c -5.73  -3.50
iter:  12 15:11:12 -4308.389314c -5.03  -3.62
iter:  13 15:11:58 -4308.389509c -5.40  -3.85
iter:  14 15:12:49 -4308.389231c -6.29  -3.88
iter:  15 15:13:39 -4308.389026c -5.99  -3.99
iter:  16 15:14:32 -4308.388948c -6.04  -4.21c
iter:  17 15:15:24 -4308.388896c -6.37  -4.27c
iter:  18 15:16:10 -4308.388884c -7.65c -4.46c

Converged after 18 iterations.

Dipole moment: (-6.432365, -31.548964, 0.087662) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +448.825031
Potential:     -486.841520
External:        +0.000000
XC:            -4269.324234
Entropy (-ST):   -0.600221
Local:           -0.748050
--------------------------
Free energy:   -4308.688995
Extrapolated:  -4308.388884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.04747    1.95668
  0   317     -0.84515    1.71316
  0   318     -0.67460    1.04083
  0   319     -0.64856    0.91088

  1   316     -0.96631    1.90504
  1   317     -0.84795    1.71998
  1   318     -0.80409    1.59689
  1   319     -0.79003    1.54973


Fermi level: -0.66643

No gap

Forces in eV/Ang:
  0 Cu    0.10763   -0.04152    0.03162
  1 Cu    0.03624    0.01689    0.10091
  2 Cu   -0.01051    0.02436   -0.01951
  3 Cu    0.00573   -0.02495    0.05950
  4 Cu   -0.01737   -0.00291   -0.03763
  5 Cu    0.01810    0.00619    0.00720
  6 Cu    0.03265   -0.02468   -0.11905
  7 Cu   -0.10257   -0.14251    0.13007
  8 Cu    0.09953    0.13244    0.12232
  9 Cu   -0.03899   -0.03139   -0.00173
 10 Cu   -0.00343    0.00608   -0.01261
 11 Cu    0.01143    0.16423    0.14558
 12 Cu    0.00560    0.10672   -0.34954
 13 Cu   -0.02369    0.02979    0.11693
 14 Cu    0.01059    0.02557    0.00049
 15 Cu   -0.00124    0.00368   -0.06977
 16 Cu   -0.02585    0.02003   -0.13059
 17 Cu    0.00019    0.00041   -0.08141
 18 Cu   -0.11939    0.06910   -0.05616
 19 Cu    0.12784   -0.05892   -0.05000
 20 Cu   -0.02779    0.01934    0.00442
 21 Cu    0.05618   -0.04133   -0.02296
 22 Cu   -0.01905    0.00154   -0.00476
 23 Cu    0.01179    0.00658   -0.02636
 24 Cu    0.03065    0.03738   -0.01561
 25 Cu   -0.02723   -0.01415   -0.03417
 26 Cu   -0.00766   -0.01974    0.00027
 27 Cu    0.01379    0.02396   -0.02116
 28 Cu    0.13839    0.14967    0.00480
 29 Cu   -0.13976   -0.02748   -0.06767
 30 Cu    0.01393   -0.49597    0.33477
 31 Cu   -0.00912   -0.02486   -0.44431
 32 Cu   -0.01967    0.00053    0.12048
 33 Cu    0.01484    0.00416    0.11285
 34 Cu   -0.00590   -0.03322   -0.01411
 35 Cu    0.00569    0.00794    0.01717
 36 Cu    0.03092    0.00989   -0.05938
 37 Cu   -0.02252   -0.02958   -0.02586
 38 Cu   -0.02298   -0.02674   -0.03675
 39 Cu    0.01087    0.01739    0.00635
 40 Cu    0.14059    0.02808   -0.05514
 41 Cu   -0.14632   -0.13514    0.00290
 42 Cu   -0.13328   -0.01895    0.02434
 43 Cu   -0.15633    0.00824    0.03805
 44 Cu   -0.00383   -0.02177   -0.02167
 45 Cu   -0.00744    0.01755    0.07368
 46 Cu   -0.03408   -0.00175    0.01997
 47 Cu   -0.00277   -0.01352    0.03602
 48 Cu    0.01288    0.00208   -0.05310
 49 Cu    0.03738   -0.02420   -0.12665
 50 Cu   -0.00645   -0.15875    0.13169
 51 Cu    0.15776    0.01452    0.02585
 52 Cu    0.02598    0.00190    0.05232
 53 Cu   -0.04210    0.03343   -0.12008
 54 Cl    0.03663    0.02780   -0.15861
 55 Cl   -0.00315    0.02094    0.15857
 56 Cl   -0.16704   -1.03774   -0.55689
 57 Cl   -0.18590   -0.02013    0.27445
 58 Cl    0.17187   -0.01181    0.27314
 59 Cl    0.16908    1.45102    0.32851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.872160    1.837876   10.050155    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.577559    0.519087   11.873340    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.205742    0.553177   11.821892    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885898    1.831946   13.710256    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576505    0.526346   15.554818    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188447    0.523557   15.558253    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.909723    1.848829   17.400646    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.555609    0.519373   19.215264    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.207861    0.529034   19.217812    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.568747    3.140179   11.845984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575183    3.144689   15.550656    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.548262    3.193528   19.217001    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.147417    1.837600    9.975920    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791387    0.544340   11.841963    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116034    1.836540   13.694837    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808722    0.524627   15.544255    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.107223    1.830287   17.370695    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807915    0.526825   19.201606    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.472273    1.777966    9.920330    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.520380    4.511885    9.920566    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201840    3.151856   11.830703    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.801303    3.132619   11.827542    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497850    1.833167   13.705001    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502166    4.452787   13.695603    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196511    3.149887   15.547264    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801932    3.139835   15.545905    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.481117    1.843801   17.432962    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.487860    4.451712   17.418440    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.221986    3.097630   19.322149    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.813110    3.124816   19.196691    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.853411    4.376387   10.091182    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882308    7.077605    9.997717    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575055    5.769089   11.877966    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209222    5.747645   11.843255    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883215    4.445870   13.695537    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883181    7.071997   13.696972    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582417    5.764453   15.544903    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186224    5.756080   15.540191    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894095    4.449720   17.414827    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900686    7.058276   17.433606    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572210    5.775167   19.196189    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.168936    5.807204   19.319291    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.119459    4.443188   10.049434    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.082546    7.034365   10.052094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790148    5.736958   11.821427    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114362    4.453962   13.711783    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106353    7.067232   13.693325    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805916    5.755695   15.558203    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.118972    4.450185   17.397746    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126932    7.072180   17.370393    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.838481    5.705960   19.214426    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.535679    7.109873   10.046785    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.510029    7.072594   13.704311    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.472801    7.052702   17.399644    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.117747    4.458827   21.172585    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.579869    3.147080    8.079162    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.838480    5.481399    8.127407    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.528731    1.849682   21.086492    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.870255    7.038353   21.087946    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.121707    0.717306    8.094684    ( 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 15:17:24 -4310.027593  -1.81
iter:   2 15:18:07 -4309.754343  -2.61  -2.20
iter:   3 15:18:56 -4309.063116  -3.04  -2.28
iter:   4 15:19:43 -4308.782008  -2.71  -2.45
iter:   5 15:20:31 -4308.753237c -3.82  -2.91
iter:   6 15:21:26 -4308.731846c -4.29  -3.01
iter:   7 15:22:12 -4308.735918c -3.76  -3.12
iter:   8 15:23:08 -4308.733406c -4.73  -3.33
iter:   9 15:24:13 -4308.724037c -4.46  -3.39
iter:  10 15:25:09 -4308.722801c -5.21  -3.58
iter:  11 15:26:01 -4308.722003c -5.19  -3.63
iter:  12 15:26:48 -4308.721903c -5.94  -3.84
iter:  13 15:27:34 -4308.721984c -5.64  -3.93
iter:  14 15:28:22 -4308.721711c -6.00  -4.05c
iter:  15 15:29:07 -4308.721704c -6.65  -4.33c
iter:  16 15:29:55 -4308.721709c -7.19  -4.40c
iter:  17 15:30:44 -4308.721701c -7.32  -4.43c
iter:  18 15:31:34 -4308.721693c -7.05  -4.48c
iter:  19 15:32:23 -4308.721693c -8.09c -4.77c

Converged after 19 iterations.

Dipole moment: (-4.568495, -28.323867, 0.073345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +446.954789
Potential:     -485.595804
External:        +0.000000
XC:            -4269.040673
Entropy (-ST):   -0.598116
Local:           -0.740947
--------------------------
Free energy:   -4309.020751
Extrapolated:  -4308.721693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.02944    1.95409
  0   317     -0.83063    1.70715
  0   318     -0.66757    1.06608
  0   319     -0.64011    0.92896

  1   316     -0.94406    1.89542
  1   317     -0.82615    1.69576
  1   318     -0.78936    1.58833
  1   319     -0.77912    1.55385


Fermi level: -0.65434

No gap

Forces in eV/Ang:
  0 Cu    0.03659   -0.13584    0.02820
  1 Cu   -0.06902   -0.04736   -0.07315
  2 Cu    0.00925    0.02224    0.04146
  3 Cu    0.01186   -0.00326    0.03196
  4 Cu   -0.01657   -0.00640   -0.03050
  5 Cu    0.01777    0.00922   -0.00741
  6 Cu   -0.01696   -0.02177    0.05425
  7 Cu   -0.02710   -0.06691    0.05836
  8 Cu    0.02704    0.06166    0.05619
  9 Cu   -0.10425   -0.09236    0.08051
 10 Cu    0.00325    0.00441   -0.02132
 11 Cu   -0.01134    0.06101    0.07030
 12 Cu    0.03380    0.41213    0.44700
 13 Cu    0.07245   -0.03667   -0.07889
 14 Cu    0.00085    0.02157    0.00311
 15 Cu   -0.00228    0.00514   -0.04226
 16 Cu    0.03748    0.01535   -0.00692
 17 Cu   -0.00041    0.00188   -0.06569
 18 Cu   -0.08064   -0.03586    0.06281
 19 Cu    0.02289    0.06690    0.05647
 20 Cu    0.06231   -0.04565    0.09620
 21 Cu    0.02892   -0.04069   -0.00139
 22 Cu   -0.01633    0.01626   -0.00940
 23 Cu    0.01736   -0.00640   -0.01437
 24 Cu    0.01731    0.01528   -0.01689
 25 Cu   -0.02088   -0.00391   -0.02508
 26 Cu   -0.03196   -0.02577   -0.02075
 27 Cu    0.02326    0.04215   -0.01893
 28 Cu    0.05630    0.00018   -0.10663
 29 Cu   -0.01186   -0.02971   -0.06581
 30 Cu    0.00710    0.14079   -0.27463
 31 Cu   -0.00815   -0.19561   -0.23784
 32 Cu    0.03169    0.05334   -0.05248
 33 Cu   -0.04186    0.06971   -0.05991
 34 Cu   -0.00276   -0.02849   -0.00680
 35 Cu    0.00677    0.00376    0.00643
 36 Cu    0.02224    0.00406   -0.03673
 37 Cu   -0.00747   -0.01337   -0.02214
 38 Cu   -0.03087   -0.04384   -0.02992
 39 Cu    0.03288    0.02699   -0.02901
 40 Cu    0.01429    0.02952   -0.05599
 41 Cu   -0.05324    0.01626   -0.12192
 42 Cu    0.00052    0.05449    0.00853
 43 Cu   -0.01882    0.00344    0.05028
 44 Cu   -0.00990   -0.02488    0.03710
 45 Cu   -0.01511    0.00454    0.03152
 46 Cu   -0.03152    0.00129    0.00949
 47 Cu   -0.01046   -0.01273    0.00766
 48 Cu    0.00940   -0.00127    0.03800
 49 Cu   -0.02402   -0.01990   -0.00479
 50 Cu    0.01635   -0.06148    0.05531
 51 Cu    0.02022   -0.03405    0.03508
 52 Cu    0.02225   -0.00873    0.02952
 53 Cu    0.00568    0.03159    0.05140
 54 Cl    0.02407    0.01244    0.06826
 55 Cl   -0.01533    0.03200   -0.03970
 56 Cl   -0.19638   -0.50298    0.04572
 57 Cl   -0.16543   -0.01773    0.18230
 58 Cl    0.15632    0.00113    0.17603
 59 Cl    0.20060    0.33806   -0.36085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881529    1.818436   10.055193    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571354    0.514958   11.869329    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206581    0.557260   11.826368    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887664    1.830389   13.717031    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573560    0.525419   15.549098    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191551    0.524990   15.557391    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.908376    1.845426   17.402179    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.547928    0.509838   19.233495    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.215450    0.537545   19.235331    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553907    3.127141   11.855647    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575445    3.145578   15.547279    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.547503    3.203024   19.237568    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.151973    1.893487   10.014181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.798411    0.541968   11.838021    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116639    1.840379   13.695242    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808399    0.525410   15.535725    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110867    1.833236   17.364379    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807875    0.527083   19.190229    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.456827    1.776282    9.925679    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.528988    4.517956    9.925406    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.208249    3.147167   11.842799    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807609    3.125461   11.826166    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494897    1.835267   13.703496    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.504910    4.452254   13.692593    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.200101    3.153558   15.544498    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.798048    3.138796   15.541271    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.477326    1.840198   17.429776    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490748    4.457733   17.414466    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.234890    3.104811   19.309379    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805672    3.119007   19.185792    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.854860    4.369651   10.077958    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.880721    7.048092    9.932670    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.577768    5.775088   11.876696    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.205163    5.755951   11.840826    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882634    4.440772   13.694169    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884268    7.072860   13.698686    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586699    5.765355   15.537692    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184199    5.753001   15.536324    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.889815    4.443381   17.408771    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.904739    7.061907   17.429661    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.579995    5.780951   19.187105    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.156050    5.802778   19.304498    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.113506    4.449556   10.051672    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.074125    7.035224   10.059608    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.788589    5.732736   11.825238    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112085    4.455314   13.719113    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.100732    7.067367   13.695475    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804449    5.753412   15.560670    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120745    4.450123   17.398733    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125513    7.068460   17.364521    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840135    5.696672   19.232551    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.544383    7.106115   10.051810    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.514141    7.071624   13.710424    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.472273    7.057704   17.400817    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.122428    4.461611   21.173616    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.577830    3.152089    8.081340    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.806190    5.402394    8.108730    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.499384    1.846756   21.111888    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.897767    7.037695   21.112491    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.154771    0.800273    8.074330    ( 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 15:33:37 -4309.276223  -2.20
iter:   2 15:34:28 -4309.078591  -3.06  -2.45
iter:   3 15:35:19 -4308.934111  -3.62  -2.61
iter:   4 15:36:04 -4308.877013c -4.04  -2.76
iter:   5 15:36:53 -4308.870973c -3.63  -2.98
iter:   6 15:37:44 -4308.863332c -4.20  -3.30
iter:   7 15:38:35 -4308.864283c -4.91  -3.51
iter:   8 15:39:22 -4308.862738c -5.50  -3.60
iter:   9 15:40:08 -4308.861863c -5.14  -3.74
iter:  10 15:40:57 -4308.861591c -6.21  -3.89
iter:  11 15:41:53 -4308.861448c -5.92  -4.00
iter:  12 15:42:40 -4308.861400c -6.57  -4.09c
iter:  13 15:43:27 -4308.861397c -6.34  -4.27c
iter:  14 15:44:21 -4308.861395c -6.99  -4.44c
iter:  15 15:45:15 -4308.861383c -7.69c -4.55c

Converged after 15 iterations.

Dipole moment: (-1.773964, -27.256940, 0.065353) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +444.303293
Potential:     -483.585431
External:        +0.000000
XC:            -4268.528017
Entropy (-ST):   -0.597178
Local:           -0.752640
--------------------------
Free energy:   -4309.159972
Extrapolated:  -4308.861383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.05139    1.95341
  0   317     -0.85432    1.70777
  0   318     -0.69424    1.08210
  0   319     -0.66123    0.91742

  1   316     -0.96604    1.89396
  1   317     -0.84327    1.67909
  1   318     -0.81595    1.59852
  1   319     -0.80199    1.55184


Fermi level: -0.67778

No gap

Forces in eV/Ang:
  0 Cu   -0.02736   -0.06319    0.01982
  1 Cu   -0.06290   -0.08849   -0.09018
  2 Cu    0.00618   -0.01848    0.07267
  3 Cu   -0.00835   -0.01577   -0.00249
  4 Cu    0.00450   -0.00625   -0.00488
  5 Cu   -0.00248    0.00584    0.00293
  6 Cu   -0.03696   -0.02059    0.09266
  7 Cu    0.00832    0.01325    0.06217
  8 Cu   -0.00830   -0.01060    0.06085
  9 Cu    0.07104    0.04462    0.06922
 10 Cu    0.00396   -0.00216   -0.00899
 11 Cu   -0.00568   -0.00847    0.06839
 12 Cu   -0.00460   -0.01260    0.07893
 13 Cu    0.06954   -0.06966   -0.11461
 14 Cu   -0.01297   -0.01724    0.01170
 15 Cu   -0.00379    0.00215    0.00201
 16 Cu    0.04896    0.00554    0.03422
 17 Cu    0.00083    0.00130   -0.03878
 18 Cu   -0.00051   -0.00701    0.01287
 19 Cu   -0.01190    0.02465    0.03796
 20 Cu   -0.01453    0.01601    0.01397
 21 Cu   -0.05337    0.02285    0.06172
 22 Cu    0.01739   -0.00551   -0.00690
 23 Cu    0.00096    0.00841   -0.01066
 24 Cu   -0.00515   -0.00547    0.00332
 25 Cu   -0.00048   -0.00118    0.00756
 26 Cu   -0.02142   -0.02224   -0.04129
 27 Cu    0.02110    0.03524   -0.01028
 28 Cu   -0.00472    0.00918   -0.04847
 29 Cu    0.04334   -0.02139   -0.03756
 30 Cu    0.00077   -0.00288   -0.00957
 31 Cu   -0.00083    0.04091   -0.18836
 32 Cu    0.04453    0.01410   -0.08034
 33 Cu   -0.05535    0.03025   -0.08400
 34 Cu   -0.00405   -0.00067   -0.02990
 35 Cu    0.00411   -0.00300   -0.00773
 36 Cu    0.00062    0.00391   -0.00211
 37 Cu    0.00869    0.00430   -0.00224
 38 Cu   -0.02547   -0.03435   -0.01500
 39 Cu    0.01775    0.02484   -0.05578
 40 Cu   -0.03598    0.02155   -0.03185
 41 Cu    0.00387   -0.00435   -0.06185
 42 Cu    0.04902    0.13118    0.00832
 43 Cu    0.03387    0.01746    0.03463
 44 Cu   -0.00306   -0.01318    0.06567
 45 Cu   -0.00087    0.01599   -0.00778
 46 Cu    0.00428    0.00099   -0.01305
 47 Cu   -0.00586   -0.00011    0.00372
 48 Cu    0.00544   -0.00345    0.04742
 49 Cu   -0.03757   -0.00938    0.03506
 50 Cu    0.00981    0.00641    0.05401
 51 Cu   -0.03743   -0.03658    0.02473
 52 Cu   -0.01060   -0.00668   -0.00876
 53 Cu    0.03155    0.02996    0.08765
 54 Cl    0.02061    0.00742    0.00370
 55 Cl   -0.02679    0.02588    0.00945
 56 Cl   -0.22909   -0.14960   -0.10856
 57 Cl   -0.15633   -0.01300    0.06108
 58 Cl    0.15064    0.00699    0.05150
 59 Cl    0.22884    0.11348   -0.03778

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.884164    1.797167   10.061631    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.558965    0.499302   11.854938    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207850    0.557000   11.839959    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887387    1.826582   13.721373    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572363    0.523881   15.544528    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193161    0.526795   15.557470    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902225    1.839998   17.415492    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.543329    0.505569   19.256806    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.219959    0.541526   19.257885    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556584    3.126712   11.871644    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576150    3.145838   15.543787    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.546453    3.208371   19.263434    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.153780    1.922979   10.039885    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812479    0.530435   11.820105    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115105    1.840154   13.697324    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807608    0.526229   15.530182    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120119    1.836090   17.364114    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807990    0.527436   19.176636    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.446314    1.775501    9.929501    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.534067    4.524067    9.933064    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.208775    3.147633   11.851472    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803573    3.124466   11.834764    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.495722    1.835532   13.701482    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.506751    4.453424   13.688801    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201776    3.155361   15.543279    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.795388    3.137814   15.539382    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.471914    1.834517   17.421377    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495722    4.466888   17.410160    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243492    3.113009   19.295098    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.806066    3.111791   19.172873    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.855995    4.355732   10.077333    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879535    7.037470    9.855922    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585812    5.780334   11.865503    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.194633    5.765078   11.828323    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881579    4.437327   13.688460    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885600    7.072999   13.698725    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.589678    5.766628   15.532430    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184061    5.751475   15.533448    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883229    4.434151   17.402315    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.909767    7.067967   17.418672    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.580971    5.788183   19.176298    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.147171    5.797093   19.286976    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115619    4.473516   10.054658    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.072347    7.038622   10.069681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.787167    5.727961   11.837317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110587    4.458899   13.723170    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.097754    7.067577   13.694934    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.802681    5.751908   15.563219    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.122795    4.449581   17.405428    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119473    7.064507   17.364702    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.842423    5.691216   19.254591    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.545784    7.098548   10.058752    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.515168    7.070094   13.713275    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.476382    7.065627   17.413135    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.128880    4.464782   21.171659    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.572439    3.159266    8.086990    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.749485    5.325153    8.071247    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.455420    1.842811   21.137685    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.939575    7.038164   21.136289    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.211925    0.883237    8.066354    ( 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 15:46:38 -4309.096477  -2.36
iter:   2 15:47:25 -4309.080613  -3.23  -2.64
iter:   3 15:48:29 -4308.958227c -3.95  -2.70
iter:   4 15:49:31 -4308.947867c -4.59  -3.00
iter:   5 15:50:24 -4308.946910c -4.18  -3.16
iter:   6 15:51:15 -4308.944388c -4.76  -3.41
iter:   7 15:52:00 -4308.945181c -5.06  -3.59
iter:   8 15:52:44 -4308.944870c -5.78  -3.72
iter:   9 15:53:29 -4308.944059c -5.66  -3.80
iter:  10 15:54:13 -4308.943997c -6.04  -3.99
iter:  11 15:54:57 -4308.943901c -5.98  -4.04c
iter:  12 15:55:43 -4308.943901c -7.07  -4.35c
iter:  13 15:56:29 -4308.943895c -6.43  -4.41c
iter:  14 15:57:14 -4308.943893c -7.54c -4.61c

Converged after 14 iterations.

Dipole moment: (3.844456, -26.561210, 0.065461) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +442.271406
Potential:     -482.059094
External:        +0.000000
XC:            -4268.105602
Entropy (-ST):   -0.596566
Local:           -0.752320
--------------------------
Free energy:   -4309.242176
Extrapolated:  -4308.943893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.06546    1.95277
  0   317     -0.87117    1.71115
  0   318     -0.71014    1.08417
  0   319     -0.67271    0.89758

  1   316     -0.97912    1.89152
  1   317     -0.85630    1.67242
  1   318     -0.83428    1.60756
  1   319     -0.81394    1.53943


Fermi level: -0.69327

No gap

Forces in eV/Ang:
  0 Cu   -0.05595   -0.00817    0.01138
  1 Cu   -0.02125   -0.03491   -0.04072
  2 Cu    0.00069   -0.02722    0.03534
  3 Cu   -0.01935   -0.02284   -0.02923
  4 Cu    0.02539    0.00149    0.01840
  5 Cu   -0.02559   -0.00426    0.00276
  6 Cu   -0.02293   -0.01131    0.07327
  7 Cu    0.01775    0.03445    0.04122
  8 Cu   -0.01869   -0.02933    0.04267
  9 Cu    0.07285    0.05676    0.03039
 10 Cu   -0.00242   -0.01146   -0.00214
 11 Cu    0.00728   -0.02863    0.04908
 12 Cu   -0.02884   -0.10812   -0.02426
 13 Cu    0.01704   -0.02791   -0.06925
 14 Cu   -0.00745   -0.03937   -0.01661
 15 Cu   -0.00259   -0.00114    0.03830
 16 Cu    0.03510   -0.00522    0.03037
 17 Cu    0.00265   -0.00075   -0.02291
 18 Cu    0.03967    0.01177    0.00104
 19 Cu   -0.02784   -0.01003    0.02049
 20 Cu   -0.03471    0.01695   -0.02936
 21 Cu   -0.02828    0.03463    0.04203
 22 Cu    0.02877   -0.02100   -0.00029
 23 Cu   -0.03596    0.01232    0.01489
 24 Cu   -0.02370   -0.02007    0.00858
 25 Cu    0.02191    0.00427    0.02549
 26 Cu   -0.00905   -0.00372   -0.01873
 27 Cu    0.01468    0.01031    0.00147
 28 Cu   -0.03340    0.00289   -0.00563
 29 Cu    0.04498   -0.00515   -0.01493
 30 Cu    0.01788    0.02389   -0.03276
 31 Cu    0.00304    0.06307   -0.13986
 32 Cu    0.03822    0.00380   -0.05821
 33 Cu   -0.03659   -0.02036   -0.07016
 34 Cu    0.01131    0.03618   -0.00534
 35 Cu   -0.00687   -0.01268   -0.01079
 36 Cu   -0.02022   -0.00168    0.02623
 37 Cu    0.01831    0.01266    0.01854
 38 Cu   -0.01515   -0.01033    0.00564
 39 Cu    0.00468    0.00877   -0.02896
 40 Cu   -0.03652    0.00579   -0.01487
 41 Cu    0.03067   -0.00798   -0.01447
 42 Cu    0.05472    0.08423    0.00644
 43 Cu    0.02662    0.03988    0.00684
 44 Cu    0.00145    0.01623    0.03674
 45 Cu    0.01741    0.01046   -0.02345
 46 Cu    0.04511    0.00188   -0.02115
 47 Cu    0.00469    0.01593   -0.00261
 48 Cu    0.00173   -0.00468    0.02453
 49 Cu   -0.03040    0.00416    0.03255
 50 Cu   -0.00371    0.02853    0.03877
 51 Cu   -0.03007   -0.04049    0.00494
 52 Cu   -0.03776   -0.00451   -0.02877
 53 Cu    0.02520    0.01862    0.06893
 54 Cl    0.01471    0.00396   -0.04486
 55 Cl   -0.02273    0.01152    0.03514
 56 Cl   -0.25290    0.04850   -0.02188
 57 Cl   -0.13728   -0.00720   -0.00848
 58 Cl    0.13588    0.01125   -0.02053
 59 Cl    0.24767   -0.09626    0.01484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.879169    1.779975   10.068197    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.547744    0.484804   11.840488    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208724    0.553559   11.853432    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884514    1.820348   13.720674    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575209    0.523140   15.543715    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190526    0.527352   15.557794    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.895395    1.834328   17.434036    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.541364    0.504709   19.279524    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.221668    0.542748   19.280276    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.565399    3.131989   11.887199    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576116    3.144275   15.540755    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.547009    3.210856   19.289431    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.151088    1.936059   10.058510    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.824080    0.519638   11.799236    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113371    1.834611   13.695519    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806695    0.526672   15.531302    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.131335    1.837465   17.366555    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808486    0.527548   19.162504    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.442992    1.776998    9.932873    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.534835    4.526692    9.941359    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.205009    3.149295   11.854226    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799130    3.127562   11.845343    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500032    1.832714   13.700057    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502292    4.455931   13.688606    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199708    3.154023   15.543247    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.796628    3.137699   15.541291    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.466557    1.829982   17.413521    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501611    4.474863   17.407280    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.246385    3.119994   19.283582    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.810943    3.105902   19.160658    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.860126    4.349911   10.067087    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879019    7.034907    9.778386    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.596867    5.785429   11.850596    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.182265    5.768471   11.810339    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882841    4.440261   13.684470    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885386    7.071177   13.697474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.589002    5.767250   15.532025    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186430    5.751881   15.533995    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.876061    4.426020   17.398462    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.914297    7.073547   17.407677    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.578278    5.794191   19.165665    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.143659    5.791288   19.271836    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123530    4.500596   10.057904    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.072555    7.047313   10.078044    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786300    5.727211   11.850139    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112169    4.462810   13.723585    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102288    7.068019   13.691807    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.802225    5.753212   15.564874    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124627    4.448520   17.413062    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.111258    7.062197   17.367878    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.843333    5.688751   19.276246    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.544901    7.087077   10.064548    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.510510    7.068321   13.711756    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482059    7.074226   17.430357    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.135947    4.467896   21.162816    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.565441    3.166137    8.096923    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.669549    5.262138    8.042300    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.401990    1.838739   21.159336    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.991168    7.040116   21.154693    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.291381    0.942139    8.057792    ( 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 15:58:26 -4309.048643  -2.37
iter:   2 15:59:09 -4309.014585  -3.61  -2.82
iter:   3 15:59:54 -4309.009333c -4.31  -2.99
iter:   4 16:00:43 -4309.007756c -4.55  -3.05
iter:   5 16:01:31 -4309.003402c -4.21  -3.13
iter:   6 16:02:20 -4309.000409c -4.65  -3.38
iter:   7 16:03:11 -4309.000633c -5.51  -3.57
iter:   8 16:04:01 -4308.999970c -5.39  -3.65
iter:   9 16:04:50 -4308.999896c -6.07  -3.93
iter:  10 16:05:40 -4308.999885c -6.10  -4.12c
iter:  11 16:06:28 -4308.999864c -6.44  -4.16c
iter:  12 16:07:16 -4308.999856c -7.07  -4.32c
iter:  13 16:08:08 -4308.999817c -6.76  -4.45c
iter:  14 16:08:58 -4308.999803c -6.97  -4.57c
iter:  15 16:09:44 -4308.999802c -7.78c -4.71c

Converged after 15 iterations.

Dipole moment: (11.455091, -26.224872, 0.058903) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +441.175097
Potential:     -481.268987
External:        +0.000000
XC:            -4267.853857
Entropy (-ST):   -0.596599
Local:           -0.753755
--------------------------
Free energy:   -4309.298102
Extrapolated:  -4308.999802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.06414    1.95241
  0   317     -0.87111    1.71238
  0   318     -0.70873    1.07990
  0   319     -0.66610    0.86770

  1   316     -0.97794    1.89087
  1   317     -0.85555    1.67189
  1   318     -0.83759    1.61962
  1   319     -0.80751    1.51826


Fermi level: -0.69272

No gap

Forces in eV/Ang:
  0 Cu   -0.04262    0.03260    0.00200
  1 Cu    0.01229    0.00711    0.00719
  2 Cu   -0.00759   -0.00855   -0.02105
  3 Cu   -0.00757   -0.00617   -0.03534
  4 Cu    0.02364    0.00196    0.02387
  5 Cu   -0.02629   -0.01621   -0.00839
  6 Cu    0.00439    0.00433    0.03873
  7 Cu    0.01686    0.02030    0.01335
  8 Cu   -0.01671   -0.01477    0.01278
  9 Cu    0.02723    0.03943   -0.04036
 10 Cu   -0.00278   -0.01182   -0.00538
 11 Cu    0.01541   -0.01990    0.01829
 12 Cu   -0.04779   -0.10408   -0.07890
 13 Cu   -0.02718    0.02263   -0.00641
 14 Cu   -0.00100   -0.03636   -0.02946
 15 Cu    0.00085   -0.00557    0.04444
 16 Cu    0.01384   -0.00773    0.02199
 17 Cu    0.00199   -0.00169   -0.00068
 18 Cu    0.03819    0.01341    0.02397
 19 Cu   -0.00957   -0.02794    0.02888
 20 Cu   -0.03103    0.00229   -0.04572
 21 Cu    0.01331    0.02764    0.00272
 22 Cu    0.01343   -0.01158    0.00795
 23 Cu   -0.03387    0.00183    0.02866
 24 Cu   -0.02462   -0.02185    0.00946
 25 Cu    0.02351    0.01226    0.01501
 26 Cu   -0.00206    0.01609    0.01553
 27 Cu    0.00359   -0.01059    0.01175
 28 Cu   -0.03001   -0.02693    0.00639
 29 Cu    0.01649    0.01188    0.01178
 30 Cu    0.03551    0.00428   -0.00338
 31 Cu    0.00467    0.05718   -0.04994
 32 Cu    0.02064    0.00180   -0.02127
 33 Cu   -0.00276   -0.04578   -0.03071
 34 Cu    0.01424    0.04697    0.02996
 35 Cu   -0.00835   -0.01285   -0.00080
 36 Cu   -0.02251   -0.00800    0.03873
 37 Cu    0.01286    0.01292    0.03680
 38 Cu    0.00218    0.00841    0.02204
 39 Cu   -0.00196   -0.01428    0.01657
 40 Cu   -0.01351   -0.01055    0.00716
 41 Cu    0.03218    0.01944    0.00044
 42 Cu    0.02635   -0.00826    0.00331
 43 Cu    0.00294    0.05259   -0.01610
 44 Cu    0.00600    0.02421   -0.00127
 45 Cu    0.01391    0.00104   -0.01979
 46 Cu    0.04319   -0.00045   -0.00861
 47 Cu    0.00987    0.02297   -0.01604
 48 Cu   -0.00316   -0.00092   -0.00039
 49 Cu   -0.02052    0.01142    0.02027
 50 Cu   -0.01461    0.02092    0.00985
 51 Cu   -0.00845   -0.02525   -0.00679
 52 Cu   -0.03082   -0.01074   -0.03098
 53 Cu    0.00892   -0.00370    0.03568
 54 Cl    0.00845    0.00011   -0.03185
 55 Cl   -0.01382   -0.00625    0.01364
 56 Cl   -0.26680    0.16554   -0.01522
 57 Cl   -0.11520   -0.00179   -0.03481
 58 Cl    0.11779    0.01205   -0.04520
 59 Cl    0.24573   -0.18780    0.03294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.870137    1.769036   10.074179    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.539262    0.472983   11.828806    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208287    0.550329   11.861222    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881689    1.814820   13.715626    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580405    0.522586   15.545919    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185113    0.525419   15.556513    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890800    1.830114   17.455218    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.541585    0.503994   19.299421    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.221291    0.544454   19.299702    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574310    3.140445   11.894086    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575837    3.141452   15.537001    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.549525    3.212825   19.312767    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.142161    1.938498   10.068555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.830710    0.513835   11.780621    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111845    1.825436   13.689964    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806098    0.526233   15.537725    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.142812    1.837772   17.371476    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809130    0.527431   19.150026    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.444037    1.779555    9.940781    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.535177    4.525656    9.953739    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.198558    3.150048   11.851368    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798279    3.133367   11.853925    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504768    1.829430   13.700050    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494615    4.457856   13.692343    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194915    3.150107   15.544322    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800467    3.139443   15.544131    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.461216    1.828298   17.409650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507308    4.480463   17.406602    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.245819    3.121070   19.273066    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.816381    3.102759   19.151626    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.869013    4.346634   10.054726    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879188    7.039417    9.709216    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.609217    5.790882   11.835047    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.171482    5.765871   11.790969    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885704    4.448822   13.685894    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884251    7.068002   13.696689    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585727    5.766596   15.536699    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189879    5.753817   15.539661    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.870157    4.419905   17.398345    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.918391    7.076245   17.401472    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574948    5.797643   19.157366    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.144240    5.790409   19.257244    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.133100    4.520902   10.061128    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.072183    7.062194   10.083297    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786418    5.729500   11.860581    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114896    4.466135   13.721790    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111188    7.068237   13.688540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803107    5.757411   15.563777    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.125736    4.447615   17.419952    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.101272    7.061677   17.373046    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.842137    5.686929   19.294503    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.543845    7.073964   10.069009    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503068    7.064938   13.706611    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487676    7.080951   17.449968    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.143300    4.470621   21.152989    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.557557    3.171101    8.105644    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.561638    5.219192    8.014553    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.338923    1.834855   21.177650    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.053017    7.043530   21.168801    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.395467    0.975949    8.048260    ( 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 16:11:02 -4309.220843  -2.34
iter:   2 16:11:48 -4309.092402  -3.33  -2.60
iter:   3 16:12:33 -4309.077305c -4.01  -2.85
iter:   4 16:13:25 -4309.056183c -4.66  -2.92
iter:   5 16:14:11 -4309.052707c -4.08  -3.07
iter:   6 16:14:56 -4309.050100c -4.86  -3.36
iter:   7 16:15:48 -4309.050434c -5.01  -3.47
iter:   8 16:16:31 -4309.050072c -5.88  -3.63
iter:   9 16:17:18 -4309.049339c -5.23  -3.80
iter:  10 16:18:04 -4309.049290c -6.19  -4.02c
iter:  11 16:18:50 -4309.049220c -6.39  -4.10c
iter:  12 16:19:37 -4309.049212c -6.69  -4.18c
iter:  13 16:20:24 -4309.049198c -6.57  -4.27c
iter:  14 16:21:10 -4309.049196c -7.70c -4.62c

Converged after 14 iterations.

Dipole moment: (19.494734, -26.054466, 0.056484) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +440.034856
Potential:     -480.434979
External:        +0.000000
XC:            -4267.590262
Entropy (-ST):   -0.597447
Local:           -0.760088
--------------------------
Free energy:   -4309.347920
Extrapolated:  -4309.049196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.06143    1.95206
  0   317     -0.86774    1.70887
  0   318     -0.70507    1.07147
  0   319     -0.66076    0.85114

  1   316     -0.97667    1.89158
  1   317     -0.85369    1.67215
  1   318     -0.84058    1.63463
  1   319     -0.79801    1.49015


Fermi level: -0.69075

No gap

Forces in eV/Ang:
  0 Cu   -0.01936    0.04460   -0.03195
  1 Cu    0.02949    0.03275    0.04036
  2 Cu   -0.01735    0.01236   -0.04850
  3 Cu    0.00301    0.01974   -0.02744
  4 Cu    0.00728    0.00664    0.01724
  5 Cu   -0.01134   -0.01111   -0.01397
  6 Cu    0.02088    0.01294   -0.01946
  7 Cu    0.00876    0.01908   -0.00230
  8 Cu   -0.00727   -0.00972   -0.00489
  9 Cu   -0.02417    0.00672   -0.07733
 10 Cu   -0.00214   -0.01445   -0.00464
 11 Cu    0.01243   -0.01609   -0.00579
 12 Cu   -0.04864   -0.07829   -0.13396
 13 Cu   -0.04884    0.05440    0.06131
 14 Cu    0.00849   -0.01090   -0.01737
 15 Cu    0.00596    0.00070    0.03230
 16 Cu   -0.01076   -0.00363    0.00233
 17 Cu    0.00038    0.00059    0.02498
 18 Cu    0.01522    0.02617    0.01953
 19 Cu    0.01789   -0.04436    0.00996
 20 Cu   -0.00762   -0.01167   -0.02068
 21 Cu    0.03647    0.01089   -0.02395
 22 Cu   -0.00901    0.00856    0.01343
 23 Cu   -0.01041   -0.01943    0.01990
 24 Cu   -0.01158   -0.01729    0.01153
 25 Cu    0.01333    0.00485   -0.00269
 26 Cu    0.01326    0.02260    0.02245
 27 Cu   -0.00441   -0.02658    0.00619
 28 Cu   -0.01380   -0.02287    0.03366
 29 Cu   -0.01171    0.01767    0.03722
 30 Cu    0.03837    0.02699   -0.05912
 31 Cu    0.00113    0.02124    0.03432
 32 Cu   -0.00613    0.00486    0.01119
 33 Cu    0.02928   -0.04182    0.02349
 34 Cu    0.00348    0.02070    0.04046
 35 Cu   -0.00266   -0.00190    0.01511
 36 Cu   -0.01064   -0.00949    0.03920
 37 Cu    0.00026    0.00677    0.04237
 38 Cu    0.01401    0.01234    0.02169
 39 Cu   -0.01374   -0.02088    0.04306
 40 Cu    0.00870   -0.01917    0.03030
 41 Cu    0.01921    0.01466    0.03438
 42 Cu   -0.00011   -0.06847   -0.03031
 43 Cu   -0.01039    0.02212   -0.04746
 44 Cu    0.01920    0.01727   -0.03444
 45 Cu    0.00814   -0.01389   -0.01054
 46 Cu    0.01776    0.00514    0.00325
 47 Cu    0.00667    0.01478   -0.01865
 48 Cu   -0.00515   -0.00142   -0.02357
 49 Cu   -0.00195    0.01640    0.00147
 50 Cu   -0.01478    0.01705   -0.00738
 51 Cu    0.00369    0.00456   -0.03043
 52 Cu   -0.00964   -0.00822   -0.01870
 53 Cu   -0.00595   -0.01541   -0.01709
 54 Cl    0.00377   -0.00391   -0.02117
 55 Cl   -0.00301   -0.02282    0.00080
 56 Cl   -0.26250    0.19735    0.07046
 57 Cl   -0.09418    0.00406   -0.05519
 58 Cl    0.10079    0.00831   -0.05923
 59 Cl    0.23060   -0.19462    0.07405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.855010    1.750714   10.084197    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.525055    0.453186   11.809240    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207555    0.544918   11.874268    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876958    1.805562   13.707170    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.589109    0.521659   15.549611    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176048    0.522181   15.554368    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883104    1.823055   17.490696    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.541954    0.502796   19.332745    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.220659    0.547312   19.332236    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.589235    3.154609   11.905622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575369    3.136725   15.530715    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.553739    3.216121   19.351853    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.127210    1.942585   10.085379    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.841814    0.504115   11.749444    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109287    1.810070   13.680661    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805099    0.525498   15.548482    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.162036    1.838286   17.379718    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810209    0.527234   19.129128    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.445788    1.783837    9.954024    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.535749    4.523920    9.974475    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187754    3.151310   11.846581    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796854    3.143090   11.868299    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.512700    1.823931   13.700039    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.481758    4.461080   13.698602    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.186886    3.143547   15.546123    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806897    3.142364   15.548886    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.452270    1.825478   17.403165    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.516851    4.489843   17.405467    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244870    3.122873   19.255455    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.825489    3.097494   19.136499    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.883899    4.341146   10.034022    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879471    7.046971    9.593364    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.629902    5.800015   11.809005    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.153422    5.761518   11.758527    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890499    4.463161   13.688279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882351    7.062683   13.695374    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580242    5.765500   15.544529    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.195655    5.757061   15.549151    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.860268    4.409662   17.398150    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.925248    7.080763   17.391080    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569370    5.803425   19.143468    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.145212    5.788936   19.232803    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.149129    4.554913   10.066527    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.071559    7.087117   10.092094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786618    5.733333   11.878070    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119463    4.471703   13.718783    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.126094    7.068604   13.683068    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804585    5.764443   15.561940    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.127592    4.446098   17.431490    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.084547    7.060806   17.381701    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840134    5.683877   19.325082    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.542077    7.052003   10.076481    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490603    7.059272   13.697994    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497085    7.092215   17.482813    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.155615    4.475187   21.136528    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.544353    3.179414    8.120252    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.380899    5.147264    7.968080    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.233295    1.828350   21.208322    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.156607    7.049247   21.192428    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.569800    1.032577    8.032294    ( 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 16:22:31 -4309.542895  -1.89
iter:   2 16:23:21 -4309.344761  -2.81  -2.39
iter:   3 16:24:05 -4309.108329  -3.47  -2.49
iter:   4 16:24:51 -4309.066652c -4.30  -2.72
iter:   5 16:25:40 -4309.058319c -3.63  -2.85
iter:   6 16:26:29 -4309.050164c -4.27  -3.12
iter:   7 16:27:31 -4309.050340c -4.69  -3.24
iter:   8 16:28:32 -4309.049530c -5.36  -3.39
iter:   9 16:29:25 -4309.047106c -4.89  -3.55
iter:  10 16:30:15 -4309.047028c -5.53  -3.79
iter:  11 16:31:00 -4309.046870c -5.61  -3.87
iter:  12 16:31:45 -4309.046917c -6.18  -4.06c
iter:  13 16:32:31 -4309.046777c -6.03  -4.17c
iter:  14 16:33:17 -4309.046774c -7.03  -4.32c
iter:  15 16:34:01 -4309.046773c -7.19  -4.39c
iter:  16 16:34:44 -4309.046773c -7.59c -4.57c

Converged after 16 iterations.

Dipole moment: (24.146087, -25.791086, 0.050414) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.744974
Potential:     -479.532905
External:        +0.000000
XC:            -4267.189707
Entropy (-ST):   -0.598775
Local:           -0.769747
--------------------------
Free energy:   -4309.346161
Extrapolated:  -4309.046773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.05824    1.95117
  0   317     -0.86444    1.70383
  0   318     -0.70128    1.05900
  0   319     -0.65905    0.84906

  1   316     -0.97964    1.89586
  1   317     -0.85896    1.68974
  1   318     -0.84022    1.63738
  1   319     -0.78555    1.44657


Fermi level: -0.68947

No gap

Forces in eV/Ang:
  0 Cu    0.01286    0.06376   -0.09859
  1 Cu    0.05945    0.07107    0.09983
  2 Cu   -0.03484    0.04406   -0.09502
  3 Cu    0.01803    0.05872   -0.01487
  4 Cu   -0.02032    0.01217    0.00815
  5 Cu    0.01593   -0.00586   -0.02071
  6 Cu    0.04857    0.02405   -0.10175
  7 Cu   -0.00410    0.02200   -0.00993
  8 Cu    0.00725   -0.01000   -0.01681
  9 Cu   -0.11094   -0.04195   -0.14167
 10 Cu   -0.00133   -0.01650   -0.00290
 11 Cu    0.00622   -0.01468   -0.02864
 12 Cu   -0.02396   -0.05730   -0.27004
 13 Cu   -0.08354    0.10658    0.18389
 14 Cu    0.02630    0.02819   -0.00204
 15 Cu    0.01352    0.00806    0.01479
 16 Cu   -0.05018    0.00083   -0.02488
 17 Cu   -0.00170    0.00149    0.07537
 18 Cu   -0.01513    0.05114    0.00848
 19 Cu    0.06235   -0.07902   -0.02715
 20 Cu    0.03371   -0.03588    0.01780
 21 Cu    0.07101   -0.01541   -0.06619
 22 Cu   -0.04672    0.04041    0.02283
 23 Cu    0.03121   -0.05270    0.00592
 24 Cu    0.00989   -0.00705    0.01569
 25 Cu   -0.00462   -0.00607   -0.02754
 26 Cu    0.03649    0.03201    0.03562
 27 Cu   -0.01680   -0.04978    0.00622
 28 Cu    0.01214   -0.01416    0.08435
 29 Cu   -0.05997    0.03074    0.09014
 30 Cu    0.00999    0.08736   -0.21334
 31 Cu   -0.00750   -0.02183    0.14438
 32 Cu   -0.05640    0.00926    0.07254
 33 Cu    0.08884   -0.03904    0.12277
 34 Cu   -0.01571   -0.01903    0.05616
 35 Cu    0.00832    0.01623    0.03749
 36 Cu    0.00902   -0.01029    0.04354
 37 Cu   -0.02006   -0.00271    0.05251
 38 Cu    0.03520    0.02176    0.02884
 39 Cu   -0.03295   -0.03403    0.08898
 40 Cu    0.04797   -0.03471    0.07797
 41 Cu   -0.00313    0.00826    0.09546
 42 Cu   -0.04292   -0.16409   -0.10446
 43 Cu   -0.03138   -0.03433   -0.10657
 44 Cu    0.04135    0.00559   -0.09218
 45 Cu   -0.00030   -0.03706    0.00546
 46 Cu   -0.02011    0.01235    0.02261
 47 Cu    0.00058    0.00188   -0.02223
 48 Cu   -0.00940    0.00077   -0.06041
 49 Cu    0.02835    0.02358   -0.02395
 50 Cu   -0.01438    0.01684   -0.02254
 51 Cu    0.02209    0.05973   -0.07129
 52 Cu    0.01866   -0.00200    0.00278
 53 Cu   -0.03116   -0.03366   -0.09457
 54 Cl   -0.00233   -0.00632   -0.00525
 55 Cl    0.00888   -0.04401   -0.02298
 56 Cl   -0.22092    0.22327    0.29825
 57 Cl   -0.06531    0.01262   -0.12332
 58 Cl    0.07666   -0.00130   -0.11663
 59 Cl    0.18773   -0.20410    0.22036

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.855597    1.762723   10.074531    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.532578    0.462261   11.819691    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.205043    0.547919   11.864194    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878597    1.811637   13.705461    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.587199    0.522887   15.551220    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.177641    0.521773   15.553323    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888165    1.826724   17.478424    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.543815    0.506002   19.320804    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.219088    0.544942   19.320159    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.581864    3.152081   11.891465    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575280    3.136021   15.532248    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.553698    3.212949   19.337134    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.126610    1.926555   10.059419    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.832722    0.513703   11.767424    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111392    1.813347   13.681545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806289    0.525931   15.550301    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.154836    1.837432   17.378726    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809938    0.527291   19.140453    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.448510    1.786660    9.952213    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.537422    4.517622    9.968911    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.190738    3.149152   11.845887    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.800918    3.142231   11.861475    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508893    1.827152   13.702082    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485039    4.456931   13.699134    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187750    3.142961   15.547584    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806700    3.141899   15.547386    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.456915    1.829125   17.407854    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513604    4.483391   17.407320    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.242316    3.118635   19.266559    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.822085    3.102207   19.147879    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.882239    4.353809   10.020713    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879359    7.050965    9.641801    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.622385    5.798252   11.817807    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.163264    5.757512   11.771976    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888965    4.461220   13.692640    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882884    7.064318   13.697748    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580480    5.764627   15.548419    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193970    5.757255   15.552527    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.865259    4.414368   17.402045    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.921092    7.076720   17.400272    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.571287    5.798378   19.153297    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.148483    5.791995   19.246171    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.145634    4.536018   10.057847    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.071751    7.080973   10.081443    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789860    5.734391   11.867900    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119318    4.467777   13.717602    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124018    7.069354   13.684967    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804821    5.764220   15.559800    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.126154    4.446407   17.425766    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.089197    7.063638   17.380565    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839027    5.687097   19.312678    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.541520    7.060215   10.069190    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492686    7.060108   13.697798    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493551    7.086801   17.471520    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.152303    4.473262   21.139706    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.547504    3.173733    8.114687    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.400465    5.190975    8.004184    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.252317    1.830956   21.190104    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.139213    7.048603   21.175920    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.548543    0.987025    8.048787    ( 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 16:35:55 -4309.287838  -2.59
iter:   2 16:36:44 -4309.163383  -3.52  -2.65
iter:   3 16:37:34 -4309.176545c -3.84  -2.88
iter:   4 16:38:23 -4309.121014c -4.31  -2.87
iter:   5 16:39:15 -4309.116584c -4.20  -3.19
iter:   6 16:40:10 -4309.114626c -4.59  -3.40
iter:   7 16:40:58 -4309.114435c -5.56  -3.59
iter:   8 16:41:50 -4309.113664c -5.64  -3.70
iter:   9 16:42:40 -4309.113545c -5.58  -3.84
iter:  10 16:43:33 -4309.113518c -6.14  -3.96
iter:  11 16:44:26 -4309.113425c -6.47  -4.06c
iter:  12 16:45:21 -4309.113384c -6.24  -4.24c
iter:  13 16:46:16 -4309.113385c -6.55  -4.35c
iter:  14 16:47:11 -4309.113357c -7.12  -4.51c
iter:  15 16:48:02 -4309.113349c -7.04  -4.66c
iter:  16 16:48:54 -4309.113354c -7.50c -4.76c

Converged after 16 iterations.

Dipole moment: (24.242068, -25.885946, 0.032508) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +439.632114
Potential:     -480.208364
External:        +0.000000
XC:            -4267.470426
Entropy (-ST):   -0.599368
Local:           -0.766994
--------------------------
Free energy:   -4309.413038
Extrapolated:  -4309.113354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.03222    1.95134
  0   317     -0.83626    1.69927
  0   318     -0.67541    1.06155
  0   319     -0.63268    0.84913

  1   316     -0.95215    1.89477
  1   317     -0.83068    1.68474
  1   318     -0.81092    1.62866
  1   319     -0.75914    1.44649


Fermi level: -0.66308

No gap

Forces in eV/Ang:
  0 Cu    0.01959    0.05327   -0.05841
  1 Cu    0.02961    0.05094    0.05302
  2 Cu   -0.02283    0.02564   -0.06920
  3 Cu    0.00978    0.03808   -0.00715
  4 Cu   -0.01566    0.00416   -0.00172
  5 Cu    0.01463    0.00032   -0.01774
  6 Cu    0.03253    0.01377   -0.07749
  7 Cu    0.00167   -0.00803   -0.03414
  8 Cu    0.00171    0.01210   -0.03712
  9 Cu   -0.06648   -0.02965   -0.12143
 10 Cu    0.00162   -0.00786    0.00484
 11 Cu    0.00676    0.00597   -0.04462
 12 Cu   -0.05793    0.02193   -0.05855
 13 Cu   -0.05534    0.07030    0.10846
 14 Cu    0.01708    0.02798    0.00587
 15 Cu    0.00845    0.00437   -0.00184
 16 Cu   -0.04142    0.00450   -0.01334
 17 Cu   -0.00261    0.00190    0.05329
 18 Cu   -0.02422    0.01697    0.02373
 19 Cu    0.05078   -0.02770    0.00028
 20 Cu   -0.00763    0.00084   -0.01236
 21 Cu    0.06935   -0.02719   -0.07035
 22 Cu   -0.03209    0.02470    0.01411
 23 Cu    0.03011   -0.02536   -0.00213
 24 Cu    0.01057    0.00274    0.01172
 25 Cu   -0.00599   -0.00507   -0.02326
 26 Cu    0.03105    0.01919    0.03098
 27 Cu   -0.01196   -0.03058    0.00747
 28 Cu    0.01384   -0.01453    0.04499
 29 Cu   -0.04077    0.02105    0.05570
 30 Cu    0.07505   -0.02316    0.05371
 31 Cu   -0.00847   -0.03123    0.17989
 32 Cu   -0.03084    0.00450    0.03790
 33 Cu    0.05509   -0.02226    0.07422
 34 Cu   -0.01711   -0.02222    0.02377
 35 Cu    0.00664    0.00805    0.03325
 36 Cu    0.00907   -0.00459    0.01860
 37 Cu   -0.01355   -0.00602    0.02345
 38 Cu    0.02221    0.01096    0.02433
 39 Cu   -0.02234   -0.01848    0.06861
 40 Cu    0.02990   -0.02467    0.04753
 41 Cu   -0.00410    0.01391    0.05294
 42 Cu   -0.03614   -0.11561   -0.06087
 43 Cu   -0.01879   -0.01896   -0.05746
 44 Cu    0.03132   -0.00000   -0.06989
 45 Cu    0.00033   -0.01604    0.00314
 46 Cu   -0.02692    0.00727    0.01668
 47 Cu   -0.00294   -0.00482   -0.01376
 48 Cu   -0.00507    0.00115   -0.03140
 49 Cu    0.02705    0.01122   -0.01587
 50 Cu   -0.01248   -0.00231   -0.03842
 51 Cu    0.01420    0.02463   -0.04002
 52 Cu    0.02423   -0.00245    0.00830
 53 Cu   -0.02713   -0.02441   -0.07016
 54 Cl   -0.00031   -0.00678    0.04115
 55 Cl    0.01106   -0.03674   -0.06088
 56 Cl   -0.27124    0.23679    0.00100
 57 Cl   -0.07457    0.00821   -0.03207
 58 Cl    0.08402    0.00110   -0.03266
 59 Cl    0.21543   -0.19089   -0.00326

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.856216    1.775387   10.064337    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.540511    0.471830   11.830712    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.202394    0.551084   11.853571    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880326    1.818043   13.703658    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585186    0.524182   15.552916    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.179321    0.521342   15.552220    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893502    1.830593   17.465483    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.545777    0.509383   19.308212    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.217431    0.542443   19.307423    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574091    3.149415   11.876537    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575185    3.135279   15.533865    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.553654    3.209604   19.321613    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.125978    1.909652   10.032044    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.823135    0.523814   11.786384    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113611    1.816803   13.682477    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807545    0.526389   15.552220    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.147243    1.836531   17.377680    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809651    0.527351   19.152396    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.451379    1.789637    9.950303    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.539186    4.510981    9.963044    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193885    3.146875   11.845154    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.805204    3.141325   11.854280    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504879    1.830549   13.704237    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.488500    4.452556   13.699695    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188661    3.142343   15.549125    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806493    3.141408   15.545804    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.461814    1.832970   17.412799    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.510180    4.476587   17.409274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.239622    3.114166   19.278269    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.818495    3.107176   19.159879    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.880488    4.367162   10.006678    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879240    7.055176    9.692879    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.614459    5.796392   11.827090    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.173641    5.753288   11.786158    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887348    4.459173   13.697239    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883446    7.066041   13.700252    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580732    5.763706   15.552522    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192193    5.757460   15.556087    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.870522    4.419329   17.406151    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.916710    7.072457   17.409965    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.573308    5.793056   19.163663    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151932    5.795221   19.260267    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.141949    4.516094   10.048693    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.071953    7.074493   10.070212    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793279    5.735508   11.857175    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119166    4.463636   13.716356    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121829    7.070145   13.686970    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805070    5.763985   15.557545    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124638    4.446734   17.419730    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.094099    7.066624   17.379367    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837860    5.690493   19.299598    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.540933    7.068876   10.061502    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494884    7.060989   13.697591    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.489824    7.081093   17.459611    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.148810    4.471232   21.143058    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.550826    3.167743    8.108819    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.421097    5.237069    8.042257    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.272376    1.833704   21.170893    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.120871    7.047924   21.158512    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.526128    0.938990    8.066180    ( 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 16:50:12 -4309.304617  -2.54
iter:   2 16:51:00 -4309.170641  -3.54  -2.65
iter:   3 16:51:55 -4309.146236c -4.03  -2.95
iter:   4 16:52:44 -4309.141385c -3.93  -3.12
iter:   5 16:53:28 -4309.137752c -5.04  -3.28
iter:   6 16:54:15 -4309.135547c -4.56  -3.38
iter:   7 16:55:04 -4309.135654c -5.55  -3.58
iter:   8 16:55:55 -4309.134566c -5.25  -3.68
iter:   9 16:56:48 -4309.134523c -5.64  -3.87
iter:  10 16:57:37 -4309.134487c -5.96  -4.06c
iter:  11 16:58:22 -4309.134395c -6.51  -4.25c
iter:  12 16:59:10 -4309.134370c -6.82  -4.30c
iter:  13 17:00:00 -4309.134347c -6.53  -4.29c
iter:  14 17:01:14 -4309.134350c -7.58c -4.48c

Converged after 14 iterations.

Dipole moment: (24.263385, -26.027936, 0.013274) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +441.018482
Potential:     -481.290656
External:        +0.000000
XC:            -4267.811098
Entropy (-ST):   -0.599948
Local:           -0.751104
--------------------------
Free energy:   -4309.434323
Extrapolated:  -4309.134350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.00602    1.95151
  0   317     -0.80797    1.69485
  0   318     -0.64927    1.06370
  0   319     -0.60676    0.85235

  1   316     -0.92446    1.89364
  1   317     -0.80233    1.68000
  1   318     -0.78125    1.61919
  1   319     -0.73270    1.44702


Fermi level: -0.63651

No gap

Forces in eV/Ang:
  0 Cu    0.02519    0.03964   -0.01647
  1 Cu   -0.00674    0.02727   -0.00022
  2 Cu   -0.00758    0.00736   -0.03685
  3 Cu   -0.00045    0.01531    0.00571
  4 Cu   -0.00960   -0.00410   -0.01011
  5 Cu    0.01233    0.00688   -0.01069
  6 Cu    0.01401    0.00046   -0.04139
  7 Cu    0.00883   -0.04023   -0.05633
  8 Cu   -0.00489    0.03649   -0.05500
  9 Cu   -0.01741   -0.01694   -0.09295
 10 Cu    0.00394    0.00125    0.01352
 11 Cu    0.00651    0.02901   -0.05722
 12 Cu   -0.09229    0.12502    0.18695
 13 Cu   -0.02065    0.02877    0.02449
 14 Cu    0.00617    0.02840    0.01825
 15 Cu    0.00232    0.00120   -0.02056
 16 Cu   -0.02729    0.00828    0.00036
 17 Cu   -0.00386    0.00266    0.03193
 18 Cu   -0.03525   -0.01982    0.04056
 19 Cu    0.03944    0.02379    0.03106
 20 Cu   -0.04776    0.03651   -0.03989
 21 Cu    0.06187   -0.03717   -0.06584
 22 Cu   -0.01378    0.00869    0.00604
 23 Cu    0.02663    0.00103   -0.00636
 24 Cu    0.01164    0.01321    0.00749
 25 Cu   -0.00729   -0.00404   -0.01735
 26 Cu    0.02189    0.00363    0.02332
 27 Cu   -0.00467   -0.00766    0.00891
 28 Cu    0.01615   -0.01844    0.00044
 29 Cu   -0.02020    0.01062    0.02383
 30 Cu    0.14525   -0.16785    0.36811
 31 Cu   -0.00957   -0.04081    0.20499
 32 Cu   -0.00043    0.00180   -0.00021
 33 Cu    0.01458   -0.00484    0.01922
 34 Cu   -0.01676   -0.02496   -0.00596
 35 Cu    0.00428    0.00041    0.02950
 36 Cu    0.00870    0.00228   -0.00687
 37 Cu   -0.00594   -0.01035   -0.00637
 38 Cu    0.00686   -0.00310    0.01938
 39 Cu   -0.00828    0.00014    0.04299
 40 Cu    0.01055   -0.01349    0.01985
 41 Cu   -0.00594    0.02332    0.00441
 42 Cu   -0.02647   -0.06161   -0.01945
 43 Cu   -0.00824   -0.00045   -0.00572
 44 Cu    0.02068   -0.00759   -0.04162
 45 Cu    0.00154    0.00419    0.00572
 46 Cu   -0.03270    0.00250    0.01478
 47 Cu   -0.00657   -0.01230   -0.00119
 48 Cu   -0.00057    0.00110    0.00244
 49 Cu    0.02060   -0.00159   -0.00526
 50 Cu   -0.00943   -0.02443   -0.05134
 51 Cu    0.00804   -0.00928   -0.00646
 52 Cu    0.02943   -0.00270    0.01934
 53 Cu   -0.02013   -0.01106   -0.03458
 54 Cl    0.00248   -0.00780    0.08711
 55 Cl    0.00918   -0.02937   -0.10512
 56 Cl   -0.33842    0.25914   -0.33613
 57 Cl   -0.08957    0.00731    0.05472
 58 Cl    0.09751    0.00033    0.04593
 59 Cl    0.25789   -0.17776   -0.23966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.849753    1.783844   10.053604    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.541078    0.474028   11.833035    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.197115    0.552956   11.844360    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879609    1.822927   13.696412    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586620    0.525150   15.556428    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.177470    0.519718   15.548290    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.897154    1.831087   17.466061    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.549209    0.509461   19.308092    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.214645    0.544511   19.306615    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.570635    3.152916   11.854737    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575155    3.131006   15.533242    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.556683    3.210307   19.320854    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.106980    1.900906   10.020221    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.815661    0.534094   11.795713    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115885    1.814943   13.680082    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808990    0.527042   15.559619    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.146591    1.836648   17.381220    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809571    0.527646   19.158626    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.452267    1.795685    9.959561    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.546754    4.502116    9.970677    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187407    3.147769   11.838716    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.815915    3.142665   11.847723    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502667    1.833121   13.707901    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.488305    4.447954   13.703305    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.186225    3.138543   15.553363    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809329    3.141736   15.544666    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.465120    1.836445   17.416899    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.511493    4.472651   17.411731    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.237498    3.108526   19.283834    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.817100    3.111489   19.169333    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.901066    4.368123   10.002624    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878087    7.061777    9.706845    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.616572    5.800479   11.822940    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.177924    5.744823   11.787462    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886070    4.462165   13.704205    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883727    7.065425   13.706127    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578825    5.762024   15.562769    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192622    5.758696   15.566819    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871836    4.418601   17.413342    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.914116    7.069939   17.420627    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.573879    5.788206   19.171276    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.156098    5.799905   19.265107    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.144764    4.505387   10.035627    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.070960    7.080424   10.058869    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.800789    5.738374   11.849553    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122060    4.461598   13.713454    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124709    7.072065   13.687659    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805473    5.766714   15.553278    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.123750    4.446175   17.419118    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.092089    7.070107   17.382607    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.834275    5.690452   19.297178    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.539683    7.066302   10.054352    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492944    7.058409   13.693910    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.488804    7.079901   17.460628    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.152617    4.470780   21.144792    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.547424    3.162033    8.100645    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.294375    5.271542    8.037150    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.219427    1.833877   21.170201    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.175642    7.050682   21.154951    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.638461    0.898890    8.059727    ( 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 17:02:48 -4309.569987  -2.42
iter:   2 17:03:40 -4309.507680  -3.00  -2.47
iter:   3 17:04:26 -4309.254679c -3.63  -2.55
iter:   4 17:05:13 -4309.237522c -4.79  -2.91
iter:   5 17:06:01 -4309.233265c -3.90  -3.06
iter:   6 17:06:50 -4309.228256c -4.71  -3.33
iter:   7 17:07:39 -4309.228763c -4.83  -3.50
iter:   8 17:08:30 -4309.228442c -5.76  -3.64
iter:   9 17:09:20 -4309.227363c -5.46  -3.79
iter:  10 17:10:13 -4309.227355c -5.47  -3.96
iter:  11 17:11:07 -4309.227200c -6.19  -4.01c
iter:  12 17:11:58 -4309.227183c -6.83  -4.18c
iter:  13 17:12:45 -4309.227161c -6.78  -4.26c
iter:  14 17:13:32 -4309.227167c -7.15  -4.40c
iter:  15 17:14:26 -4309.227160c -7.59c -4.42c

Converged after 15 iterations.

Dipole moment: (23.952737, -26.123751, 0.023724) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.593102
Potential:     -479.339751
External:        +0.000000
XC:            -4267.392223
Entropy (-ST):   -0.601937
Local:           -0.787319
--------------------------
Free energy:   -4309.528128
Extrapolated:  -4309.227160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.00435    1.95143
  0   317     -0.80141    1.68152
  0   318     -0.64668    1.05825
  0   319     -0.60485    0.85027

  1   316     -0.92469    1.89536
  1   317     -0.80917    1.70176
  1   318     -0.76969    1.58719
  1   319     -0.72269    1.41229


Fermi level: -0.63502

No gap

Forces in eV/Ang:
  0 Cu    0.01026   -0.01230   -0.04446
  1 Cu   -0.02814    0.00618   -0.02983
  2 Cu   -0.00325   -0.00725   -0.01112
  3 Cu   -0.00899    0.00283    0.01628
  4 Cu   -0.01328   -0.01365   -0.01561
  5 Cu    0.01945    0.01412    0.00656
  6 Cu   -0.00295   -0.00919   -0.03258
  7 Cu    0.00656   -0.01742   -0.03966
  8 Cu   -0.00218    0.01432   -0.04345
  9 Cu    0.00310   -0.02211   -0.01368
 10 Cu    0.00592    0.01788    0.03110
 11 Cu   -0.00432    0.00340   -0.03927
 12 Cu   -0.04040    0.04705    0.05175
 13 Cu   -0.00162   -0.02712   -0.00991
 14 Cu    0.00337    0.04273    0.03609
 15 Cu   -0.00250   -0.00502   -0.04288
 16 Cu   -0.02537    0.01118    0.00632
 17 Cu   -0.00623    0.00448    0.04759
 18 Cu   -0.05482   -0.02292   -0.00521
 19 Cu    0.03192    0.03422   -0.01814
 20 Cu   -0.01839    0.02492   -0.00275
 21 Cu    0.01426   -0.02221   -0.03614
 22 Cu   -0.00871    0.00672   -0.02196
 23 Cu    0.02902    0.01959   -0.03747
 24 Cu    0.01989    0.03235    0.00409
 25 Cu   -0.01215   -0.00231   -0.00768
 26 Cu    0.02255   -0.01057    0.01273
 27 Cu   -0.00395    0.00817    0.00875
 28 Cu    0.02270    0.00673   -0.00338
 29 Cu   -0.00442   -0.00583    0.01812
 30 Cu    0.07049   -0.01451    0.09039
 31 Cu   -0.01447   -0.06957    0.18501
 32 Cu    0.00776    0.00135   -0.00324
 33 Cu    0.00783    0.04571    0.02380
 34 Cu   -0.01873   -0.03479   -0.03843
 35 Cu    0.00476   -0.00550    0.01188
 36 Cu    0.01478    0.00904   -0.03495
 37 Cu   -0.00856   -0.01884   -0.04231
 38 Cu    0.00007   -0.00619    0.00936
 39 Cu   -0.00542    0.01320    0.01002
 40 Cu   -0.00579    0.00525    0.01626
 41 Cu   -0.01311   -0.00197    0.00620
 42 Cu    0.02041    0.00480   -0.06615
 43 Cu    0.00841   -0.01574    0.00972
 44 Cu    0.01598   -0.01618   -0.02360
 45 Cu    0.00683    0.02053    0.00231
 46 Cu   -0.04152   -0.00643    0.00979
 47 Cu   -0.00755   -0.02407    0.02136
 48 Cu    0.00153    0.00217    0.01547
 49 Cu    0.02374   -0.01373   -0.00599
 50 Cu    0.00171   -0.00385   -0.03338
 51 Cu   -0.00634   -0.01275    0.00006
 52 Cu    0.03496    0.00042    0.02581
 53 Cu   -0.01165   -0.00585   -0.03044
 54 Cl    0.00304   -0.00938    0.08040
 55 Cl    0.00843   -0.01905   -0.05352
 56 Cl   -0.31127    0.10173    0.02022
 57 Cl   -0.09460    0.01289    0.01810
 58 Cl    0.10536   -0.00919    0.01563
 59 Cl    0.25259   -0.04682   -0.01849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.839919    1.796714   10.037270    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.541943    0.477373   11.836571    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189081    0.555805   11.830341    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878518    1.830358   13.685386    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.588803    0.526623   15.561773    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.174654    0.517246   15.542308    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902710    1.831838   17.466940    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.554432    0.509579   19.307909    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.210407    0.547660   19.305385    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.565377    3.158243   11.821562    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575108    3.124503   15.532294    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.561292    3.211376   19.319700    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.078069    1.887597   10.002229    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.804288    0.549736   11.809908    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119346    1.812113   13.676437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811190    0.528038   15.570878    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.145598    1.836825   17.386608    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809448    0.528094   19.168108    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.453617    1.804889    9.973651    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.558271    4.488625    9.982293    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.177549    3.149128   11.828919    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.832215    3.144703   11.837745    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499302    1.837035   13.713476    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.488007    4.440952   13.708798    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182517    3.132760   15.559812    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813644    3.142235   15.542934    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.470152    1.841734   17.423140    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513492    4.466661   17.415470    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.234265    3.099943   19.292302    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.814978    3.118054   19.183720    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.932380    4.369585    9.996455    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.876331    7.071821    9.728097    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.619787    5.806698   11.816625    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.184441    5.731940   11.789445    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884127    4.466719   13.714805    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884155    7.064488   13.715068    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575923    5.759464   15.578362    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193275    5.760577   15.583151    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.873837    4.417494   17.424284    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.910169    7.066107   17.436851    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574749    5.780827   19.182861    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.162437    5.807032   19.272473    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.149047    4.489095   10.015743    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.069450    7.089449   10.041607    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.812216    5.742735   11.837953    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.126465    4.458496   13.709038    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.129093    7.074985   13.688707    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806086    5.770866   15.546785    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.122400    4.445325   17.418187    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.089030    7.075408   17.387537    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.828819    5.690389   19.293495    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.537781    7.062385   10.043472    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489992    7.054483   13.688308    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487252    7.078087   17.462176    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.158411    4.470093   21.147430    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.542245    3.153344    8.088206    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.101534    5.324001    8.029378    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.138852    1.834140   21.169149    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.258989    7.054880   21.149532    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.809403    0.837868    8.049907    ( 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 17:15:51 -4310.189580  -2.05
iter:   2 17:16:44 -4310.152865  -2.57  -2.28
iter:   3 17:17:39 -4309.367413  -3.21  -2.31
iter:   4 17:18:44 -4309.333943  -4.38  -2.74
iter:   5 17:19:42 -4309.322528c -3.47  -2.86
iter:   6 17:20:36 -4309.308086c -4.24  -3.13
iter:   7 17:21:22 -4309.307975c -4.63  -3.31
iter:   8 17:22:07 -4309.308113c -5.15  -3.41
iter:   9 17:22:49 -4309.306106c -5.24  -3.59
iter:  10 17:23:36 -4309.305921c -5.04  -3.74
iter:  11 17:24:24 -4309.305790c -5.63  -3.84
iter:  12 17:25:11 -4309.305740c -6.02  -4.10c
iter:  13 17:26:04 -4309.305473c -5.84  -4.17c
iter:  14 17:26:58 -4309.305449c -6.88  -4.32c
iter:  15 17:27:54 -4309.305447c -7.01  -4.39c
iter:  16 17:28:49 -4309.305436c -7.20  -4.55c
iter:  17 17:29:43 -4309.305439c -7.22  -4.61c
iter:  18 17:30:38 -4309.305435c -8.08c -4.73c

Converged after 18 iterations.

Dipole moment: (20.879994, -26.361251, 0.042796) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +435.513048
Potential:     -476.884912
External:        +0.000000
XC:            -4266.828979
Entropy (-ST):   -0.604570
Local:           -0.802306
--------------------------
Free energy:   -4309.607720
Extrapolated:  -4309.305435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.00288    1.95159
  0   317     -0.79145    1.65907
  0   318     -0.64378    1.05278
  0   319     -0.60300    0.85004

  1   316     -0.92902    1.90129
  1   317     -0.82143    1.73572
  1   318     -0.74924    1.52277
  1   319     -0.70609    1.34905


Fermi level: -0.63322

No gap

Forces in eV/Ang:
  0 Cu   -0.01349   -0.07901   -0.08803
  1 Cu   -0.05743   -0.01513   -0.06727
  2 Cu    0.00362   -0.03194    0.03634
  3 Cu   -0.01566   -0.01348    0.03081
  4 Cu   -0.01999   -0.02286   -0.02696
  5 Cu    0.03175    0.02973    0.02348
  6 Cu   -0.02975   -0.02221   -0.01854
  7 Cu    0.01163    0.02274   -0.00901
  8 Cu   -0.00772   -0.02662   -0.01909
  9 Cu    0.03411   -0.03411    0.10673
 10 Cu    0.00889    0.03949    0.05116
 11 Cu   -0.01686   -0.04333   -0.01131
 12 Cu    0.06032   -0.06638   -0.11922
 13 Cu    0.02177   -0.10550   -0.06406
 14 Cu   -0.00354    0.07021    0.06233
 15 Cu   -0.01065   -0.00908   -0.07395
 16 Cu   -0.02503    0.01481    0.01248
 17 Cu   -0.00891    0.00716    0.06155
 18 Cu   -0.07191   -0.02907   -0.08000
 19 Cu    0.00722    0.04993   -0.09762
 20 Cu    0.02632   -0.00665    0.06708
 21 Cu   -0.05333    0.00157    0.02106
 22 Cu   -0.00436    0.00667   -0.05763
 23 Cu    0.03645    0.04007   -0.07624
 24 Cu    0.03566    0.05789   -0.00760
 25 Cu   -0.02243   -0.00162    0.00103
 26 Cu    0.02890   -0.03128   -0.00690
 27 Cu   -0.00374    0.02928    0.00732
 28 Cu    0.02422    0.04392   -0.00763
 29 Cu    0.02080   -0.02567    0.00148
 30 Cu   -0.07667    0.19200   -0.23017
 31 Cu   -0.02150   -0.10109    0.14639
 32 Cu    0.01792   -0.00164   -0.00484
 33 Cu    0.00365    0.12166    0.02782
 34 Cu   -0.01733   -0.05489   -0.07935
 35 Cu    0.00572   -0.00957   -0.00598
 36 Cu    0.02484    0.01737   -0.07590
 37 Cu   -0.01287   -0.03555   -0.09493
 38 Cu   -0.00769   -0.01101   -0.00517
 39 Cu   -0.00564    0.03372   -0.03783
 40 Cu   -0.03059    0.02789    0.00549
 41 Cu   -0.01688   -0.03780    0.01256
 42 Cu    0.08846    0.09052   -0.14332
 43 Cu    0.05249   -0.02741    0.02680
 44 Cu    0.00957   -0.02143    0.01227
 45 Cu    0.00790    0.03880   -0.00585
 46 Cu   -0.05908   -0.01739    0.00204
 47 Cu   -0.00993   -0.04494    0.04817
 48 Cu    0.00305    0.00138    0.03504
 49 Cu    0.03032   -0.02871   -0.00843
 50 Cu    0.01575    0.03541   -0.00436
 51 Cu   -0.04235   -0.02271    0.00694
 52 Cu    0.04806    0.00844    0.03556
 53 Cu    0.00242    0.00190   -0.02095
 54 Cl    0.00270   -0.01080    0.09288
 55 Cl    0.00344   -0.00736    0.01473
 56 Cl   -0.18305   -0.04909    0.45908
 57 Cl   -0.07016    0.01444   -0.04957
 58 Cl    0.08346   -0.01801   -0.04317
 59 Cl    0.17210    0.07022    0.28359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.827928    1.797759   10.021459    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.536503    0.474567   11.831592    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.182775    0.555150   11.824473    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875845    1.833402   13.676593    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.591276    0.526335   15.565321    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.172225    0.516182   15.538534    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.903650    1.829667   17.474534    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.559038    0.511416   19.315811    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.206703    0.548630   19.311633    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.566294    3.163661   11.804940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575436    3.120573   15.532851    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.564807    3.209945   19.327933    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.056778    1.872289    9.980613    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799041    0.553816   11.810945    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121307    1.810304   13.674894    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812105    0.528146   15.578054    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.147828    1.837867   17.393190    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809121    0.528788   19.174254    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.451156    1.811914    9.982497    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.567755    4.479846    9.989851    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.169746    3.149439   11.824736    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.841039    3.148975   11.834995    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498105    1.839372   13.714520    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486887    4.438229   13.710144    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.179826    3.129951   15.564779    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817169    3.143212   15.542733    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.473608    1.843524   17.425976    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.516951    4.465682   17.418415    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.232922    3.096477   19.294874    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.816416    3.120454   19.191714    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.953777    4.382564    9.968385    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.873862    7.075942    9.724001    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.627681    5.813510   11.806007    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.185951    5.727846   11.785762    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882798    4.470493   13.719381    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884407    7.062112   13.721226    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573853    5.758147   15.588150    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.194273    5.760814   15.592887    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.872821    4.413800   17.432289    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.908262    7.065898   17.444822    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572627    5.778055   19.189186    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.166544    5.809722   19.273800    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.161102    4.489300    9.992932    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.071023    7.100353   10.031245    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.821648    5.745811   11.833681    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.131303    4.459349   13.704618    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.132680    7.076361   13.688374    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806398    5.773242   15.544000    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.121910    4.444402   17.421672    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.084493    7.077788   17.392718    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.825076    5.692151   19.298165    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.533538    7.053544   10.036828    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.487440    7.050636   13.683864    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.488416    7.079301   17.469501    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.165858    4.470061   21.149875    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.535334    3.148219    8.084044    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.903077    5.343547    8.044634    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.048796    1.833661   21.170946    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.351449    7.058368   21.146864    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.989622    0.809184    8.060298    ( 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 17:32:02 -4309.929479  -2.18
iter:   2 17:32:53 -4309.610459  -2.87  -2.36
iter:   3 17:33:48 -4309.449453  -3.48  -2.58
iter:   4 17:34:36 -4309.391970c -4.43  -2.73
iter:   5 17:35:29 -4309.384939c -3.74  -2.99
iter:   6 17:36:08 -4309.381089c -4.57  -3.28
iter:   7 17:36:55 -4309.378651c -4.78  -3.32
iter:   8 17:37:52 -4309.378429c -5.39  -3.48
iter:   9 17:38:48 -4309.378516c -5.46  -3.64
iter:  10 17:39:49 -4309.378506c -5.23  -3.73
iter:  11 17:40:34 -4309.377953c -5.92  -3.81
iter:  12 17:41:31 -4309.377861c -6.72  -3.95
iter:  13 17:42:45 -4309.377795c -6.38  -4.00
iter:  14 17:43:45 -4309.377723c -6.31  -4.17c
iter:  15 17:44:40 -4309.377752c -6.66  -4.47c
iter:  16 17:45:26 -4309.377723c -7.58c -4.55c

Converged after 16 iterations.

Dipole moment: (10.698133, -26.614972, 0.013076) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +433.771348
Potential:     -475.521988
External:        +0.000000
XC:            -4266.506543
Entropy (-ST):   -0.606341
Local:           -0.817370
--------------------------
Free energy:   -4309.680893
Extrapolated:  -4309.377723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.97417    1.95115
  0   317     -0.75820    1.64332
  0   318     -0.61504    1.04798
  0   319     -0.57583    0.85308

  1   316     -0.91192    1.91084
  1   317     -0.80580    1.76236
  1   318     -0.70199    1.44847
  1   319     -0.66132    1.27237


Fermi level: -0.60543

No gap

Forces in eV/Ang:
  0 Cu   -0.00559   -0.07938   -0.10255
  1 Cu   -0.06573   -0.00238   -0.05513
  2 Cu    0.00165   -0.03890    0.04186
  3 Cu   -0.01568   -0.02443    0.04912
  4 Cu   -0.02599   -0.02369   -0.03159
  5 Cu    0.03964    0.03787    0.02974
  6 Cu   -0.03200   -0.02208   -0.02458
  7 Cu    0.00664    0.03330   -0.00053
  8 Cu   -0.00412   -0.04253   -0.01065
  9 Cu    0.03243   -0.04207    0.10219
 10 Cu    0.01131    0.05000    0.05593
 11 Cu   -0.02152   -0.05649   -0.00645
 12 Cu    0.10885   -0.04946   -0.09393
 13 Cu    0.03436   -0.11277   -0.07392
 14 Cu   -0.01276    0.07535    0.06927
 15 Cu   -0.01421   -0.00822   -0.09241
 16 Cu   -0.03099    0.00868    0.00173
 17 Cu   -0.00939    0.00571    0.08230
 18 Cu   -0.08034   -0.04884   -0.10044
 19 Cu   -0.00447    0.07189   -0.11817
 20 Cu    0.02698   -0.00968    0.05165
 21 Cu   -0.05171   -0.00179    0.00338
 22 Cu   -0.00055    0.00383   -0.06679
 23 Cu    0.03904    0.04620   -0.08673
 24 Cu    0.04444    0.06520   -0.01727
 25 Cu   -0.02990    0.00082   -0.00004
 26 Cu    0.02801   -0.03699   -0.01205
 27 Cu   -0.00732    0.03298    0.01126
 28 Cu    0.02936    0.05807   -0.00103
 29 Cu    0.02164   -0.02868    0.00566
 30 Cu   -0.12116    0.19170   -0.19488
 31 Cu   -0.01455   -0.09227    0.18075
 32 Cu    0.01422   -0.02109    0.01592
 33 Cu    0.00592    0.12921    0.02959
 34 Cu   -0.00834   -0.06418   -0.09072
 35 Cu    0.00634   -0.00020   -0.01809
 36 Cu    0.03061    0.01753   -0.09456
 37 Cu   -0.01608   -0.04149   -0.11752
 38 Cu   -0.00938   -0.00186   -0.01134
 39 Cu   -0.00537    0.03623   -0.05351
 40 Cu   -0.03044    0.03462    0.00990
 41 Cu   -0.02615   -0.05187    0.02576
 42 Cu    0.07574    0.08959   -0.15674
 43 Cu    0.05624   -0.03322    0.02262
 44 Cu    0.00672   -0.02666    0.00504
 45 Cu    0.00427    0.04186   -0.00104
 46 Cu   -0.06386   -0.01978    0.00290
 47 Cu   -0.01014   -0.05253    0.05669
 48 Cu    0.00496    0.00252    0.03780
 49 Cu    0.04137   -0.03065   -0.01869
 50 Cu    0.02225    0.04707    0.00394
 51 Cu   -0.04291   -0.02323   -0.00130
 52 Cu    0.05072    0.02021    0.04426
 53 Cu   -0.00045    0.00025   -0.02943
 54 Cl    0.00136   -0.01225    0.09521
 55 Cl    0.00355    0.00188   -0.00480
 56 Cl   -0.09257   -0.05549    0.51306
 57 Cl   -0.05733    0.01573   -0.09908
 58 Cl    0.07220   -0.02307   -0.08881
 59 Cl    0.09536    0.06695    0.36740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.815936    1.798804   10.005648    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.531063    0.471762   11.826613    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.176468    0.554496   11.818604    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.873172    1.836446   13.667801    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.593749    0.526046   15.568870    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.169796    0.515119   15.534760    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.904591    1.827496   17.482129    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.563644    0.513253   19.323714    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.202999    0.549600   19.317881    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.567211    3.169080   11.788318    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575764    3.116642   15.533407    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.568322    3.208513   19.336165    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.035488    1.856981    9.958996    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.793793    0.557896   11.811982    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.123269    1.808494   13.673352    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.813021    0.528255   15.585231    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.150058    1.838908   17.399772    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808793    0.529481   19.180400    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.448695    1.818939    9.991344    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.577239    4.471068    9.997409    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.161942    3.149749   11.820553    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.849864    3.153248   11.832245    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496908    1.841710   13.715564    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485767    4.435505   13.711489    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.177134    3.127143   15.569746    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.820695    3.144188   15.542532    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.477064    1.845313   17.428813    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.520410    4.464704   17.421359    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.231580    3.093012   19.297446    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.817854    3.122855   19.199708    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.975173    4.395542    9.940316    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.871393    7.080063    9.719905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.635574    5.820322   11.795388    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187461    5.723752   11.782079    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881469    4.474267   13.723957    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884659    7.059736   13.727384    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571783    5.756831   15.597938    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.195271    5.761051   15.602623    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871804    4.410106   17.440293    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.906355    7.065690   17.452793    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.570506    5.775283   19.195511    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.170651    5.812413   19.275128    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.173158    4.489506    9.970120    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.072596    7.111257   10.020883    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.831081    5.748888   11.829408    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.136142    4.460201   13.700197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.136267    7.077737   13.688042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806710    5.775618   15.541216    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.121420    4.443478   17.425157    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.079955    7.080169   17.397899    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.821334    5.693913   19.302834    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.529296    7.044703   10.030183    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.484887    7.046788   13.679420    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.489580    7.080516   17.476826    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.173305    4.470030   21.152319    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.528424    3.143094    8.079882    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.704619    5.363092    8.059890    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.041261    1.833182   21.172744    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.443909    7.061857   21.144196    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.169840    0.780500    8.070689    ( 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 17:46:41 -4309.898676  -2.18
iter:   2 17:47:27 -4309.580158  -2.92  -2.38
iter:   3 17:48:12 -4309.482129  -3.54  -2.64
iter:   4 17:48:58 -4309.423703c -4.38  -2.73
iter:   5 17:49:44 -4309.416347c -3.69  -2.98
iter:   6 17:50:33 -4309.411513c -4.55  -3.29
iter:   7 17:51:22 -4309.409371c -4.76  -3.33
iter:   8 17:52:12 -4309.409254c -5.42  -3.49
iter:   9 17:53:04 -4309.409464c -5.37  -3.63
iter:  10 17:53:53 -4309.409340c -5.23  -3.73
iter:  11 17:54:40 -4309.408799c -6.04  -3.80
iter:  12 17:55:27 -4309.408700c -6.68  -3.93
iter:  13 17:56:14 -4309.408591c -6.12  -3.98
iter:  14 17:57:05 -4309.408547c -6.58  -4.28c
iter:  15 17:57:58 -4309.408570c -6.72  -4.47c
iter:  16 17:58:55 -4309.408546c -7.48c -4.57c

Converged after 16 iterations.

Dipole moment: (-8.186022, -26.888517, -0.015179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +432.296525
Potential:     -474.332789
External:        +0.000000
XC:            -4266.229735
Entropy (-ST):   -0.607675
Local:           -0.838709
--------------------------
Free energy:   -4309.712384
Extrapolated:  -4309.408546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.94768    1.95085
  0   317     -0.72671    1.62657
  0   318     -0.58948    1.04959
  0   319     -0.55072    0.85682

  1   316     -0.90018    1.92214
  1   317     -0.79125    1.78508
  1   318     -0.65695    1.36876
  1   319     -0.61825    1.19108


Fermi level: -0.57956

No gap

Forces in eV/Ang:
  0 Cu    0.00880   -0.06719   -0.11067
  1 Cu   -0.07547    0.01466   -0.04306
  2 Cu    0.00245   -0.04710    0.04879
  3 Cu   -0.01615   -0.03370    0.06355
  4 Cu   -0.03239   -0.02429   -0.03417
  5 Cu    0.04763    0.04592    0.03638
  6 Cu   -0.03449   -0.02137   -0.03001
  7 Cu    0.00058    0.04864    0.01239
  8 Cu    0.00126   -0.06402    0.00370
  9 Cu    0.03031   -0.04935    0.09817
 10 Cu    0.01384    0.05987    0.06063
 11 Cu   -0.02827   -0.07340    0.00060
 12 Cu    0.16388   -0.03088   -0.05164
 13 Cu    0.04624   -0.11814   -0.08686
 14 Cu   -0.02295    0.08031    0.07480
 15 Cu   -0.01724   -0.00719   -0.10676
 16 Cu   -0.03697    0.00224   -0.00750
 17 Cu   -0.01060    0.00450    0.10933
 18 Cu   -0.08433   -0.06604   -0.12131
 19 Cu   -0.02165    0.09089   -0.13863
 20 Cu    0.03058   -0.01816    0.04059
 21 Cu   -0.05191   -0.00248   -0.00892
 22 Cu    0.00433   -0.00022   -0.07512
 23 Cu    0.04051    0.05231   -0.09694
 24 Cu    0.05332    0.07087   -0.02435
 25 Cu   -0.03761    0.00311    0.00113
 26 Cu    0.02790   -0.04225   -0.01675
 27 Cu   -0.01140    0.03503    0.01685
 28 Cu    0.03268    0.07163    0.00759
 29 Cu    0.02364   -0.03109    0.01347
 30 Cu   -0.17002    0.18670   -0.13711
 31 Cu   -0.00044   -0.07942    0.22500
 32 Cu    0.01205   -0.04294    0.03585
 33 Cu    0.00998    0.13608    0.02790
 34 Cu    0.00169   -0.07435   -0.10252
 35 Cu    0.00674    0.00975   -0.02878
 36 Cu    0.03631    0.01752   -0.10969
 37 Cu   -0.01912   -0.04679   -0.13591
 38 Cu   -0.01017    0.00837   -0.01573
 39 Cu   -0.00587    0.03827   -0.06796
 40 Cu   -0.03229    0.04040    0.01808
 41 Cu   -0.03289   -0.06598    0.04044
 42 Cu    0.03310    0.06024   -0.13096
 43 Cu    0.06913   -0.03851    0.01035
 44 Cu   -0.00073   -0.02852    0.00011
 45 Cu    0.00100    0.04337    0.00123
 46 Cu   -0.06766   -0.02201    0.00363
 47 Cu   -0.01041   -0.05973    0.06466
 48 Cu    0.00605    0.00355    0.04146
 49 Cu    0.05239   -0.03176   -0.02765
 50 Cu    0.03140    0.06234    0.01425
 51 Cu   -0.05095   -0.02190   -0.01721
 52 Cu    0.05273    0.03277    0.05160
 53 Cu   -0.00289   -0.00172   -0.03722
 54 Cl    0.00051   -0.01228    0.09489
 55 Cl    0.00257    0.01031   -0.00980
 56 Cl    0.02428   -0.03602    0.49458
 57 Cl   -0.04618    0.01562   -0.16438
 58 Cl    0.06260   -0.02659   -0.14887
 59 Cl    0.00977    0.04964    0.42449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.812429    1.806422    9.977051    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.525665    0.481520   11.827100    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.171302    0.551077   11.810046    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.870917    1.839941   13.668921    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.589684    0.523778   15.567844    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.175585    0.519762   15.535502    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906312    1.827131   17.469823    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.569143    0.518520   19.311481    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.198701    0.544332   19.304040    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.566173    3.164383   11.772294    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577669    3.120978   15.543329    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567540    3.199606   19.320509    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.034016    1.838873    9.937133    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787096    0.556099   11.817970    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.123689    1.820938   13.683018    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812602    0.527701   15.577441    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.138905    1.839402   17.402338    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806921    0.530565   19.207627    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.439098    1.815290    9.983742    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.582696    4.473945    9.983710    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.158763    3.150146   11.817610    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.855802    3.152047   11.819504    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493357    1.845453   13.709802    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493839    4.437485   13.701653    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182843    3.134032   15.571438    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.818066    3.144502   15.540704    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487519    1.844837   17.434486    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.517734    4.462101   17.427430    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.232359    3.093349   19.308820    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.818041    3.125747   19.216404    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.978298    4.418924    9.934631    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.869349    7.076047    9.807389    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.635090    5.817159   11.800589    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.197974    5.732793   11.794911    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878547    4.465121   13.717481    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886038    7.060512   13.731134    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575059    5.757657   15.593405    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192261    5.755595   15.594297    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.874852    4.413201   17.447842    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900681    7.066570   17.460113    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.567045    5.772753   19.210233    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.172621    5.811546   19.291806    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.179147    4.476650    9.936493    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.081459    7.107819   10.008511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.839745    5.747998   11.815997    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.139009    4.462953   13.696799    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.126943    7.076572   13.690612    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805539    5.769199   15.545191    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120527    4.443772   17.427694    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.088970    7.080087   17.396811    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.821139    5.702159   19.289532    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.520915    7.043393   10.019087    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493061    7.048983   13.683755    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.485479    7.075397   17.464946    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.174000    4.466154   21.174352    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.528906    3.134361    8.063310    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.601880    5.429191    8.121900    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.078591    1.837632   21.145777    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.486344    7.060252   21.117360    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.259067    0.715486    8.112820    ( 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 18:00:20 -4310.217350  -2.20
iter:   2 18:01:07 -4309.996427  -2.76  -2.34
iter:   3 18:01:58 -4309.632364  -3.23  -2.41
iter:   4 18:02:50 -4309.519119  -4.03  -2.67
iter:   5 18:03:28 -4309.503850c -3.62  -2.93
iter:   6 18:04:17 -4309.496757c -4.25  -3.18
iter:   7 18:05:14 -4309.498313c -4.60  -3.33
iter:   8 18:06:06 -4309.496461c -5.47  -3.49
iter:   9 18:06:56 -4309.494480c -4.88  -3.60
iter:  10 18:07:42 -4309.494818c -5.27  -3.71
iter:  11 18:08:33 -4309.494439c -6.10  -3.85
iter:  12 18:09:18 -4309.494229c -5.96  -4.05c
iter:  13 18:10:04 -4309.494162c -6.18  -4.14c
iter:  14 18:10:50 -4309.494162c -7.09  -4.27c
iter:  15 18:11:38 -4309.494172c -6.80  -4.35c
iter:  16 18:12:25 -4309.494174c -7.13  -4.52c
iter:  17 18:13:15 -4309.494160c -7.09  -4.59c
iter:  18 18:14:05 -4309.494165c -7.83c -4.71c

Converged after 18 iterations.

Dipole moment: (-17.177924, -28.061390, -0.045634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +432.714164
Potential:     -474.585878
External:        +0.000000
XC:            -4266.468226
Entropy (-ST):   -0.608555
Local:           -0.849947
--------------------------
Free energy:   -4309.798442
Extrapolated:  -4309.494165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.90076    1.94999
  0   317     -0.67941    1.61993
  0   318     -0.54394    1.04750
  0   319     -0.50866    0.87182

  1   316     -0.86406    1.92860
  1   317     -0.75184    1.79580
  1   318     -0.59324    1.28582
  1   319     -0.55797    1.11716


Fermi level: -0.53443

No gap

Forces in eV/Ang:
  0 Cu    0.03579   -0.03555   -0.03499
  1 Cu   -0.03315    0.03021    0.00637
  2 Cu   -0.00054   -0.04337    0.03864
  3 Cu   -0.01143   -0.05133    0.05502
  4 Cu   -0.01845   -0.00978   -0.02317
  5 Cu    0.02864    0.03492    0.03740
  6 Cu   -0.02019   -0.00823    0.00591
  7 Cu    0.00789   -0.00142   -0.01457
  8 Cu   -0.01248   -0.02031   -0.02411
  9 Cu    0.02768   -0.03662    0.10049
 10 Cu    0.00921    0.05049    0.03827
 11 Cu    0.00434   -0.02890   -0.01423
 12 Cu    0.11046    0.02377    0.03784
 13 Cu    0.04544   -0.08256   -0.09591
 14 Cu   -0.03203    0.04581    0.02557
 15 Cu   -0.02024   -0.00003   -0.08516
 16 Cu   -0.02558   -0.01872   -0.02774
 17 Cu   -0.00203   -0.00371    0.07013
 18 Cu   -0.03954   -0.05108   -0.10518
 19 Cu   -0.06184    0.06344   -0.10775
 20 Cu    0.03391   -0.01649   -0.01555
 21 Cu   -0.05243   -0.00199   -0.03287
 22 Cu    0.01269   -0.00532   -0.07207
 23 Cu    0.02238    0.04169   -0.08149
 24 Cu    0.04301    0.04792   -0.03391
 25 Cu   -0.02837    0.01105    0.01136
 26 Cu    0.00070   -0.03373   -0.01555
 27 Cu   -0.00737    0.03464    0.01784
 28 Cu    0.02143    0.05821   -0.00899
 29 Cu    0.01728   -0.01759   -0.01271
 30 Cu   -0.11327    0.10320   -0.02271
 31 Cu    0.02294   -0.04993    0.17263
 32 Cu   -0.00663   -0.07689    0.07685
 33 Cu    0.00461    0.08348   -0.00829
 34 Cu    0.02426   -0.04596   -0.08883
 35 Cu   -0.00037    0.01559   -0.06238
 36 Cu    0.02288    0.00763   -0.09057
 37 Cu   -0.01038   -0.03317   -0.11310
 38 Cu   -0.01657    0.02563   -0.02064
 39 Cu    0.00053    0.01970   -0.07152
 40 Cu   -0.01164    0.03212   -0.00492
 41 Cu   -0.03627   -0.05286    0.01949
 42 Cu   -0.05173   -0.00490    0.02898
 43 Cu    0.02820   -0.02464    0.00917
 44 Cu   -0.02121   -0.01989    0.00128
 45 Cu   -0.00646    0.02891   -0.00783
 46 Cu   -0.03177   -0.02060   -0.01475
 47 Cu   -0.00087   -0.03517    0.05779
 48 Cu    0.01096    0.00645    0.02624
 49 Cu    0.04598   -0.02048   -0.03711
 50 Cu    0.00232    0.02450   -0.00026
 51 Cu   -0.02024   -0.01121   -0.01840
 52 Cu    0.02504    0.04270    0.03037
 53 Cu   -0.00245   -0.00320   -0.00384
 54 Cl    0.00227   -0.01259    0.04981
 55 Cl    0.00491    0.01650    0.01155
 56 Cl    0.04004    0.00256    0.24112
 57 Cl   -0.07974    0.00691   -0.07155
 58 Cl    0.09605   -0.01985   -0.05955
 59 Cl    0.02369    0.04456    0.31420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.807308    1.817542    9.935304    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.517785    0.495764   11.827812    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.163760    0.546087   11.797553    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.867627    1.845044   13.670556    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583750    0.520468   15.566346    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184036    0.526539   15.536587    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.908825    1.826598   17.451859    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.577172    0.526208   19.293622    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192427    0.536641   19.283834    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.564657    3.157527   11.748902    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580451    3.127307   15.557812    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.566399    3.186602   19.297653    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.031868    1.812438    9.905217    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.777319    0.553476   11.826712    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124301    1.839104   13.697129    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811990    0.526891   15.566071    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.122625    1.840123   17.406084    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.804188    0.532148   19.247374    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.425087    1.809964    9.972644    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.590663    4.478145    9.963713    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.154121    3.150725   11.813314    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.864471    3.150294   11.800905    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.488174    1.850917   13.701390    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505624    4.440376   13.687294    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191179    3.144090   15.573908    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814230    3.144961   15.538035    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502780    1.844142   17.442769    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513826    4.458301   17.436291    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.233497    3.093841   19.325423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.818314    3.129970   19.240778    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.982861    4.453058    9.926333    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.866364    7.070184    9.935100    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.634383    5.812541   11.808180    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.213319    5.745992   11.813643    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874281    4.451770   13.708029    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888053    7.061644   13.736609    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579840    5.758863   15.586786    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187866    5.747630   15.582144    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.879301    4.417720   17.458863    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.892399    7.067854   17.470799    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.561992    5.769060   19.231724    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.175497    5.810281   19.316154    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.187891    4.457882    9.887403    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.094397    7.102800    9.990451    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.852394    5.746698   11.796419    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.143196    4.466969   13.691839    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113332    7.074872   13.694364    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803829    5.759829   15.550994    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.119225    4.444201   17.431397    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.102130    7.079968   17.395224    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.820854    5.714196   19.270114    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.508682    7.041481   10.002887    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504994    7.052187   13.690082    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.479493    7.067925   17.447603    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.175014    4.460495   21.206515    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.529610    3.121614    8.039116    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.451900    5.525685    8.212425    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.133086    1.844128   21.106411    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.548291    7.057910   21.078185    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.389322    0.620576    8.174323    ( 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 18:15:20 -4310.662752  -1.86
iter:   2 18:16:07 -4310.174221  -2.56  -2.22
iter:   3 18:16:53 -4309.823428  -2.99  -2.33
iter:   4 18:17:43 -4309.554553  -3.67  -2.50
iter:   5 18:18:34 -4309.523793c -3.29  -2.77
iter:   6 18:19:19 -4309.508006c -4.03  -3.02
iter:   7 18:20:05 -4309.512228c -4.12  -3.15
iter:   8 18:20:57 -4309.508993c -5.12  -3.32
iter:   9 18:21:52 -4309.504160c -4.58  -3.43
iter:  10 18:22:39 -4309.504764c -4.84  -3.53
iter:  11 18:23:30 -4309.504089c -5.82  -3.65
iter:  12 18:24:20 -4309.503476c -5.57  -3.87
iter:  13 18:25:06 -4309.503360c -5.83  -3.97
iter:  14 18:25:55 -4309.503360c -6.75  -4.08c
iter:  15 18:26:46 -4309.503368c -6.34  -4.15c
iter:  16 18:27:31 -4309.503368c -6.72  -4.36c
iter:  17 18:28:26 -4309.503326c -6.69  -4.37c
iter:  18 18:29:16 -4309.503331c -7.57c -4.54c

Converged after 18 iterations.

Dipole moment: (-21.954857, -30.112866, -0.090129) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +434.705025
Potential:     -476.053625
External:        +0.000000
XC:            -4266.990670
Entropy (-ST):   -0.609178
Local:           -0.859472
--------------------------
Free energy:   -4309.807920
Extrapolated:  -4309.503331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.83207    1.94828
  0   317     -0.61045    1.60836
  0   318     -0.48020    1.05504
  0   319     -0.44744    0.89169

  1   316     -0.81774    1.94055
  1   317     -0.69363    1.80834
  1   318     -0.50567    1.18045
  1   319     -0.46918    0.99998


Fermi level: -0.46918

No gap

Forces in eV/Ang:
  0 Cu    0.08740    0.04893    0.10280
  1 Cu    0.04062    0.07401    0.10809
  2 Cu    0.00065   -0.03958    0.02451
  3 Cu   -0.00376   -0.07897    0.04405
  4 Cu    0.00293    0.01159   -0.00362
  5 Cu   -0.00039    0.02119    0.03966
  6 Cu   -0.00053    0.00731    0.06039
  7 Cu    0.02108   -0.07565   -0.04767
  8 Cu   -0.03435    0.04562   -0.05868
  9 Cu    0.02786   -0.01558    0.09541
 10 Cu    0.00317    0.03633    0.00585
 11 Cu    0.05771    0.03963   -0.03222
 12 Cu    0.03453    0.09599    0.16296
 13 Cu    0.02882   -0.01930   -0.08765
 14 Cu   -0.04369   -0.00527   -0.04590
 15 Cu   -0.02424    0.01175   -0.05159
 16 Cu   -0.00195   -0.05065   -0.05374
 17 Cu    0.00939   -0.01318    0.00963
 18 Cu    0.02210   -0.02599   -0.08102
 19 Cu   -0.11578    0.01723   -0.06294
 20 Cu    0.04081   -0.02050   -0.08895
 21 Cu   -0.05693    0.00059   -0.06057
 22 Cu    0.02441   -0.01046   -0.06605
 23 Cu   -0.00311    0.02159   -0.05531
 24 Cu    0.02386    0.01149   -0.04471
 25 Cu   -0.01461    0.02262    0.02963
 26 Cu   -0.04460   -0.02306   -0.01028
 27 Cu   -0.00165    0.03243    0.02291
 28 Cu    0.00723    0.03625   -0.03001
 29 Cu    0.00450    0.00356   -0.04826
 30 Cu   -0.02779   -0.02317    0.13230
 31 Cu    0.06405    0.00153    0.02264
 32 Cu   -0.04982   -0.14826    0.17541
 33 Cu    0.00783   -0.00214   -0.04423
 34 Cu    0.05714   -0.00364   -0.06374
 35 Cu   -0.00889    0.02409   -0.10933
 36 Cu    0.00203   -0.00759   -0.05843
 37 Cu    0.00540   -0.01284   -0.07760
 38 Cu   -0.02408    0.05160   -0.02437
 39 Cu    0.01277   -0.00578   -0.07171
 40 Cu    0.02158    0.01660   -0.03773
 41 Cu   -0.04153   -0.03233   -0.01016
 42 Cu   -0.26255   -0.24944    0.42309
 43 Cu   -0.04029    0.02239    0.02132
 44 Cu   -0.05773   -0.00370    0.00563
 45 Cu   -0.01817    0.00783   -0.01751
 46 Cu    0.02343   -0.01725   -0.03978
 47 Cu    0.01269   -0.00057    0.04693
 48 Cu    0.01764    0.01099    0.00608
 49 Cu    0.03213   -0.00300   -0.04741
 50 Cu   -0.04602   -0.03364   -0.01911
 51 Cu    0.02712   -0.01075   -0.01058
 52 Cu   -0.01952    0.05732    0.00511
 53 Cu   -0.00141   -0.00149    0.04708
 54 Cl    0.00407   -0.01338   -0.02010
 55 Cl    0.00701    0.02757    0.04649
 56 Cl    0.19915    0.18995   -0.30351
 57 Cl   -0.12690   -0.00584    0.04800
 58 Cl    0.14092   -0.00863    0.05436
 59 Cl    0.00050    0.02403    0.11841

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.823946    1.815192    9.955206    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.522861    0.501708   11.836454    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.169844    0.542592   11.807033    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.869079    1.835521   13.682799    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581281    0.520637   15.561689    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187066    0.530020   15.543718    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906365    1.827759   17.450368    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574641    0.518842   19.284498    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.193287    0.539172   19.274952    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.567403    3.150307   11.776876    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580661    3.134796   15.559174    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567030    3.190295   19.289762    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.054992    1.833332    9.934103    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.785841    0.543595   11.815343    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119215    1.842497   13.697079    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808931    0.527303   15.553113    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120635    1.836283   17.396708    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.804913    0.530837   19.242648    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.425704    1.800987    9.956461    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.574294    4.489213    9.949748    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.165180    3.148683   11.813902    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.850013    3.146617   11.800858    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.491079    1.848139   13.693380    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.507370    4.446074   13.679289    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196460    3.149551   15.565812    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809257    3.145669   15.540475    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496777    1.839313   17.438690    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.511033    4.463460   17.435169    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.236740    3.101719   19.318951    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.818144    3.126527   19.228396    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.959611    4.446007    9.950668    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.872276    7.061492    9.937048    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.625174    5.796285   11.829210    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.211494    5.754471   11.813298    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879036    4.446443   13.696155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887345    7.064857   13.722777    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582722    5.760213   15.570741    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187076    5.745199   15.564300    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.877487    4.423525   17.449188    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.895425    7.069317   17.456174    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564532    5.774372   19.221983    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.167487    5.803809   19.312549    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.161697    4.445079    9.934719    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.091333    7.094491   10.003729    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.839744    5.742752   11.802489    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.137830    4.468557   13.694562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109935    7.071711   13.691605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804088    5.756190   15.558840    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.121256    4.445828   17.430507    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108842    7.076214   17.386850    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.821357    5.710386   19.266198    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.513457    7.046869   10.009452    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507354    7.059788   13.695706    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478871    7.067613   17.445195    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.169312    4.459484   21.205478    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.535995    3.128596    8.048276    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.632394    5.511139    8.189899    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.067875    1.844235   21.110631    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.482176    7.053642   21.086825    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.239506    0.660090    8.181491    ( 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 18:30:31 -4310.599672  -1.95
iter:   2 18:31:18 -4309.804180  -2.69  -2.24
iter:   3 18:32:06 -4309.755616  -3.29  -2.59
iter:   4 18:32:58 -4309.595761c -3.84  -2.54
iter:   5 18:33:53 -4309.573805c -3.41  -2.88
iter:   6 18:34:47 -4309.560523c -4.16  -3.15
iter:   7 18:35:42 -4309.561431c -4.47  -3.35
iter:   8 18:36:34 -4309.559716c -4.69  -3.43
iter:   9 18:37:26 -4309.559280c -5.63  -3.69
iter:  10 18:38:14 -4309.559098c -4.89  -3.73
iter:  11 18:39:14 -4309.558724c -5.90  -3.81
iter:  12 18:40:21 -4309.558364c -5.61  -3.98
iter:  13 18:41:19 -4309.558414c -5.94  -4.13c
iter:  14 18:42:13 -4309.558379c -6.66  -4.29c
iter:  15 18:42:59 -4309.558311c -6.54  -4.38c
iter:  16 18:43:47 -4309.558325c -6.59  -4.52c
iter:  17 18:44:34 -4309.558316c -7.42c -4.65c

Converged after 17 iterations.

Dipole moment: (-17.532558, -29.522351, -0.080898) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +434.906046
Potential:     -476.228236
External:        +0.000000
XC:            -4267.083835
Entropy (-ST):   -0.608682
Local:           -0.847950
--------------------------
Free energy:   -4309.862656
Extrapolated:  -4309.558316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.86383    1.94902
  0   317     -0.64669    1.62679
  0   318     -0.50574    1.03133
  0   319     -0.47826    0.89435

  1   316     -0.82627    1.92663
  1   317     -0.71497    1.79228
  1   318     -0.54773    1.23672
  1   319     -0.51742    1.08949


Fermi level: -0.49947

No gap

Forces in eV/Ang:
  0 Cu    0.04443    0.00659    0.07617
  1 Cu    0.06053    0.03566    0.08003
  2 Cu    0.00525   -0.00717   -0.00542
  3 Cu    0.01202   -0.03293    0.02331
  4 Cu    0.00479    0.01011    0.00305
  5 Cu   -0.00953    0.00385    0.01748
  6 Cu    0.00025    0.02472    0.03589
  7 Cu    0.00016   -0.05339   -0.01705
  8 Cu   -0.01140    0.02908   -0.02277
  9 Cu    0.02821   -0.01414    0.07481
 10 Cu    0.00297    0.00994   -0.02025
 11 Cu    0.04717    0.02572   -0.00917
 12 Cu   -0.01895    0.04684    0.10857
 13 Cu   -0.00067    0.00658   -0.03897
 14 Cu   -0.02750   -0.00831   -0.04062
 15 Cu   -0.01344    0.01030   -0.02641
 16 Cu   -0.00000   -0.03477   -0.03267
 17 Cu    0.01099   -0.01207   -0.01724
 18 Cu    0.03432   -0.02951   -0.01594
 19 Cu   -0.09507    0.01776   -0.00638
 20 Cu    0.00752   -0.00582   -0.08680
 21 Cu   -0.04051   -0.02270   -0.02639
 22 Cu    0.01074   -0.00443   -0.03386
 23 Cu   -0.00118    0.00107   -0.01393
 24 Cu    0.00031   -0.00865   -0.02769
 25 Cu   -0.00422    0.01518    0.01380
 26 Cu   -0.02623    0.00200   -0.00891
 27 Cu   -0.00799    0.01038    0.00101
 28 Cu    0.00268    0.01372   -0.02659
 29 Cu    0.00716   -0.00381   -0.04518
 30 Cu   -0.02767   -0.03880    0.06132
 31 Cu    0.02022    0.01128   -0.03509
 32 Cu   -0.04897   -0.07635    0.07908
 33 Cu    0.00195   -0.03458   -0.03382
 34 Cu    0.04516   -0.00710   -0.01179
 35 Cu   -0.00449    0.01900   -0.06687
 36 Cu   -0.00005   -0.00469   -0.03113
 37 Cu    0.01395    0.00968   -0.03322
 38 Cu   -0.00635    0.03546   -0.02811
 39 Cu    0.00615   -0.01718   -0.04883
 40 Cu    0.01599    0.01602   -0.02932
 41 Cu   -0.03261   -0.00879   -0.01521
 42 Cu   -0.01392    0.04311    0.07956
 43 Cu   -0.03488   -0.04217    0.01463
 44 Cu   -0.04797    0.00648   -0.00190
 45 Cu   -0.02431   -0.01858    0.00054
 46 Cu    0.01658    0.00087   -0.02429
 47 Cu    0.00526    0.01883    0.01166
 48 Cu    0.01370    0.00392   -0.01503
 49 Cu    0.01849    0.00555   -0.01971
 50 Cu   -0.03856   -0.01670   -0.00048
 51 Cu    0.04251    0.01371    0.00655
 52 Cu   -0.01704    0.02061    0.00355
 53 Cu   -0.00244   -0.00426    0.02991
 54 Cl    0.00552   -0.01240   -0.03181
 55 Cl   -0.00024    0.01580   -0.02060
 56 Cl   -0.03329   -0.01674    0.09859
 57 Cl   -0.09596   -0.00796    0.03940
 58 Cl    0.11018   -0.00017    0.03821
 59 Cl    0.08143    0.04990    0.09712

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.829373    1.810182    9.966005    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.525205    0.503220   11.842742    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.170404    0.539045   11.811619    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.869141    1.827165   13.687074    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582421    0.521242   15.561212    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185790    0.531625   15.547048    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.903909    1.828278   17.462012    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574341    0.511291   19.290527    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192012    0.543264   19.279661    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.573512    3.149064   11.792990    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581297    3.137337   15.556950    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.573510    3.194028   19.298063    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.055872    1.845510    9.953769    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.790761    0.538810   11.800638    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114152    1.840631   13.691628    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806260    0.528549   15.547719    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.123924    1.831715   17.392382    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806295    0.529302   19.238226    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.426818    1.796701    9.952429    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.561768    4.493560    9.948393    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.166441    3.146938   11.803804    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.842962    3.145552   11.799288    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494239    1.846541   13.686244    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505955    4.448435   13.674921    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197235    3.149637   15.561207    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808316    3.148295   15.543201    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.491231    1.836898   17.435181    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.512078    4.468722   17.435527    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.239192    3.107344   19.311105    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.820451    3.123836   19.218565    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.954366    4.442873    9.952548    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.876137    7.060295    9.908678    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.623104    5.785485   11.838182    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.208188    5.753906   11.802875    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886159    4.446048   13.691003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886588    7.066927   13.711980    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583046    5.759809   15.564184    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189096    5.745126   15.557113    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.873529    4.426128   17.444363    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.898028    7.069560   17.444852    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565920    5.779194   19.214640    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.160895    5.799272   19.305634    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.155659    4.451325    9.953539    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.087100    7.094532   10.008481    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.832975    5.742847   11.806447    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.135397    4.468999   13.694417    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113074    7.070951   13.687181    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804861    5.757870   15.562771    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.123861    4.446311   17.432286    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109443    7.075440   17.383798    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816693    5.707555   19.274166    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.518056    7.043171   10.011346    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504177    7.063176   13.696346    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.480346    7.069913   17.455126    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.172866    4.458812   21.199862    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.533428    3.133558    8.051017    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.599913    5.489666    8.190860    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.105023    1.841978   21.120713    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.520882    7.053772   21.095958    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.282739    0.689672    8.201548    ( 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 18:45:50 -4310.247110  -2.65
iter:   2 18:46:41 -4310.375664  -2.67  -2.34
iter:   3 18:47:33 -4309.601490  -3.38  -2.34
iter:   4 18:48:26 -4309.591808  -4.39  -3.06
iter:   5 18:49:21 -4309.588195c -4.60  -3.23
iter:   6 18:50:13 -4309.587548c -5.25  -3.47
iter:   7 18:51:00 -4309.587439c -4.88  -3.57
iter:   8 18:51:54 -4309.587470c -5.83  -3.75
iter:   9 18:52:52 -4309.586783c -5.76  -3.91
iter:  10 18:53:40 -4309.586666c -5.73  -4.00c
iter:  11 18:54:28 -4309.586604c -6.53  -4.10c
iter:  12 18:55:20 -4309.586592c -6.97  -4.28c
iter:  13 18:56:07 -4309.586591c -7.26  -4.46c
iter:  14 18:56:59 -4309.586583c -6.74  -4.58c
iter:  15 18:57:52 -4309.586574c -7.72c -4.69c

Converged after 15 iterations.

Dipole moment: (-19.346089, -29.004729, -0.099727) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +434.919831
Potential:     -476.245618
External:        +0.000000
XC:            -4267.108944
Entropy (-ST):   -0.609180
Local:           -0.847254
--------------------------
Free energy:   -4309.891164
Extrapolated:  -4309.586574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.86296    1.94862
  0   317     -0.64739    1.62912
  0   318     -0.50622    1.03412
  0   319     -0.47838    0.89530

  1   316     -0.82641    1.92678
  1   317     -0.71488    1.79225
  1   318     -0.54527    1.22544
  1   319     -0.51511    1.07844


Fermi level: -0.49939

No gap

Forces in eV/Ang:
  0 Cu    0.03660    0.02754    0.06271
  1 Cu    0.05086    0.00641    0.03217
  2 Cu    0.01883    0.00953   -0.01511
  3 Cu    0.02444    0.01574    0.00561
  4 Cu   -0.00306    0.00761    0.00175
  5 Cu   -0.00532   -0.00566    0.00120
  6 Cu   -0.00455    0.03273   -0.01029
  7 Cu   -0.01882   -0.00004    0.01132
  8 Cu    0.01246   -0.01233    0.01279
  9 Cu   -0.00234   -0.01572    0.03293
 10 Cu    0.00011   -0.00960   -0.02929
 11 Cu    0.01646   -0.01373    0.00626
 12 Cu    0.00058    0.00787    0.06768
 13 Cu   -0.01451   -0.00362    0.00658
 14 Cu   -0.01469    0.00247   -0.01065
 15 Cu   -0.00341    0.00548   -0.01580
 16 Cu   -0.00711   -0.01396   -0.01239
 17 Cu    0.00735   -0.00600   -0.00331
 18 Cu    0.04429   -0.01902   -0.01683
 19 Cu   -0.06502   -0.00199   -0.01160
 20 Cu    0.00749   -0.01957   -0.03432
 21 Cu   -0.02557   -0.00329   -0.00294
 22 Cu   -0.00502    0.00400   -0.01087
 23 Cu    0.00636   -0.01365   -0.00048
 24 Cu   -0.00571   -0.01443   -0.00257
 25 Cu   -0.00061    0.00491   -0.00320
 26 Cu    0.00335    0.01449   -0.00459
 27 Cu   -0.01381   -0.00919   -0.01469
 28 Cu    0.00129   -0.00463   -0.01462
 29 Cu    0.01431   -0.00852   -0.02210
 30 Cu   -0.05090   -0.02793    0.04720
 31 Cu    0.00007    0.01182    0.05740
 32 Cu   -0.03214   -0.01151    0.00512
 33 Cu   -0.00598   -0.01519   -0.00589
 34 Cu    0.02516   -0.01635    0.01499
 35 Cu   -0.00269    0.00887   -0.01979
 36 Cu    0.00256    0.00091   -0.02439
 37 Cu    0.01238    0.01938   -0.00274
 38 Cu    0.01150    0.01886   -0.02738
 39 Cu   -0.00408   -0.01698   -0.01927
 40 Cu   -0.00418    0.00932   -0.00290
 41 Cu   -0.01749    0.00675   -0.00633
 42 Cu   -0.01879    0.02442    0.05925
 43 Cu   -0.00470   -0.05457    0.00633
 44 Cu   -0.03960    0.00491   -0.00010
 45 Cu   -0.02487   -0.03113    0.01122
 46 Cu   -0.00634    0.01190   -0.00444
 47 Cu    0.00048    0.02386   -0.01586
 48 Cu    0.00519   -0.00116   -0.02114
 49 Cu    0.01110    0.01111   -0.00226
 50 Cu   -0.01136    0.01982    0.01388
 51 Cu    0.02329    0.03061    0.00163
 52 Cu    0.00237   -0.01226    0.00282
 53 Cu   -0.00179   -0.00777   -0.00701
 54 Cl    0.00375   -0.01056   -0.01369
 55 Cl   -0.00386    0.01194   -0.02831
 56 Cl    0.00592    0.01426    0.07498
 57 Cl   -0.08309   -0.00642   -0.06121
 58 Cl    0.09767    0.00151   -0.05675
 59 Cl    0.06088    0.02219    0.04706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.838921    1.816226    9.972391    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.533220    0.511569   11.855517    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.170647    0.535131   11.808669    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.871698    1.823178   13.691669    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581368    0.522295   15.561116    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186216    0.534471   15.550737    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902291    1.833710   17.466491    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574788    0.505684   19.290934    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189607    0.543816   19.278005    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.577768    3.143654   11.803745    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582756    3.140075   15.555168    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.582949    3.191936   19.298301    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.054204    1.848675    9.971373    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.789284    0.533760   11.791004    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107128    1.844797   13.688476    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802926    0.530542   15.537147    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120523    1.824825   17.387506    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807933    0.527370   19.247813    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.430948    1.789299    9.941818    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.542115    4.496610    9.938265    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.167744    3.141643   11.786454    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.835700    3.144582   11.789676    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494676    1.847813   13.674674    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509308    4.448960   13.665580    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199820    3.150323   15.557511    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806400    3.152013   15.544750    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.491408    1.836747   17.434472    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.509958    4.470851   17.437274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.241676    3.111526   19.307416    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.824884    3.122282   19.214837    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.945595    4.448812    9.956759    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879854    7.060260    9.937113    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.615727    5.770666   11.852063    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209930    5.754594   11.798080    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.895832    4.439440   13.685455    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885962    7.070667   13.699897    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584937    5.759576   15.552971    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191551    5.745430   15.546754    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.872869    4.433533   17.440139    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.896900    7.067192   17.435606    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565129    5.783180   19.215100    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.153273    5.795994   19.306796    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.143165    4.444883    9.973529    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.086046    7.086603   10.006516    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.824960    5.743644   11.802953    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.130964    4.465776   13.693387    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111476    7.071495   13.683010    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805458    5.760510   15.565907    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.126710    4.446814   17.432082    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116015    7.076962   17.379885    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809330    5.711233   19.276303    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.521739    7.043254   10.006590    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504861    7.065873   13.698658    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.479431    7.068267   17.458602    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.177724    4.454460   21.202958    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.530238    3.135453    8.042349    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.507871    5.512322    8.223793    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.181072    1.840942   21.108292    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.603560    7.053669   21.083212    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.392136    0.684812    8.247731    ( 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 18:59:16 -4311.292431  -2.29
iter:   2 19:00:11 -4311.705941  -2.25  -2.13
iter:   3 19:01:01 -4309.644053  -2.97  -2.12
iter:   4 19:01:48 -4309.629268  -4.33  -2.88
iter:   5 19:02:36 -4309.615980c -3.90  -2.98
iter:   6 19:03:45 -4309.613882c -4.61  -3.30
iter:   7 19:04:43 -4309.613246c -4.71  -3.37
iter:   8 19:05:37 -4309.613453c -4.84  -3.43
iter:   9 19:06:23 -4309.612379c -5.80  -3.67
iter:  10 19:07:08 -4309.611409c -5.25  -3.80
iter:  11 19:07:54 -4309.611410c -5.65  -3.92
iter:  12 19:08:40 -4309.611403c -6.68  -4.08c
iter:  13 19:09:28 -4309.611303c -6.18  -4.12c
iter:  14 19:10:18 -4309.611290c -7.51c -4.34c

Converged after 14 iterations.

Dipole moment: (-22.281647, -29.164386, -0.108734) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +436.192446
Potential:     -477.225727
External:        +0.000000
XC:            -4267.440374
Entropy (-ST):   -0.609902
Local:           -0.832685
--------------------------
Free energy:   -4309.916241
Extrapolated:  -4309.611290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.83967    1.94811
  0   317     -0.62339    1.62388
  0   318     -0.48572    1.04295
  0   319     -0.45796    0.90448

  1   316     -0.81276    1.93263
  1   317     -0.69366    1.79419
  1   318     -0.51215    1.17338
  1   319     -0.47878    1.00830


Fermi level: -0.47712

No gap

Forces in eV/Ang:
  0 Cu    0.04015    0.08026    0.08894
  1 Cu    0.03950   -0.01870    0.00809
  2 Cu    0.04157    0.00603   -0.00960
  3 Cu    0.03139    0.03797   -0.01280
  4 Cu   -0.00124    0.00445   -0.01111
  5 Cu   -0.00915   -0.01005   -0.01858
  6 Cu   -0.00803    0.01825   -0.03197
  7 Cu   -0.01366    0.02123    0.00865
  8 Cu    0.01290   -0.02046    0.01707
  9 Cu   -0.01801   -0.00192    0.01343
 10 Cu   -0.00436   -0.02469   -0.03615
 11 Cu   -0.00301   -0.01582   -0.00176
 12 Cu    0.04135   -0.03142    0.02598
 13 Cu   -0.02106   -0.00574    0.05082
 14 Cu    0.00059   -0.00823    0.00339
 15 Cu    0.00386    0.00054   -0.00397
 16 Cu   -0.00109    0.00165    0.00185
 17 Cu    0.00360    0.00130   -0.01644
 18 Cu    0.06695   -0.01717   -0.02640
 19 Cu   -0.04340   -0.00910   -0.01275
 20 Cu    0.00910   -0.02020    0.03365
 21 Cu   -0.03050    0.01484    0.04757
 22 Cu   -0.01608    0.00838    0.01963
 23 Cu   -0.00645   -0.02492    0.02091
 24 Cu   -0.00881   -0.01465    0.00775
 25 Cu    0.00029   -0.00219   -0.01823
 26 Cu    0.01792    0.01229    0.00078
 27 Cu   -0.00090   -0.01450   -0.02501
 28 Cu    0.00044   -0.02152   -0.00329
 29 Cu    0.01837    0.00471   -0.01237
 30 Cu   -0.08279   -0.02472    0.04511
 31 Cu   -0.00961    0.02312    0.05744
 32 Cu   -0.01890    0.02723   -0.01583
 33 Cu   -0.01372   -0.01149    0.02570
 34 Cu    0.00873   -0.00052    0.02907
 35 Cu   -0.00022   -0.00930    0.01459
 36 Cu    0.00070    0.00155   -0.01921
 37 Cu    0.01144    0.02153    0.01359
 38 Cu    0.00983    0.00461   -0.02209
 39 Cu   -0.00961   -0.00835    0.00685
 40 Cu   -0.01988   -0.01453    0.00356
 41 Cu    0.00045    0.02009   -0.00140
 42 Cu   -0.03913   -0.03155    0.07081
 43 Cu    0.02411   -0.04040   -0.00763
 44 Cu   -0.04354    0.01592    0.01512
 45 Cu   -0.01832   -0.02264    0.01194
 46 Cu   -0.01370    0.01114    0.00107
 47 Cu   -0.00123    0.02155   -0.03977
 48 Cu   -0.00165    0.00004   -0.01520
 49 Cu   -0.00306    0.01369    0.00877
 50 Cu    0.00169    0.01984   -0.00055
 51 Cu    0.00004    0.02642    0.00149
 52 Cu    0.00489   -0.03106   -0.00655
 53 Cu    0.00117    0.00251   -0.02016
 54 Cl    0.00057   -0.00435   -0.00218
 55 Cl   -0.00518    0.00081   -0.03957
 56 Cl    0.12010    0.05363   -0.00816
 57 Cl   -0.04055   -0.00780   -0.10716
 58 Cl    0.05174    0.00893   -0.09575
 59 Cl   -0.09508   -0.02371   -0.03976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.852035    1.825409    9.990278    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.544613    0.515813   11.865807    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.177036    0.534278   11.807963    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876977    1.823274   13.696530    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579829    0.523395   15.558750    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186454    0.535330   15.552682    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900760    1.839440   17.462366    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.572379    0.502565   19.285837    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.190506    0.543075   19.273226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.578856    3.138358   11.818462    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582995    3.141041   15.550935    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.586659    3.191037   19.292198    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.063545    1.852426    9.990230    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787940    0.529764   11.790854    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.103014    1.847155   13.687399    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801177    0.531585   15.528526    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117282    1.820852   17.382407    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809329    0.526106   19.248069    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.440396    1.780894    9.931216    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.523722    4.501221    9.929350    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.172280    3.137903   11.781424    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.824968    3.142518   11.790152    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493874    1.848283   13.670060    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.511188    4.448170   13.662368    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201280    3.150523   15.554004    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804071    3.153307   15.544206    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.491570    1.837356   17.433360    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.506996    4.470762   17.434736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243109    3.112656   19.304307    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.827970    3.121186   19.208243    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.926089    4.444336    9.973821    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881408    7.060316    9.960725    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.605773    5.762193   11.862922    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209598    5.754791   11.800053    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.901967    4.434358   13.683406    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885541    7.072747   13.692071    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586699    5.760154   15.541692    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193526    5.747581   15.538417    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.874158    4.439706   17.432749    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.896159    7.064898   17.428424    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564199    5.784858   19.212736    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.147918    5.795588   19.306960    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.132980    4.443392    9.994527    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.086340    7.072690   10.009606    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.812955    5.744345   11.803796    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.124877    4.461458   13.695634    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107954    7.072156   13.680954    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805496    5.762876   15.565236    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.128250    4.447522   17.428536    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.121413    7.077971   17.376573    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.806541    5.713307   19.273100    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.526138    7.050221   10.007821    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506717    7.066256   13.701190    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478300    7.066666   17.455183    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.176502    4.451552   21.203627    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.531758    3.137921    8.035142    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.557294    5.520290    8.242518    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.179654    1.840194   21.094655    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.605580    7.052873   21.072224    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.358427    0.690234    8.262575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:11:39 -4310.069867  -2.59
iter:   2 19:12:30 -4309.922508  -2.96  -2.43
iter:   3 19:13:15 -4309.644419  -3.65  -2.55
iter:   4 19:14:00 -4309.627265c -4.75  -2.95
iter:   5 19:14:46 -4309.623851c -4.38  -3.20
iter:   6 19:15:33 -4309.622589c -5.09  -3.53
iter:   7 19:16:23 -4309.622657c -5.56  -3.71
iter:   8 19:17:07 -4309.622608c -5.38  -3.78
iter:   9 19:17:59 -4309.622526c -6.54  -4.01c
iter:  10 19:18:48 -4309.622392c -5.99  -4.13c
iter:  11 19:19:42 -4309.622349c -6.37  -4.23c
iter:  12 19:20:35 -4309.622310c -6.27  -4.47c
iter:  13 19:21:26 -4309.622309c -7.28  -4.72c
iter:  14 19:22:12 -4309.622303c -7.96c -4.75c

Converged after 14 iterations.

Dipole moment: (-22.153798, -29.169462, -0.094642) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +437.773758
Potential:     -478.462423
External:        +0.000000
XC:            -4267.794548
Entropy (-ST):   -0.609952
Local:           -0.834114
--------------------------
Free energy:   -4309.927279
Extrapolated:  -4309.622303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.83783    1.94803
  0   317     -0.62315    1.62829
  0   318     -0.48228    1.03424
  0   319     -0.45862    0.91615

  1   316     -0.80526    1.92874
  1   317     -0.68755    1.78590
  1   318     -0.51162    1.17899
  1   319     -0.47759    1.01079


Fermi level: -0.47543

No gap

Forces in eV/Ang:
  0 Cu   -0.00712    0.02598    0.01085
  1 Cu    0.01251   -0.04261   -0.00850
  2 Cu    0.04693    0.00413   -0.00175
  3 Cu    0.02306    0.02625   -0.02040
  4 Cu    0.00045    0.00215   -0.01148
  5 Cu   -0.00724   -0.01179   -0.01365
  6 Cu   -0.00347   -0.00686   -0.02624
  7 Cu    0.00667    0.01721   -0.01650
  8 Cu   -0.00352   -0.00050   -0.00639
  9 Cu   -0.03882    0.01799    0.00437
 10 Cu   -0.01184   -0.02615   -0.01806
 11 Cu   -0.00157    0.00182   -0.02024
 12 Cu    0.04222   -0.03733   -0.00365
 13 Cu   -0.00938    0.00642    0.06280
 14 Cu    0.01652   -0.02457    0.01018
 15 Cu    0.00552   -0.00294    0.02188
 16 Cu    0.01108    0.01669   -0.00042
 17 Cu    0.00038    0.00596   -0.02052
 18 Cu    0.06772    0.00359   -0.02305
 19 Cu   -0.01171   -0.02962   -0.00545
 20 Cu    0.00977    0.00998    0.05633
 21 Cu   -0.00920    0.01136    0.03767
 22 Cu   -0.01801    0.00340    0.05014
 23 Cu   -0.01703   -0.02258    0.04495
 24 Cu   -0.00757   -0.00916    0.02612
 25 Cu    0.00515   -0.00937   -0.00672
 26 Cu    0.01378    0.00810   -0.01122
 27 Cu    0.01266   -0.00672   -0.02382
 28 Cu   -0.00152   -0.02031   -0.00504
 29 Cu    0.01314    0.01455   -0.00520
 30 Cu   -0.04586   -0.02161    0.03326
 31 Cu   -0.00586    0.02359    0.01806
 32 Cu   -0.00164    0.05549   -0.01705
 33 Cu   -0.02611   -0.01690    0.02802
 34 Cu   -0.01480    0.02088    0.03479
 35 Cu    0.00066   -0.01863    0.03188
 36 Cu   -0.00716    0.00221    0.00454
 37 Cu    0.00507    0.01281    0.03239
 38 Cu    0.00170   -0.01467   -0.00871
 39 Cu   -0.00642   -0.00047    0.01323
 40 Cu   -0.02292   -0.02770    0.00438
 41 Cu    0.01577    0.01520   -0.00889
 42 Cu   -0.02891   -0.01215    0.00294
 43 Cu    0.03243   -0.01554   -0.01208
 44 Cu   -0.02457    0.00539    0.02174
 45 Cu   -0.00588   -0.00096    0.00677
 46 Cu   -0.01273    0.00303    0.01182
 47 Cu    0.00517    0.00998   -0.02794
 48 Cu   -0.00465    0.00150   -0.02691
 49 Cu   -0.02019    0.00797    0.00001
 50 Cu   -0.00491   -0.00150   -0.02537
 51 Cu   -0.02398    0.03487   -0.01390
 52 Cu    0.00346   -0.02684   -0.00957
 53 Cu    0.00368    0.01738   -0.01393
 54 Cl    0.00419   -0.00448   -0.01721
 55 Cl   -0.00173   -0.00293    0.00453
 56 Cl    0.00325    0.04165   -0.00628
 57 Cl   -0.08306   -0.00249   -0.05105
 58 Cl    0.09527    0.00533   -0.04456
 59 Cl    0.02489   -0.01274   -0.04245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.860186    1.839780   10.002108    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.555806    0.516624   11.875639    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185481    0.533315   11.804063    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883448    1.826756   13.696165    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579156    0.524835   15.556724    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185257    0.534826   15.552077    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900055    1.843624   17.457600    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.573340    0.501478   19.278898    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188695    0.543074   19.267017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.575519    3.136932   11.825534    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582101    3.138259   15.545779    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.591799    3.190200   19.283802    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.070297    1.845829   10.000026    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.783223    0.529472   11.798974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.101351    1.846209   13.686484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800297    0.532466   15.525095    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115239    1.818455   17.379161    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810589    0.525663   19.250238    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.456406    1.775486    9.920822    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.507255    4.499218    9.921735    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.175429    3.135415   11.779756    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817141    3.143035   11.791776    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.490740    1.850029   13.671194    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.510871    4.443918   13.664307    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201336    3.148857   15.554786    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803462    3.154102   15.543166    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.494388    1.839490   17.432674    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.506464    4.469177   17.431657    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243295    3.110003   19.303185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.832471    3.123584   19.205601    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.909787    4.443906    9.984769    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882363    7.065654    9.992181    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.597545    5.760230   11.871230    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.208477    5.750839   11.804757    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.906175    4.433141   13.686518    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885277    7.072419   13.689245    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586820    5.760189   15.535020    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.196076    5.750799   15.536832    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.875422    4.444018   17.428232    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.893735    7.062114   17.426341    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560484    5.781709   19.214213    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.146323    5.797915   19.308623    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.121274    4.435213   10.009368    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.090508    7.061526   10.006037    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.802250    5.746874   11.803930    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120171    4.457446   13.696362    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.104780    7.073331   13.679920    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806419    5.766740   15.561006    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129007    4.448254   17.423130    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.123751    7.080959   17.374588    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.801430    5.715436   19.266114    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.526077    7.058139   10.003802    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507760    7.063543   13.700949    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.477483    7.066746   17.452245    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.177855    4.447916   21.203747    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.531177    3.137569    8.026390    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.541401    5.547960    8.265978    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.216097    1.839416   21.075203    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.647745    7.053758   21.054699    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.386762    0.675408    8.277548    ( 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 19:23:24 -4309.820306  -2.72
iter:   2 19:24:19 -4309.714431  -3.40  -2.61
iter:   3 19:25:11 -4309.655759c -4.06  -2.83
iter:   4 19:26:07 -4309.641246c -4.90  -3.00
iter:   5 19:26:57 -4309.637800c -4.37  -3.23
iter:   6 19:27:49 -4309.636920c -5.12  -3.55
iter:   7 19:28:49 -4309.637080c -5.74  -3.72
iter:   8 19:29:51 -4309.636929c -5.54  -3.80
iter:   9 19:30:45 -4309.636887c -6.66  -4.11c
iter:  10 19:31:35 -4309.636826c -5.97  -4.18c
iter:  11 19:32:21 -4309.636784c -6.53  -4.29c
iter:  12 19:33:12 -4309.636749c -6.54  -4.53c
iter:  13 19:34:04 -4309.636746c -7.37  -4.69c
iter:  14 19:34:53 -4309.636743c -8.10c -4.78c

Converged after 14 iterations.

Dipole moment: (-22.904847, -29.447584, -0.084012) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +439.121018
Potential:     -479.507577
External:        +0.000000
XC:            -4268.117656
Entropy (-ST):   -0.610199
Local:           -0.827429
--------------------------
Free energy:   -4309.941843
Extrapolated:  -4309.636743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.82649    1.94815
  0   317     -0.61026    1.62430
  0   318     -0.47141    1.03774
  0   319     -0.44996    0.93066

  1   316     -0.79704    1.93101
  1   317     -0.67366    1.78144
  1   318     -0.49586    1.15870
  1   319     -0.45812    0.97134


Fermi level: -0.46385

No gap

Forces in eV/Ang:
  0 Cu   -0.01511   -0.00772   -0.01687
  1 Cu   -0.00967   -0.03954   -0.01692
  2 Cu    0.03711   -0.00061   -0.00346
  3 Cu    0.00287    0.00176   -0.02116
  4 Cu    0.00389   -0.00587   -0.01816
  5 Cu   -0.00483   -0.00615   -0.00986
  6 Cu    0.00152   -0.02293   -0.02195
  7 Cu    0.01854    0.01982   -0.02337
  8 Cu   -0.00937    0.00236   -0.01375
  9 Cu   -0.03278    0.02334    0.01248
 10 Cu   -0.00970   -0.01299   -0.00325
 11 Cu   -0.00459    0.00348   -0.02344
 12 Cu    0.05246   -0.02622    0.00123
 13 Cu    0.01341    0.01740    0.04615
 14 Cu    0.01932   -0.02713    0.01407
 15 Cu    0.00531   -0.00904    0.02416
 16 Cu    0.01713    0.02061   -0.00397
 17 Cu   -0.00434    0.00715   -0.01641
 18 Cu    0.04208    0.00506   -0.00454
 19 Cu    0.00487   -0.01464    0.01067
 20 Cu    0.00818    0.02118    0.06431
 21 Cu   -0.00053   -0.00196    0.03258
 22 Cu   -0.00262   -0.00683    0.05712
 23 Cu   -0.02145   -0.00491    0.04587
 24 Cu   -0.00801    0.00382    0.03062
 25 Cu    0.00814   -0.01195   -0.00177
 26 Cu    0.00690   -0.00191   -0.01501
 27 Cu    0.01545    0.00391   -0.01626
 28 Cu    0.00426   -0.00565   -0.00942
 29 Cu    0.00517    0.01530    0.00115
 30 Cu   -0.02882    0.00104    0.03362
 31 Cu   -0.00162    0.00577   -0.02420
 32 Cu    0.00462    0.04719   -0.00292
 33 Cu   -0.02345   -0.01135    0.01796
 34 Cu   -0.03578    0.02689    0.02258
 35 Cu    0.00194   -0.01828    0.04064
 36 Cu   -0.00931    0.00079    0.01736
 37 Cu   -0.00348   -0.00028    0.03094
 38 Cu   -0.00553   -0.02189    0.00222
 39 Cu   -0.00515    0.00783    0.01205
 40 Cu   -0.01879   -0.02381    0.00015
 41 Cu    0.01719   -0.00029   -0.01463
 42 Cu   -0.02900   -0.01561   -0.02107
 43 Cu    0.02251    0.01329   -0.00583
 44 Cu   -0.01186   -0.00066    0.00940
 45 Cu    0.00402    0.01879   -0.00043
 46 Cu   -0.00711   -0.00385    0.02182
 47 Cu    0.00501   -0.00667   -0.00898
 48 Cu   -0.00297    0.00428   -0.02804
 49 Cu   -0.02466   -0.00221   -0.00859
 50 Cu   -0.00190   -0.00344   -0.03014
 51 Cu   -0.02598    0.01347   -0.00797
 52 Cu   -0.00072   -0.00947   -0.00486
 53 Cu    0.00300    0.01784   -0.01428
 54 Cl    0.00419   -0.00252   -0.01989
 55 Cl    0.00007   -0.00334    0.02008
 56 Cl   -0.00526    0.04435   -0.04030
 57 Cl   -0.09525    0.00176   -0.03006
 58 Cl    0.10316    0.00215   -0.03182
 59 Cl    0.02407   -0.01660   -0.05354

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.892789    1.897264   10.049429    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.600579    0.519866   11.914966    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.219260    0.529460   11.788462    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.909334    1.840681   13.694707    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576460    0.530595   15.548617    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.180466    0.532813   15.549656    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.897235    1.860362   17.438538    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.577185    0.497130   19.251140    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.181451    0.543070   19.242182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.562171    3.131230   11.853819    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578528    3.127134   15.525155    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.612360    3.186854   19.250221    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.097305    1.819437   10.039208    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.764354    0.528301   11.831457    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.094700    1.842422   13.682823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.796779    0.535991   15.511372    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.107064    1.808870   17.366178    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.815627    0.523889   19.258916    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.520445    1.753850    9.879247    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.441391    4.491204    9.891276    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188024    3.125466   11.773085    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.785831    3.145106   11.798272    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.478204    1.857014   13.675730    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509602    4.426907   13.672061    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201559    3.142191   15.557912    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801025    3.157281   15.539005    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505659    1.848028   17.429931    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504336    4.462834   17.419340    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244042    3.099391   19.298698    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.850477    3.133179   19.195034    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.844577    4.442186   10.028561    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.886180    7.087007   10.118003    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.564632    5.752380   11.904463    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.203997    5.735031   11.823575    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.923006    4.428269   13.698968    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884222    7.071109   13.677940    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587305    5.760327   15.508336    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.206275    5.763671   15.530493    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880479    4.461263   17.410167    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884036    7.050981   17.418009    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.545626    5.769112   19.220123    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.139943    5.807222   19.315275    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.074447    4.402497   10.068731    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.107182    7.016871    9.991763    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.759427    5.756994   11.804463    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101349    4.441401   13.699271    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.092082    7.078028   13.675782    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810110    5.782200   15.544086    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132034    4.451184   17.401506    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.133101    7.092910   17.366647    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.780984    5.723949   19.238168    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.525834    7.089810    9.987727    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.511936    7.052687   13.699987    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.474212    7.067063   17.440493    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.183266    4.433370   21.204227    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.528853    3.136161    7.991380    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.477827    5.658640    8.359819    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.361868    1.836306   20.997399    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.816407    7.057300   20.984599    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.500100    0.616105    8.337442    ( 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 19:36:13 -4312.766941  -1.50
iter:   2 19:37:05 -4310.998878  -2.15  -2.00
iter:   3 19:37:59 -4309.898362  -2.83  -2.20
iter:   4 19:38:42 -4309.676935  -3.68  -2.40
iter:   5 19:39:34 -4309.618841c -3.15  -2.63
iter:   6 19:40:22 -4309.609748c -4.10  -2.96
iter:   7 19:41:08 -4309.608369c -4.08  -3.06
iter:   8 19:41:54 -4309.609885c -4.76  -3.19
iter:   9 19:42:42 -4309.604850c -4.48  -3.33
iter:  10 19:43:37 -4309.604566c -5.03  -3.56
iter:  11 19:44:23 -4309.604105c -5.96  -3.62
iter:  12 19:45:24 -4309.603865c -5.87  -3.69
iter:  13 19:46:24 -4309.603678c -5.44  -3.75
iter:  14 19:47:19 -4309.603576c -6.62  -4.04c
iter:  15 19:48:06 -4309.603528c -6.17  -4.13c
iter:  16 19:48:46 -4309.603538c -6.69  -4.24c
iter:  17 19:49:28 -4309.603543c -6.77  -4.45c
iter:  18 19:50:10 -4309.603528c -7.63c -4.58c

Converged after 18 iterations.

Dipole moment: (-22.840831, -30.619861, -0.043827) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +445.063961
Potential:     -484.040895
External:        +0.000000
XC:            -4269.516412
Entropy (-ST):   -0.609816
Local:           -0.805276
--------------------------
Free energy:   -4309.908436
Extrapolated:  -4309.603528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.78396    1.94957
  0   317     -0.56341    1.61979
  0   318     -0.43149    1.06495
  0   319     -0.41614    0.98830

  1   316     -0.76846    1.94136
  1   317     -0.61835    1.76132
  1   318     -0.44028    1.10858
  1   319     -0.38213    0.82021


Fermi level: -0.41848

No gap

Forces in eV/Ang:
  0 Cu   -0.06615   -0.17452   -0.15882
  1 Cu   -0.07288   -0.01860   -0.05382
  2 Cu   -0.01443   -0.02649   -0.01167
  3 Cu   -0.08027   -0.09084   -0.01957
  4 Cu    0.01451   -0.03907   -0.04521
  5 Cu    0.00626    0.01586    0.00740
  6 Cu    0.02074   -0.08675   -0.00272
  7 Cu    0.07415    0.03762   -0.04439
  8 Cu   -0.04045    0.00525   -0.04068
  9 Cu   -0.00823    0.04063    0.05202
 10 Cu   -0.00407    0.04184    0.05554
 11 Cu   -0.01633    0.00693   -0.03289
 12 Cu    0.09206    0.04061    0.03159
 13 Cu    0.09122    0.07526   -0.02166
 14 Cu    0.02833   -0.03615    0.03614
 15 Cu    0.00434   -0.03425    0.03806
 16 Cu    0.04124    0.03250   -0.02460
 17 Cu   -0.02140    0.01241   -0.01319
 18 Cu   -0.05389    0.02081    0.05973
 19 Cu    0.05092    0.02695    0.06395
 20 Cu    0.01567    0.09941    0.12979
 21 Cu    0.02496   -0.07678    0.02772
 22 Cu    0.06188   -0.05244    0.08662
 23 Cu   -0.03730    0.07261    0.05096
 24 Cu   -0.00653    0.05675    0.04847
 25 Cu    0.02110   -0.02749    0.02601
 26 Cu   -0.02274   -0.04342   -0.03499
 27 Cu    0.02733    0.04367    0.01191
 28 Cu    0.02141    0.05100   -0.02356
 29 Cu   -0.02727    0.03011    0.02264
 30 Cu    0.04302    0.10243    0.02900
 31 Cu    0.01703   -0.07948   -0.18859
 32 Cu    0.01973    0.00569    0.05306
 33 Cu   -0.01291   -0.00876   -0.01765
 34 Cu   -0.11842    0.04904   -0.02388
 35 Cu    0.00949   -0.01606    0.07233
 36 Cu   -0.01838   -0.00284    0.07123
 37 Cu   -0.04027   -0.04972    0.02580
 38 Cu   -0.03635   -0.04756    0.04151
 39 Cu    0.00113    0.04382   -0.00489
 40 Cu    0.00119   -0.02118   -0.02325
 41 Cu    0.02753   -0.06050   -0.03441
 42 Cu   -0.02008   -0.02150   -0.12564
 43 Cu   -0.05873    0.16769    0.07088
 44 Cu    0.04597   -0.01576   -0.03715
 45 Cu    0.03892    0.09290   -0.02166
 46 Cu    0.00898   -0.02857    0.06508
 47 Cu    0.00786   -0.07511    0.07062
 48 Cu    0.00521    0.01776   -0.03322
 49 Cu   -0.04020   -0.04152   -0.04661
 50 Cu    0.01000   -0.00432   -0.04695
 51 Cu   -0.01752   -0.08353    0.03836
 52 Cu   -0.01608    0.05608    0.02000
 53 Cu   -0.00110    0.01782   -0.01336
 54 Cl    0.00524    0.00633   -0.03619
 55 Cl   -0.00083   -0.00414    0.09532
 56 Cl    0.00084   -0.00139   -0.24375
 57 Cl   -0.12294    0.02115    0.06978
 58 Cl    0.11215   -0.01216    0.05053
 59 Cl    0.02248   -0.00949   -0.12481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.869445    1.856105   10.015547    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.568522    0.517544   11.886808    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195074    0.532220   11.799632    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890799    1.830710   13.695751    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578390    0.526471   15.554421    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183896    0.534255   15.551390    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899254    1.848378   17.452186    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574432    0.500243   19.271015    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186637    0.543073   19.259964    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.571728    3.135313   11.833566    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581087    3.135100   15.539922    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.597638    3.189250   19.274265    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.077967    1.838334   10.011153    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.777864    0.529139   11.808199    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.099462    1.845134   13.685445    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799298    0.533467   15.521198    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.112917    1.815733   17.375474    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812020    0.525159   19.252703    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.474593    1.769341    9.909015    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.488550    4.496942    9.913085    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179006    3.132590   11.777861    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.808249    3.143624   11.793621    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.487180    1.852013   13.672482    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.510511    4.439087   13.666509    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201399    3.146964   15.555674    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802770    3.155005   15.541984    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.497589    1.841915   17.431895    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505860    4.467375   17.428159    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243507    3.106989   19.301911    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837585    3.126309   19.202600    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.891268    4.443417    9.997206    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883447    7.071718   10.027913    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.588198    5.758001   11.880668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207205    5.746350   11.810101    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.910954    4.431757   13.690054    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884977    7.072047   13.686034    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586958    5.760228   15.527442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.198972    5.754455   15.535032    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.876858    4.448915   17.423102    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.890980    7.058953   17.423975    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.556265    5.778132   19.215892    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.144511    5.800558   19.310512    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.107976    4.425922   10.026226    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.095244    7.048844   10.001983    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790088    5.749748   11.804081    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114826    4.452890   13.697188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.101174    7.074665   13.678745    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807467    5.771131   15.556201    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129867    4.449086   17.416989    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126406    7.084353   17.372333    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.795623    5.717854   19.258177    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.526008    7.067133    9.999237    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.508946    7.060460   13.700676    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.476554    7.066836   17.448907    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.179392    4.443785   21.203883    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.530517    3.137169    8.016447    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.523346    5.579392    8.292628    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.257495    1.838533   21.053108    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.695643    7.054764   21.034791    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.418949    0.658566    8.294558    ( 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 19:51:15 -4311.072038  -1.78
iter:   2 19:52:03 -4310.340240  -2.47  -2.16
iter:   3 19:52:54 -4309.813425  -3.10  -2.36
iter:   4 19:53:53 -4309.690439  -4.00  -2.53
iter:   5 19:54:46 -4309.657696c -3.39  -2.73
iter:   6 19:55:44 -4309.650447c -4.16  -3.03
iter:   7 19:56:39 -4309.645554c -4.53  -3.13
iter:   8 19:57:28 -4309.645615c -5.06  -3.26
iter:   9 19:58:27 -4309.644594c -5.01  -3.38
iter:  10 19:59:27 -4309.643722c -5.12  -3.59
iter:  11 20:00:24 -4309.643323c -5.59  -3.73
iter:  12 20:01:26 -4309.643928c -5.29  -3.89
iter:  13 20:02:23 -4309.643390c -5.90  -4.12c
iter:  14 20:03:27 -4309.643282c -6.17  -4.25c
iter:  15 20:04:34 -4309.643273c -6.96  -4.34c
iter:  16 20:05:27 -4309.643253c -7.04  -4.41c
iter:  17 20:06:50 -4309.643246c -7.42c -4.53c

Converged after 17 iterations.

Dipole moment: (-23.311306, -29.770200, -0.072869) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +440.831480
Potential:     -480.854337
External:        +0.000000
XC:            -4268.489894
Entropy (-ST):   -0.610335
Local:           -0.825328
--------------------------
Free energy:   -4309.948413
Extrapolated:  -4309.643246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.81391    1.94841
  0   317     -0.59610    1.62103
  0   318     -0.45948    1.04357
  0   319     -0.44021    0.94729

  1   316     -0.78825    1.93382
  1   317     -0.65781    1.77600
  1   318     -0.47876    1.13907
  1   319     -0.43614    0.92699


Fermi level: -0.45076

No gap

Forces in eV/Ang:
  0 Cu   -0.02693   -0.04948   -0.04970
  1 Cu   -0.03068   -0.03666   -0.02610
  2 Cu    0.02506   -0.00793   -0.00129
  3 Cu   -0.02025   -0.02534   -0.02035
  4 Cu    0.00703   -0.01482   -0.02839
  5 Cu   -0.00143    0.00067   -0.00675
  6 Cu    0.00780   -0.04090   -0.01525
  7 Cu    0.03465    0.02466   -0.02762
  8 Cu   -0.01824    0.00347   -0.01911
  9 Cu   -0.02519    0.02910    0.02396
 10 Cu   -0.00728    0.00193    0.01061
 11 Cu   -0.00732    0.00318   -0.02420
 12 Cu    0.06516   -0.01130    0.00773
 13 Cu    0.03720    0.02966    0.02609
 14 Cu    0.02279   -0.02818    0.02230
 15 Cu    0.00521   -0.01590    0.02714
 16 Cu    0.02184    0.02384   -0.00910
 17 Cu   -0.00966    0.00886   -0.01294
 18 Cu    0.01477    0.00754    0.01577
 19 Cu    0.01920    0.00043    0.02844
 20 Cu    0.00711    0.03766    0.07842
 21 Cu    0.00780   -0.01948    0.03035
 22 Cu    0.01480   -0.01834    0.06427
 23 Cu   -0.02735    0.01503    0.04672
 24 Cu   -0.00764    0.01831    0.03231
 25 Cu    0.01115   -0.01637    0.00354
 26 Cu    0.00027   -0.01364   -0.02084
 27 Cu    0.02037    0.01507   -0.00780
 28 Cu    0.00967    0.00987   -0.01404
 29 Cu   -0.00402    0.01871    0.00642
 30 Cu   -0.01139    0.02850    0.03204
 31 Cu    0.00433   -0.01588   -0.06762
 32 Cu    0.00976    0.03695    0.01432
 33 Cu   -0.02007   -0.00561    0.00711
 34 Cu   -0.05959    0.03192    0.01161
 35 Cu    0.00391   -0.01785    0.05122
 36 Cu   -0.01114    0.00018    0.03127
 37 Cu   -0.01444   -0.01493    0.02688
 38 Cu   -0.01551   -0.02927    0.01402
 39 Cu   -0.00481    0.01802    0.00787
 40 Cu   -0.01372   -0.02203   -0.00622
 41 Cu    0.01994   -0.01687   -0.02040
 42 Cu   -0.02640   -0.01930   -0.04764
 43 Cu    0.00846    0.04893    0.00677
 44 Cu    0.00249   -0.00598   -0.00204
 45 Cu    0.01452    0.03952   -0.00699
 46 Cu   -0.00242   -0.00990    0.03334
 47 Cu    0.00508   -0.02537    0.01166
 48 Cu   -0.00109    0.00782   -0.02867
 49 Cu   -0.02804   -0.01270   -0.01890
 50 Cu    0.00085   -0.00259   -0.03273
 51 Cu   -0.02826   -0.01172    0.00346
 52 Cu   -0.00464    0.00986    0.00111
 53 Cu    0.00185    0.01798   -0.01287
 54 Cl    0.00516   -0.00010   -0.02801
 55 Cl    0.00165   -0.00294    0.04037
 56 Cl   -0.00369    0.02781   -0.08293
 57 Cl   -0.09095    0.01023   -0.00408
 58 Cl    0.09095   -0.00393   -0.01299
 59 Cl    0.01308   -0.00869   -0.06238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.867132    1.857853   10.017534    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.569214    0.509410   11.884576    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.202047    0.532303   11.798137    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.891964    1.832106   13.689949    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580116    0.525813   15.551398    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.181406    0.532218   15.548077    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899571    1.845213   17.450277    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.577703    0.504345   19.269961    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185032    0.543045   19.260703    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.566497    3.140676   11.835746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.579310    3.131013   15.536354    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.597811    3.189614   19.273026    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.085616    1.831240   10.011689    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.779167    0.533675   11.817151    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.102719    1.838352   13.686390    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800519    0.531964   15.527329    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117195    1.818703   17.375404    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811593    0.526290   19.247540    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.485608    1.770680    9.910200    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.486928    4.492731    9.917799    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179788    3.135335   11.789156    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807242    3.144117   11.802371    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486966    1.850879   13.683601    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505102    4.436799   13.676552    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198281    3.145612   15.561293    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805267    3.153089   15.541167    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.498745    1.842440   17.429283    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.509306    4.467419   17.424548    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243635    3.104510   19.299583    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.839493    3.129698   19.201892    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.885029    4.444422    9.998735    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882990    7.075625   10.017555    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.588695    5.767250   11.878447    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202353    5.741352   11.811666    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.905478    4.437997   13.696949    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885212    7.068430   13.693831    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584568    5.759950   15.532164    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.199279    5.756023   15.543238    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.875621    4.445130   17.423262    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889762    7.059612   17.426451    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.552452    5.773108   19.215419    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.148035    5.801801   19.306786    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.103563    4.423454   10.025108    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.098425    7.052085   10.000420    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786641    5.751515   11.806308    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115157    4.454669   13.697007    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.101675    7.075042   13.682146    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808482    5.772112   15.552142    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129460    4.449768   17.411820    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120638    7.085198   17.372116    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.794494    5.718047   19.255085    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.522414    7.068462    9.998655    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507070    7.057264   13.698260    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.477584    7.070273   17.448491    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.181371    4.443523   21.197303    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.528895    3.136800    8.018631    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.506524    5.582937    8.284396    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.285849    1.838288   21.046013    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.725419    7.056175   21.027074    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.437910    0.656340    8.281967    ( 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 20:08:31 -4310.165087  -2.84
iter:   2 20:09:20 -4310.161400  -2.84  -2.40
iter:   3 20:10:11 -4309.667752  -3.53  -2.43
iter:   4 20:10:59 -4309.660863  -4.90  -3.14
iter:   5 20:11:55 -4309.658919c -4.71  -3.34
iter:   6 20:12:46 -4309.658691c -5.58  -3.66
iter:   7 20:13:35 -4309.658409c -5.28  -3.70
iter:   8 20:14:22 -4309.658560c -5.91  -3.90
iter:   9 20:15:15 -4309.658191c -5.87  -4.11c
iter:  10 20:16:05 -4309.658200c -6.64  -4.28c
iter:  11 20:17:01 -4309.658183c -7.06  -4.28c
iter:  12 20:18:01 -4309.658176c -7.40c -4.39c

Converged after 12 iterations.

Dipole moment: (-23.494407, -29.761458, -0.059732) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +440.209382
Potential:     -480.280602
External:        +0.000000
XC:            -4268.454675
Entropy (-ST):   -0.610336
Local:           -0.827114
--------------------------
Free energy:   -4309.963344
Extrapolated:  -4309.658176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.81295    1.94870
  0   317     -0.59331    1.61715
  0   318     -0.45959    1.05177
  0   319     -0.44033    0.95551

  1   316     -0.78934    1.93547
  1   317     -0.65614    1.77572
  1   318     -0.47376    1.12202
  1   319     -0.43303    0.91919


Fermi level: -0.44923

No gap

Forces in eV/Ang:
  0 Cu    0.00625   -0.04423   -0.03518
  1 Cu   -0.03099   -0.01021   -0.01464
  2 Cu   -0.00172   -0.00098   -0.00106
  3 Cu   -0.02682   -0.03316   -0.00418
  4 Cu    0.00391   -0.01502   -0.01113
  5 Cu    0.00299    0.00753    0.00483
  6 Cu    0.00917   -0.02918   -0.00928
  7 Cu    0.02815    0.01131   -0.02074
  8 Cu   -0.01406    0.00329   -0.01737
  9 Cu   -0.00242    0.00748    0.01786
 10 Cu    0.00307    0.01528    0.02193
 11 Cu   -0.00293   -0.00225   -0.02164
 12 Cu    0.04977    0.01672    0.01869
 13 Cu    0.05180    0.00930   -0.01487
 14 Cu    0.01455   -0.00586    0.02491
 15 Cu    0.00480   -0.01516    0.02120
 16 Cu    0.00934    0.01066   -0.01441
 17 Cu   -0.00810    0.00589   -0.00177
 18 Cu   -0.01228    0.01052    0.02955
 19 Cu    0.00650    0.01212    0.02963
 20 Cu   -0.01019    0.01550    0.02688
 21 Cu    0.01502   -0.01971    0.00218
 22 Cu    0.02075   -0.02008    0.03942
 23 Cu   -0.01103    0.03134    0.02448
 24 Cu   -0.00662    0.02256    0.01640
 25 Cu    0.00685   -0.00921    0.00946
 26 Cu    0.00169   -0.01597   -0.01273
 27 Cu    0.00964    0.01324    0.00505
 28 Cu    0.01117    0.00969   -0.02226
 29 Cu   -0.01111    0.01024    0.00827
 30 Cu   -0.00313    0.03276    0.02637
 31 Cu    0.00033   -0.03456   -0.05102
 32 Cu   -0.00020    0.01231    0.01637
 33 Cu   -0.01292    0.01689   -0.00866
 34 Cu   -0.04931    0.00953    0.00143
 35 Cu    0.00323   -0.00561    0.03402
 36 Cu   -0.00533   -0.00197    0.03499
 37 Cu   -0.01771   -0.02072    0.01293
 38 Cu   -0.01403   -0.01309    0.01785
 39 Cu   -0.00591    0.01430    0.00131
 40 Cu    0.00134   -0.00374   -0.00706
 41 Cu    0.00787   -0.01162   -0.02400
 42 Cu   -0.02341   -0.00832   -0.04219
 43 Cu    0.00017    0.03535    0.00943
 44 Cu    0.01331   -0.01469   -0.01461
 45 Cu    0.00451    0.03474   -0.00337
 46 Cu    0.00000   -0.01133    0.02888
 47 Cu   -0.00527   -0.03025    0.02921
 48 Cu    0.00115    0.00368   -0.01603
 49 Cu   -0.00912   -0.01462   -0.02000
 50 Cu    0.00129    0.00289   -0.02552
 51 Cu   -0.01465   -0.02447    0.00570
 52 Cu   -0.00118    0.01954    0.01255
 53 Cu   -0.00546    0.00242   -0.01400
 54 Cl    0.00430    0.00160   -0.00103
 55 Cl    0.00277    0.00204    0.03899
 56 Cl    0.00287    0.02526   -0.04587
 57 Cl   -0.07906    0.01437   -0.00327
 58 Cl    0.07635   -0.01141   -0.01582
 59 Cl    0.01016   -0.00776   -0.03838

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.864451    1.859879   10.019838    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570017    0.499982   11.881990    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.210130    0.532398   11.796404    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893313    1.833723   13.683223    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582116    0.525051   15.547893    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.178519    0.529857   15.544238    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899939    1.841544   17.448063    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.581494    0.509099   19.268739    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.183171    0.543013   19.261560    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560434    3.146894   11.838273    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577251    3.126276   15.532219    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.598012    3.190037   19.271589    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.094483    1.823016   10.012310    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.780678    0.538933   11.827528    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.106494    1.830491   13.687485    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801934    0.530222   15.534435    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.122153    1.822146   17.375322    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811098    0.527601   19.241556    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.498376    1.772231    9.911573    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.485048    4.487850    9.923263    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.180695    3.138516   11.802249    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.806074    3.144689   11.812514    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486719    1.849565   13.696489    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498832    4.434148   13.688193    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194667    3.144045   15.567807    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808161    3.150869   15.540220    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500085    1.843048   17.426256    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513301    4.467470   17.420362    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243782    3.101636   19.296885    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.841706    3.133625   19.201071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.877798    4.445587   10.000507    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882460    7.080153   10.005549    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589272    5.777972   11.875873    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196730    5.735559   11.813480    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.899129    4.445230   13.704942    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885485    7.064237   13.702867    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581798    5.759628   15.537637    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.199634    5.757840   15.552751    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.874188    4.440743   17.423447    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888349    7.060376   17.429321    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.548032    5.767284   19.214872    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.152120    5.803242   19.302466    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.098448    4.420593   10.023811    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.102112    7.055842    9.998607    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.782644    5.753563   11.808889    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115542    4.456731   13.696798    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102255    7.075480   13.686090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809660    5.773249   15.547436    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.128988    4.450558   17.405828    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.113952    7.086177   17.371865    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.793185    5.718270   19.251501    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.518248    7.070002    9.997980    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504894    7.053560   13.695459    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478778    7.074256   17.448009    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.183665    4.443220   21.189675    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.527014    3.136372    8.021162    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.487024    5.587046    8.274854    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.318716    1.838003   21.037789    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.759933    7.057810   21.018129    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.459888    0.653758    8.267373    ( 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 20:19:36 -4310.169713  -2.76
iter:   2 20:20:36 -4310.132454  -2.85  -2.41
iter:   3 20:21:25 -4309.678616  -3.52  -2.45
iter:   4 20:22:27 -4309.668929  -4.86  -3.08
iter:   5 20:23:38 -4309.666933c -4.49  -3.29
iter:   6 20:24:43 -4309.666454c -5.60  -3.60
iter:   7 20:25:38 -4309.666147c -5.03  -3.65
iter:   8 20:26:24 -4309.666274c -5.90  -3.86
iter:   9 20:27:12 -4309.665753c -5.68  -4.04c
iter:  10 20:28:05 -4309.665768c -6.40  -4.21c
iter:  11 20:28:55 -4309.665751c -7.08  -4.21c
iter:  12 20:29:48 -4309.665738c -7.28  -4.30c
iter:  13 20:30:40 -4309.665722c -7.04  -4.43c
iter:  14 20:31:39 -4309.665716c -8.35c -4.69c

Converged after 14 iterations.

Dipole moment: (-23.580116, -29.743472, -0.039245) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +440.420887
Potential:     -480.459424
External:        +0.000000
XC:            -4268.495655
Entropy (-ST):   -0.610280
Local:           -0.826384
--------------------------
Free energy:   -4309.970856
Extrapolated:  -4309.665716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.81137    1.94891
  0   317     -0.58995    1.61292
  0   318     -0.45942    1.06090
  0   319     -0.44025    0.96513

  1   316     -0.79013    1.93720
  1   317     -0.65395    1.77534
  1   318     -0.46816    1.10430
  1   319     -0.42909    0.90954


Fermi level: -0.44723

No gap

Forces in eV/Ang:
  0 Cu    0.04118   -0.03637   -0.01554
  1 Cu   -0.03009    0.01766   -0.00797
  2 Cu   -0.02973    0.00652    0.00288
  3 Cu   -0.03270   -0.04153    0.00625
  4 Cu    0.00021   -0.01572    0.00259
  5 Cu    0.00792    0.01589    0.01153
  6 Cu    0.01218   -0.01657    0.00089
  7 Cu    0.01984    0.00224   -0.01765
  8 Cu   -0.00828   -0.00221   -0.02093
  9 Cu    0.02292   -0.01476    0.00939
 10 Cu    0.01449    0.02937    0.02817
 11 Cu    0.00058   -0.01481   -0.02326
 12 Cu    0.03265    0.04824    0.03505
 13 Cu    0.06701   -0.01154   -0.06242
 14 Cu    0.00511    0.01946    0.02041
 15 Cu    0.00479   -0.01390    0.01002
 16 Cu   -0.00311   -0.00388   -0.02086
 17 Cu   -0.00648    0.00277    0.01604
 18 Cu   -0.03632    0.00981    0.04296
 19 Cu   -0.01109    0.02729    0.03123
 20 Cu   -0.02578   -0.00714   -0.02481
 21 Cu    0.01707   -0.02066   -0.02408
 22 Cu    0.02641   -0.02107    0.00380
 23 Cu    0.00304    0.04688   -0.00765
 24 Cu   -0.00431    0.02651   -0.00755
 25 Cu    0.00154   -0.00279    0.00903
 26 Cu    0.00107   -0.01733   -0.00313
 27 Cu   -0.00127    0.01166    0.01897
 28 Cu    0.01152    0.01340   -0.03571
 29 Cu   -0.01529    0.00195    0.00578
 30 Cu    0.00459    0.03774    0.02479
 31 Cu   -0.00378   -0.05456   -0.02843
 32 Cu   -0.01322   -0.01582    0.01473
 33 Cu   -0.00519    0.04011   -0.02554
 34 Cu   -0.03610   -0.01714   -0.01750
 35 Cu    0.00206    0.00747    0.01158
 36 Cu    0.00156   -0.00344    0.03258
 37 Cu   -0.02265   -0.02736   -0.00562
 38 Cu   -0.01296    0.00288    0.02312
 39 Cu   -0.00463    0.00998   -0.00483
 40 Cu    0.01475    0.01631   -0.01088
 41 Cu   -0.00456   -0.00960   -0.03136
 42 Cu   -0.01919   -0.00184   -0.03377
 43 Cu   -0.00912    0.02301    0.00746
 44 Cu    0.02324   -0.02417   -0.02749
 45 Cu   -0.00766    0.02974   -0.00536
 46 Cu    0.00220   -0.00981    0.01453
 47 Cu   -0.01768   -0.03514    0.04341
 48 Cu    0.00306   -0.00113    0.00166
 49 Cu    0.00997   -0.01690   -0.02139
 50 Cu    0.00354    0.01431   -0.02298
 51 Cu    0.00074   -0.03881    0.00459
 52 Cu    0.00339    0.02921    0.01670
 53 Cu   -0.01495   -0.01416   -0.01098
 54 Cl    0.00339    0.00353    0.02462
 55 Cl    0.00093    0.00522    0.03868
 56 Cl    0.00751    0.02678   -0.00798
 57 Cl   -0.08459    0.01467   -0.00484
 58 Cl    0.08174   -0.01441   -0.01672
 59 Cl    0.00679   -0.01318    0.00419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.872231    1.862196   10.024116    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570749    0.497192   11.883959    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.215319    0.531030   11.794603    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892413    1.829364   13.680760    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582892    0.522804   15.544007    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.177654    0.531172   15.543724    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900572    1.838542   17.445687    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.587030    0.511492   19.263998    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.179859    0.542544   19.257649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559460    3.147836   11.847465    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577655    3.126955   15.531406    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.601196    3.187696   19.265573    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.108961    1.821045   10.022679    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.788715    0.538621   11.826913    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107545    1.828541   13.690794    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802276    0.527807   15.535699    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.123782    1.822208   17.370690    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810459    0.528457   19.242646    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.507476    1.770316    9.910440    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.473568    4.489133    9.924687    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179979    3.138246   11.806236    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.802292    3.142583   11.816276    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.489120    1.846780   13.703243    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495519    4.437499   13.692939    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192896    3.146910   15.570734    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809325    3.149914   15.540446    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502251    1.841094   17.423151    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.515600    4.469702   17.419203    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.246639    3.102645   19.289721    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.843917    3.136749   19.199438    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864265    4.453286   10.008876    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882833    7.077652   10.010521    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.584631    5.779360   11.882177    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192157    5.736968   11.812702    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.893313    4.446014   13.706588    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885836    7.062647   13.707233    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580904    5.759222   15.539241    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.198214    5.756151   15.554155    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871383    4.440547   17.423835    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885847    7.061686   17.427353    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.544928    5.765274   19.213533    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151840    5.801804   19.296816    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.085626    4.413643   10.027896    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.105283    7.056805    9.997386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.777377    5.752961   11.807085    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112922    4.460923   13.695969    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.100787    7.074671   13.689545    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808767    5.770640   15.549441    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129965    4.451511   17.400919    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.112895    7.085474   17.367215    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.790141    5.721638   19.244850    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.515584    7.067866    9.996263    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504763    7.054627   13.696507    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.477494    7.075442   17.445751    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.187184    4.441419   21.188762    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.524936    3.137068    8.023137    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.452074    5.603350    8.281093    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.379310    1.839190   21.022029    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.824467    7.057295   21.001136    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.505516    0.649315    8.275165    ( 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 20:33:14 -4309.807316  -2.82
iter:   2 20:34:10 -4309.737130  -3.55  -2.69
iter:   3 20:35:02 -4309.695599c -4.18  -2.89
iter:   4 20:36:00 -4309.683619c -4.88  -3.04
iter:   5 20:36:45 -4309.681390c -4.26  -3.23
iter:   6 20:37:34 -4309.679875c -4.90  -3.56
iter:   7 20:38:23 -4309.680147c -5.60  -3.74
iter:   8 20:39:12 -4309.679841c -5.54  -3.81
iter:   9 20:40:02 -4309.679816c -6.48  -4.03c
iter:  10 20:40:52 -4309.679770c -6.06  -4.15c
iter:  11 20:41:51 -4309.679723c -6.88  -4.23c
iter:  12 20:42:54 -4309.679682c -6.57  -4.35c
iter:  13 20:43:40 -4309.679674c -7.28  -4.75c
iter:  14 20:44:41 -4309.679672c -8.02c -4.82c

Converged after 14 iterations.

Dipole moment: (-23.247444, -29.938382, -0.031995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +441.507576
Potential:     -481.303776
External:        +0.000000
XC:            -4268.757678
Entropy (-ST):   -0.610067
Local:           -0.820760
--------------------------
Free energy:   -4309.984706
Extrapolated:  -4309.679672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.80251    1.94899
  0   317     -0.58075    1.61238
  0   318     -0.45194    1.06856
  0   319     -0.43312    0.97455

  1   316     -0.78485    1.93944
  1   317     -0.64386    1.77321
  1   318     -0.45365    1.07706
  1   319     -0.41602    0.88951


Fermi level: -0.43821

No gap

Forces in eV/Ang:
  0 Cu    0.04690   -0.01118   -0.00264
  1 Cu   -0.01252    0.02621   -0.00069
  2 Cu   -0.02357    0.00229    0.01843
  3 Cu   -0.01313   -0.01965    0.01765
  4 Cu   -0.00049   -0.00601    0.02220
  5 Cu    0.00863    0.01056    0.01087
  6 Cu    0.01217    0.00247   -0.00179
  7 Cu    0.00273    0.00048   -0.00814
  8 Cu    0.00092   -0.00755   -0.01955
  9 Cu    0.02218   -0.01688   -0.01857
 10 Cu    0.01571    0.01932    0.02109
 11 Cu    0.00007   -0.02199   -0.01670
 12 Cu    0.00724    0.04990    0.02392
 13 Cu    0.02959   -0.01403   -0.04488
 14 Cu   -0.00254    0.02972    0.01495
 15 Cu    0.00597   -0.00717    0.00679
 16 Cu   -0.00711   -0.01019   -0.01012
 17 Cu   -0.00001    0.00469    0.02320
 18 Cu   -0.02379    0.02117    0.05071
 19 Cu   -0.02041    0.01004    0.02901
 20 Cu   -0.01807   -0.00520   -0.02300
 21 Cu    0.01219   -0.01759   -0.01611
 22 Cu    0.01489   -0.00588   -0.02527
 23 Cu    0.00283    0.02633   -0.02919
 24 Cu   -0.00023    0.01063   -0.02088
 25 Cu   -0.00503    0.00251    0.00444
 26 Cu    0.00158   -0.00494   -0.00055
 27 Cu   -0.01220   -0.01063    0.01827
 28 Cu   -0.00070    0.01059   -0.01827
 29 Cu   -0.01221    0.00023    0.01075
 30 Cu    0.01030    0.00735    0.02243
 31 Cu   -0.00687   -0.04087   -0.03188
 32 Cu   -0.02170   -0.01942   -0.00048
 33 Cu    0.00528    0.02805    0.00025
 34 Cu   -0.00899   -0.02547   -0.01712
 35 Cu   -0.00244    0.00951   -0.00134
 36 Cu    0.00097   -0.00625    0.02465
 37 Cu   -0.02134   -0.01956   -0.00449
 38 Cu   -0.00066    0.01004    0.02112
 39 Cu    0.00169    0.00416   -0.00205
 40 Cu    0.02014    0.01531    0.00010
 41 Cu   -0.00225   -0.00552   -0.01288
 42 Cu    0.00149    0.00513   -0.02993
 43 Cu   -0.01834    0.01389    0.00991
 44 Cu    0.02444   -0.01457   -0.01416
 45 Cu   -0.02070    0.00641    0.00729
 46 Cu    0.00494    0.00153    0.00120
 47 Cu   -0.02305   -0.01596    0.02987
 48 Cu   -0.00247   -0.01119    0.01911
 49 Cu    0.00915   -0.00673   -0.00706
 50 Cu    0.00559    0.02057   -0.01663
 51 Cu    0.01270   -0.03212    0.00690
 52 Cu    0.00811    0.01518    0.01059
 53 Cu   -0.01507   -0.02086   -0.01137
 54 Cl    0.00302    0.00536    0.00525
 55 Cl   -0.00236    0.00682    0.04052
 56 Cl    0.01606    0.02951   -0.02619
 57 Cl   -0.08489    0.01304   -0.02180
 58 Cl    0.08070   -0.01334   -0.01815
 59 Cl   -0.01186   -0.02960   -0.02054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.889143    1.867235   10.033416    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572341    0.491127   11.888240    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.226600    0.528054   11.790688    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890456    1.819888   13.675405    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584578    0.517921   15.535561    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.175776    0.534030   15.542609    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901947    1.832017   17.440522    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.599064    0.516692   19.253690    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.172660    0.541524   19.249145    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.557342    3.149883   11.867449    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578532    3.128432   15.529639    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.608118    3.182606   19.252494    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.140435    1.816761   10.045223    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806188    0.537944   11.825575    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109829    1.824303   13.697987    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803021    0.522558   15.538445    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.127323    1.822342   17.360620    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809071    0.530319   19.245014    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.527259    1.766154    9.907978    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.448610    4.491923    9.927783    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.178422    3.137659   11.814903    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794072    3.138005   11.824454    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494341    1.840724   13.717925    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.488316    4.444785   13.703257    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189047    3.153139   15.577099    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811854    3.147837   15.540936    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506961    1.836846   17.416403    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.520597    4.474554   17.416683    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.252851    3.104837   19.274146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.848723    3.143538   19.195887    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.834845    4.470023   10.027070    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883644    7.072215   10.021331    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574542    5.782377   11.895883    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.182217    5.740031   11.811011    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880668    4.447719   13.710167    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886601    7.059191   13.716724    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578961    5.758338   15.542726    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.195127    5.752479   15.557207    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.865287    4.440120   17.424679    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.880409    7.064532   17.423075    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.538181    5.760906   19.210623    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151231    5.798678   19.284531    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.057752    4.398536   10.036775    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.112175    7.058899    9.994730    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.765926    5.751653   11.803161    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.107228    4.470035   13.694166    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.097595    7.072912   13.697057    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806827    5.764967   15.553799    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132089    4.453582   17.390247    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.110599    7.083946   17.357107    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.783522    5.728959   19.230391    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.509793    7.063223    9.992530    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504478    7.056946   13.698785    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.474701    7.078021   17.440841    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.194833    4.437502   21.186776    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.520419    3.138580    8.027431    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.376094    5.638793    8.294655    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.511039    1.841769   20.987767    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.964760    7.056176   20.964194    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.604710    0.639657    8.292104    ( 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 20:46:02 -4310.202110  -2.14
iter:   2 20:46:56 -4309.860436  -2.95  -2.38
iter:   3 20:47:46 -4309.759408  -3.58  -2.62
iter:   4 20:48:37 -4309.699942c -4.16  -2.71
iter:   5 20:49:23 -4309.689284c -3.59  -2.90
iter:   6 20:50:24 -4309.682012c -4.26  -3.23
iter:   7 20:51:11 -4309.683238c -4.84  -3.40
iter:   8 20:52:01 -4309.681882c -4.79  -3.48
iter:   9 20:52:51 -4309.681734c -5.98  -3.76
iter:  10 20:53:38 -4309.681524c -5.37  -3.83
iter:  11 20:54:27 -4309.681334c -5.78  -3.87
iter:  12 20:55:36 -4309.681311c -6.38  -4.05c
iter:  13 20:56:23 -4309.681107c -6.13  -4.20c
iter:  14 20:57:42 -4309.681067c -6.40  -4.43c
iter:  15 20:58:44 -4309.681065c -7.00  -4.55c
iter:  16 20:59:35 -4309.681086c -6.96  -4.67c
iter:  17 21:00:20 -4309.681081c -7.79c -4.87c

Converged after 17 iterations.

Dipole moment: (-21.697742, -30.362523, -0.015114) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +443.764859
Potential:     -482.996365
External:        +0.000000
XC:            -4269.334064
Entropy (-ST):   -0.609239
Local:           -0.810891
--------------------------
Free energy:   -4309.985701
Extrapolated:  -4309.681081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.78427    1.94887
  0   317     -0.56367    1.61528
  0   318     -0.43644    1.08101
  0   319     -0.41836    0.99081

  1   316     -0.77132    1.94201
  1   317     -0.62302    1.76746
  1   318     -0.42730    1.03549
  1   319     -0.39324    0.86601


Fermi level: -0.42020

No gap

Forces in eV/Ang:
  0 Cu    0.05740    0.04762    0.02562
  1 Cu    0.02750    0.03878    0.01425
  2 Cu   -0.00893   -0.00612    0.05124
  3 Cu    0.02982    0.02831    0.04261
  4 Cu   -0.00288    0.01519    0.06378
  5 Cu    0.00969   -0.00242    0.00610
  6 Cu    0.01086    0.04476   -0.01092
  7 Cu   -0.03714   -0.00420    0.01188
  8 Cu    0.02323   -0.01754   -0.01699
  9 Cu    0.01756   -0.02123   -0.08157
 10 Cu    0.01804   -0.00318    0.00252
 11 Cu   -0.00418   -0.03771   -0.00360
 12 Cu   -0.05178    0.05405   -0.00589
 13 Cu   -0.05461   -0.02018   -0.00423
 14 Cu   -0.01815    0.04719    0.00517
 15 Cu    0.01023    0.00799    0.00558
 16 Cu   -0.01711   -0.02529    0.01188
 17 Cu    0.01544    0.01222    0.01543
 18 Cu    0.00630    0.04534    0.06826
 19 Cu   -0.03872   -0.02568    0.02292
 20 Cu   -0.00572   -0.00083   -0.01481
 21 Cu    0.00705   -0.01209    0.00320
 22 Cu   -0.01062    0.02596   -0.08073
 23 Cu    0.00323   -0.01737   -0.06728
 24 Cu    0.00765   -0.02367   -0.05274
 25 Cu   -0.01833    0.01242   -0.00616
 26 Cu    0.00586    0.01900    0.00176
 27 Cu   -0.03165   -0.06325    0.01377
 28 Cu   -0.03043    0.00137    0.02135
 29 Cu   -0.00858   -0.00004    0.01556
 30 Cu    0.02509   -0.06677    0.01487
 31 Cu   -0.01397   -0.00833   -0.04302
 32 Cu   -0.03657   -0.01726   -0.03685
 33 Cu    0.02775    0.00420    0.05440
 34 Cu    0.04927   -0.04008   -0.00810
 35 Cu   -0.01222    0.01311   -0.02900
 36 Cu    0.00096   -0.01068    0.00856
 37 Cu   -0.01930   -0.00135   -0.00357
 38 Cu    0.02237    0.02915    0.01284
 39 Cu    0.01217   -0.00718    0.00212
 40 Cu    0.03595    0.00492    0.01287
 41 Cu    0.00790    0.00544    0.02716
 42 Cu    0.04790    0.02409   -0.03169
 43 Cu   -0.04338    0.00420    0.02704
 44 Cu    0.02591    0.00935    0.01801
 45 Cu   -0.04937   -0.04443    0.03768
 46 Cu    0.01030    0.02502   -0.02519
 47 Cu   -0.03436    0.02553   -0.00574
 48 Cu   -0.01475   -0.03244    0.05493
 49 Cu    0.00929    0.01778    0.02629
 50 Cu    0.01144    0.03456   -0.00318
 51 Cu    0.03993   -0.02559    0.01935
 52 Cu    0.01843   -0.01806   -0.00364
 53 Cu   -0.01349   -0.03488   -0.01397
 54 Cl    0.00247    0.00919   -0.02921
 55 Cl   -0.00303    0.01182    0.04383
 56 Cl    0.04757    0.01557   -0.07331
 57 Cl   -0.03792    0.02885   -0.03418
 58 Cl    0.02654   -0.03015    0.00675
 59 Cl   -0.05468   -0.04222   -0.10321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880772    1.864741   10.028813    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571553    0.494129   11.886121    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.221016    0.529527   11.792626    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.891424    1.824579   13.678055    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583743    0.520338   15.539742    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176706    0.532615   15.543161    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901266    1.835247   17.443078    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.593107    0.514118   19.258792    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.176223    0.542029   19.253354    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558390    3.148870   11.857558    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578098    3.127701   15.530513    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.604692    3.185125   19.258968    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.124857    1.818881   10.034065    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.797539    0.538279   11.826237    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108698    1.826401   13.694427    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802652    0.525156   15.537086    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.125570    1.822276   17.365604    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809758    0.529398   19.243842    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.517467    1.768214    9.909196    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460963    4.490542    9.926250    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179192    3.137950   11.810613    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798140    3.140271   11.820406    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.491757    1.843721   13.710658    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491881    4.441179   13.698150    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190952    3.150056   15.573949    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810602    3.148865   15.540693    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.504630    1.838949   17.419743    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.518124    4.472152   17.417930    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.249777    3.103752   19.281855    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.846344    3.140178   19.197644    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.849407    4.461739   10.018065    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883243    7.074906   10.015980    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579536    5.780884   11.889099    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187137    5.738515   11.811848    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886927    4.446875   13.708395    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886222    7.060902   13.712026    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579923    5.758775   15.541001    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.196655    5.754297   15.555696    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.868304    4.440331   17.424261    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.883101    7.063123   17.425193    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.541521    5.763068   19.212064    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151532    5.800225   19.290611    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.071548    4.406014   10.032380    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.108764    7.057862    9.996044    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.771594    5.752301   11.805103    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110046    4.465525   13.695059    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.099175    7.073782   13.693339    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807787    5.767775   15.551642    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131038    4.452557   17.395529    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.111736    7.084702   17.362110    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.786798    5.725335   19.237547    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.512659    7.065521    9.994378    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504619    7.055798   13.697657    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.476083    7.076745   17.443271    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.191047    4.439441   21.187759    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.522655    3.137832    8.025305    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.413701    5.621250    8.287942    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.445838    1.840493   21.004726    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.895320    7.056730   20.982479    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.555612    0.644438    8.283720    ( 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 21:01:29 -4309.819181  -2.75
iter:   2 21:02:12 -4309.759032  -3.49  -2.67
iter:   3 21:02:54 -4309.702866c -4.12  -2.84
iter:   4 21:03:40 -4309.690984c -4.82  -3.02
iter:   5 21:04:24 -4309.688276c -4.17  -3.19
iter:   6 21:05:07 -4309.686311c -4.84  -3.51
iter:   7 21:05:53 -4309.686510c -5.39  -3.68
iter:   8 21:06:36 -4309.686263c -6.11  -3.76
iter:   9 21:07:20 -4309.686052c -5.79  -3.91
iter:  10 21:08:07 -4309.686034c -5.97  -4.08c
iter:  11 21:08:50 -4309.685990c -6.26  -4.15c
iter:  12 21:09:32 -4309.685985c -6.82  -4.32c
iter:  13 21:10:17 -4309.685975c -6.12  -4.43c
iter:  14 21:11:03 -4309.685963c -7.34  -4.66c
iter:  15 21:11:47 -4309.685947c -7.29  -4.79c
iter:  16 21:12:32 -4309.685944c -7.61c -4.89c

Converged after 16 iterations.

Dipole moment: (-22.560391, -30.152986, -0.022971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +442.517810
Potential:     -482.049265
External:        +0.000000
XC:            -4269.031564
Entropy (-ST):   -0.609693
Local:           -0.818078
--------------------------
Free energy:   -4309.990791
Extrapolated:  -4309.685944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.79312    1.94900
  0   317     -0.57157    1.61310
  0   318     -0.44388    1.07526
  0   319     -0.42553    0.98365

  1   316     -0.77859    1.94126
  1   317     -0.63311    1.77051
  1   318     -0.43935    1.05270
  1   319     -0.40349    0.87414


Fermi level: -0.42880

No gap

Forces in eV/Ang:
  0 Cu    0.05083    0.01752    0.00879
  1 Cu    0.00678    0.03332    0.00610
  2 Cu   -0.01746   -0.00145    0.03765
  3 Cu    0.00881    0.00540    0.03214
  4 Cu   -0.00269    0.00549    0.04242
  5 Cu    0.01006    0.00346    0.00724
  6 Cu    0.01134    0.02284   -0.00112
  7 Cu   -0.01749   -0.00272    0.00466
  8 Cu    0.01206   -0.01281   -0.01558
  9 Cu    0.01997   -0.01955   -0.05566
 10 Cu    0.01664    0.00795    0.01138
 11 Cu   -0.00340   -0.02999   -0.00747
 12 Cu   -0.02402    0.05145    0.00771
 13 Cu   -0.01548   -0.01806   -0.02646
 14 Cu   -0.00985    0.03824    0.01041
 15 Cu    0.00842    0.00165    0.00780
 16 Cu   -0.01400   -0.01802    0.00057
 17 Cu    0.00806    0.00779    0.02447
 18 Cu   -0.00920    0.03336    0.06041
 19 Cu   -0.02815   -0.00752    0.02629
 20 Cu   -0.01240   -0.00259   -0.02100
 21 Cu    0.01192   -0.01421   -0.00983
 22 Cu    0.00131    0.01068   -0.05491
 23 Cu    0.00388    0.00372   -0.04869
 24 Cu    0.00455   -0.00662   -0.03946
 25 Cu   -0.01230    0.00739   -0.00063
 26 Cu    0.00486    0.00727   -0.00038
 27 Cu   -0.02081   -0.03624    0.01786
 28 Cu   -0.01799    0.00559    0.00259
 29 Cu   -0.00968   -0.00263    0.01387
 30 Cu    0.01908   -0.03123    0.01733
 31 Cu   -0.01057   -0.02370   -0.03712
 32 Cu   -0.02759   -0.01851   -0.02139
 33 Cu    0.01737    0.01643    0.02484
 34 Cu    0.02088   -0.03282   -0.01191
 35 Cu   -0.00694    0.01207   -0.01517
 36 Cu    0.00154   -0.00826    0.01622
 37 Cu   -0.02062   -0.01025   -0.00667
 38 Cu    0.00947    0.01909    0.01778
 39 Cu    0.00586   -0.00223   -0.00252
 40 Cu    0.02738    0.01318    0.00819
 41 Cu    0.00499    0.00058    0.00771
 42 Cu    0.02676    0.01686   -0.03230
 43 Cu   -0.03038    0.00636    0.01690
 44 Cu    0.02678   -0.00218    0.00505
 45 Cu   -0.03337   -0.01955    0.02336
 46 Cu    0.00864    0.01281   -0.01430
 47 Cu   -0.02888    0.00542    0.01130
 48 Cu   -0.00864   -0.02187    0.03833
 49 Cu    0.01157    0.00544    0.00932
 50 Cu    0.00935    0.02742   -0.00727
 51 Cu    0.02664   -0.02641    0.01162
 52 Cu    0.01263   -0.00158    0.00368
 53 Cu   -0.01431   -0.02662   -0.00693
 54 Cl    0.00318    0.00711   -0.00894
 55 Cl   -0.00118    0.00893    0.04319
 56 Cl    0.03509    0.02492   -0.04324
 57 Cl   -0.06106    0.02424   -0.03384
 58 Cl    0.05508   -0.02422   -0.01606
 59 Cl   -0.03233   -0.03147   -0.05417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.888882    1.865410   10.029718    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571013    0.496337   11.886560    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.220243    0.528777   11.796325    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890878    1.822294   13.680435    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583908    0.519605   15.542750    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.177592    0.533813   15.543956    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902961    1.835583   17.442574    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.593882    0.514803   19.257740    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.176065    0.540727   19.250345    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560745    3.147393   11.855367    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580261    3.129442   15.532249    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.605330    3.181120   19.256199    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.128357    1.823907   10.037487    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800651    0.536079   11.821662    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108339    1.829834   13.697292    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803800    0.524040   15.538944    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.125072    1.820601   17.363667    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810134    0.530693   19.246925    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.518445    1.771803    9.916406    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.454553    4.490520    9.930585    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.177099    3.137813   11.810244    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798559    3.137634   11.820735    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493583    1.843251   13.707680    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490830    4.443959   13.694711    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190636    3.151100   15.570969    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809912    3.149110   15.541005    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505768    1.838366   17.418251    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.517106    4.469694   17.419875    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.249315    3.105483   19.278792    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.845666    3.141094   19.198733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847061    4.462910   10.021006    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882208    7.070513   10.010585    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575345    5.779568   11.889116    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187030    5.741719   11.813444    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885733    4.443760   13.707257    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885699    7.061565   13.712712    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579668    5.757677   15.544475    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193327    5.751788   15.555718    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.867676    4.441746   17.427085    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882838    7.063952   17.424105    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.543610    5.764039   19.212082    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151988    5.799005   19.288537    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.069870    4.405742   10.028443    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.106302    7.060545    9.997674    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.773535    5.751319   11.804580    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105849    4.466127   13.696964    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.099858    7.074540   13.693579    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804106    5.766426   15.554740    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130532    4.450575   17.398038    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.112277    7.084479   17.360916    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.786892    5.729382   19.234301    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.514311    7.060486    9.995218    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505748    7.056737   13.698666    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.473962    7.074438   17.441860    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.193019    4.439794   21.186239    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.521549    3.139185    8.032570    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.400398    5.626093    8.284909    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.478277    1.843818   20.996706    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.928316    7.053697   20.975439    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.572914    0.642926    8.281388    ( 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 21:13:44 -4309.722801  -3.39
iter:   2 21:14:41 -4309.723560  -4.04  -3.01
iter:   3 21:15:41 -4309.696304c -4.70  -3.03
iter:   4 21:16:28 -4309.693777c -4.69  -3.39
iter:   5 21:17:15 -4309.693667c -5.30  -3.70
iter:   6 21:18:05 -4309.693287c -5.19  -3.84
iter:   7 21:18:49 -4309.693322c -6.33  -4.05c
iter:   8 21:19:33 -4309.693210c -5.96  -4.12c
iter:   9 21:20:16 -4309.693149c -6.80  -4.23c
iter:  10 21:21:00 -4309.693125c -6.91  -4.42c
iter:  11 21:21:44 -4309.693130c -6.85  -4.54c
iter:  12 21:22:36 -4309.693139c -7.27  -4.71c
iter:  13 21:23:19 -4309.693122c -7.45c -4.81c

Converged after 13 iterations.

Dipole moment: (-22.329468, -30.295917, -0.013389) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +442.867351
Potential:     -482.317625
External:        +0.000000
XC:            -4269.121680
Entropy (-ST):   -0.609862
Local:           -0.816237
--------------------------
Free energy:   -4309.998053
Extrapolated:  -4309.693122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.79002    1.94900
  0   317     -0.56892    1.61447
  0   318     -0.44009    1.07182
  0   319     -0.42203    0.98164

  1   316     -0.77642    1.94178
  1   317     -0.62985    1.77017
  1   318     -0.43340    1.03847
  1   319     -0.40150    0.87955


Fermi level: -0.42570

No gap

Forces in eV/Ang:
  0 Cu    0.02265    0.00241   -0.00734
  1 Cu    0.00851    0.02197   -0.00115
  2 Cu   -0.01149   -0.00362    0.02900
  3 Cu    0.00947    0.01436    0.02393
  4 Cu    0.00209    0.00619    0.02830
  5 Cu    0.00977   -0.00210    0.00359
  6 Cu    0.00612    0.02290   -0.00885
  7 Cu   -0.01390   -0.00545   -0.00086
  8 Cu    0.01076   -0.00900   -0.01489
  9 Cu    0.00250   -0.00746   -0.03299
 10 Cu    0.00611    0.00041    0.01087
 11 Cu   -0.00192   -0.02162   -0.00705
 12 Cu   -0.01326    0.01706   -0.01547
 13 Cu   -0.01812   -0.01662   -0.00301
 14 Cu   -0.00397    0.02114    0.00253
 15 Cu    0.00170    0.00600   -0.00740
 16 Cu   -0.01115   -0.00983    0.01125
 17 Cu    0.00629    0.00564    0.01262
 18 Cu    0.00383    0.01917    0.05167
 19 Cu   -0.01738   -0.00451    0.02799
 20 Cu    0.00026    0.00044    0.00245
 21 Cu    0.01434    0.00696   -0.00479
 22 Cu   -0.00236    0.01327   -0.04000
 23 Cu    0.00206   -0.01120   -0.03490
 24 Cu    0.01019   -0.01196   -0.02587
 25 Cu   -0.01455    0.00825   -0.00164
 26 Cu    0.00357    0.01078    0.00481
 27 Cu   -0.01825   -0.03574    0.00533
 28 Cu   -0.01965   -0.01059    0.01308
 29 Cu   -0.00956    0.00070    0.01646
 30 Cu    0.01310   -0.03098    0.01046
 31 Cu   -0.00037    0.00036   -0.02944
 32 Cu   -0.01186   -0.01810   -0.01798
 33 Cu    0.00335    0.01209    0.02498
 34 Cu    0.01232   -0.01513   -0.01136
 35 Cu   -0.00684    0.00792   -0.01590
 36 Cu   -0.00807   -0.00904   -0.00172
 37 Cu   -0.00905   -0.00376   -0.00758
 38 Cu    0.01153    0.01421    0.00403
 39 Cu    0.00415   -0.00546    0.00827
 40 Cu    0.02020    0.00199    0.01257
 41 Cu    0.00932    0.01258    0.01446
 42 Cu    0.01961    0.01941   -0.02278
 43 Cu   -0.02005    0.00371    0.00622
 44 Cu    0.01608   -0.00384    0.00869
 45 Cu   -0.01404   -0.02105    0.01837
 46 Cu    0.00875    0.00809   -0.00169
 47 Cu   -0.01824    0.01274    0.00136
 48 Cu   -0.00926   -0.01565    0.02722
 49 Cu    0.00694    0.00816    0.01519
 50 Cu    0.00778    0.01982   -0.00586
 51 Cu    0.00901   -0.00116    0.00543
 52 Cu    0.00525   -0.00568    0.00696
 53 Cu   -0.00559   -0.01914   -0.00822
 54 Cl    0.00281    0.00594   -0.00417
 55 Cl   -0.00259    0.00854    0.02204
 56 Cl    0.04318    0.02222   -0.04276
 57 Cl   -0.04404    0.02087   -0.02344
 58 Cl    0.03295   -0.02049   -0.00349
 59 Cl   -0.04383   -0.03174   -0.03042

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.897216    1.866098   10.030647    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570458    0.498606   11.887011    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.219448    0.528007   11.800127    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890317    1.819946   13.682881    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584076    0.518852   15.545840    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.178504    0.535043   15.544773    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.904702    1.835929   17.442056    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.594679    0.515506   19.256660    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.175902    0.539389   19.247252    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.563164    3.145875   11.853115    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582484    3.131231   15.534032    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.605985    3.177004   19.253353    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.131953    1.829071   10.041004    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.803849    0.533818   11.816962    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107969    1.833361   13.700236    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804980    0.522894   15.540853    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.124560    1.818881   17.361677    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810521    0.532023   19.250093    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.519450    1.775491    9.923813    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.447966    4.490497    9.935040    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.174947    3.137673   11.809865    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798988    3.134925   11.821072    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.495460    1.842768   13.704622    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489751    4.446815   13.691178    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190311    3.152172   15.567908    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809203    3.149362   15.541325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506938    1.837768   17.416719    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.516061    4.467168   17.421873    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.248841    3.107261   19.275644    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.844969    3.142035   19.199852    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.844652    4.464113   10.024029    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881145    7.065998   10.005041    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571039    5.778217   11.889134    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.186920    5.745011   11.815084    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884506    4.440560   13.706088    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885161    7.062246   13.713417    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579405    5.756548   15.548045    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189908    5.749210   15.555741    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.867031    4.443200   17.429986    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882568    7.064804   17.422987    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.545756    5.765036   19.212100    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.152456    5.797750   19.286406    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.068145    4.405463   10.024398    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.103772    7.063301    9.999349    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.775530    5.750309   11.804042    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101537    4.466746   13.698921    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.100559    7.075318   13.693826    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800324    5.765040   15.557924    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130012    4.448539   17.400615    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.112833    7.084250   17.359689    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.786988    5.733541   19.230966    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.516008    7.055313    9.996082    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506909    7.057701   13.699703    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.471783    7.072068   17.440410    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.195045    4.440158   21.184678    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.520413    3.140575    8.040034    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.386729    5.631068    8.281792    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.511608    1.847234   20.988466    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.962219    7.050581   20.968205    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.590691    0.641373    8.278991    ( 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 21:24:42 -4309.719006  -3.34
iter:   2 21:25:32 -4309.716409  -4.19  -3.07
iter:   3 21:26:30 -4309.699876c -4.81  -3.12
iter:   4 21:27:30 -4309.696753c -4.62  -3.38
iter:   5 21:28:20 -4309.696724c -5.22  -3.68
iter:   6 21:29:08 -4309.696272c -5.12  -3.82
iter:   7 21:30:01 -4309.696310c -6.29  -4.04c
iter:   8 21:30:51 -4309.696138c -5.90  -4.10c
iter:   9 21:31:47 -4309.696106c -6.89  -4.29c
iter:  10 21:32:57 -4309.696079c -6.74  -4.41c
iter:  11 21:33:52 -4309.696086c -6.89  -4.54c
iter:  12 21:34:50 -4309.696100c -7.17  -4.67c
iter:  13 21:35:52 -4309.696073c -7.05  -4.78c
iter:  14 21:36:53 -4309.696071c -7.45c -4.90c

Converged after 14 iterations.

Dipole moment: (-22.064511, -30.440879, -0.003217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +443.323915
Potential:     -482.673988
External:        +0.000000
XC:            -4269.225578
Entropy (-ST):   -0.610019
Local:           -0.815410
--------------------------
Free energy:   -4310.001080
Extrapolated:  -4309.696071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.78673    1.94899
  0   317     -0.56616    1.61606
  0   318     -0.43600    1.06773
  0   319     -0.41841    0.97990

  1   316     -0.77347    1.94196
  1   317     -0.62641    1.76982
  1   318     -0.42741    1.02487
  1   319     -0.39963    0.88649


Fermi level: -0.42243

No gap

Forces in eV/Ang:
  0 Cu   -0.00779   -0.01300   -0.02438
  1 Cu    0.01047    0.01084   -0.00864
  2 Cu   -0.00618   -0.00624    0.02258
  3 Cu    0.01036    0.02369    0.01619
  4 Cu    0.00530    0.00723    0.01237
  5 Cu    0.01096   -0.00857   -0.00238
  6 Cu    0.00085    0.02202   -0.01103
  7 Cu   -0.00785   -0.01041   -0.00665
  8 Cu    0.00640   -0.00345   -0.01540
  9 Cu   -0.01548    0.00441   -0.01337
 10 Cu   -0.00533   -0.00683    0.00925
 11 Cu    0.00055   -0.01334   -0.00560
 12 Cu   -0.00430   -0.01690   -0.03718
 13 Cu   -0.02244   -0.01628    0.01987
 14 Cu    0.00249    0.00337   -0.00564
 15 Cu   -0.00471    0.01067   -0.02165
 16 Cu   -0.00963   -0.00150    0.02062
 17 Cu    0.00479    0.00311    0.00245
 18 Cu    0.01715    0.00483    0.04286
 19 Cu   -0.00494   -0.00175    0.02931
 20 Cu    0.01277    0.00433    0.02643
 21 Cu    0.01916    0.02858   -0.00107
 22 Cu   -0.00629    0.01555   -0.02608
 23 Cu    0.00120   -0.02572   -0.02239
 24 Cu    0.01678   -0.01758   -0.01508
 25 Cu   -0.01696    0.00839   -0.00285
 26 Cu    0.00309    0.01406    0.00838
 27 Cu   -0.01406   -0.03446   -0.00522
 28 Cu   -0.02499   -0.02749    0.02417
 29 Cu   -0.01028    0.00387    0.01991
 30 Cu    0.00750   -0.03266    0.00415
 31 Cu    0.00952    0.02449   -0.01878
 32 Cu    0.00488   -0.01717   -0.01603
 33 Cu   -0.01044    0.00861    0.02398
 34 Cu    0.00371    0.00367   -0.01144
 35 Cu   -0.00706    0.00403   -0.01641
 36 Cu   -0.01738   -0.00861   -0.02082
 37 Cu    0.00134    0.00354   -0.01175
 38 Cu    0.01175    0.00902   -0.00842
 39 Cu    0.00142   -0.00928    0.01617
 40 Cu    0.01435   -0.00964    0.01734
 41 Cu    0.01653    0.02518    0.02148
 42 Cu    0.01394    0.02415   -0.01449
 43 Cu   -0.00970    0.00028   -0.00345
 44 Cu    0.00599   -0.00442    0.01606
 45 Cu    0.00610   -0.02197    0.01345
 46 Cu    0.00979    0.00209    0.00888
 47 Cu   -0.00694    0.01997   -0.01045
 48 Cu   -0.01004   -0.00912    0.01657
 49 Cu    0.00412    0.01077    0.01985
 50 Cu    0.00510    0.01184   -0.00409
 51 Cu   -0.00837    0.02514    0.00078
 52 Cu   -0.00260   -0.01045    0.00930
 53 Cu    0.00315   -0.01039   -0.00371
 54 Cl    0.00274    0.00558    0.00274
 55 Cl   -0.00196    0.00706    0.00071
 56 Cl    0.04987    0.02363   -0.03988
 57 Cl   -0.03006    0.02382   -0.01367
 58 Cl    0.01677   -0.02385    0.00784
 59 Cl   -0.04901   -0.03198   -0.01079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.896823    1.861437   10.022014    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.568215    0.503101   11.883712    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.213540    0.528312   11.805185    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889379    1.822062   13.686845    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584310    0.519441   15.551186    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.181252    0.534728   15.545451    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906638    1.838484   17.440660    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.592873    0.514241   19.255449    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.177615    0.538578   19.243521    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.563628    3.144885   11.843238    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583494    3.132445   15.538788    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.603735    3.174052   19.251584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.126710    1.831628   10.030836    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.801756    0.531680   11.815772    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108760    1.837670   13.701222    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805588    0.523746   15.540719    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.121975    1.818418   17.364919    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810948    0.533058   19.252890    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.514139    1.780683    9.936359    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452474    4.490210    9.942051    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.173984    3.138817   11.810897    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.805767    3.136474   11.817898    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.495590    1.844685   13.698077    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491179    4.446097   13.684766    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192596    3.150879   15.563444    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806708    3.150295   15.541404    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507285    1.839229   17.418774    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.512844    4.460967   17.424295    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244520    3.104828   19.279997    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.840811    3.142039   19.205550    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.853863    4.460318   10.020785    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.880753    7.064902    9.998652    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571815    5.775735   11.883811    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188629    5.748884   11.819168    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884009    4.438512   13.703020    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884176    7.063871   13.712068    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577751    5.755058   15.550234    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187281    5.747351   15.554702    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.869082    4.444474   17.432932    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.883459    7.064301   17.426830    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.550923    5.765521   19.215158    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.155698    5.800416   19.290128    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.076609    4.411123   10.011730    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.099488    7.066557   10.000164    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.783086    5.748302   11.804319    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101751    4.464532   13.701330    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102788    7.075766   13.694520    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797110    5.765387   15.559565    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.127850    4.445866   17.406409    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.114262    7.084704   17.362877    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.790014    5.735565   19.229342    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.516603    7.054467    9.997472    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507722    7.057961   13.701347    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.470665    7.068180   17.438756    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.194160    4.442329   21.186337    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.521248    3.141011    8.045516    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.406584    5.629937    8.272348    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.498059    1.852230   20.991754    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.944830    7.045815   20.974348    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.565206    0.635197    8.269048    ( 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 21:38:23 -4309.750689  -3.15
iter:   2 21:39:27 -4309.721316  -3.96  -2.90
iter:   3 21:40:38 -4309.708010c -4.55  -3.09
iter:   4 21:41:29 -4309.702514c -5.23  -3.23
iter:   5 21:42:26 -4309.701640c -4.73  -3.44
iter:   6 21:43:40 -4309.701165c -5.41  -3.76
iter:   7 21:44:41 -4309.701227c -5.90  -3.92
iter:   8 21:45:36 -4309.701146c -6.72  -4.04c
iter:   9 21:46:22 -4309.701012c -6.02  -4.17c
iter:  10 21:47:08 -4309.701014c -6.71  -4.41c
iter:  11 21:47:53 -4309.701021c -6.58  -4.48c
iter:  12 21:48:37 -4309.701023c -7.59c -4.72c

Converged after 12 iterations.

Dipole moment: (-22.659630, -30.616385, -0.002415) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +442.498134
Potential:     -482.020252
External:        +0.000000
XC:            -4269.051104
Entropy (-ST):   -0.610313
Local:           -0.822645
--------------------------
Free energy:   -4310.006180
Extrapolated:  -4309.701023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.79151    1.94896
  0   317     -0.57045    1.61439
  0   318     -0.43961    1.06165
  0   319     -0.42200    0.97366

  1   316     -0.77829    1.94196
  1   317     -0.63266    1.77269
  1   318     -0.43109    1.01911
  1   319     -0.40715    0.89974


Fermi level: -0.42727

No gap

Forces in eV/Ang:
  0 Cu   -0.02100   -0.02279   -0.02063
  1 Cu    0.00480    0.00163   -0.00643
  2 Cu   -0.00538   -0.00882    0.00698
  3 Cu   -0.00164    0.01288    0.00320
  4 Cu    0.00175    0.00401   -0.01177
  5 Cu    0.00793   -0.00627   -0.00445
  6 Cu   -0.00466    0.00566   -0.00261
  7 Cu    0.00850   -0.00333   -0.00375
  8 Cu   -0.00248   -0.00254   -0.00205
  9 Cu   -0.01623    0.00313    0.00634
 10 Cu   -0.01349   -0.00601    0.00331
 11 Cu    0.00503   -0.00282   -0.00000
 12 Cu    0.00633   -0.03178   -0.02559
 13 Cu   -0.00205   -0.00731    0.01884
 14 Cu    0.00698   -0.01548   -0.01139
 15 Cu   -0.00473    0.01083   -0.02150
 16 Cu   -0.00726    0.00501    0.00935
 17 Cu   -0.00309   -0.00513    0.01200
 18 Cu    0.01823   -0.00830    0.01264
 19 Cu    0.00726    0.00860    0.01670
 20 Cu    0.00294   -0.00249    0.01734
 21 Cu    0.02341    0.02566   -0.00561
 22 Cu    0.00171    0.00413   -0.00269
 23 Cu    0.00241   -0.01629    0.00405
 24 Cu    0.00988   -0.00885   -0.00348
 25 Cu   -0.00551    0.00434   -0.00317
 26 Cu    0.00095    0.00549    0.00385
 27 Cu   -0.00269   -0.00662   -0.00600
 28 Cu   -0.02189   -0.02109    0.02668
 29 Cu   -0.00585    0.00273    0.01941
 30 Cu   -0.00105   -0.01824    0.00493
 31 Cu    0.00941    0.02514   -0.01308
 32 Cu    0.01528   -0.00854   -0.00649
 33 Cu   -0.01736    0.00917    0.00007
 34 Cu   -0.00782    0.01680   -0.00128
 35 Cu   -0.00098    0.00302   -0.01084
 36 Cu   -0.01468   -0.00189   -0.02470
 37 Cu    0.00521    0.00356   -0.01805
 38 Cu    0.00312    0.00113   -0.01614
 39 Cu   -0.00703   -0.00993   -0.00058
 40 Cu   -0.00376   -0.00886    0.02057
 41 Cu    0.01956    0.01204    0.02000
 42 Cu   -0.00032    0.02073   -0.00045
 43 Cu    0.00376   -0.00149   -0.01607
 44 Cu   -0.01008    0.00509    0.01463
 45 Cu    0.01987   -0.00878    0.00655
 46 Cu    0.00480   -0.00981    0.00753
 47 Cu    0.00667    0.00841   -0.00958
 48 Cu   -0.00587    0.00653   -0.00416
 49 Cu    0.00623    0.00355    0.00624
 50 Cu    0.00075    0.00160    0.00249
 51 Cu   -0.01611    0.03063   -0.00358
 52 Cu   -0.01203   -0.00417    0.00422
 53 Cu    0.01282    0.00201    0.00500
 54 Cl    0.00441   -0.00040    0.00487
 55 Cl    0.00035    0.00171    0.01153
 56 Cl    0.03710    0.04346   -0.01639
 57 Cl   -0.05092    0.01475   -0.01210
 58 Cl    0.04356   -0.01540   -0.01519
 59 Cl   -0.01469   -0.02607    0.02398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.904227    1.861650   10.013350    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571712    0.509030   11.883925    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211946    0.526057   11.811372    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890557    1.826345   13.691208    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585537    0.519947   15.555782    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185347    0.533810   15.544607    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.910580    1.843226   17.432642    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.596325    0.513935   19.244022    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.176329    0.536344   19.228648    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559157    3.144399   11.834651    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583649    3.132174   15.543879    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.605397    3.165673   19.237311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.133203    1.826119   10.022423    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800529    0.528634   11.822233    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111573    1.840982   13.704337    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806651    0.524677   15.539546    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117113    1.817162   17.366600    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811541    0.535300   19.261750    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.524637    1.786212    9.956109    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.443104    4.488984    9.955446    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.173552    3.140121   11.819314    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813938    3.139832   11.817032    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496212    1.847464   13.693412    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489919    4.442748   13.679855    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195637    3.148444   15.558287    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802790    3.151757   15.540515    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.511803    1.842500   17.419735    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.508610    4.448807   17.425482    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.235849    3.096967   19.285158    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.836963    3.147378   19.216544    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.851108    4.458527   10.026933    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881434    7.067339   10.006974    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.566096    5.772233   11.882272    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.185933    5.754242   11.830217    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878932    4.437590   13.702104    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882383    7.065083   13.712385    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571937    5.751540   15.551487    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.182698    5.744819   15.553339    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871697    4.448646   17.435638    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.880648    7.061876   17.432198    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.555013    5.760702   19.223589    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.164284    5.806845   19.295931    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.076030    4.412319    9.997042    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.096628    7.068626    9.996460    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786134    5.747129   11.804953    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.099257    4.460662   13.706399    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.104946    7.075953   13.699189    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.791507    5.767203   15.559909    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124040    4.442609   17.409311    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116826    7.087447   17.364840    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.790279    5.743731   19.215443    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.513610    7.058179    9.996057    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.508100    7.056700   13.704592    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.468374    7.062302   17.432405    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.196956    4.442777   21.187252    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.520598    3.141757    8.054780    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.404161    5.664259    8.269616    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.554497    1.864140   20.970895    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.000008    7.035472   20.958414    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.574194    0.604325    8.261709    ( 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 21:50:08 -4309.899032  -2.73
iter:   2 21:50:55 -4309.916119  -3.20  -2.61
iter:   3 21:51:45 -4309.715433c -3.88  -2.60
iter:   4 21:52:31 -4309.707030c -4.41  -3.11
iter:   5 21:53:13 -4309.706470c -4.56  -3.33
iter:   6 21:53:56 -4309.704989c -5.21  -3.48
iter:   7 21:54:38 -4309.705022c -5.03  -3.63
iter:   8 21:55:23 -4309.705103c -5.85  -3.82
iter:   9 21:56:05 -4309.704612c -5.63  -3.91
iter:  10 21:56:50 -4309.704646c -6.13  -4.11c
iter:  11 21:57:35 -4309.704538c -6.24  -4.13c
iter:  12 21:58:18 -4309.704521c -6.80  -4.30c
iter:  13 21:59:04 -4309.704505c -6.60  -4.41c
iter:  14 21:59:55 -4309.704502c -7.92c -4.68c

Converged after 14 iterations.

Dipole moment: (-22.760288, -31.435655, 0.015989) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +443.213942
Potential:     -482.569845
External:        +0.000000
XC:            -4269.225917
Entropy (-ST):   -0.610375
Local:           -0.817494
--------------------------
Free energy:   -4310.009689
Extrapolated:  -4309.704502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.78355    1.94889
  0   317     -0.56217    1.61295
  0   318     -0.43118    1.05860
  0   319     -0.41526    0.97905

  1   316     -0.77099    1.94225
  1   317     -0.62560    1.77422
  1   318     -0.41717    0.98862
  1   319     -0.40032    0.90464


Fermi level: -0.41945

No gap

Forces in eV/Ang:
  0 Cu   -0.02299   -0.01757    0.00065
  1 Cu   -0.00249   -0.00268    0.00221
  2 Cu   -0.00423   -0.00825   -0.01774
  3 Cu   -0.01467   -0.00641   -0.01012
  4 Cu   -0.00310   -0.00557   -0.02328
  5 Cu   -0.00195    0.00134   -0.00006
  6 Cu   -0.01389   -0.01427   -0.00256
  7 Cu    0.01378    0.00995   -0.00322
  8 Cu   -0.00849   -0.00418    0.01073
  9 Cu    0.00486    0.00070    0.02385
 10 Cu   -0.01589   -0.00203    0.00286
 11 Cu   -0.00044    0.00731    0.01386
 12 Cu    0.00187   -0.01271   -0.01181
 13 Cu    0.02091    0.00695    0.00534
 14 Cu    0.00336   -0.02981   -0.01698
 15 Cu   -0.00062    0.00659   -0.01206
 16 Cu   -0.00167   -0.00012   -0.00307
 17 Cu   -0.00588   -0.01264   -0.01171
 18 Cu    0.00125   -0.01466   -0.02296
 19 Cu    0.02863    0.02068   -0.00028
 20 Cu   -0.01242   -0.01679   -0.01057
 21 Cu    0.01569    0.01369   -0.00965
 22 Cu    0.01466   -0.01579    0.01230
 23 Cu    0.00645    0.00747    0.02452
 24 Cu   -0.00920    0.00737    0.00946
 25 Cu    0.01461   -0.00261    0.00099
 26 Cu   -0.00787   -0.01218    0.00460
 27 Cu    0.00234    0.03186   -0.00010
 28 Cu   -0.00936    0.00304    0.02503
 29 Cu   -0.00824    0.00417    0.01023
 30 Cu   -0.00257   -0.00523   -0.00126
 31 Cu   -0.00161    0.00294   -0.02663
 32 Cu    0.01669   -0.00280    0.00392
 33 Cu   -0.01372    0.00105   -0.03291
 34 Cu   -0.00950    0.02326    0.00630
 35 Cu    0.00410    0.00182   -0.00365
 36 Cu   -0.00024    0.01361   -0.01602
 37 Cu    0.00750    0.00287   -0.01775
 38 Cu   -0.00472    0.00300   -0.02294
 39 Cu   -0.00723   -0.00579   -0.02512
 40 Cu   -0.00518   -0.01606    0.00336
 41 Cu    0.01064   -0.01562    0.01207
 42 Cu   -0.00591    0.01341    0.00987
 43 Cu    0.00547    0.00909   -0.00118
 44 Cu   -0.02358    0.02040    0.00197
 45 Cu    0.02628    0.01052   -0.01049
 46 Cu   -0.00576   -0.02266   -0.00502
 47 Cu    0.01892   -0.01018   -0.00054
 48 Cu    0.00280    0.02364   -0.02201
 49 Cu    0.01623   -0.00289   -0.01628
 50 Cu   -0.00218   -0.01517    0.01776
 51 Cu   -0.00533    0.00577    0.01573
 52 Cu   -0.01782    0.00817   -0.00002
 53 Cu    0.01433    0.00995   -0.00212
 54 Cl    0.00459   -0.00074    0.00650
 55 Cl    0.00349    0.00019    0.01919
 56 Cl    0.03477    0.00847    0.00057
 57 Cl   -0.02466    0.01988    0.02097
 58 Cl    0.01122   -0.02072    0.02772
 59 Cl   -0.02692    0.00230    0.03822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.901576    1.858684   10.015340    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571805    0.507616   11.883531    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.212354    0.525436   11.810734    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889833    1.825976   13.690612    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585366    0.519778   15.553319    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184947    0.533489   15.544643    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.908654    1.842256   17.433526    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.596640    0.514171   19.245212    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.176234    0.536331   19.231331    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559234    3.144530   11.839121    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581819    3.131581   15.543170    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.605312    3.167196   19.240382    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.133793    1.826529   10.024296    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.802533    0.528494   11.822105    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111619    1.837421   13.702002    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806285    0.525578   15.537883    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117713    1.817350   17.366440    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811156    0.533929   19.258725    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.525353    1.784110    9.953325    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.445333    4.491195    9.955382    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.173276    3.138518   11.818862    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.814565    3.141613   11.817066    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497400    1.846036   13.694535    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490238    4.442823   13.682520    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194883    3.148486   15.558999    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803949    3.151627   15.540640    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.510250    1.841548   17.419665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.508984    4.452070   17.424594    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.235037    3.097068   19.286611    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.836654    3.146958   19.215696    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.849870    4.456056   10.027083    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881654    7.068218    9.999526    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568329    5.772278   11.881767    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.183504    5.754105   11.826113    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878900    4.440230   13.702777    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882649    7.065211   13.711133    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571779    5.752865   15.548744    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184093    5.745794   15.551410    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871162    4.448512   17.432161    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.880593    7.061267   17.428919    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554263    5.759837   19.222805    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.164761    5.805685   19.295871    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.075680    4.416065   10.000775    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.097097    7.068614    9.997437    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.782768    5.748902   11.806847    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101670    4.461074   13.705942    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.104702    7.073979   13.698504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.793634    5.767113   15.559228    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124405    4.444800   17.407286    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117707    7.087146   17.363754    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.790293    5.741557   19.218822    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.513413    7.059840    9.998179    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506102    7.056926   13.704483    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.470352    7.063927   17.433490    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.197157    4.442857   21.186785    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.520946    3.142638    8.056648    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.417261    5.657391    8.267299    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.550786    1.865085   20.975119    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.994826    7.034000   20.963101    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.563415    0.611823    8.263286    ( 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 22:01:17 -4309.752484  -3.62
iter:   2 22:02:11 -4309.750674  -3.92  -2.94
iter:   3 22:03:03 -4309.709759c -4.59  -2.96
iter:   4 22:03:53 -4309.707846c -5.14  -3.45
iter:   5 22:04:41 -4309.707663c -5.07  -3.66
iter:   6 22:05:32 -4309.707333c -5.77  -3.97
iter:   7 22:06:27 -4309.707391c -6.15  -4.16c
iter:   8 22:07:09 -4309.707383c -7.14  -4.25c
iter:   9 22:07:54 -4309.707312c -6.40  -4.35c
iter:  10 22:08:40 -4309.707307c -7.01  -4.60c
iter:  11 22:09:25 -4309.707305c -7.03  -4.68c
iter:  12 22:10:10 -4309.707300c -7.63c -4.85c

Converged after 12 iterations.

Dipole moment: (-23.039639, -31.301997, 0.009995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +442.971816
Potential:     -482.373334
External:        +0.000000
XC:            -4269.179486
Entropy (-ST):   -0.610423
Local:           -0.821085
--------------------------
Free energy:   -4310.012512
Extrapolated:  -4309.707300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.78407    1.94851
  0   317     -0.56333    1.61255
  0   318     -0.43326    1.06255
  0   319     -0.41656    0.97916

  1   316     -0.77074    1.94138
  1   317     -0.62662    1.77369
  1   318     -0.41874    0.99003
  1   319     -0.40213    0.90727


Fermi level: -0.42073

No gap

Forces in eV/Ang:
  0 Cu   -0.00975   -0.00682    0.00318
  1 Cu   -0.00386   -0.00504    0.00062
  2 Cu    0.00151   -0.00057   -0.00867
  3 Cu   -0.00651   -0.00337   -0.00562
  4 Cu   -0.00451   -0.00401   -0.01322
  5 Cu   -0.00238    0.00131   -0.00490
  6 Cu   -0.00810   -0.00672    0.00358
  7 Cu    0.00574    0.00803    0.00168
  8 Cu   -0.00503   -0.00799    0.01203
  9 Cu    0.00738   -0.00033    0.00785
 10 Cu   -0.00864   -0.00164   -0.00260
 11 Cu   -0.00413    0.00462    0.00755
 12 Cu   -0.00351    0.00162   -0.00951
 13 Cu    0.01073    0.00530   -0.00182
 14 Cu    0.00221   -0.00998   -0.00706
 15 Cu    0.00110    0.00232   -0.00440
 16 Cu   -0.00483    0.00126   -0.00218
 17 Cu   -0.00197   -0.01134   -0.00003
 18 Cu   -0.00627   -0.00916   -0.01138
 19 Cu    0.02232    0.01269   -0.00067
 20 Cu   -0.00499   -0.00808   -0.01009
 21 Cu    0.00481    0.00312   -0.00421
 22 Cu    0.00546   -0.00915    0.00327
 23 Cu    0.00447    0.00467    0.00719
 24 Cu   -0.00741    0.00519    0.00555
 25 Cu    0.00970   -0.00482    0.00074
 26 Cu   -0.00571   -0.00131    0.00484
 27 Cu    0.00234    0.01920    0.00496
 28 Cu   -0.00710    0.00071    0.00865
 29 Cu   -0.00588   -0.00117    0.00836
 30 Cu    0.00208   -0.00633   -0.00612
 31 Cu   -0.00733   -0.00327   -0.01387
 32 Cu    0.00531    0.00533   -0.00064
 33 Cu   -0.00578   -0.00355   -0.01725
 34 Cu   -0.00009    0.00746    0.00438
 35 Cu    0.00160   -0.00019   -0.00201
 36 Cu    0.00709    0.01219   -0.00613
 37 Cu    0.00481    0.00386   -0.00714
 38 Cu   -0.00554   -0.00181   -0.00639
 39 Cu    0.00153   -0.00444   -0.01380
 40 Cu   -0.00086   -0.00713    0.00473
 41 Cu    0.00405   -0.00674    0.00029
 42 Cu   -0.00054    0.00912    0.00215
 43 Cu    0.00585    0.00136   -0.00191
 44 Cu   -0.00929    0.01375    0.00309
 45 Cu    0.01226    0.00316   -0.01042
 46 Cu   -0.00876   -0.01126   -0.00950
 47 Cu    0.01060   -0.00711   -0.00100
 48 Cu    0.00222    0.01209   -0.01053
 49 Cu    0.01064   -0.00362   -0.00842
 50 Cu    0.00217   -0.00541    0.01470
 51 Cu   -0.00041    0.00173    0.00889
 52 Cu   -0.00746    0.00675   -0.00266
 53 Cu    0.00647    0.00431    0.00114
 54 Cl    0.00324    0.00077    0.01668
 55 Cl   -0.00211    0.00398   -0.00044
 56 Cl    0.01238    0.01455    0.01415
 57 Cl   -0.03009    0.02058    0.00304
 58 Cl    0.01694   -0.02461    0.00784
 59 Cl   -0.01313   -0.01097    0.02478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.900877    1.856514   10.017242    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572263    0.506565   11.883755    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.213566    0.524461   11.810387    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889115    1.825608   13.690330    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584854    0.519108   15.550589    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184788    0.533419   15.543887    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906740    1.841604   17.433509    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.597993    0.515174   19.244336    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.175267    0.534898   19.232327    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559888    3.144484   11.843104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.579611    3.130920   15.542694    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.605187    3.167520   19.240997    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.135788    1.827202   10.025218    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.805403    0.528179   11.822120    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112034    1.834420   13.700178    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806294    0.526463   15.535822    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116876    1.817165   17.365912    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810954    0.531834   19.257695    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.527469    1.781923    9.952560    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.446681    4.494335    9.957050    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.172752    3.136524   11.818513    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.815665    3.143451   11.817007    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499023    1.844176   13.694763    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490542    4.443116   13.684167    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193725    3.148917   15.559375    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805378    3.151094   15.540772    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.509060    1.841267   17.420119    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.508951    4.455057   17.424769    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.232542    3.096288   19.288381    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.835467    3.147335   19.217145    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847275    4.453202   10.028251    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.880886    7.068533    9.994396    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568878    5.772394   11.881654    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.180294    5.754200   11.822697    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878564    4.442481   13.703544    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882636    7.065330   13.709831    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571970    5.754952   15.545914    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185049    5.746699   15.548878    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.870194    4.448974   17.429250    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.880612    7.060006   17.425124    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554241    5.757576   19.223655    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.166383    5.804886   19.295823    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.074058    4.419609   10.002989    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.097838    7.068794    9.997862    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.778975    5.751784   11.808925    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103793    4.461115   13.704971    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.103417    7.071377   13.697273    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795469    5.766530   15.558754    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124546    4.447240   17.404994    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120085    7.086916   17.361920    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.790407    5.740850   19.220760    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.513070    7.061433   10.000780    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504014    7.057782   13.704614    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.471979    7.064756   17.433439    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.198499    4.442979   21.188809    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.520410    3.144412    8.058729    ( 0.0000,  0.0000,  0.0000)
  56 Cl     0.424982    5.658992    8.267513    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.566424    1.870591   20.974059    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.007721    7.027676   20.964277    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.559316    0.612429    8.266834    ( 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 22:11:36 -4309.779820  -3.56
iter:   2 22:12:46 -4309.781897  -3.70  -2.83
iter:   3 22:13:40 -4309.711650c -4.39  -2.85
iter:   4 22:14:30 -4309.709598c -5.08  -3.42
iter:   5 22:15:26 -4309.709342c -5.12  -3.65
iter:   6 22:16:10 -4309.709067c -5.97  -3.96
iter:   7 22:16:53 -4309.709166c -5.84  -4.12c
iter:   8 22:17:37 -4309.709146c -7.17  -4.24c
iter:   9 22:18:23 -4309.709037c -6.30  -4.34c
iter:  10 22:19:10 -4309.709040c -6.83  -4.60c
iter:  11 22:19:54 -4309.709033c -6.93  -4.60c
iter:  12 22:20:38 -4309.709032c -8.30c -4.87c

Converged after 12 iterations.

Dipole moment: (-23.273832, -31.432689, 0.006744) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +442.989645
Potential:     -482.382171
External:        +0.000000
XC:            -4269.191099
Entropy (-ST):   -0.610530
Local:           -0.820142
--------------------------
Free energy:   -4310.014297
Extrapolated:  -4309.709032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.78205    1.94801
  0   317     -0.56235    1.61268
  0   318     -0.43294    1.06611
  0   319     -0.41556    0.97929

  1   316     -0.76765    1.94020
  1   317     -0.62517    1.77283
  1   318     -0.41699    0.98641
  1   319     -0.40207    0.91207


Fermi level: -0.41970

No gap

Forces in eV/Ang:
  0 Cu   -0.00001    0.00112    0.00440
  1 Cu   -0.00447   -0.00420   -0.00444
  2 Cu    0.00469    0.00789   -0.00170
  3 Cu    0.00451    0.00208   -0.00367
  4 Cu   -0.00196    0.00039    0.00153
  5 Cu   -0.00217    0.00184   -0.00358
  6 Cu   -0.00247   -0.00060   -0.00035
  7 Cu   -0.00677    0.00556    0.00456
  8 Cu    0.00253   -0.00920    0.01081
  9 Cu    0.00446   -0.00044   -0.00908
 10 Cu    0.00131    0.00006   -0.00678
 11 Cu   -0.00818    0.00018    0.00101
 12 Cu   -0.00985    0.01231   -0.00651
 13 Cu   -0.00059    0.00561   -0.00645
 14 Cu   -0.00121    0.00681   -0.00198
 15 Cu   -0.00188   -0.00060    0.00072
 16 Cu   -0.00523   -0.00070    0.00285
 17 Cu    0.00177   -0.00916   -0.00398
 18 Cu   -0.00972    0.00194   -0.00907
 19 Cu    0.01403   -0.00054   -0.00714
 20 Cu    0.00547    0.00178   -0.00362
 21 Cu   -0.00378   -0.00465   -0.00023
 22 Cu   -0.00404    0.00136   -0.00184
 23 Cu    0.00153   -0.00161   -0.00518
 24 Cu   -0.00164    0.00184    0.00191
 25 Cu   -0.00206   -0.00229   -0.00206
 26 Cu   -0.00495    0.00472    0.00512
 27 Cu    0.00193   -0.00042    0.00501
 28 Cu   -0.00469    0.00397    0.00219
 29 Cu   -0.00515   -0.00256   -0.00287
 30 Cu    0.00808   -0.00521   -0.01157
 31 Cu   -0.00816   -0.00682   -0.00452
 32 Cu   -0.00227    0.00764   -0.00578
 33 Cu    0.00119   -0.00861    0.00069
 34 Cu    0.00893   -0.00553    0.00004
 35 Cu   -0.00251   -0.00270   -0.00256
 36 Cu    0.00923    0.00286   -0.00043
 37 Cu    0.00610    0.00059    0.00450
 38 Cu   -0.00259   -0.00267    0.00583
 39 Cu    0.00850    0.00027    0.00545
 40 Cu    0.00621   -0.00092   -0.00189
 41 Cu   -0.00242   -0.00233   -0.00061
 42 Cu    0.00545    0.00283    0.00136
 43 Cu    0.00015   -0.00073    0.00094
 44 Cu    0.00490    0.00134   -0.00021
 45 Cu   -0.00155   -0.00256   -0.00777
 46 Cu   -0.00561    0.00319   -0.00856
 47 Cu    0.00140   -0.00232   -0.00508
 48 Cu   -0.00041   -0.00110    0.00339
 49 Cu    0.00115    0.00135    0.00228
 50 Cu    0.00597    0.00312    0.01018
 51 Cu    0.00479   -0.00286    0.00148
 52 Cu    0.00165    0.00067   -0.00574
 53 Cu    0.00243    0.00004   -0.00361
 54 Cl    0.00190    0.00143    0.00701
 55 Cl   -0.00280    0.00410    0.00704
 56 Cl    0.00871    0.00463    0.01176
 57 Cl   -0.00302    0.01324   -0.00176
 58 Cl   -0.00677   -0.01915    0.00521
 59 Cl   -0.01318   -0.00841    0.00552

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   138.584   138.582   0.5% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                    673.926   673.926   2.4% ||
Hamiltonian:                               252.209     0.561   0.0% |
 Atomic:                                     6.016     1.464   0.0% |
  XC Correction:                             4.552     4.552   0.0% |
 Calculate atomic Hamiltonians:             58.193    58.193   0.2% |
 Communicate:                                7.522     7.522   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.176     0.176   0.0% |
 XC 3D grid:                               179.739    26.472   0.1% |
  VdW-DF integral:                         153.267     6.363   0.0% |
   Convolution:                             10.077    10.077   0.0% |
   FFT:                                      5.472     5.472   0.0% |
   gather:                                  47.447    47.447   0.2% |
   hmm1:                                     3.107     3.107   0.0% |
   hmm2:                                     7.976     7.976   0.0% |
   iFFT:                                     5.822     5.822   0.0% |
   potential:                               61.885     0.726   0.0% |
    collect:                                 8.414     8.414   0.0% |
    p1:                                     30.800    30.800   0.1% |
    p2:                                     11.332    11.332   0.0% |
    sum:                                    10.612    10.612   0.0% |
   splines:                                  5.118     5.118   0.0% |
LCAO initialization:                       223.888     0.520   0.0% |
 LCAO eigensolver:                          10.612     0.002   0.0% |
  Blacs Orbital Layouts:                     0.654     0.001   0.0% |
   General diagonalize:                      0.642     0.642   0.0% |
   Redistribute coefs:                       0.007     0.007   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.007     0.007   0.0% |
  Distribute overlap matrix:                 9.713     0.001   0.0% |
   Scalapack redistribute:                   0.019     0.019   0.0% |
   blocked summation:                        9.692     9.692   0.0% |
  Potential matrix:                          0.116     0.116   0.0% |
  SparseAtomicCorrection:                    0.011     0.011   0.0% |
  Sum over cells:                            0.108     0.108   0.0% |
 LCAO to grid:                             210.547   210.547   0.8% |
 Set positions (LCAO WFS):                   2.208     0.014   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:                                    0.390     0.390   0.0% |
  Scalapack redistribute:                    0.023     0.023   0.0% |
  blocked summation:                         1.620     1.620   0.0% |
  mktci:                                     0.158     0.158   0.0% |
PWDescriptor:                                1.355     1.355   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                               26432.761   417.328   1.5% ||
 Davidson:                               20145.591  5204.490  18.6% |------|
  Apply H:                                1992.603  1959.449   7.0% |--|
   HMM T:                                   33.154    33.154   0.1% |
  Subspace diag:                          3438.175     0.119   0.0% |
   calc_h_matrix:                         2528.941   566.664   2.0% ||
    Apply H:                              1962.277  1927.926   6.9% |--|
     HMM T:                                 34.350    34.350   0.1% |
   diagonalize:                             96.783    96.783   0.3% |
   rotate_psi:                             812.333   812.333   2.9% ||
  calc. matrices:                         7437.690  3559.593  12.7% |----|
   Apply H:                               3878.097  3812.284  13.6% |----|
    HMM T:                                  65.813    65.813   0.2% |
  diagonalize:                             587.773   587.773   2.1% ||
  rotate_psi:                             1484.859  1484.859   5.3% |-|
 Density:                                 2120.303     0.025   0.0% |
  Atomic density matrices:                   6.154     6.154   0.0% |
  Mix:                                    1070.538  1070.538   3.8% |-|
  Multipole moments:                         0.507     0.507   0.0% |
  Pseudo density:                         1043.078  1043.056   3.7% ||
   Symmetrize density:                       0.023     0.023   0.0% |
 Hamiltonian:                             3617.628     8.340   0.0% |
  Atomic:                                   86.019    18.533   0.1% |
   XC Correction:                           67.486    67.486   0.2% |
  Calculate atomic Hamiltonians:           855.204   855.204   3.1% ||
  Communicate:                             102.154   102.154   0.4% |
  Poisson:                                   2.692     2.692   0.0% |
  XC 3D grid:                             2563.219   366.382   1.3% ||
   VdW-DF integral:                       2196.837    88.904   0.3% |
    Convolution:                           137.344   137.344   0.5% |
    FFT:                                    80.564    80.564   0.3% |
    gather:                                733.136   733.136   2.6% ||
    hmm1:                                   43.695    43.695   0.2% |
    hmm2:                                  114.358   114.358   0.4% |
    iFFT:                                   84.307    84.307   0.3% |
    potential:                             914.525    10.668   0.0% |
     collect:                              127.595   127.595   0.5% |
     p1:                                   446.471   446.471   1.6% ||
     p2:                                   160.656   160.656   0.6% |
     sum:                                  169.135   169.135   0.6% |
    splines:                                 0.005     0.005   0.0% |
 Orthonormalize:                           131.911     0.013   0.0% |
  calc_s_matrix:                            17.317    17.317   0.1% |
  inverse-cholesky:                          4.412     4.412   0.0% |
  projections:                              83.653    83.653   0.3% |
  rotate_psi_s:                             26.516    26.516   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     214.642   214.642   0.8% |
-------------------------------------------------------------------
Total:                                             27937.401 100.0%

Memory usage: 1.35 GiB
Date: Mon Oct 17 22:20:56 2022
