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

User:   thorkong@node061.cluster
Date:   Mon Oct 17 14:44:19 2022
Arch:   x86_64
Pid:    46849
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

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

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

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

Reference energy: -2556707.893378

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 256.50 MiB
  Calculator: 885.52 MiB
    Density: 47.05 MiB
      Arrays: 18.85 MiB
      Localized functions: 20.94 MiB
      Mixer: 7.25 MiB
    Hamiltonian: 12.84 MiB
      Arrays: 12.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.51 MiB
    Wavefunctions: 825.63 MiB
      Arrays psit_nG: 388.54 MiB
      Eigensolver: 418.15 MiB
      Projections: 1.69 MiB
      Projectors: 2.41 MiB
      PW-descriptor: 14.84 MiB

Total number of cores used: 32
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 4
                      2 x 2 x 8 (xc only)

Number of atoms: 64
Number of atomic orbitals: 940
Number of bands in calculation: 403
Number of valence electrons: 664
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     1.851874    1.842086   10.044767    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572048    0.518337   11.854739    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208369    0.549454   11.826759    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885044    1.836608   13.699605    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579320    0.526826   15.560947    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185437    0.522508   15.555968    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901068    1.854575   17.424612    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575906    0.561899   19.206760    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188310    0.488633   19.210481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574574    3.144633   11.846476    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575916    3.143785   15.552326    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.546349    3.145891   19.206137    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.147069    1.821677   10.043621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794000    0.540777   11.820405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114080    1.831917   13.694773    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808982    0.523918   15.556714    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113100    1.827061   17.396972    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807880    0.526790   19.217827    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494064    1.763231    9.932089    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496146    4.525263    9.931071    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.207669    3.147945   11.830838    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.791432    3.139321   11.831411    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501104    1.833097   13.705422    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500286    4.451342   13.700374    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191019    3.143173   15.550169    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806714    3.142761   15.552225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483820    1.848780   17.430757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.483576    4.446716   17.420218    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195113    3.070202   19.320757    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.840799    3.127025   19.209886    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.850636    4.467419   10.041562    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883456    7.067453   10.032493    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578168    5.767618   11.853682    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207330    5.746015   11.820678    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884398    4.451712   13.698510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882140    7.070634   13.694193    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577138    5.762455   15.555937    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190200    5.761333   15.545038    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899950    4.455283   17.419419    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897387    7.053708   17.430112    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.544416    5.772752   19.207193    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197353    5.832220   19.317966    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.144990    4.448863   10.045121    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115261    7.033008   10.044024    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790284    5.740371   11.826573    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115409    4.450638   13.698320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111993    7.067752   13.689826    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806194    5.757852   15.551058    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116689    4.449777   17.404260    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119110    7.076103   17.395949    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839650    5.752596   19.206190    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.502840    7.106124   10.040718    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505854    7.072213   13.694900    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482985    7.045347   17.423899    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.111134    4.453599   21.202893    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.580310    3.143724    8.048163    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.867046    5.767436    8.237027    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.561128    1.853895   21.006449    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.840224    7.039810   21.008038    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.093286    0.367959    8.057112    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.130126    5.740935    8.244573    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.824339    1.826908   21.013856    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.561128    7.353895   21.006449    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.699919    0.405738    8.070012    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:49:44 -4684.498778
iter:   2 14:50:45 -4525.033060  +0.35  -0.83
iter:   3 14:51:38 -4466.284816  -0.72  -1.15
iter:   4 14:52:31 -4455.237668  -1.74  -1.34
iter:   5 14:53:24 -4454.601536  -1.73  -1.46
iter:   6 14:54:18 -4451.779133  -1.94  -1.53
iter:   7 14:55:11 -4451.105403  -2.55  -1.62
iter:   8 14:56:04 -4450.380168  -2.42  -1.71
iter:   9 14:56:58 -4449.593667  -2.08  -1.85
iter:  10 14:57:51 -4449.267168  -2.60  -2.15
iter:  11 14:58:45 -4449.032458  -3.26  -2.36
iter:  12 14:59:38 -4448.792801  -3.15  -2.37
iter:  13 15:00:31 -4448.831281c -3.19  -2.43
iter:  14 15:01:25 -4448.762839c -3.52  -2.47
iter:  15 15:02:18 -4448.737275c -3.70  -2.67
iter:  16 15:03:11 -4448.731694c -3.94  -2.78
iter:  17 15:04:05 -4448.714759c -4.55  -2.96
iter:  18 15:04:59 -4448.712093c -4.60  -3.05
iter:  19 15:05:55 -4448.713944c -4.85  -3.19
iter:  20 15:07:05 -4448.709100c -5.56  -3.35
iter:  21 15:07:59 -4448.707398c -5.19  -3.44
iter:  22 15:08:52 -4448.710248c -5.30  -3.54
iter:  23 15:09:45 -4448.708126c -5.80  -3.59
iter:  24 15:10:38 -4448.707744c -6.80  -3.70
iter:  25 15:11:32 -4448.707487c -6.22  -3.73
iter:  26 15:12:25 -4448.707606c -5.93  -3.78
iter:  27 15:13:18 -4448.707497c -6.72  -3.87
iter:  28 15:14:11 -4448.707371c -7.16  -3.98
iter:  29 15:15:04 -4448.707265c -6.57  -4.05c
iter:  30 15:15:58 -4448.707134c -7.26  -4.22c
iter:  31 15:16:51 -4448.707399c -6.68  -4.32c
iter:  32 15:17:44 -4448.707125c -7.51c -4.41c

Converged after 32 iterations.

Dipole moment: (-4.305298, -39.863000, 0.097360) |e|*Ang

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

Kinetic:       +537.596989
Potential:     -557.045826
External:        +0.000000
XC:            -4428.120415
Entropy (-ST):   -0.738409
Local:           -0.768669
--------------------------
Free energy:   -4449.076330
Extrapolated:  -4448.707125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.66601    1.80550
  0   331     -0.62451    1.71950
  0   332     -0.60065    1.65687
  0   333     -0.43876    0.97783

  1   330     -0.64898    1.77348
  1   331     -0.61557    1.69722
  1   332     -0.47797    1.17216
  1   333     -0.30441    0.39952


Fermi level: -0.44319

No gap

Forces in eV/Ang:
  0 Cu    0.17495    0.15703   -0.42751
  1 Cu   -0.04923   -0.02274    0.24874
  2 Cu    0.10063   -0.06495    0.11589
  3 Cu    0.00580   -0.02100    0.01932
  4 Cu    0.01206    0.01913   -0.03629
  5 Cu    0.00028   -0.00633   -0.02266
  6 Cu    0.11517   -0.06489   -0.17498
  7 Cu    0.20711   -0.55698   -0.22124
  8 Cu   -0.24277    0.55414   -0.25366
  9 Cu   -0.01315   -0.01288   -0.06035
 10 Cu   -0.00220   -0.02235   -0.04701
 11 Cu    0.21997    0.73799   -0.21526
 12 Cu   -0.20808    0.04862   -0.45094
 13 Cu   -0.05162   -0.09173    0.07492
 14 Cu   -0.01781    0.00332    0.05722
 15 Cu   -0.01138   -0.00027   -0.02631
 16 Cu   -0.04989   -0.04707   -0.36812
 17 Cu    0.06927    0.66848   -2.67343
 18 Cu    0.00715    0.21235   -0.21393
 19 Cu   -0.01842   -0.25541   -0.18867
 20 Cu   -0.09020   -0.02252   -0.05806
 21 Cu    0.09290    0.02562   -0.03901
 22 Cu    0.01093    0.02794    0.06692
 23 Cu   -0.02198   -0.02289   -0.00328
 24 Cu    0.01932    0.02856   -0.00719
 25 Cu   -0.01124    0.00381   -0.01239
 26 Cu   -0.05013   -0.08822   -0.14993
 27 Cu    0.09479    0.02735    0.04385
 28 Cu    0.01234    0.23686    0.16248
 29 Cu   -0.25627    0.59605   -0.14558
 30 Cu    0.26439   -0.55942    0.05126
 31 Cu   -0.00566    0.34480    0.83342
 32 Cu    0.04637    0.04599    0.35499
 33 Cu    0.05236    0.08632    0.14413
 34 Cu    0.00897   -0.00351   -0.00395
 35 Cu    0.01010    0.00466    0.03867
 36 Cu    0.01866   -0.00035   -0.04515
 37 Cu   -0.01725   -0.03325   -0.06224
 38 Cu   -0.09459   -0.01458    0.03920
 39 Cu    0.08508    0.08357   -0.11199
 40 Cu    0.21551   -0.19720    0.27844
 41 Cu   -0.02201   -0.25162    0.17162
 42 Cu   -0.22506   -0.69451    0.20023
 43 Cu   -0.20823    0.60222    0.17159
 44 Cu   -0.11275    0.06696    0.16542
 45 Cu    0.00749    0.02181    0.04334
 46 Cu   -0.00938   -0.01873    0.03031
 47 Cu   -0.00102    0.01754   -0.00466
 48 Cu    0.00267    0.01746    0.05833
 49 Cu    0.03810    0.02835   -0.33013
 50 Cu   -0.17659   -0.70832   -0.17980
 51 Cu    0.22361   -0.19450   -0.18406
 52 Cu   -0.00211    0.00706    0.02252
 53 Cu   -0.12773    0.06124   -0.17972
 54 Cl    0.00486    0.06885   -0.41592
 55 Cl   -0.07693   -0.09549    0.45785
 56 Cl    2.71209   -3.71105   -0.60520
 57 Cl    2.74784    0.00903    0.75596
 58 Cl   -2.69983   -0.34402    0.77047
 59 Cl   -3.17598    3.79445   -0.22941
 60 Cl   -2.71993   -0.03237   -0.72627
 61 Cl   -2.71959    4.63955    1.06824
 62 Cl    2.65371   -5.41826    1.99299
 63 Cl    3.25327    0.33629    0.40970

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.857381    1.847029   10.031310    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570498    0.517621   11.862569    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211536    0.547410   11.830407    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885226    1.835947   13.700213    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579700    0.527428   15.559805    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185446    0.522309   15.555255    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.904693    1.852532   17.419104    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.582425    0.544367   19.199796    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.180668    0.506076   19.202497    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574160    3.144228   11.844576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575847    3.143081   15.550846    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.553273    3.169121   19.199361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.140519    1.823207   10.029427    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.792375    0.537890   11.822763    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113519    1.832021   13.696574    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808624    0.523909   15.555886    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111530    1.825579   17.385385    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810060    0.547832   19.133676    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494289    1.769915    9.925355    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.495566    4.517224    9.925132    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.204830    3.147236   11.829011    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794356    3.140127   11.830183    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501448    1.833976   13.707528    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499594    4.450622   13.700271    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191627    3.144072   15.549943    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806360    3.142881   15.551835    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.482242    1.846003   17.426038    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486560    4.447577   17.421598    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195502    3.077658   19.325871    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.832732    3.145787   19.205304    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.858958    4.449810   10.043175    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883278    7.078306   10.058726    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579628    5.769066   11.864856    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.208978    5.748732   11.825215    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884680    4.451601   13.698386    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882458    7.070781   13.695410    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577725    5.762444   15.554516    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189657    5.760286   15.543079    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.896972    4.454824   17.420653    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900065    7.056338   17.426587    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.551200    5.766545   19.215957    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196660    5.824300   19.323368    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.137906    4.427002   10.051424    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.108707    7.051964   10.049425    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786735    5.742479   11.831780    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115645    4.451324   13.699684    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111698    7.067162   13.690780    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806162    5.758404   15.550911    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116773    4.450327   17.406096    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120309    7.076995   17.385557    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.834091    5.730300   19.200530    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.509878    7.100002   10.034924    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505787    7.072435   13.695609    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478964    7.047275   17.418242    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.111287    4.455766   21.189801    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.577889    3.140718    8.062575    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.952414    5.650624    8.217978    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.647621    1.854179   21.030244    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.755243    7.028982   21.032290    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.993316    0.487396    8.049891    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.044511    5.739917    8.221712    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.738735    1.972946   21.047481    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.644658    7.183345   21.069182    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.802322    0.416323    8.082908    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:19:07 -4453.715433  -1.55
iter:   2 15:20:00 -4454.558278  -2.41  -2.21
iter:   3 15:20:53 -4453.212081  -2.72  -2.11
iter:   4 15:21:46 -4452.827641  -3.71  -2.38
iter:   5 15:22:40 -4452.710418  -3.05  -2.53
iter:   6 15:23:33 -4452.670051c -3.66  -2.60
iter:   7 15:24:26 -4452.660144c -3.76  -2.80
iter:   8 15:25:19 -4452.639681c -3.68  -2.90
iter:   9 15:26:12 -4452.638052c -4.66  -3.17
iter:  10 15:27:05 -4452.633908c -5.14  -3.25
iter:  11 15:27:58 -4452.628810c -4.57  -3.31
iter:  12 15:28:52 -4452.626012c -4.93  -3.46
iter:  13 15:29:44 -4452.625797c -5.56  -3.72
iter:  14 15:30:37 -4452.625768c -5.68  -3.84
iter:  15 15:31:30 -4452.625663c -5.69  -4.02c
iter:  16 15:32:24 -4452.625624c -6.35  -4.16c
iter:  17 15:33:17 -4452.625785c -6.35  -4.29c
iter:  18 15:34:09 -4452.625555c -7.02  -4.35c
iter:  19 15:35:02 -4452.625507c -7.03  -4.52c
iter:  20 15:35:56 -4452.625568c -7.37  -4.65c
iter:  21 15:36:49 -4452.625551c -7.82c -4.87c

Converged after 21 iterations.

Dipole moment: (-23.618637, -40.239308, 0.045533) |e|*Ang

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

Kinetic:       +508.310395
Potential:     -535.737829
External:        +0.000000
XC:            -4424.223010
Entropy (-ST):   -0.637628
Local:           -0.656293
--------------------------
Free energy:   -4452.944365
Extrapolated:  -4452.625551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.97393    1.93908
  0   331     -0.82109    1.74694
  0   332     -0.74784    1.53689
  0   333     -0.61923    0.95676

  1   330     -0.89525    1.87091
  1   331     -0.79431    1.68161
  1   332     -0.63136    1.01735
  1   333     -0.44758    0.28296


Fermi level: -0.62789

No gap

Forces in eV/Ang:
  0 Cu    0.12047    0.04212   -0.44456
  1 Cu   -0.00557    0.02564    0.17407
  2 Cu    0.05854   -0.03165    0.11621
  3 Cu    0.00945   -0.01162    0.01559
  4 Cu    0.01268    0.01600   -0.04435
  5 Cu   -0.00168   -0.00568   -0.02921
  6 Cu    0.06880   -0.03109   -0.15768
  7 Cu    0.05169   -0.26716    0.08317
  8 Cu   -0.07786    0.23683    0.08479
  9 Cu   -0.00502   -0.05302   -0.03393
 10 Cu    0.00406   -0.00810   -0.05090
 11 Cu    0.13977    0.34434    0.04231
 12 Cu   -0.15758   -0.01628   -0.50706
 13 Cu   -0.05290   -0.03239    0.09604
 14 Cu   -0.02026    0.01041    0.04369
 15 Cu   -0.00986   -0.00229   -0.03328
 16 Cu    0.04564    0.05157   -0.31603
 17 Cu    0.01825    0.02396    0.20629
 18 Cu    0.01933    0.17080   -0.18165
 19 Cu   -0.01920   -0.18145   -0.16029
 20 Cu   -0.06159   -0.03824   -0.02629
 21 Cu    0.05937   -0.00257   -0.00368
 22 Cu    0.00950    0.02924    0.04175
 23 Cu   -0.01523   -0.02676   -0.00460
 24 Cu    0.01282    0.02938   -0.00079
 25 Cu   -0.01220    0.01624   -0.01141
 26 Cu   -0.10526    0.00871   -0.20835
 27 Cu    0.03939    0.01965   -0.01843
 28 Cu    0.02542    0.18785    0.17179
 29 Cu   -0.15501    0.46373   -0.15903
 30 Cu    0.15337   -0.47943    0.17624
 31 Cu   -0.02714    0.09126   -0.19738
 32 Cu    0.01468    0.00875    0.23321
 33 Cu    0.05823    0.06299    0.11737
 34 Cu    0.01001   -0.01521    0.00029
 35 Cu    0.00934    0.00714    0.03608
 36 Cu    0.02176   -0.01157   -0.03934
 37 Cu   -0.01256   -0.03346   -0.04078
 38 Cu   -0.05484    0.00550   -0.00205
 39 Cu    0.09280    0.00662   -0.14290
 40 Cu    0.16303   -0.03922    0.37504
 41 Cu   -0.02590   -0.19407    0.17176
 42 Cu   -0.14061   -0.34806   -0.04446
 43 Cu   -0.07315    0.29009   -0.09148
 44 Cu   -0.08547    0.05089    0.13147
 45 Cu    0.00016    0.00987    0.04924
 46 Cu   -0.01046   -0.01373    0.04164
 47 Cu   -0.00826    0.00685   -0.01323
 48 Cu    0.01885    0.03246   -0.01525
 49 Cu   -0.01500   -0.04670   -0.24223
 50 Cu   -0.11142   -0.32736    0.04265
 51 Cu    0.11465   -0.16189   -0.21275
 52 Cu   -0.00044    0.00867    0.02581
 53 Cu   -0.07866    0.03132   -0.15880
 54 Cl   -0.00473    0.06500   -0.38411
 55 Cl   -0.09091   -0.07907    0.38477
 56 Cl    1.82105   -1.83835   -0.26848
 57 Cl    1.66516   -0.04183    0.22276
 58 Cl   -1.75356   -0.09663    0.19220
 59 Cl   -2.18032    2.19108    0.46897
 60 Cl   -1.67158    0.00340   -0.22749
 61 Cl   -1.81508    2.04681    0.27823
 62 Cl    1.89456   -2.44512   -0.09280
 63 Cl    2.12325    0.28639    0.52655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.862888    1.851971   10.017854    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.568949    0.516906   11.870398    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.214704    0.545365   11.834055    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885409    1.835286   13.700821    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580079    0.528030   15.558662    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185454    0.522110   15.554541    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.908318    1.850490   17.413597    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.588944    0.526835   19.192832    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.173027    0.523518   19.194512    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.573746    3.143822   11.842677    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575777    3.142378   15.549367    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.560197    3.192350   19.192586    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.133969    1.824738   10.015233    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.790750    0.535002   11.825121    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112959    1.832126   13.698375    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808265    0.523901   15.555058    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109959    1.824098   17.373797    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812241    0.568874   19.049525    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494514    1.776599    9.918621    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.494986    4.509184    9.919193    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201990    3.146528   11.827183    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.797280    3.140934   11.828955    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501792    1.834856   13.709635    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498903    4.449901   13.700168    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192235    3.144971   15.549717    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806006    3.143001   15.551445    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.480664    1.843227   17.421319    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489544    4.448438   17.422979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195890    3.085113   19.330985    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.824666    3.164548   19.200721    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.867280    4.432201   10.044789    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883100    7.089159   10.084960    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581087    5.770513   11.876030    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.210626    5.751449   11.829752    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884963    4.451491   13.698261    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882776    7.070927   13.696628    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578313    5.762433   15.553095    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189114    5.759240   15.541120    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.893995    4.454365   17.421887    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.902743    7.058969   17.423062    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.557983    5.760338   19.224722    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195968    5.816380   19.328770    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.130822    4.405141   10.057727    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.102152    7.070920   10.054826    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.783186    5.744586   11.836987    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115880    4.452011   13.701048    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111403    7.066573   13.691734    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806130    5.758956   15.550765    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116857    4.450876   17.407932    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.121509    7.077887   17.375166    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.828533    5.708004   19.194871    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.516917    7.093879   10.029131    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505721    7.072657   13.696318    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.474944    7.049202   17.412585    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.111440    4.457933   21.176710    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.575467    3.137713    8.076986    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.037782    5.533812    8.198928    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.734114    1.854463   21.054039    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.670261    7.018153   21.056542    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.893346    0.606833    8.042670    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.958896    5.738898    8.198851    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.653131    2.118984   21.081106    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.728189    7.012796   21.131915    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.904724    0.426909    8.095805    ( 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 15:38:12 -4455.278666  -1.71
iter:   2 15:39:05 -4455.624795  -2.59  -2.28
iter:   3 15:39:59 -4454.844105  -2.89  -2.20
iter:   4 15:40:52 -4454.525156  -3.63  -2.42
iter:   5 15:41:45 -4454.467995  -3.09  -2.62
iter:   6 15:42:38 -4454.453635c -3.68  -2.80
iter:   7 15:43:31 -4454.441153c -4.33  -2.94
iter:   8 15:44:24 -4454.432538c -3.97  -3.04
iter:   9 15:45:17 -4454.428478c -4.43  -3.28
iter:  10 15:46:11 -4454.426842c -5.10  -3.43
iter:  11 15:47:04 -4454.425587c -5.20  -3.45
iter:  12 15:47:57 -4454.425421c -5.52  -3.65
iter:  13 15:48:50 -4454.425459c -5.73  -3.72
iter:  14 15:49:46 -4454.424821c -5.55  -3.83
iter:  15 15:50:39 -4454.424572c -5.88  -4.09c
iter:  16 15:51:33 -4454.424483c -6.64  -4.23c
iter:  17 15:52:26 -4454.424543c -6.26  -4.30c
iter:  18 15:53:18 -4454.424516c -7.50c -4.44c

Converged after 18 iterations.

Dipole moment: (-37.970880, -39.293084, 0.000700) |e|*Ang

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

Kinetic:       +494.060269
Potential:     -525.515000
External:        +0.000000
XC:            -4422.017705
Entropy (-ST):   -0.596630
Local:           -0.653765
--------------------------
Free energy:   -4454.722831
Extrapolated:  -4454.424516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.13029    1.96799
  0   331     -0.91025    1.74392
  0   332     -0.82592    1.49113
  0   333     -0.70467    0.93142

  1   330     -0.97408    1.85604
  1   331     -0.87648    1.65863
  1   332     -0.72166    1.01624
  1   333     -0.52124    0.24442


Fermi level: -0.71841

No gap

Forces in eV/Ang:
  0 Cu    0.06703   -0.03469   -0.39265
  1 Cu    0.03940    0.07087    0.10335
  2 Cu    0.01623    0.00520    0.11383
  3 Cu    0.01155   -0.00005    0.01472
  4 Cu    0.01655    0.01124   -0.06231
  5 Cu   -0.00749   -0.00370   -0.04615
  6 Cu    0.02406    0.00584   -0.14206
  7 Cu   -0.05288   -0.01307    0.31119
  8 Cu    0.03465   -0.03208    0.32869
  9 Cu    0.00306   -0.08823   -0.01658
 10 Cu    0.00973    0.00464   -0.05647
 11 Cu    0.07193    0.00441    0.25724
 12 Cu   -0.09436   -0.00558   -0.42384
 13 Cu   -0.05933    0.02587    0.11860
 14 Cu   -0.02119    0.01617    0.03084
 15 Cu   -0.00756   -0.00487   -0.05075
 16 Cu    0.17267    0.16911   -0.31092
 17 Cu    0.00544   -0.23834    1.32593
 18 Cu    0.02718    0.11791   -0.10616
 19 Cu   -0.01652   -0.09696   -0.09739
 20 Cu   -0.02791   -0.05098    0.00766
 21 Cu    0.02078   -0.03099    0.03311
 22 Cu    0.00779    0.02915    0.02068
 23 Cu   -0.00981   -0.02875   -0.00807
 24 Cu    0.00730    0.03156   -0.00282
 25 Cu   -0.01369    0.02535   -0.01218
 26 Cu   -0.19534    0.12844   -0.29994
 27 Cu   -0.02025    0.00978   -0.08572
 28 Cu    0.02981    0.13300    0.13923
 29 Cu   -0.03008    0.34761   -0.26785
 30 Cu    0.02085   -0.41799    0.35485
 31 Cu   -0.03423   -0.07501   -0.74480
 32 Cu   -0.01856   -0.02751    0.12426
 33 Cu    0.06473    0.03917    0.09081
 34 Cu    0.01145   -0.02431   -0.00089
 35 Cu    0.00898    0.00834    0.04367
 36 Cu    0.02393   -0.01884   -0.03747
 37 Cu   -0.00930   -0.03449   -0.02961
 38 Cu   -0.01276    0.03077   -0.04784
 39 Cu    0.12237   -0.08267   -0.18886
 40 Cu    0.09799    0.07322    0.35355
 41 Cu   -0.02778   -0.12718    0.13116
 42 Cu   -0.07256   -0.04388   -0.24462
 43 Cu    0.02756    0.01954   -0.28640
 44 Cu   -0.05550    0.03002    0.09483
 45 Cu   -0.00593   -0.00012    0.05070
 46 Cu   -0.01367   -0.00852    0.05359
 47 Cu   -0.01314   -0.00283   -0.02722
 48 Cu    0.03515    0.04498   -0.07767
 49 Cu   -0.08497   -0.12707   -0.18296
 50 Cu   -0.04992    0.02116    0.24075
 51 Cu    0.01431   -0.15187   -0.17059
 52 Cu    0.00294    0.00635    0.03312
 53 Cu   -0.03171   -0.00297   -0.14096
 54 Cl   -0.01287    0.05103   -0.26748
 55 Cl   -0.11254   -0.05601    0.23793
 56 Cl    1.10431   -0.58671   -0.22964
 57 Cl    0.91991   -0.02055   -0.19629
 58 Cl   -1.03853   -0.00902   -0.23168
 59 Cl   -1.22639    1.02168    0.73487
 60 Cl   -0.92049   -0.02579    0.17101
 61 Cl   -1.05797    0.48790    0.12717
 62 Cl    1.12472   -0.79903   -0.66827
 63 Cl    1.20812    0.31778    0.47433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.870528    1.848326    9.973843    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573250    0.524725   11.882153    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.216627    0.545860   11.846804    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886695    1.835254   13.702475    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581927    0.529299   15.551717    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184625    0.521692   15.549403    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.911126    1.851056   17.397648    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.583348    0.524693   19.227014    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.176561    0.520658   19.230591    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574069    3.134036   11.840766    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576852    3.142864   15.543055    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.568436    3.193759   19.220801    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.123262    1.824181    9.967739    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.784117    0.537753   11.838347    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110589    1.833921   13.701862    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807414    0.523362   15.549406    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.129016    1.842764   17.338910    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812930    0.543316   19.193008    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.497533    1.789921    9.906599    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.493134    4.498129    9.908174    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.198787    3.140855   11.827959    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799697    3.137534   11.832572    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502669    1.838118   13.712008    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497789    4.446689   13.699270    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193068    3.148501   15.549396    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804476    3.145812   15.550080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.458972    1.857338   17.387919    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.487420    4.449555   17.413542    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199207    3.100137   19.346605    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.821016    3.203782   19.170881    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.869919    4.385219   10.084145    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879302    7.081284   10.003529    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579090    5.767524   11.890232    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.217859    5.755894   11.839987    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886242    4.448795   13.698158    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883783    7.071856   13.701512    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580986    5.760346   15.548889    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188063    5.755379   15.537763    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892465    4.457754   17.416638    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.916399    7.049920   17.402010    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569102    5.768200   19.264217    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.192864    5.801983   19.343508    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.122507    4.399416   10.030890    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.104944    7.073835   10.023327    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.776899    5.747994   11.847694    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115234    4.452025   13.706716    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109877    7.065606   13.697705    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804673    5.758665   15.547745    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120753    4.455879   17.399405    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.112148    7.063852   17.354495    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.822785    5.709463   19.221304    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.518781    7.076820   10.010012    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506044    7.073370   13.700013    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.471274    7.048949   17.396752    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.110021    4.463670   21.146573    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.562910    3.131391    8.103903    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.163446    5.464214    8.172745    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.839405    1.852200   21.033247    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.551896    7.016725   21.031849    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.753586    0.724699    8.123755    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.853577    5.736002    8.216881    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.532589    2.178799   21.096521    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.856039    6.917558   21.060405    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.042558    0.462516    8.148838    ( 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 15:54:42 -4461.340768  -1.36
iter:   2 15:55:35 -4463.877424  -1.74  -1.78
iter:   3 15:56:28 -4459.373301  -1.95  -1.77
iter:   4 15:57:21 -4456.181585  -2.51  -1.99
iter:   5 15:58:15 -4455.733297  -3.17  -2.29
iter:   6 15:59:08 -4455.666422  -3.34  -2.47
iter:   7 16:00:01 -4455.616133c -3.15  -2.62
iter:   8 16:01:03 -4455.591394c -3.90  -2.81
iter:   9 16:01:59 -4455.587613c -3.58  -2.89
iter:  10 16:02:53 -4455.581015c -4.54  -3.16
iter:  11 16:03:47 -4455.573172c -4.70  -3.17
iter:  12 16:04:41 -4455.571918c -4.52  -3.33
iter:  13 16:05:36 -4455.569598c -5.04  -3.48
iter:  14 16:06:30 -4455.569348c -5.66  -3.67
iter:  15 16:07:24 -4455.569051c -5.82  -3.72
iter:  16 16:08:18 -4455.569071c -5.96  -3.84
iter:  17 16:09:13 -4455.568929c -6.58  -4.03c
iter:  18 16:10:07 -4455.568887c -6.90  -4.20c
iter:  19 16:11:00 -4455.568858c -7.01  -4.27c
iter:  20 16:11:54 -4455.568856c -7.09  -4.35c
iter:  21 16:12:48 -4455.568855c -7.93c -4.46c

Converged after 21 iterations.

Dipole moment: (-43.571271, -37.618133, 0.017093) |e|*Ang

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

Kinetic:       +499.273738
Potential:     -530.488187
External:        +0.000000
XC:            -4423.419345
Entropy (-ST):   -0.577109
Local:           -0.646506
--------------------------
Free energy:   -4455.857409
Extrapolated:  -4455.568855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.02019    1.97123
  0   331     -0.78531    1.73482
  0   332     -0.70138    1.47732
  0   333     -0.58263    0.92590

  1   330     -0.83522    1.83017
  1   331     -0.74426    1.62545
  1   332     -0.60112    1.01818
  1   333     -0.39269    0.22853


Fermi level: -0.59748

No gap

Forces in eV/Ang:
  0 Cu   -0.00233    0.06649    0.00653
  1 Cu   -0.03510   -0.00852   -0.11867
  2 Cu    0.00054   -0.01772   -0.01036
  3 Cu    0.01089    0.01426    0.01961
  4 Cu    0.01276   -0.00402   -0.06554
  5 Cu   -0.00654   -0.00614   -0.05370
  6 Cu   -0.01634   -0.02532    0.03237
  7 Cu   -0.08002   -0.11418   -0.11789
  8 Cu    0.07297    0.15748   -0.09584
  9 Cu   -0.08514   -0.11825   -0.05724
 10 Cu    0.03413    0.03726   -0.07802
 11 Cu   -0.02815    0.10127   -0.03174
 12 Cu    0.14244    0.43176    0.52398
 13 Cu    0.03212   -0.06842   -0.06546
 14 Cu   -0.01220    0.01353    0.01497
 15 Cu   -0.00365   -0.00344   -0.01208
 16 Cu   -0.07408   -0.10047    0.15016
 17 Cu   -0.02504    0.19467    0.34279
 18 Cu   -0.00840   -0.06715    0.20969
 19 Cu   -0.05013    0.05342    0.12588
 20 Cu    0.03842   -0.09645    0.05204
 21 Cu    0.03755   -0.00594   -0.00776
 22 Cu    0.00032    0.02146    0.01762
 23 Cu   -0.00449   -0.01883   -0.00517
 24 Cu   -0.02304    0.03795   -0.05322
 25 Cu   -0.01086    0.03348   -0.02881
 26 Cu    0.10016   -0.16619    0.14144
 27 Cu   -0.04106    0.08767   -0.06473
 28 Cu    0.06039   -0.09331   -0.15717
 29 Cu    0.05382   -0.07453   -0.07796
 30 Cu   -0.04509    0.04205   -0.04630
 31 Cu    0.00495   -0.21816   -0.32796
 32 Cu   -0.00260    0.03562   -0.06711
 33 Cu   -0.02858    0.08969   -0.05080
 34 Cu    0.00932   -0.02147   -0.02083
 35 Cu    0.00586    0.00482    0.01669
 36 Cu    0.02053   -0.01329   -0.04118
 37 Cu    0.00300   -0.02527   -0.04946
 38 Cu   -0.03605   -0.00735    0.01291
 39 Cu   -0.05937    0.12492    0.07799
 40 Cu   -0.14210   -0.53722   -0.69640
 41 Cu    0.02770    0.08148   -0.22954
 42 Cu    0.02460   -0.09283    0.02152
 43 Cu    0.07589    0.09509    0.05979
 44 Cu    0.01933    0.00947   -0.00668
 45 Cu   -0.00783   -0.01284    0.01733
 46 Cu   -0.00380   -0.00649    0.03829
 47 Cu   -0.02282   -0.01979   -0.04988
 48 Cu    0.08684    0.08849    0.04584
 49 Cu    0.06036    0.06899    0.12230
 50 Cu    0.03819   -0.04537   -0.07993
 51 Cu   -0.06701   -0.23732    0.16849
 52 Cu   -0.00373    0.00107    0.02947
 53 Cu    0.00262    0.03388    0.01180
 54 Cl   -0.01278    0.00241    0.23699
 55 Cl   -0.13871    0.04269   -0.20498
 56 Cl    0.44342   -0.16769    0.09250
 57 Cl    0.32670    0.08780    0.15989
 58 Cl   -0.35872   -0.05033    0.22500
 59 Cl   -0.46195   -0.02381   -0.17464
 60 Cl   -0.30632   -0.10874   -0.13774
 61 Cl   -0.44784    0.10284   -0.07614
 62 Cl    0.52144    0.08970    0.44494
 63 Cl    0.38300    0.33172   -0.10312

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.872346    1.854718    9.961532    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570564    0.526221   11.871460    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.217117    0.544048   11.849388    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888369    1.836958   13.705265    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583986    0.529192   15.541895    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183596    0.520850   15.541517    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.909884    1.848372   17.396748    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571818    0.511585   19.224294    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186677    0.537288   19.231117    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.564187    3.117085   11.833544    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581205    3.147435   15.531984    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567328    3.204799   19.226321    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.137005    1.874665   10.015192    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.785898    0.530738   11.834678    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108442    1.836069   13.704616    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806738    0.522788   15.546256    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126388    1.836906   17.346244    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810082    0.556980   19.283127    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.497481    1.785840    9.927843    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.486692    4.501384    9.919839    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202455    3.127776   11.834422    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.804706    3.135723   11.832866    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502963    1.841617   13.714707    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496950    4.443507   13.698385    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190587    3.154020   15.543053    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802739    3.150625   15.546287    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.464014    1.842397   17.394309    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481759    4.460162   17.402891    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.207325    3.093472   19.332755    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.826647    3.206301   19.152596    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864982    4.376382   10.090984    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878700    7.052558    9.937913    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578075    5.770689   11.886180    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.216681    5.767679   11.836978    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887724    4.445431   13.695683    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884770    7.072707   13.704940    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584206    5.758128   15.542807    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188115    5.751255   15.531006    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887914    4.457982   17.416436    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.913563    7.061609   17.404758    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.555515    5.707879   19.194290    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195183    5.807478   19.320859    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123182    4.387934   10.024628    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115110    7.084862   10.020149    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.777395    5.750060   11.849981    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114097    4.450482   13.710458    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108968    7.064572   13.704029    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801535    5.756216   15.540941    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132179    4.467821   17.402009    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116232    7.067498   17.362955    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.825780    5.705842   19.220537    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.511096    7.043910   10.024131    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505711    7.073706   13.704598    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.470654    7.052743   17.393481    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.108064    4.465635   21.165690    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.542796    3.134591    8.087463    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.250265    5.429192    8.176456    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.906039    1.861791   21.044167    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.477304    7.010969   21.049170    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.660978    0.752238    8.129123    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.789281    5.722368    8.207644    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.446873    2.201482   21.090528    ( 0.0000,  0.0000,  0.0000)
  62 Cl     0.952819    6.907747   21.086696    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.125144    0.512101    8.152664    ( 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 16:14:13 -4456.946645  -1.83
iter:   2 16:15:07 -4456.760394  -2.58  -2.26
iter:   3 16:16:02 -4456.047655  -3.20  -2.30
iter:   4 16:16:55 -4455.925370  -3.50  -2.56
iter:   5 16:17:51 -4455.898889c -3.46  -2.76
iter:   6 16:18:45 -4455.888409c -4.04  -2.99
iter:   7 16:19:39 -4455.891175c -3.92  -3.07
iter:   8 16:20:34 -4455.886424c -4.78  -3.28
iter:   9 16:21:28 -4455.882183c -4.69  -3.37
iter:  10 16:22:22 -4455.880701c -5.26  -3.46
iter:  11 16:23:16 -4455.880475c -5.66  -3.61
iter:  12 16:24:10 -4455.879954c -5.29  -3.71
iter:  13 16:25:05 -4455.879911c -6.04  -3.93
iter:  14 16:26:00 -4455.879734c -6.28  -4.09c
iter:  15 16:26:52 -4455.879755c -6.51  -4.25c
iter:  16 16:27:47 -4455.879752c -6.82  -4.27c
iter:  17 16:28:41 -4455.879730c -7.48c -4.35c

Converged after 17 iterations.

Dipole moment: (-42.097910, -36.187105, -0.009383) |e|*Ang

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

Kinetic:       +492.740485
Potential:     -525.259468
External:        +0.000000
XC:            -4422.378405
Entropy (-ST):   -0.579145
Local:           -0.692770
--------------------------
Free energy:   -4456.169303
Extrapolated:  -4455.879730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.05214    1.97165
  0   331     -0.80744    1.71511
  0   332     -0.73240    1.47953
  0   333     -0.60900    0.90566

  1   330     -0.85735    1.81680
  1   331     -0.77727    1.63320
  1   332     -0.63984    1.05950
  1   333     -0.42382    0.22991


Fermi level: -0.62793

No gap

Forces in eV/Ang:
  0 Cu   -0.00456    0.02485    0.08686
  1 Cu   -0.03193   -0.06880   -0.10168
  2 Cu   -0.02664   -0.04171   -0.00429
  3 Cu   -0.01094   -0.00937   -0.02021
  4 Cu   -0.01025    0.00934   -0.00885
  5 Cu    0.01260    0.00585   -0.00092
  6 Cu   -0.03051   -0.00763    0.01095
  7 Cu   -0.01589    0.05553    0.05071
  8 Cu   -0.00922   -0.05073    0.05889
  9 Cu    0.03596    0.02086    0.06626
 10 Cu   -0.00522    0.00025    0.00143
 11 Cu    0.00024   -0.14698    0.05846
 12 Cu    0.02600   -0.10312   -0.00014
 13 Cu    0.07173   -0.08221   -0.05607
 14 Cu   -0.00572   -0.01524   -0.00642
 15 Cu   -0.00023    0.00355   -0.00178
 16 Cu   -0.06781   -0.07270    0.12701
 17 Cu   -0.00716    0.02302    0.18027
 18 Cu    0.03759    0.08977   -0.01174
 19 Cu   -0.01847   -0.11267   -0.00100
 20 Cu    0.01398   -0.02540    0.03198
 21 Cu   -0.04696    0.04073    0.06061
 22 Cu    0.01527   -0.01651   -0.00552
 23 Cu   -0.00167    0.01056   -0.03966
 24 Cu   -0.00217   -0.01917    0.01380
 25 Cu    0.00855    0.00092    0.04014
 26 Cu    0.11333   -0.10885    0.09471
 27 Cu   -0.01642    0.02348   -0.04205
 28 Cu    0.02714    0.08754    0.01904
 29 Cu    0.06455   -0.09794   -0.02054
 30 Cu   -0.07172    0.05588   -0.00063
 31 Cu   -0.00280    0.00554   -0.20082
 32 Cu    0.00772    0.01039   -0.07635
 33 Cu   -0.08366    0.02139   -0.01197
 34 Cu   -0.00637    0.00128   -0.07714
 35 Cu    0.00009    0.00594   -0.01927
 36 Cu    0.00778    0.01676   -0.00597
 37 Cu   -0.01645    0.01915   -0.00840
 38 Cu    0.07484   -0.06230   -0.09107
 39 Cu   -0.09818    0.11549    0.06508
 40 Cu    0.02586    0.25246    0.21305
 41 Cu   -0.01896   -0.09155    0.01737
 42 Cu    0.00522    0.11658   -0.02863
 43 Cu    0.02010   -0.05169   -0.05175
 44 Cu    0.06067   -0.01798    0.00935
 45 Cu    0.00415   -0.00242   -0.02963
 46 Cu    0.00971   -0.00108   -0.00310
 47 Cu    0.01022    0.00674    0.00069
 48 Cu   -0.05193   -0.04981   -0.11864
 49 Cu    0.04973    0.11035    0.10307
 50 Cu   -0.00131    0.10310    0.05603
 51 Cu   -0.00903    0.09228   -0.10991
 52 Cu   -0.01199    0.00188   -0.01711
 53 Cu    0.03648    0.04218   -0.00237
 54 Cl   -0.00246    0.01101   -0.09706
 55 Cl   -0.11530    0.00434    0.05862
 56 Cl    0.17446    0.04590    0.03087
 57 Cl    0.04930    0.08189   -0.05502
 58 Cl   -0.05296   -0.05653   -0.06216
 59 Cl   -0.10296   -0.06500    0.24435
 60 Cl   -0.05132   -0.07994    0.01854
 61 Cl   -0.20144   -0.00815   -0.09072
 62 Cl    0.15563   -0.17674   -0.30715
 63 Cl    0.08971    0.09551    0.04169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.872440    1.859746    9.967838    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.566009    0.518806   11.856773    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.214361    0.538733   11.849580    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887649    1.836420   13.703865    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583458    0.530198   15.537936    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184701    0.521243   15.539029    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906152    1.846596   17.397829    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.566779    0.513124   19.228158    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188467    0.537489   19.236837    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.565097    3.114306   11.838669    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581958    3.148858   15.528761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567081    3.192600   19.233761    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.144204    1.878988   10.030508    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794559    0.519189   11.827067    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107160    1.835002   13.704750    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806506    0.523017   15.545160    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117529    1.826502   17.363062    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808452    0.565101   19.325533    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.501615    1.794563    9.933188    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.482630    4.489747    9.923396    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.205133    3.120937   11.839941    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.801073    3.139811   11.839619    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504757    1.840828   13.714958    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496500    4.443734   13.693688    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189574    3.153560   15.542611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803171    3.152179   15.549605    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.478663    1.825157   17.407430    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.478300    4.466113   17.395100    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.212846    3.101129   19.330407    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.835420    3.195977   19.145038    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.855654    4.380226   10.092291    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878272    7.044738    9.897543    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578714    5.772955   11.876470    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206862    5.773762   11.834645    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887458    4.444574   13.686279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885079    7.073624   13.703798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586049    5.759352   15.540273    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186295    5.752150   15.527954    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894789    4.450998   17.406340    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901505    7.078464   17.413210    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554165    5.716867   19.195734    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.193828    5.798978   19.315601    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123900    4.396731   10.020247    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120250    7.083137   10.014213    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.784342    5.748699   11.851703    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114227    4.449753   13.708244    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109792    7.064127   13.705571    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801725    5.756229   15.538947    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129866    4.465900   17.389796    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.123308    7.081305   17.377195    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.826494    5.715427   19.225815    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.507891    7.044076   10.016447    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504257    7.074015   13.704066    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.474475    7.058721   17.392322    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.107211    4.467438   21.160979    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.523783    3.136103    8.088825    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.297329    5.420705    8.180944    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.933253    1.874009   21.042699    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.447516    7.002494   21.049002    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.619879    0.755336    8.156193    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.762604    5.709186    8.205648    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.397022    2.211564   21.079369    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.000782    6.880884   21.064262    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.161751    0.537926    8.157875    ( 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 16:30:06 -4456.374628  -2.35
iter:   2 16:31:01 -4456.159526  -3.08  -2.44
iter:   3 16:32:07 -4456.078259c -3.54  -2.66
iter:   4 16:33:08 -4455.977071c -4.11  -2.68
iter:   5 16:34:02 -4455.966089c -3.90  -2.98
iter:   6 16:34:57 -4455.963272c -4.39  -3.20
iter:   7 16:35:51 -4455.961920c -4.89  -3.31
iter:   8 16:36:45 -4455.961286c -5.24  -3.43
iter:   9 16:37:39 -4455.960346c -5.24  -3.62
iter:  10 16:38:34 -4455.960037c -5.38  -3.73
iter:  11 16:39:28 -4455.959817c -6.59  -3.92
iter:  12 16:40:22 -4455.959595c -5.83  -4.00
iter:  13 16:41:15 -4455.959525c -6.31  -4.19c
iter:  14 16:42:10 -4455.959529c -6.80  -4.35c
iter:  15 16:43:04 -4455.959519c -7.30  -4.45c
iter:  16 16:43:57 -4455.959519c -7.12  -4.57c
iter:  17 16:44:50 -4455.959522c -7.44c -4.65c

Converged after 17 iterations.

Dipole moment: (-40.629338, -35.644281, 0.001682) |e|*Ang

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

Kinetic:       +495.150961
Potential:     -527.240347
External:        +0.000000
XC:            -4422.906795
Entropy (-ST):   -0.577714
Local:           -0.674484
--------------------------
Free energy:   -4456.248379
Extrapolated:  -4455.959522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.02670    1.97342
  0   331     -0.77640    1.71732
  0   332     -0.70282    1.48859
  0   333     -0.57319    0.88654

  1   330     -0.82022    1.80799
  1   331     -0.74423    1.62989
  1   332     -0.60956    1.06780
  1   333     -0.38740    0.22097


Fermi level: -0.59598

No gap

Forces in eV/Ang:
  0 Cu    0.00080    0.03346    0.10817
  1 Cu   -0.00509   -0.05376   -0.04238
  2 Cu    0.00170   -0.04109   -0.01403
  3 Cu   -0.01481   -0.02378   -0.02459
  4 Cu   -0.02101    0.01566    0.02478
  5 Cu    0.01605    0.00902    0.02052
  6 Cu    0.00945   -0.00741    0.00293
  7 Cu    0.01833    0.03270    0.05388
  8 Cu   -0.04039   -0.03893    0.06135
  9 Cu    0.02881    0.04998    0.04523
 10 Cu   -0.02320   -0.02758    0.01679
 11 Cu    0.00296   -0.00149   -0.05861
 12 Cu    0.01124   -0.08656   -0.01779
 13 Cu    0.02370   -0.03846   -0.03695
 14 Cu    0.00252   -0.02168   -0.02296
 15 Cu    0.00530    0.00938   -0.01035
 16 Cu   -0.00650   -0.02257    0.02651
 17 Cu   -0.01299    0.00854    0.05556
 18 Cu    0.03564    0.04263    0.00649
 19 Cu   -0.01066   -0.04557    0.04724
 20 Cu   -0.00597    0.01368    0.00027
 21 Cu   -0.02109    0.01537    0.02691
 22 Cu    0.01316   -0.03069   -0.01726
 23 Cu   -0.00940    0.02330   -0.01280
 24 Cu    0.02557   -0.04485    0.01702
 25 Cu    0.00057   -0.02720    0.03210
 26 Cu    0.01717   -0.01156    0.02959
 27 Cu    0.02414   -0.01692    0.00444
 28 Cu    0.02089    0.04540   -0.02788
 29 Cu    0.05978    0.04024   -0.06204
 30 Cu   -0.05524    0.01907    0.03357
 31 Cu    0.01021    0.01426   -0.04248
 32 Cu    0.00270    0.00599   -0.04215
 33 Cu   -0.02554   -0.00381   -0.03626
 34 Cu   -0.00657    0.01290   -0.04016
 35 Cu   -0.00690   -0.00119   -0.02269
 36 Cu   -0.00200    0.02539    0.01608
 37 Cu   -0.01713    0.03706    0.00859
 38 Cu    0.00530   -0.01029   -0.02334
 39 Cu   -0.02994    0.02571    0.03329
 40 Cu   -0.01820    0.06500    0.02204
 41 Cu   -0.01112   -0.04096   -0.03499
 42 Cu   -0.00547    0.04235    0.03635
 43 Cu   -0.01630   -0.03930   -0.05616
 44 Cu    0.00150    0.00590   -0.01979
 45 Cu    0.01189    0.00638   -0.01215
 46 Cu    0.01627   -0.00319   -0.02300
 47 Cu    0.01937    0.02961    0.00986
 48 Cu   -0.01565   -0.01920   -0.00603
 49 Cu    0.01543    0.02511    0.04279
 50 Cu    0.01197   -0.00755   -0.03098
 51 Cu    0.02038    0.08053   -0.10661
 52 Cu   -0.01049   -0.00205   -0.03288
 53 Cu   -0.00093    0.02527   -0.00112
 54 Cl   -0.00557    0.00844   -0.00913
 55 Cl   -0.05225   -0.03428   -0.00919
 56 Cl    0.08028    0.12674   -0.03496
 57 Cl   -0.03111    0.04508    0.02793
 58 Cl    0.04990   -0.04517   -0.00215
 59 Cl   -0.04582   -0.09682    0.13572
 60 Cl    0.01421   -0.05005   -0.02083
 61 Cl   -0.11140   -0.11304    0.01209
 62 Cl    0.07199    0.01392   -0.05328
 63 Cl   -0.01424    0.06051    0.01830

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.872766    1.866447    9.983632    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.563780    0.509472   11.846191    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.213996    0.531464   11.847813    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885557    1.833137   13.700357    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580590    0.532604   15.539525    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187120    0.522513   15.540565    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906446    1.844802   17.398546    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.567228    0.516369   19.235568    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.184013    0.534236   19.245995    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.568373    3.119083   11.845534    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.579328    3.145804   15.529295    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567373    3.190937   19.227396    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.148878    1.872888   10.036800    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800274    0.510152   11.819517    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107006    1.831906   13.701855    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807121    0.524329   15.543228    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113765    1.819830   17.371967    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806022    0.570636   19.347690    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.507545    1.802252    9.937453    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.479535    4.480757    9.931952    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.205308    3.119945   11.841923    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.797739    3.142886   11.844990    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507055    1.836678   13.712904    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495006    4.446752   13.690654    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192623    3.147721   15.544258    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803213    3.149217   15.554546    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485560    1.817461   17.415896    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.480348    4.466283   17.392935    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.217852    3.108680   19.324532    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.846288    3.199000   19.133206    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.845362    4.383331   10.097283    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879579    7.042466    9.877366    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579229    5.774747   11.867857    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200646    5.775883   11.828705    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886606    4.445869   13.678100    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884287    7.073760   13.700640    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586513    5.763003   15.541317    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183470    5.757156   15.527737    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.896789    4.447749   17.400649    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.893874    7.087625   17.420483    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.550029    5.722196   19.192176    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.192195    5.791693   19.307201    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123337    4.403250   10.024204    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120026    7.078763   10.005320    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786373    5.749362   11.849579    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115815    4.450324   13.706292    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112184    7.063476   13.703297    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804183    5.760119   15.539214    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.128119    4.463802   17.386295    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.127816    7.088892   17.387593    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.828558    5.715846   19.222195    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.509336    7.052302   10.001235    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502398    7.073835   13.699769    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.475213    7.064148   17.391681    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.106070    4.469209   21.160460    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.509988    3.132071    8.086297    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.328719    5.430791    8.177521    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.942678    1.884294   21.048215    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.439555    6.993281   21.051366    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.594071    0.746570    8.180774    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.751222    5.697658    8.200464    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.360629    2.203590   21.078301    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.032099    6.872019   21.056578    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.177272    0.557185    8.161540    ( 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 16:46:16 -4456.193187  -2.65
iter:   2 16:47:09 -4456.130950  -3.35  -2.61
iter:   3 16:48:03 -4456.028492c -3.86  -2.70
iter:   4 16:48:57 -4455.996737c -4.55  -2.89
iter:   5 16:49:50 -4455.991207c -4.04  -3.10
iter:   6 16:50:44 -4455.989012c -4.71  -3.39
iter:   7 16:51:38 -4455.989173c -5.17  -3.53
iter:   8 16:52:32 -4455.988942c -5.83  -3.65
iter:   9 16:53:25 -4455.988007c -5.55  -3.81
iter:  10 16:54:19 -4455.987800c -5.77  -4.00c
iter:  11 16:55:13 -4455.987694c -6.34  -4.10c
iter:  12 16:56:08 -4455.987722c -6.38  -4.27c
iter:  13 16:57:02 -4455.987687c -6.68  -4.43c
iter:  14 16:57:56 -4455.987679c -7.34  -4.57c
iter:  15 16:58:50 -4455.987675c -7.04  -4.62c
iter:  16 16:59:41 -4455.987671c -7.84c -4.74c

Converged after 16 iterations.

Dipole moment: (-39.803040, -35.416855, -0.007048) |e|*Ang

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

Kinetic:       +495.593832
Potential:     -527.564278
External:        +0.000000
XC:            -4423.040112
Entropy (-ST):   -0.577208
Local:           -0.688509
--------------------------
Free energy:   -4456.276275
Extrapolated:  -4455.987671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.02390    1.97456
  0   331     -0.76997    1.71932
  0   332     -0.69939    1.50300
  0   333     -0.56219    0.86810

  1   330     -0.81064    1.80391
  1   331     -0.73796    1.63284
  1   332     -0.60384    1.07542
  1   333     -0.37744    0.21570


Fermi level: -0.58873

No gap

Forces in eV/Ang:
  0 Cu    0.01438    0.01408    0.06708
  1 Cu    0.01235   -0.01868    0.00221
  2 Cu    0.02083   -0.02073   -0.01623
  3 Cu   -0.00389   -0.02070   -0.01099
  4 Cu   -0.00907    0.00285    0.01672
  5 Cu    0.00633   -0.00221    0.00853
  6 Cu    0.02060   -0.00915    0.00830
  7 Cu    0.01584    0.01897    0.06435
  8 Cu   -0.03338   -0.00860    0.05563
  9 Cu   -0.01766    0.01306    0.01866
 10 Cu   -0.00728   -0.01292    0.00459
 11 Cu    0.02711    0.00807   -0.03355
 12 Cu    0.02698    0.00977    0.03705
 13 Cu   -0.01180   -0.00370   -0.01528
 14 Cu    0.00492   -0.01328   -0.02954
 15 Cu    0.00251    0.00103   -0.00535
 16 Cu    0.02371   -0.00359   -0.01213
 17 Cu   -0.01213    0.00461    0.01859
 18 Cu    0.01673    0.00490    0.01731
 19 Cu   -0.01198   -0.01162    0.01450
 20 Cu    0.00183    0.01332    0.00914
 21 Cu    0.00849   -0.01172    0.00808
 22 Cu    0.00256   -0.01913   -0.02409
 23 Cu   -0.00697    0.01441    0.01789
 24 Cu    0.01367   -0.01864   -0.00462
 25 Cu   -0.00011   -0.01666   -0.00361
 26 Cu   -0.02378    0.01709    0.00943
 27 Cu    0.00880   -0.00622   -0.01302
 28 Cu    0.02012    0.01158   -0.01339
 29 Cu    0.00329   -0.02053    0.09619
 30 Cu   -0.00311    0.06032   -0.07559
 31 Cu    0.02390   -0.03402    0.05989
 32 Cu   -0.01059    0.01293   -0.00810
 33 Cu    0.01705   -0.00229   -0.04208
 34 Cu    0.00228    0.00995    0.02324
 35 Cu   -0.00391   -0.00444   -0.01277
 36 Cu   -0.00524    0.01002    0.01953
 37 Cu   -0.00500    0.01651    0.01576
 38 Cu   -0.00771    0.01627   -0.01444
 39 Cu    0.01023   -0.01335    0.01285
 40 Cu   -0.01530    0.01149   -0.00175
 41 Cu   -0.00521   -0.00978   -0.02925
 42 Cu   -0.01976   -0.01736    0.03970
 43 Cu   -0.01861   -0.01617   -0.05369
 44 Cu   -0.02946    0.01999   -0.02721
 45 Cu    0.00024    0.00577    0.01161
 46 Cu    0.00773   -0.00399   -0.01995
 47 Cu    0.00950    0.01932    0.00767
 48 Cu    0.01937    0.01628   -0.01537
 49 Cu   -0.01106   -0.00544    0.00066
 50 Cu   -0.00628   -0.00570   -0.02378
 51 Cu    0.01697    0.01037   -0.06180
 52 Cu   -0.00375   -0.00054   -0.01081
 53 Cu   -0.01563    0.00779    0.00672
 54 Cl    0.01058   -0.00304   -0.00192
 55 Cl   -0.02190   -0.02416   -0.01263
 56 Cl    0.03365    0.08662    0.02961
 57 Cl   -0.07250    0.03904    0.00439
 58 Cl    0.08077   -0.04376    0.00520
 59 Cl   -0.05530   -0.07181   -0.00276
 60 Cl    0.03804   -0.04432   -0.03042
 61 Cl   -0.05282   -0.08990   -0.08314
 62 Cl    0.03206    0.07034   -0.00432
 63 Cl   -0.05593    0.06252   -0.00706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.874945    1.872194   10.001730    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.563920    0.501390   11.840002    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.216444    0.524435   11.844633    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883869    1.828534   13.696889    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577812    0.534294   15.542443    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189336    0.522887   15.542430    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.909118    1.842478   17.400196    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.569501    0.520812   19.248357    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.177001    0.531375   19.258525    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.567832    3.123373   11.852211    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577002    3.142547   15.530109    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.571361    3.189995   19.220041    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.155361    1.870598   10.045678    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.802355    0.504036   11.812898    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107529    1.828362   13.696280    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807761    0.525155   15.541508    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114177    1.814918   17.376339    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.803059    0.575048   19.361572    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.513226    1.807792    9.942009    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.476050    4.473304    9.938243    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.205833    3.120883   11.844598    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796806    3.143284   11.849447    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508729    1.831808   13.708526    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493269    4.450343   13.691168    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195971    3.142082   15.544515    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803311    3.145492   15.556916    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487223    1.814391   17.422772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.482382    4.465920   17.389517    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.223518    3.115029   19.319852    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.852793    3.196481   19.140528    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.839094    4.393882   10.088964    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883538    7.036628    9.873780    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578132    5.777644   11.861631    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198906    5.777020   11.819757    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886441    4.447887   13.676357    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883365    7.073286   13.697101    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586133    5.766385   15.544414    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.181185    5.762105   15.529635    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897524    4.447622   17.394783    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.890263    7.091936   17.426768    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.546089    5.728676   19.191912    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.190472    5.785648   19.298966    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.120303    4.404945   10.031584    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117535    7.074207    9.993161    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.783995    5.752288   11.844905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116674    4.451374   13.706614    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114547    7.062572   13.699409    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806812    5.764784   15.540367    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129421    4.464537   17.381095    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.129239    7.093386   17.394104    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.828643    5.716045   19.217476    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.512335    7.058555    9.984009    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500810    7.073699   13.695984    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.473788    7.068496   17.392252    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.106950    4.469807   21.158925    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.498577    3.126812    8.083918    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.352620    5.446200    8.180236    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.939431    1.895921   21.051600    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.444668    6.981699   21.053347    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.570522    0.733218    8.194717    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.748724    5.684694    8.193213    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.331240    2.189745   21.065526    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.055568    6.872543   21.050509    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.180060    0.577001    8.162745    ( 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 17:01:06 -4456.149934  -2.79
iter:   2 17:02:00 -4456.061918  -3.54  -2.67
iter:   3 17:02:54 -4456.038397c -4.09  -2.89
iter:   4 17:03:47 -4456.011145c -4.65  -2.94
iter:   5 17:04:42 -4456.007379c -4.37  -3.21
iter:   6 17:05:36 -4456.006665c -4.95  -3.49
iter:   7 17:06:30 -4456.006447c -5.45  -3.61
iter:   8 17:07:23 -4456.006226c -6.16  -3.75
iter:   9 17:08:16 -4456.005880c -5.60  -3.89
iter:  10 17:09:10 -4456.005805c -6.23  -4.10c
iter:  11 17:10:03 -4456.005712c -6.49  -4.23c
iter:  12 17:10:57 -4456.005719c -6.47  -4.36c
iter:  13 17:11:51 -4456.005694c -6.77  -4.50c
iter:  14 17:12:44 -4456.005698c -7.36  -4.66c
iter:  15 17:13:38 -4456.005699c -7.85c -4.77c

Converged after 15 iterations.

Dipole moment: (-39.238450, -35.334316, 0.001999) |e|*Ang

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

Kinetic:       +496.314481
Potential:     -528.130154
External:        +0.000000
XC:            -4423.215967
Entropy (-ST):   -0.576561
Local:           -0.685778
--------------------------
Free energy:   -4456.293980
Extrapolated:  -4456.005699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.01615    1.97519
  0   331     -0.76180    1.72444
  0   332     -0.69244    1.51547
  0   333     -0.54893    0.85367

  1   330     -0.79855    1.80075
  1   331     -0.73101    1.64282
  1   332     -0.59354    1.07550
  1   333     -0.36760    0.21663


Fermi level: -0.57841

No gap

Forces in eV/Ang:
  0 Cu    0.02440    0.00596    0.01816
  1 Cu    0.02435    0.00499    0.02638
  2 Cu    0.02081   -0.00182   -0.01779
  3 Cu    0.00733   -0.00724    0.00194
  4 Cu    0.00497   -0.00691   -0.00513
  5 Cu   -0.00298   -0.00910   -0.00937
  6 Cu    0.01877   -0.00654    0.01197
  7 Cu   -0.00576   -0.01858    0.02819
  8 Cu   -0.01149    0.02099    0.02002
  9 Cu   -0.00449    0.01219   -0.01293
 10 Cu    0.01094   -0.00249   -0.01293
 11 Cu    0.03171    0.03522   -0.03148
 12 Cu    0.00985    0.01312   -0.00726
 13 Cu   -0.02309    0.01337   -0.00363
 14 Cu    0.00401   -0.00504   -0.01418
 15 Cu   -0.00155   -0.00428    0.00258
 16 Cu    0.02011    0.01904   -0.01237
 17 Cu   -0.00362   -0.03202   -0.05969
 18 Cu    0.00864   -0.02317    0.01290
 19 Cu   -0.00132    0.00578   -0.01904
 20 Cu   -0.00843    0.02165    0.00698
 21 Cu    0.01023   -0.01368    0.00415
 22 Cu   -0.00573   -0.00250   -0.01578
 23 Cu    0.00143    0.00455    0.02675
 24 Cu   -0.00241    0.00341   -0.02062
 25 Cu    0.00136   -0.00504   -0.02906
 26 Cu   -0.02420    0.02547    0.00025
 27 Cu    0.01584   -0.00863   -0.00758
 28 Cu    0.00428   -0.01383   -0.01899
 29 Cu    0.01974    0.03733    0.01890
 30 Cu   -0.00366   -0.00807   -0.03393
 31 Cu    0.01227   -0.00175    0.11060
 32 Cu   -0.01337   -0.00195    0.01354
 33 Cu    0.02949   -0.00904   -0.01688
 34 Cu    0.00467    0.00534    0.04860
 35 Cu    0.00241   -0.00832   -0.00181
 36 Cu   -0.00262    0.00218    0.00319
 37 Cu    0.00691   -0.00114    0.00961
 38 Cu   -0.01005    0.01913   -0.00191
 39 Cu    0.02588   -0.01924    0.00567
 40 Cu   -0.01267   -0.03642   -0.02483
 41 Cu   -0.00155    0.01484   -0.02159
 42 Cu   -0.02751   -0.02939    0.01213
 43 Cu   -0.00130    0.00457   -0.04934
 44 Cu   -0.03346    0.01400   -0.02031
 45 Cu   -0.01127    0.00671    0.02187
 46 Cu   -0.00456   -0.00646   -0.00487
 47 Cu   -0.00523    0.00515   -0.00118
 48 Cu    0.00930    0.00606    0.02358
 49 Cu   -0.02400   -0.00809   -0.01780
 50 Cu   -0.01499   -0.02586   -0.03577
 51 Cu    0.00930   -0.03544   -0.02281
 52 Cu    0.00255   -0.00212    0.01294
 53 Cu   -0.01764   -0.00002    0.01860
 54 Cl    0.01867   -0.00273    0.00688
 55 Cl   -0.00403   -0.00276    0.00080
 56 Cl    0.03530    0.05648   -0.02049
 57 Cl   -0.08229    0.03118    0.03099
 58 Cl    0.07932   -0.02969    0.04356
 59 Cl   -0.05516   -0.00954   -0.00832
 60 Cl    0.04522   -0.04241   -0.01809
 61 Cl   -0.05321   -0.07773    0.01638
 62 Cl    0.02680    0.07794    0.04438
 63 Cl   -0.07369    0.06484   -0.01600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880226    1.878066   10.020658    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.567297    0.494467   11.837749    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.221030    0.517895   11.839259    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883375    1.823597   13.693973    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576083    0.534825   15.544161    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190917    0.521996   15.542764    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.913673    1.839624   17.403439    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.570522    0.522482   19.263283    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.169206    0.531037   19.272206    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.568107    3.129905   11.856757    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576513    3.139280   15.529174    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.579194    3.192685   19.209499    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.161666    1.866845   10.049303    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.801685    0.500024   11.806252    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108519    1.824434   13.689649    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808066    0.525303   15.540564    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116443    1.813070   17.379711    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.800162    0.573482   19.362921    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.519770    1.810243    9.946705    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.473087    4.466389    9.940259    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.204853    3.125078   11.847875    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796553    3.142390   11.854599    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509464    1.827156   13.702588    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.492109    4.454204   13.694881    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198409    3.137465   15.542104    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803764    3.141523   15.555281    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486576    1.814630   17.429466    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.486665    4.464126   17.385681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.228739    3.119577   19.313601    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.862460    3.200147   19.147049    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.832126    4.401044   10.078563    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.888337    7.033413    9.886359    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575487    5.779536   11.857627    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200585    5.776416   11.810158    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886803    4.450452   13.680865    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882963    7.071699   13.693587    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585485    5.769859   15.547353    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180115    5.766425   15.532593    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897741    4.449372   17.388657    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889816    7.093974   17.433594    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.541679    5.733449   19.192655    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188497    5.781514   19.289882    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.113809    4.404158   10.039035    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115383    7.070191    9.975306    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.778034    5.756303   11.838238    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115809    4.453278   13.709516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115931    7.060866   13.695367    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808384    5.769533   15.541295    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130431    4.464600   17.379394    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.127457    7.097348   17.398000    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.826483    5.713352   19.208711    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.516312    7.060837    9.964557    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499737    7.073248   13.694435    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.470557    7.072572   17.395567    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.110378    4.470107   21.156948    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.487687    3.122094    8.083471    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.377761    5.468738    8.178332    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.923691    1.910776   21.058641    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.461716    6.967357   21.060577    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.544329    0.719917    8.209184    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.754293    5.667148    8.185218    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.298439    2.166232   21.058798    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.078418    6.881786   21.047863    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.170531    0.602604    8.161989    ( 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 17:15:02 -4456.088814  -2.84
iter:   2 17:15:55 -4456.069226  -3.72  -2.84
iter:   3 17:16:49 -4456.033786c -4.35  -2.93
iter:   4 17:17:42 -4456.026586c -5.13  -3.14
iter:   5 17:18:35 -4456.024850c -4.47  -3.29
iter:   6 17:19:29 -4456.024392c -5.09  -3.57
iter:   7 17:20:22 -4456.024438c -5.64  -3.71
iter:   8 17:21:16 -4456.024181c -6.30  -3.83
iter:   9 17:22:09 -4456.023823c -5.80  -4.00
iter:  10 17:23:03 -4456.023793c -6.35  -4.21c
iter:  11 17:23:56 -4456.023762c -6.32  -4.29c
iter:  12 17:24:49 -4456.023756c -7.47c -4.51c

Converged after 12 iterations.

Dipole moment: (-38.565047, -35.219675, -0.000567) |e|*Ang

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

Kinetic:       +495.984382
Potential:     -527.839512
External:        +0.000000
XC:            -4423.186896
Entropy (-ST):   -0.576292
Local:           -0.693584
--------------------------
Free energy:   -4456.311902
Extrapolated:  -4456.023756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.01679    1.97557
  0   331     -0.76192    1.72681
  0   332     -0.69379    1.52361
  0   333     -0.54548    0.84110

  1   330     -0.79676    1.79912
  1   331     -0.73547    1.65826
  1   332     -0.59210    1.07273
  1   333     -0.37034    0.22373


Fermi level: -0.57753

No gap

Forces in eV/Ang:
  0 Cu    0.02350   -0.00977   -0.03104
  1 Cu    0.02745    0.02918    0.03285
  2 Cu    0.00737    0.01093   -0.01432
  3 Cu    0.01550    0.00977    0.00514
  4 Cu    0.01076   -0.00998   -0.01708
  5 Cu   -0.00806   -0.00567   -0.01634
  6 Cu    0.00333   -0.00505    0.00338
  7 Cu   -0.02150   -0.02609    0.01202
  8 Cu    0.01152    0.02080    0.01331
  9 Cu   -0.00035   -0.00081   -0.02874
 10 Cu    0.01608    0.00347   -0.01499
 11 Cu    0.03370    0.02356    0.01019
 12 Cu    0.01046    0.03017   -0.01854
 13 Cu   -0.01508    0.01736    0.01361
 14 Cu    0.00353    0.00208    0.00650
 15 Cu   -0.00155   -0.00369    0.01122
 16 Cu    0.00875    0.02489   -0.01414
 17 Cu   -0.00147   -0.03076   -0.09837
 18 Cu   -0.00209   -0.03511    0.00195
 19 Cu   -0.00117    0.02256   -0.03460
 20 Cu   -0.00694    0.02201    0.00592
 21 Cu    0.00819   -0.00393   -0.00717
 22 Cu   -0.01069    0.00976    0.00105
 23 Cu    0.00652   -0.00379    0.01374
 24 Cu   -0.00943    0.01433   -0.01600
 25 Cu    0.00476    0.00202   -0.03116
 26 Cu   -0.00144    0.02159   -0.01793
 27 Cu    0.00553   -0.00752   -0.01075
 28 Cu    0.00175   -0.02149    0.00170
 29 Cu    0.00044   -0.00416    0.04919
 30 Cu    0.00692   -0.02809   -0.04157
 31 Cu    0.00206    0.01617    0.09385
 32 Cu   -0.01229   -0.01917    0.02694
 33 Cu    0.01820   -0.01862    0.02278
 34 Cu    0.00278    0.00256    0.03684
 35 Cu    0.00548   -0.00859    0.00649
 36 Cu   -0.00224   -0.00241   -0.00618
 37 Cu    0.01533   -0.01066    0.00509
 38 Cu   -0.00310    0.01217    0.00609
 39 Cu    0.01735   -0.01148   -0.01462
 40 Cu   -0.00014   -0.04631   -0.00346
 41 Cu    0.00010    0.01889    0.01223
 42 Cu   -0.02255   -0.03693   -0.00862
 43 Cu    0.01933    0.02034   -0.02711
 44 Cu   -0.01455    0.00053   -0.00606
 45 Cu   -0.01312    0.00539    0.01256
 46 Cu   -0.01280   -0.00431    0.00961
 47 Cu   -0.01477   -0.01063    0.00162
 48 Cu    0.00903    0.00391    0.01626
 49 Cu   -0.02401   -0.00872   -0.02791
 50 Cu   -0.02699    0.00770    0.00306
 51 Cu   -0.00251   -0.04901   -0.00011
 52 Cu    0.00839   -0.00529    0.02338
 53 Cu   -0.00693   -0.00316    0.01806
 54 Cl    0.01725    0.00652   -0.01204
 55 Cl    0.00987    0.00472   -0.00066
 56 Cl    0.02858    0.02290    0.01105
 57 Cl   -0.07196    0.02524    0.01956
 58 Cl    0.06209   -0.01658    0.02394
 59 Cl   -0.05573    0.02289    0.00303
 60 Cl    0.02983   -0.03103   -0.02655
 61 Cl   -0.04379   -0.01305   -0.01047
 62 Cl    0.03207    0.03028    0.03558
 63 Cl   -0.07350    0.04768   -0.01461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.888359    1.882069   10.035381    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574422    0.491714   11.839867    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.225993    0.512806   11.831930    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884950    1.820247   13.691338    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575537    0.534206   15.544038    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191527    0.520755   15.541397    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.918162    1.836170   17.406696    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.568863    0.521801   19.280409    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.162961    0.531877   19.288683    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.568928    3.136832   11.857875    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577699    3.136106   15.527015    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.591573    3.197253   19.201405    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.169295    1.865310   10.048750    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799624    0.498256   11.801906    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110089    1.820697   13.684272    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808321    0.525199   15.541384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.119637    1.814631   17.380864    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.796976    0.567786   19.348838    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.525993    1.808316    9.950588    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.469941    4.462662    9.937649    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202970    3.132761   11.851642    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796930    3.141610   11.858496    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508780    1.823676   13.697169    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491847    4.457681   13.699619    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199914    3.134238   15.538445    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805038    3.137482   15.550234    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486547    1.818139   17.432878    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.491565    4.460786   17.380658    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.234241    3.121854   19.308777    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.871401    3.200874   19.162769    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.826219    4.405040   10.061835    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.893250    7.033733    9.911589    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571332    5.778198   11.857270    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.203881    5.772455   11.804792    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887290    4.453563   13.689084    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883217    7.068960   13.690818    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584360    5.773255   15.549709    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.181132    5.769696   15.536480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897980    4.452394   17.383449    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.891004    7.094519   17.437717    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.537980    5.734715   19.196586    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186384    5.779254   19.284269    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.104616    4.399088   10.045378    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115987    7.068415    9.954264    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.770982    5.759868   11.830986    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113465    4.455950   13.713268    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115617    7.058734   13.692577    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808081    5.772755   15.543071    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132350    4.464733   17.378948    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.122570    7.100013   17.397986    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.820366    5.713634   19.202083    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.519988    7.058591    9.944034    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499878    7.071924   13.695603    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.466901    7.076253   17.401175    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.115903    4.471723   21.151790    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.478836    3.117486    8.082915    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.403463    5.496678    8.179727    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.895737    1.928830   21.067107    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.489977    6.951099   21.068635    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.514106    0.707520    8.225853    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.765973    5.646062    8.173357    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.262834    2.140651   21.048047    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.102610    6.894817   21.047140    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.147722    0.632456    8.159529    ( 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 17:26:10 -4456.067800  -2.75
iter:   2 17:27:04 -4456.054709  -3.92  -3.01
iter:   3 17:27:58 -4456.049651c -4.61  -3.12
iter:   4 17:28:51 -4456.043758c -5.01  -3.19
iter:   5 17:29:48 -4456.043048c -4.54  -3.32
iter:   6 17:30:41 -4456.041949c -5.01  -3.56
iter:   7 17:31:33 -4456.042132c -5.64  -3.75
iter:   8 17:32:27 -4456.041717c -6.12  -3.84
iter:   9 17:33:20 -4456.041612c -5.97  -4.02c
iter:  10 17:34:13 -4456.041527c -6.48  -4.17c
iter:  11 17:35:06 -4456.041502c -6.67  -4.29c
iter:  12 17:36:00 -4456.041497c -6.92  -4.40c
iter:  13 17:36:53 -4456.041500c -6.67  -4.54c
iter:  14 17:37:46 -4456.041491c -7.32  -4.72c
iter:  15 17:38:40 -4456.041488c -7.63c -4.89c

Converged after 15 iterations.

Dipole moment: (-37.534774, -35.053109, -0.000296) |e|*Ang

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

Kinetic:       +495.778335
Potential:     -527.670068
External:        +0.000000
XC:            -4423.165681
Entropy (-ST):   -0.575980
Local:           -0.696083
--------------------------
Free energy:   -4456.329478
Extrapolated:  -4456.041488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.01324    1.97572
  0   331     -0.75771    1.72682
  0   332     -0.69092    1.52844
  0   333     -0.54008    0.83532

  1   330     -0.79160    1.79739
  1   331     -0.73677    1.67357
  1   332     -0.58631    1.06483
  1   333     -0.37323    0.23821


Fermi level: -0.57332

No gap

Forces in eV/Ang:
  0 Cu    0.01491   -0.00725   -0.03647
  1 Cu    0.02088    0.03451    0.02484
  2 Cu   -0.00690    0.01454   -0.00552
  3 Cu    0.01509    0.02316    0.00013
  4 Cu    0.01234   -0.00374   -0.01842
  5 Cu   -0.00926    0.00434   -0.01134
  6 Cu   -0.00877   -0.00203    0.00096
  7 Cu   -0.02488   -0.01404   -0.00176
  8 Cu    0.02216    0.02191   -0.00447
  9 Cu    0.00606   -0.01266   -0.02418
 10 Cu    0.01368    0.00862   -0.00755
 11 Cu    0.02058    0.00457    0.02649
 12 Cu    0.01833    0.03674    0.00097
 13 Cu    0.00645    0.01164    0.03257
 14 Cu    0.00158    0.01163    0.01593
 15 Cu   -0.00094   -0.00017    0.00800
 16 Cu    0.00478    0.02621   -0.00664
 17 Cu    0.00349   -0.03499   -0.08658
 18 Cu   -0.00825   -0.01541   -0.00878
 19 Cu   -0.00187    0.01911   -0.03822
 20 Cu    0.00119    0.00573   -0.00481
 21 Cu   -0.00123    0.00214   -0.01030
 22 Cu   -0.00505    0.01535    0.00961
 23 Cu    0.01019   -0.01520   -0.00345
 24 Cu   -0.01093    0.01630    0.00097
 25 Cu    0.00924    0.00932   -0.02020
 26 Cu    0.01296    0.00780   -0.02936
 27 Cu    0.00352   -0.00550    0.00610
 28 Cu   -0.00068   -0.02421    0.00104
 29 Cu    0.01501    0.00492    0.00315
 30 Cu   -0.00106   -0.03615   -0.01742
 31 Cu   -0.00375    0.02498    0.05047
 32 Cu   -0.00827   -0.02823    0.01715
 33 Cu   -0.00536   -0.01123    0.04296
 34 Cu   -0.00520   -0.00677    0.01273
 35 Cu    0.00369   -0.00007    0.00611
 36 Cu   -0.00078   -0.00950   -0.00915
 37 Cu    0.01178   -0.01612    0.00281
 38 Cu    0.00806   -0.00533    0.00848
 39 Cu    0.00018   -0.00038   -0.02492
 40 Cu    0.00278   -0.02859    0.01553
 41 Cu   -0.00136    0.02353    0.01091
 42 Cu   -0.00967   -0.00872   -0.03451
 43 Cu    0.02688    0.00102   -0.01589
 44 Cu    0.01385   -0.00820   -0.00177
 45 Cu   -0.00636   -0.00528   -0.00287
 46 Cu   -0.01324    0.00326    0.01689
 47 Cu   -0.01303   -0.02224    0.00836
 48 Cu   -0.00574   -0.00742    0.02008
 49 Cu   -0.01684   -0.01031   -0.01927
 50 Cu   -0.01726    0.00330    0.00136
 51 Cu   -0.00807   -0.03343    0.00612
 52 Cu    0.01169   -0.00269    0.01586
 53 Cu    0.00381    0.00000    0.01560
 54 Cl    0.01244    0.00457    0.01153
 55 Cl    0.00186    0.02089   -0.00364
 56 Cl    0.04830   -0.00247    0.03345
 57 Cl   -0.05219   -0.00909    0.01423
 58 Cl    0.03461    0.02658    0.03744
 59 Cl   -0.07549    0.02549    0.01247
 60 Cl    0.01812    0.00459    0.00095
 61 Cl   -0.06407   -0.00678   -0.00709
 62 Cl    0.04474    0.00094   -0.01932
 63 Cl   -0.06435   -0.02283   -0.02854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.898081    1.886854   10.052980    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582938    0.488424   11.842399    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.231925    0.506724   11.823170    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886833    1.816244   13.688188    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574885    0.533466   15.543891    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192256    0.519272   15.539762    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.923527    1.832041   17.410588    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.566879    0.520987   19.300879    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.155497    0.532881   19.308377    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.569908    3.145113   11.859213    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.579116    3.132312   15.524434    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.606370    3.202713   19.191730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.178413    1.863476   10.048089    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.797161    0.496142   11.796710    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111966    1.816230   13.677844    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808626    0.525075   15.542363    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.123454    1.816496   17.382242    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.793168    0.560978   19.332005    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.533433    1.806013    9.955230    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.466180    4.458206    9.934530    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.200721    3.141943   11.856144    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.797381    3.140676   11.863155    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507964    1.819515   13.690692    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491533    4.461837   13.705281    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201713    3.130382   15.534072    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806560    3.132651   15.544202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486512    1.822333   17.436957    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497421    4.456793   17.374655    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.240818    3.124575   19.303011    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.882087    3.201743   19.181559    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.819159    4.409818   10.041840    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.899122    7.034115    9.941746    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.566367    5.776599   11.856843    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207821    5.767719   11.798378    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887872    4.457281   13.698907    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883520    7.065687   13.687507    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583015    5.777314   15.552524    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.182349    5.773605   15.541126    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898266    4.456007   17.377224    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.892425    7.095171   17.442645    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.533560    5.736228   19.201284    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183858    5.776552   19.277559    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.093627    4.393027   10.052960    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.116708    7.066291    9.929114    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.762552    5.764128   11.822317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110663    4.459145   13.717753    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115241    7.056187   13.689242    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807720    5.776606   15.545193    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.134643    4.464892   17.378414    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116728    7.103198   17.397970    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.813054    5.713971   19.194161    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.524381    7.055906    9.919502    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500047    7.070341   13.696999    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.462531    7.080653   17.407879    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.122506    4.473655   21.145624    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.468256    3.111977    8.082249    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.434183    5.530074    8.181394    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.862324    1.950409   21.077225    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.523758    6.931666   21.078266    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.477980    0.692702    8.245777    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.779934    5.620858    8.159179    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.220276    2.110074   21.035197    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.131526    6.910392   21.046276    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.120459    0.668137    8.156589    ( 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 17:40:05 -4456.077545  -2.62
iter:   2 17:40:59 -4456.064045  -3.78  -2.95
iter:   3 17:41:53 -4456.056444c -4.48  -3.03
iter:   4 17:42:47 -4456.048454c -4.81  -3.11
iter:   5 17:43:40 -4456.047364c -4.50  -3.25
iter:   6 17:44:34 -4456.046196c -4.86  -3.48
iter:   7 17:45:20 -4456.046343c -5.70  -3.68
iter:   8 17:46:06 -4456.045632c -5.80  -3.75
iter:   9 17:46:50 -4456.045667c -5.99  -3.97
iter:  10 17:47:38 -4456.045572c -6.41  -4.07c
iter:  11 17:48:31 -4456.045549c -6.96  -4.22c
iter:  12 17:49:25 -4456.045525c -6.47  -4.29c
iter:  13 17:50:18 -4456.045518c -7.25  -4.60c
iter:  14 17:51:12 -4456.045519c -7.43c -4.69c

Converged after 14 iterations.

Dipole moment: (-35.789168, -34.900799, -0.000445) |e|*Ang

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

Kinetic:       +495.553407
Potential:     -527.480114
External:        +0.000000
XC:            -4423.132210
Entropy (-ST):   -0.575572
Local:           -0.698817
--------------------------
Free energy:   -4456.333305
Extrapolated:  -4456.045519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.00940    1.97586
  0   331     -0.75356    1.72737
  0   332     -0.68865    1.53605
  0   333     -0.53416    0.82785

  1   330     -0.78681    1.79666
  1   331     -0.73794    1.68845
  1   332     -0.58011    1.05585
  1   333     -0.37800    0.25811


Fermi level: -0.56893

No gap

Forces in eV/Ang:
  0 Cu    0.00284   -0.01110   -0.05720
  1 Cu    0.01172    0.04119    0.01700
  2 Cu   -0.02552    0.01749    0.00848
  3 Cu    0.01490    0.03982   -0.00276
  4 Cu    0.01429    0.00200   -0.02085
  5 Cu   -0.01148    0.01543   -0.00612
  6 Cu   -0.02414    0.00095   -0.00407
  7 Cu   -0.03253   -0.00185   -0.02092
  8 Cu    0.03934    0.02201   -0.02694
  9 Cu    0.01359   -0.02874   -0.02068
 10 Cu    0.01029    0.01571    0.00124
 11 Cu    0.00016   -0.02424    0.05773
 12 Cu    0.02454    0.03973    0.01608
 13 Cu    0.03163    0.00651    0.06012
 14 Cu   -0.00116    0.02229    0.03107
 15 Cu    0.00006    0.00272    0.00462
 16 Cu   -0.00339    0.02650    0.00220
 17 Cu    0.01080   -0.03676   -0.06976
 18 Cu   -0.01781    0.00822   -0.02555
 19 Cu   -0.00331    0.01724   -0.04023
 20 Cu    0.01239   -0.01434   -0.01658
 21 Cu   -0.01299    0.01051   -0.01577
 22 Cu    0.00088    0.02201    0.02304
 23 Cu    0.01381   -0.02740   -0.02564
 24 Cu   -0.01254    0.01979    0.02171
 25 Cu    0.01316    0.01906   -0.00532
 26 Cu    0.03266   -0.00985   -0.04693
 27 Cu   -0.00151   -0.00100    0.02670
 28 Cu   -0.00316   -0.02810    0.00348
 29 Cu    0.02695    0.00704   -0.04184
 30 Cu   -0.00704   -0.04200    0.00764
 31 Cu   -0.01333    0.03483   -0.01520
 32 Cu   -0.00209   -0.03891    0.00760
 33 Cu   -0.03382   -0.00353    0.07392
 34 Cu   -0.01343   -0.01719   -0.01897
 35 Cu    0.00175    0.01025    0.00762
 36 Cu    0.00160   -0.01703   -0.01498
 37 Cu    0.00805   -0.02142   -0.00195
 38 Cu    0.02120   -0.02535    0.01372
 39 Cu   -0.02083    0.01142   -0.04089
 40 Cu    0.00870   -0.00718    0.03870
 41 Cu   -0.00416    0.03073    0.01391
 42 Cu    0.00884    0.02954   -0.07254
 43 Cu    0.03891   -0.01856    0.00286
 44 Cu    0.04980   -0.01836    0.00717
 45 Cu    0.00284   -0.01711   -0.02188
 46 Cu   -0.01400    0.01299    0.02734
 47 Cu   -0.01166   -0.03592    0.01503
 48 Cu   -0.02376   -0.02017    0.02564
 49 Cu   -0.00661   -0.01375   -0.01143
 50 Cu   -0.00506    0.00248    0.00789
 51 Cu   -0.01854   -0.01296    0.01622
 52 Cu    0.01571   -0.00026    0.00783
 53 Cu    0.01801    0.00221    0.00947
 54 Cl    0.00546    0.00523    0.03268
 55 Cl   -0.00304    0.03827   -0.00572
 56 Cl    0.06465   -0.03000    0.06680
 57 Cl   -0.02676   -0.03125    0.00225
 58 Cl    0.00060    0.06135    0.04429
 59 Cl   -0.08980    0.02887    0.03070
 60 Cl    0.00435    0.03635    0.03037
 61 Cl   -0.07918    0.01815   -0.00878
 62 Cl    0.05536   -0.03724   -0.08016
 63 Cl   -0.05574   -0.08556   -0.03580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.898565    1.885742   10.047485    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.584309    0.492471   11.844567    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.230038    0.508472   11.823825    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888268    1.819687   13.688118    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576247    0.533501   15.541999    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191152    0.520468   15.539074    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921716    1.832096   17.410249    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.563992    0.520423   19.299221    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.158975    0.535229   19.306097    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.570647    3.142354   11.856930    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.580181    3.133731   15.524333    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.606691    3.201446   19.196542    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.180627    1.868088   10.049843    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799294    0.497242   11.802178    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111911    1.818222   13.680454    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808609    0.525231   15.542788    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.123723    1.819283   17.381655    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.794074    0.557469   19.325930    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.531729    1.806019    9.953316    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.465910    4.460360    9.930881    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201732    3.140878   11.854726    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796671    3.141206   11.861504    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507891    1.821533   13.692593    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.492740    4.459412   13.703516    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.200568    3.132325   15.535630    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807650    3.134325   15.543231    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488537    1.822177   17.432407    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497325    4.456660   17.376881    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.240524    3.121563   19.303160    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.884021    3.202645   19.178831    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.819013    4.406022   10.041892    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.898109    7.036650    9.941680    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.565998    5.773222   11.858023    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.205618    5.767324   11.804669    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886822    4.455804   13.698131    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883707    7.066478   13.688302    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583110    5.775721   15.551257    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183210    5.771569   15.541046    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899651    4.454329   17.378779    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.891365    7.095437   17.438771    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.534079    5.733847   19.203213    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183601    5.779790   19.278520    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.094140    4.394625   10.046820    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120055    7.065058    9.929164    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.766251    5.762773   11.822770    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110760    4.457721   13.716252    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113922    7.057255   13.691638    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806575    5.773461   15.546427    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133115    4.463641   17.381143    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.115690    7.101371   17.396301    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.812449    5.713761   19.194584    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.522798    7.053694    9.921429    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501491    7.070299   13.697954    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.463768    7.080611   17.408808    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.123153    4.474031   21.148909    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.468444    3.115263    8.081424    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.439527    5.527558    8.187247    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.859455    1.947635   21.077620    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.524251    6.936963   21.082490    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.469795    0.695508    8.247086    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.780567    5.623966    8.161587    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.213752    2.111093   21.034260    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.136225    6.908915   21.040833    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.115106    0.661179    8.153272    ( 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 17:52:36 -4456.070408  -3.58
iter:   2 17:53:29 -4456.061615  -4.69  -3.19
iter:   3 17:54:23 -4456.059803c -5.13  -3.33
iter:   4 17:55:16 -4456.056499c -4.94  -3.37
iter:   5 17:56:10 -4456.056318c -5.32  -3.65
iter:   6 17:57:03 -4456.055838c -5.43  -3.82
iter:   7 17:57:56 -4456.055814c -6.58  -4.06c
iter:   8 17:58:49 -4456.055741c -6.19  -4.15c
iter:   9 17:59:43 -4456.055728c -6.77  -4.38c
iter:  10 18:00:37 -4456.055733c -6.88  -4.50c
iter:  11 18:01:31 -4456.055731c -8.13c -4.66c

Converged after 11 iterations.

Dipole moment: (-35.555205, -34.886555, -0.007216) |e|*Ang

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

Kinetic:       +495.484883
Potential:     -527.424275
External:        +0.000000
XC:            -4423.124897
Entropy (-ST):   -0.576041
Local:           -0.703422
--------------------------
Free energy:   -4456.343751
Extrapolated:  -4456.055731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.00862    1.97591
  0   331     -0.75105    1.72387
  0   332     -0.68735    1.53510
  0   333     -0.53339    0.82911

  1   330     -0.78431    1.79396
  1   331     -0.73477    1.68281
  1   332     -0.57978    1.05934
  1   333     -0.37818    0.26084


Fermi level: -0.56790

No gap

Forces in eV/Ang:
  0 Cu    0.00717   -0.02356   -0.05207
  1 Cu    0.00707    0.01556    0.00749
  2 Cu   -0.00708    0.00394    0.00055
  3 Cu    0.00997    0.02418    0.00219
  4 Cu    0.00987    0.00031   -0.01064
  5 Cu   -0.00876    0.00767   -0.00051
  6 Cu   -0.01581   -0.00095   -0.00212
  7 Cu   -0.01213    0.00142   -0.02040
  8 Cu    0.02399   -0.00234   -0.00747
  9 Cu    0.00903   -0.00922   -0.01189
 10 Cu    0.00390    0.01209    0.00789
 11 Cu    0.00435   -0.01526    0.03660
 12 Cu    0.00357    0.00317   -0.00755
 13 Cu    0.01467   -0.00044    0.03013
 14 Cu    0.00096    0.01669    0.02199
 15 Cu    0.00187    0.00068    0.00167
 16 Cu    0.00324    0.01103   -0.00558
 17 Cu   -0.00079   -0.00449   -0.04484
 18 Cu   -0.00425    0.00054   -0.01571
 19 Cu   -0.00532    0.02031   -0.00458
 20 Cu    0.01219   -0.01195   -0.02291
 21 Cu   -0.00860    0.01026   -0.02125
 22 Cu    0.00226    0.01174    0.01512
 23 Cu    0.00483   -0.01181   -0.02030
 24 Cu   -0.00127    0.01357    0.01864
 25 Cu    0.00645    0.01497    0.00321
 26 Cu    0.01990   -0.00791   -0.03111
 27 Cu   -0.00890    0.00050    0.02154
 28 Cu    0.00458    0.00199    0.02279
 29 Cu    0.00675   -0.02304   -0.00182
 30 Cu   -0.01038   -0.02557    0.02898
 31 Cu   -0.00592    0.03152    0.00197
 32 Cu    0.00127   -0.01765    0.00155
 33 Cu   -0.01832    0.00416    0.03883
 34 Cu   -0.00485   -0.00933   -0.01774
 35 Cu    0.00079    0.00519    0.00730
 36 Cu   -0.00030   -0.01453   -0.00632
 37 Cu    0.00384   -0.01080   -0.00315
 38 Cu    0.00866   -0.01556    0.01799
 39 Cu   -0.01250    0.00283   -0.03355
 40 Cu   -0.00330   -0.01442    0.00655
 41 Cu   -0.00112    0.00203    0.02843
 42 Cu    0.01086    0.00745   -0.02493
 43 Cu    0.02796    0.01249    0.03505
 44 Cu    0.02777   -0.00663    0.00205
 45 Cu    0.00413   -0.00708   -0.01747
 46 Cu   -0.00790    0.00622    0.01582
 47 Cu   -0.00528   -0.02065    0.00625
 48 Cu    0.00093   -0.00833    0.00814
 49 Cu   -0.00288   -0.01584   -0.01042
 50 Cu   -0.00914    0.03299    0.04504
 51 Cu   -0.01166   -0.00173    0.02689
 52 Cu    0.01150   -0.00379    0.00107
 53 Cu    0.00873    0.00459    0.00197
 54 Cl    0.00175    0.00639   -0.01418
 55 Cl   -0.00426    0.01769   -0.03527
 56 Cl    0.04294    0.00047    0.03717
 57 Cl   -0.03037   -0.03995    0.02232
 58 Cl    0.01384    0.04867   -0.02032
 59 Cl   -0.06444    0.02613    0.05044
 60 Cl    0.00586    0.04176   -0.04873
 61 Cl   -0.04452   -0.00804   -0.06944
 62 Cl    0.04713   -0.00660   -0.04413
 63 Cl   -0.05476   -0.08165   -0.03409

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.899219    1.884240   10.040063    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.586161    0.497939   11.847496    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.227490    0.510833   11.824709    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890206    1.824340   13.688022    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578087    0.533547   15.539444    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189660    0.522083   15.538144    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.919269    1.832171   17.409791    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.560092    0.519661   19.296981    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.163675    0.538399   19.303017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.571644    3.138628   11.853847    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581619    3.135647   15.524197    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.607125    3.199735   19.203042    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.183618    1.874319   10.052212    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.802176    0.498727   11.809563    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111836    1.820914   13.683979    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808586    0.525441   15.543361    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.124085    1.823047   17.380862    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.795296    0.552729   19.317723    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.529426    1.806028    9.950731    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.465544    4.463271    9.925951    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.203098    3.139439   11.852811    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795713    3.141921   11.859274    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507794    1.824259   13.695160    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494369    4.456137   13.701132    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199023    3.134950   15.537735    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809124    3.136585   15.541920    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.491272    1.821966   17.426262    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497195    4.456479   17.379889    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.240128    3.117494   19.303362    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.886634    3.203863   19.175146    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.818816    4.400894   10.041961    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896740    7.040075    9.941592    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.565501    5.768661   11.859617    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202643    5.766791   11.813167    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885404    4.453808   13.697084    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883959    7.067545   13.689376    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583239    5.773569   15.549545    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184374    5.768818   15.540937    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.901522    4.452061   17.380879    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889933    7.095797   17.433537    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.534781    5.730629   19.205820    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183255    5.784165   19.279819    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.094832    4.396784   10.038525    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.124576    7.063393    9.929232    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.771247    5.760943   11.823382    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110892    4.455799   13.714224    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112140    7.058698   13.694875    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805027    5.769212   15.548094    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131051    4.461950   17.384830    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.114289    7.098904   17.394046    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.811633    5.713476   19.195154    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.520660    7.050706    9.924033    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503442    7.070243   13.699244    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.465440    7.080554   17.410062    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.124026    4.474539   21.153347    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.468698    3.119702    8.080309    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.446747    5.524160    8.195153    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.855579    1.943888   21.078153    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.524917    6.944119   21.088196    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.458736    0.699297    8.248856    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.781422    5.628165    8.164839    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.204939    2.112471   21.032994    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.142573    6.906920   21.033479    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.107874    0.651781    8.148791    ( 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 18:02:56 -4456.097309  -3.27
iter:   2 18:03:50 -4456.079343  -4.30  -3.02
iter:   3 18:04:43 -4456.070229c -4.83  -3.15
iter:   4 18:05:37 -4456.063682c -4.53  -3.24
iter:   5 18:06:31 -4456.063617c -5.00  -3.53
iter:   6 18:07:24 -4456.062617c -5.11  -3.68
iter:   7 18:08:18 -4456.062536c -6.25  -3.92
iter:   8 18:09:12 -4456.062401c -6.02  -4.02c
iter:   9 18:10:06 -4456.062378c -6.61  -4.23c
iter:  10 18:11:00 -4456.062385c -6.54  -4.40c
iter:  11 18:11:53 -4456.062395c -7.22  -4.51c
iter:  12 18:12:47 -4456.062380c -7.95c -4.55c

Converged after 12 iterations.

Dipole moment: (-35.236240, -34.866304, -0.017608) |e|*Ang

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

Kinetic:       +495.419511
Potential:     -527.372352
External:        +0.000000
XC:            -4423.116806
Entropy (-ST):   -0.576706
Local:           -0.704381
--------------------------
Free energy:   -4456.350733
Extrapolated:  -4456.062380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.00728    1.97595
  0   331     -0.74760    1.71915
  0   332     -0.68553    1.53386
  0   333     -0.53224    0.83075

  1   330     -0.78088    1.79032
  1   331     -0.73036    1.67492
  1   332     -0.57930    1.06431
  1   333     -0.37823    0.26433


Fermi level: -0.56642

No gap

Forces in eV/Ang:
  0 Cu    0.01199   -0.03740   -0.04666
  1 Cu    0.00240   -0.01138   -0.00128
  2 Cu    0.01461   -0.00911   -0.00797
  3 Cu    0.00363    0.00633    0.00888
  4 Cu    0.00313    0.00146    0.00180
  5 Cu   -0.00415   -0.00042    0.00643
  6 Cu   -0.00490   -0.00291    0.00180
  7 Cu    0.01204    0.00721   -0.01963
  8 Cu    0.00321   -0.03229    0.01453
  9 Cu    0.00527    0.01511    0.00025
 10 Cu   -0.00383    0.00752    0.01391
 11 Cu    0.00801   -0.00454    0.01153
 12 Cu   -0.02134   -0.03869   -0.03752
 13 Cu   -0.00583   -0.00677   -0.00531
 14 Cu    0.00477    0.01177    0.00926
 15 Cu    0.00423    0.00013   -0.00343
 16 Cu    0.01128   -0.00772   -0.01516
 17 Cu   -0.01363    0.03210   -0.01991
 18 Cu    0.01174   -0.00557   -0.00661
 19 Cu   -0.00703    0.02199    0.03486
 20 Cu    0.00776   -0.00999   -0.03084
 21 Cu   -0.00008    0.01056   -0.02629
 22 Cu    0.00342    0.00159    0.00759
 23 Cu   -0.00519    0.00450   -0.01152
 24 Cu    0.01206    0.00576    0.01263
 25 Cu   -0.00156    0.00957    0.01415
 26 Cu    0.00432   -0.00516   -0.01074
 27 Cu   -0.01509    0.00144    0.01571
 28 Cu    0.01434    0.03852    0.04672
 29 Cu   -0.01855   -0.05826    0.04586
 30 Cu   -0.01517   -0.01095    0.05220
 31 Cu    0.00304    0.02593    0.02130
 32 Cu    0.00390    0.00579   -0.00419
 33 Cu    0.00221    0.01219   -0.00413
 34 Cu    0.00557   -0.00201   -0.01602
 35 Cu   -0.00050   -0.00063    0.00960
 36 Cu   -0.00328   -0.01305    0.00329
 37 Cu   -0.00076    0.00006   -0.00650
 38 Cu   -0.00773   -0.00533    0.02383
 39 Cu   -0.00107   -0.00570   -0.02187
 40 Cu   -0.01952   -0.02684   -0.03223
 41 Cu    0.00032   -0.03172    0.04695
 42 Cu    0.01360   -0.02106    0.03238
 43 Cu    0.01282    0.04767    0.07160
 44 Cu    0.00052    0.00567   -0.00479
 45 Cu    0.00536    0.00192   -0.01113
 46 Cu    0.00111   -0.00311    0.00327
 47 Cu    0.00260   -0.00329   -0.00431
 48 Cu    0.03049    0.00545   -0.01221
 49 Cu    0.00089   -0.01673   -0.00882
 50 Cu   -0.01304    0.06870    0.08920
 51 Cu   -0.00062    0.01314    0.03667
 52 Cu    0.00541   -0.00628   -0.00629
 53 Cu   -0.00263    0.00639   -0.00673
 54 Cl   -0.00094    0.00493   -0.05354
 55 Cl   -0.00719   -0.00763   -0.05337
 56 Cl    0.02731    0.04009    0.01566
 57 Cl   -0.03058   -0.03604    0.03794
 58 Cl    0.02426    0.02970   -0.07728
 59 Cl   -0.04489    0.00760    0.07806
 60 Cl    0.00459    0.04087   -0.11096
 61 Cl   -0.02290   -0.03074   -0.11761
 62 Cl    0.04472    0.02532   -0.01492
 63 Cl   -0.05061   -0.06277   -0.02257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.904720    1.880482   10.033282    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.591491    0.501563   11.851347    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.228153    0.510188   11.821769    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893461    1.829126   13.687613    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580331    0.533668   15.536652    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187748    0.523561   15.537330    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.917771    1.830423   17.411035    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.556174    0.519359   19.299222    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.166765    0.539249   19.307554    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.573940    3.138932   11.851000    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583316    3.137396   15.524755    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.613544    3.199233   19.207914    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.188326    1.876646   10.051441    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.804474    0.498652   11.815871    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112918    1.823856   13.686761    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809148    0.525716   15.543811    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.127026    1.827116   17.379258    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.793935    0.548332   19.299567    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.530788    1.805181    9.948704    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.462920    4.467159    9.923133    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.204897    3.139592   11.848554    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794515    3.143640   11.855563    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507970    1.826068   13.696631    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495613    4.454175   13.698902    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199246    3.137164   15.540281    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811288    3.138624   15.539997    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.495178    1.822176   17.419576    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497714    4.455034   17.383504    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243659    3.117922   19.306052    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.892503    3.200348   19.180581    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.813796    4.395356   10.041369    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.897597    7.047177    9.954324    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.563634    5.763399   11.860366    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200371    5.766151   11.820251    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884410    4.452418   13.697242    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884235    7.067733   13.690362    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582592    5.771006   15.548912    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185897    5.767048   15.541736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.903097    4.449768   17.383707    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888263    7.096164   17.426989    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.531540    5.724434   19.206383    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.181898    5.784977   19.283248    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.093360    4.395544   10.034855    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.131527    7.065407    9.928082    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.774523    5.760983   11.820262    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110797    4.454695   13.712029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110134    7.059253   13.697817    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803520    5.765224   15.550409    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132418    4.460317   17.388153    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.110867    7.095445   17.390921    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807014    5.719926   19.201829    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.519694    7.048117    9.922081    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506387    7.068997   13.700272    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.465599    7.082997   17.413269    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.127287    4.476231   21.151492    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.463794    3.122399    8.072649    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.470707    5.536449    8.206589    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.835930    1.942999   21.087309    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.540171    6.949252   21.091111    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.426539    0.698974    8.266871    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.787772    5.628774    8.151644    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.175102    2.099167   21.014918    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.166397    6.912656   21.022826    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.084170    0.645954    8.139423    ( 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 18:14:13 -4456.143719  -3.04
iter:   2 18:15:06 -4456.162532  -3.70  -2.86
iter:   3 18:16:00 -4456.085867c -4.29  -2.82
iter:   4 18:16:54 -4456.078479c -4.45  -3.21
iter:   5 18:17:48 -4456.078136c -5.02  -3.50
iter:   6 18:18:41 -4456.077319c -5.13  -3.59
iter:   7 18:19:35 -4456.077080c -5.92  -3.73
iter:   8 18:20:29 -4456.077066c -5.63  -3.86
iter:   9 18:21:23 -4456.077052c -6.23  -4.00
iter:  10 18:22:17 -4456.076896c -6.88  -4.00
iter:  11 18:23:10 -4456.076845c -6.78  -4.25c
iter:  12 18:24:04 -4456.076851c -6.86  -4.36c
iter:  13 18:24:57 -4456.076841c -7.61c -4.55c

Converged after 13 iterations.

Dipole moment: (-33.897292, -34.843961, -0.005121) |e|*Ang

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

Kinetic:       +495.473364
Potential:     -527.399498
External:        +0.000000
XC:            -4423.157373
Entropy (-ST):   -0.576950
Local:           -0.704859
--------------------------
Free energy:   -4456.365316
Extrapolated:  -4456.076841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -1.00280    1.97614
  0   331     -0.74115    1.71633
  0   332     -0.68113    1.53705
  0   333     -0.52650    0.82853

  1   330     -0.77314    1.78567
  1   331     -0.72328    1.66999
  1   332     -0.57453    1.06689
  1   333     -0.37906    0.27868


Fermi level: -0.56113

No gap

Forces in eV/Ang:
  0 Cu    0.00775   -0.04181   -0.04897
  1 Cu   -0.00447   -0.01484   -0.00599
  2 Cu    0.02016   -0.00706    0.00088
  3 Cu   -0.00019   -0.00986    0.01032
  4 Cu   -0.00211    0.00296    0.00737
  5 Cu    0.00308   -0.00760    0.00992
  6 Cu    0.01492    0.00039    0.01092
  7 Cu    0.02620    0.01715   -0.01743
  8 Cu   -0.01303   -0.00709   -0.02573
  9 Cu   -0.00387   -0.00061    0.00852
 10 Cu   -0.00456    0.00241    0.01206
 11 Cu    0.00376   -0.02777    0.02015
 12 Cu   -0.00742   -0.03072   -0.00876
 13 Cu   -0.01042    0.00300   -0.01200
 14 Cu    0.00589    0.00661   -0.00777
 15 Cu    0.00387   -0.00217   -0.00987
 16 Cu    0.01269   -0.02040   -0.01821
 17 Cu   -0.00175    0.01367   -0.00692
 18 Cu    0.01148    0.02474   -0.02582
 19 Cu   -0.00261   -0.00680    0.01382
 20 Cu    0.00459   -0.01970   -0.02950
 21 Cu    0.00810    0.00103   -0.02019
 22 Cu    0.00494   -0.00443   -0.00182
 23 Cu   -0.01115    0.01335   -0.00849
 24 Cu    0.01722   -0.00034    0.00606
 25 Cu   -0.00807    0.00674    0.02440
 26 Cu   -0.01818   -0.00246    0.00904
 27 Cu   -0.00229    0.01403    0.02538
 28 Cu    0.01136    0.02174    0.01141
 29 Cu   -0.00392   -0.01137   -0.00040
 30 Cu    0.00348    0.03149    0.01634
 31 Cu    0.01719   -0.01464    0.01761
 32 Cu    0.00653    0.03059   -0.00138
 33 Cu    0.01426    0.01494   -0.02891
 34 Cu    0.01700    0.00294   -0.01653
 35 Cu   -0.00198   -0.00274    0.01126
 36 Cu    0.00010   -0.00860    0.00313
 37 Cu   -0.00575    0.00641   -0.00784
 38 Cu   -0.00672    0.00227    0.02011
 39 Cu    0.01115   -0.01747   -0.00276
 40 Cu   -0.01680    0.00607   -0.02373
 41 Cu   -0.00733   -0.01343    0.00556
 42 Cu   -0.00181    0.02405   -0.01888
 43 Cu   -0.02042    0.00436    0.03663
 44 Cu   -0.01486    0.01272   -0.00303
 45 Cu    0.00344    0.00817   -0.00558
 46 Cu    0.01078   -0.00911   -0.00565
 47 Cu    0.00605    0.01002   -0.01311
 48 Cu    0.01215    0.00929   -0.00334
 49 Cu    0.00199   -0.01349   -0.00769
 50 Cu    0.00142    0.01165    0.03895
 51 Cu    0.01546    0.02472    0.03282
 52 Cu   -0.00051   -0.00282   -0.01083
 53 Cu   -0.01187   -0.00521   -0.01193
 54 Cl    0.00284   -0.00513    0.01677
 55 Cl   -0.01851   -0.01925   -0.00542
 56 Cl   -0.00267    0.05485    0.07034
 57 Cl   -0.01793   -0.01881    0.01355
 58 Cl    0.00502    0.02083    0.00138
 59 Cl   -0.03485   -0.03463    0.04695
 60 Cl    0.01948    0.03592    0.00420
 61 Cl   -0.02937   -0.05423   -0.06274
 62 Cl    0.02090    0.03360   -0.05686
 63 Cl   -0.04145   -0.03807   -0.00353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.910363    1.876627   10.026326    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.596958    0.505280   11.855297    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.228834    0.509526   11.818753    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.896800    1.834036   13.687192    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582633    0.533793   15.533788    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185786    0.525078   15.536495    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.916235    1.828631   17.412312    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.552155    0.519049   19.301521    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.169934    0.540121   19.312208    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.576295    3.139244   11.848079    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.585057    3.139190   15.525327    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.620127    3.198718   19.212912    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.193155    1.879033   10.050651    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806831    0.498576   11.822341    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114028    1.826875   13.689614    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809725    0.525998   15.544273    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.130043    1.831290   17.377613    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.792539    0.543821   19.280943    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.532185    1.804311    9.946625    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460228    4.471147    9.920242    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.206742    3.139750   11.844188    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.793287    3.145402   11.851756    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508151    1.827924   13.698140    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496888    4.452162   13.696615    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199475    3.139436   15.542893    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813509    3.140715   15.538023    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499184    1.822391   17.412717    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.498247    4.453552   17.387213    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.247281    3.118361   19.308810    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.898524    3.196743   19.186156    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.808647    4.389676   10.040761    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.898477    7.054463    9.967385    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.561719    5.758002   11.861134    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198041    5.765495   11.827518    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883389    4.450991   13.697404    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884518    7.067925   13.691372    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581927    5.768378   15.548262    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187460    5.765233   15.542555    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.904712    4.447416   17.386609    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.886550    7.096540   17.420274    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.528215    5.718079   19.206960    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.180506    5.785810   19.286765    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.091850    4.394272   10.031092    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.138656    7.067472    9.926901    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.777883    5.761023   11.817062    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110700    4.453563   13.709778    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108075    7.059822   13.700836    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801974    5.761133   15.552783    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133820    4.458642   17.391561    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.107356    7.091898   17.387715    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.802277    5.726541   19.208677    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.518704    7.045461    9.920079    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.509407    7.067720   13.701326    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.465761    7.085503   17.416558    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.130632    4.477968   21.149590    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.458763    3.125166    8.064792    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.495283    5.549055    8.218320    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.815775    1.942088   21.096700    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.555819    6.954518   21.094102    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.393514    0.698643    8.285351    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.794287    5.629399    8.138110    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.144498    2.085521   20.996377    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.190834    6.918541   21.011898    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.059857    0.639976    8.129815    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:26:22 -4456.182354  -3.02
iter:   2 18:27:16 -4456.216265  -3.53  -2.77
iter:   3 18:28:09 -4456.093315c -4.13  -2.73
iter:   4 18:29:03 -4456.085283c -4.48  -3.19
iter:   5 18:29:57 -4456.084962c -4.91  -3.46
iter:   6 18:30:50 -4456.084208c -5.15  -3.57
iter:   7 18:31:43 -4456.083865c -5.69  -3.69
iter:   8 18:32:37 -4456.083712c -5.55  -3.85
iter:   9 18:33:30 -4456.083677c -6.42  -4.07c
iter:  10 18:34:23 -4456.083618c -7.12  -4.11c
iter:  11 18:35:17 -4456.083558c -6.62  -4.27c
iter:  12 18:36:10 -4456.083557c -7.08  -4.35c
iter:  13 18:37:04 -4456.083550c -7.33  -4.48c
iter:  14 18:37:57 -4456.083535c -7.36  -4.63c
iter:  15 18:38:51 -4456.083536c -7.73c -4.88c

Converged after 15 iterations.

Dipole moment: (-32.374428, -34.818874, 0.003774) |e|*Ang

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

Kinetic:       +495.431096
Potential:     -527.319475
External:        +0.000000
XC:            -4423.195860
Entropy (-ST):   -0.577223
Local:           -0.710686
--------------------------
Free energy:   -4456.372148
Extrapolated:  -4456.083536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.99925    1.97628
  0   331     -0.73581    1.71345
  0   332     -0.67818    1.54133
  0   333     -0.52193    0.82658

  1   330     -0.76646    1.78081
  1   331     -0.71698    1.66405
  1   332     -0.57082    1.06913
  1   333     -0.38121    0.29418


Fermi level: -0.55697

No gap

Forces in eV/Ang:
  0 Cu    0.00272   -0.04758   -0.05154
  1 Cu   -0.01168   -0.01960   -0.00691
  2 Cu    0.02790   -0.00491    0.01060
  3 Cu   -0.00487   -0.02570    0.01444
  4 Cu   -0.00786    0.00587    0.01576
  5 Cu    0.01104   -0.01305    0.01601
  6 Cu    0.03255    0.00620    0.02103
  7 Cu    0.04050    0.02488   -0.01252
  8 Cu   -0.02800    0.02018   -0.05722
  9 Cu   -0.01325   -0.01392    0.01905
 10 Cu   -0.00569   -0.00258    0.01162
 11 Cu    0.00042   -0.04857    0.02901
 12 Cu    0.00522   -0.02681    0.01273
 13 Cu   -0.01587    0.01173   -0.01754
 14 Cu    0.00799    0.00241   -0.02239
 15 Cu    0.00375   -0.00265   -0.01497
 16 Cu    0.01596   -0.03234   -0.01937
 17 Cu    0.00887    0.00090    0.01044
 18 Cu    0.01273    0.05507   -0.04309
 19 Cu    0.00080   -0.03704   -0.00280
 20 Cu    0.00071   -0.03030   -0.02627
 21 Cu    0.01718   -0.00770   -0.01202
 22 Cu    0.00750   -0.00950   -0.00956
 23 Cu   -0.01761    0.02070   -0.00084
 24 Cu    0.02351   -0.00738    0.00118
 25 Cu   -0.01429    0.00367    0.03663
 26 Cu   -0.03928    0.00117    0.02834
 27 Cu    0.00873    0.02559    0.03464
 28 Cu    0.00755    0.00397   -0.01779
 29 Cu    0.01294    0.03168   -0.03322
 30 Cu    0.02244    0.07374   -0.01791
 31 Cu    0.03216   -0.05215    0.01494
 32 Cu    0.00978    0.05540    0.00369
 33 Cu    0.02698    0.01818   -0.05380
 34 Cu    0.02799    0.00706   -0.01410
 35 Cu   -0.00337   -0.00493    0.01342
 36 Cu    0.00246   -0.00602    0.00658
 37 Cu   -0.01066    0.01226   -0.00809
 38 Cu   -0.00642    0.00812    0.01906
 39 Cu    0.02204   -0.02974    0.01676
 40 Cu   -0.01450    0.03548   -0.01400
 41 Cu   -0.01501    0.00502   -0.02943
 42 Cu   -0.01559    0.06523   -0.06096
 43 Cu   -0.05235   -0.03510    0.00703
 44 Cu   -0.03161    0.01940   -0.00174
 45 Cu    0.00238    0.01290    0.00252
 46 Cu    0.02135   -0.01570   -0.01231
 47 Cu    0.01018    0.02213   -0.02026
 48 Cu   -0.00293    0.01175    0.00174
 49 Cu    0.00231   -0.01148   -0.00467
 50 Cu    0.01610   -0.04374   -0.00230
 51 Cu    0.03069    0.03984    0.02891
 52 Cu   -0.00698    0.00132   -0.01258
 53 Cu   -0.01962   -0.01539   -0.01552
 54 Cl    0.00076   -0.01323    0.07217
 55 Cl   -0.03116   -0.02599    0.01645
 56 Cl   -0.02225    0.06286    0.10052
 57 Cl   -0.01355   -0.00039   -0.00012
 58 Cl   -0.00577    0.00909    0.05401
 59 Cl   -0.03183   -0.07094    0.02263
 60 Cl    0.03007    0.02593    0.07346
 61 Cl   -0.03736   -0.07617   -0.02887
 62 Cl    0.01085    0.04540   -0.07461
 63 Cl   -0.03476   -0.01150    0.01025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.924291    1.868872   10.020450    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.608249    0.506806   11.860949    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.235443    0.504364   11.810841    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902320    1.836859   13.685971    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584819    0.534587   15.530949    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184541    0.525613   15.536246    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.920026    1.824258   17.418779    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.549043    0.521173   19.314603    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.167775    0.545068   19.322878    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.579314    3.142127   11.846941    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.587736    3.139572   15.526179    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.637897    3.194617   19.218977    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.207362    1.879530   10.052776    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808811    0.497780   11.827908    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117528    1.829408   13.688191    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811221    0.526269   15.543692    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.137658    1.834513   17.375057    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.789580    0.533627   19.244047    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.539772    1.809347    9.940981    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.453863    4.469622    9.913600    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.208750    3.140906   11.837102    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.793005    3.147172   11.847552    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509131    1.827433   13.696098    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496820    4.453341   13.695227    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203404    3.139714   15.545266    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816369    3.141767   15.536403    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502385    1.823728   17.408042    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.503478    4.452227   17.393917    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.257475    3.120701   19.306761    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.916642    3.196071   19.198544    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.798710    4.392167   10.026708    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.906508    7.059911   10.002833    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.557329    5.754739   11.861679    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198089    5.764238   11.829902    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884890    4.451364   13.699994    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884650    7.066220   13.692363    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580606    5.765988   15.549318    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189075    5.766038   15.545332    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.907401    4.445720   17.389305    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885754    7.095562   17.414917    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.519126    5.714115   19.209411    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.175063    5.786449   19.283888    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.081987    4.398115   10.021125    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.144381    7.064138    9.911324    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.776326    5.765189   11.807369    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109577    4.454624   13.708364    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107192    7.057828   13.702503    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800648    5.759164   15.555639    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.135746    4.456812   17.396859    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.099728    7.087769   17.383450    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.793376    5.730786   19.213105    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.522861    7.045209    9.905771    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.513349    7.065172   13.701894    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.461969    7.090492   17.423542    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.139289    4.480283   21.153203    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.440393    3.124028    8.054537    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.551066    5.591806    8.249900    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.767250    1.952876   21.116851    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.595238    6.953237   21.112609    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.315929    0.682228    8.327958    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.813389    5.619196    8.119483    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.065510    2.041448   20.958909    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.248787    6.937075   20.984973    ( 0.0000,  0.0000,  0.0000)
  63 Cl     2.006036    0.649011    8.114345    ( 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 18:40:15 -4456.197308  -2.41
iter:   2 18:41:08 -4456.130270  -3.51  -2.73
iter:   3 18:42:02 -4456.127904c -4.18  -2.93
iter:   4 18:42:55 -4456.125514c -4.27  -2.98
iter:   5 18:43:49 -4456.104000c -4.21  -2.99
iter:   6 18:44:43 -4456.102120c -4.64  -3.33
iter:   7 18:45:36 -4456.102659c -5.30  -3.49
iter:   8 18:46:23 -4456.101312c -4.97  -3.58
iter:   9 18:47:11 -4456.101159c -5.97  -3.89
iter:  10 18:47:59 -4456.101073c -5.89  -4.01c
iter:  11 18:48:47 -4456.101033c -6.77  -4.12c
iter:  12 18:49:35 -4456.100956c -6.43  -4.19c
iter:  13 18:50:23 -4456.100951c -7.01  -4.36c
iter:  14 18:51:11 -4456.100965c -6.88  -4.47c
iter:  15 18:51:59 -4456.100969c -7.22  -4.68c
iter:  16 18:52:48 -4456.100966c -8.45c -4.79c

Converged after 16 iterations.

Dipole moment: (-27.921537, -34.900598, -0.006162) |e|*Ang

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

Kinetic:       +496.106262
Potential:     -527.800247
External:        +0.000000
XC:            -4423.406030
Entropy (-ST):   -0.576466
Local:           -0.712718
--------------------------
Free energy:   -4456.389199
Extrapolated:  -4456.100966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.98643    1.97663
  0   331     -0.72145    1.71335
  0   332     -0.66875    1.55836
  0   333     -0.50590    0.81827

  1   330     -0.75056    1.77770
  1   331     -0.70081    1.65882
  1   332     -0.55764    1.07476
  1   333     -0.38062    0.33029


Fermi level: -0.54266

No gap

Forces in eV/Ang:
  0 Cu   -0.01684    0.00140   -0.02321
  1 Cu   -0.01533   -0.01325   -0.00475
  2 Cu    0.02136    0.01038    0.02082
  3 Cu   -0.00586   -0.03173    0.01523
  4 Cu   -0.00594    0.00521    0.01589
  5 Cu    0.01592   -0.01511    0.01297
  6 Cu    0.02843    0.01889    0.00500
  7 Cu    0.04587    0.02586   -0.01011
  8 Cu   -0.03155   -0.00989   -0.04412
  9 Cu   -0.00705   -0.00964   -0.00822
 10 Cu   -0.00003   -0.00188    0.00597
 11 Cu   -0.01825   -0.04499    0.03022
 12 Cu    0.00502   -0.01614    0.01565
 13 Cu   -0.01427    0.02763   -0.01541
 14 Cu    0.00290   -0.00059   -0.02550
 15 Cu    0.00021   -0.00264   -0.01285
 16 Cu    0.01159   -0.03752   -0.01236
 17 Cu    0.02268    0.00938    0.04896
 18 Cu    0.00243    0.04240   -0.00924
 19 Cu    0.01393   -0.03949    0.00848
 20 Cu   -0.00698   -0.04284   -0.02398
 21 Cu    0.02312   -0.00173   -0.00820
 22 Cu    0.01128   -0.00642   -0.01315
 23 Cu   -0.01381    0.01327   -0.00560
 24 Cu    0.01969   -0.00593   -0.00012
 25 Cu   -0.01823    0.00413    0.03886
 26 Cu   -0.03596    0.00538    0.01989
 27 Cu    0.00335    0.03821    0.01908
 28 Cu   -0.00455    0.02345   -0.00916
 29 Cu    0.00072    0.01406   -0.01806
 30 Cu    0.01000    0.03618    0.02187
 31 Cu    0.01766   -0.04275    0.00037
 32 Cu    0.00953    0.05374    0.00150
 33 Cu    0.03300    0.00647   -0.04343
 34 Cu    0.02943    0.00118   -0.02511
 35 Cu    0.00135    0.00150    0.00420
 36 Cu    0.00793   -0.00684    0.00666
 37 Cu   -0.01004    0.00778   -0.00440
 38 Cu   -0.00476    0.00140    0.01265
 39 Cu    0.02346   -0.03557    0.01415
 40 Cu   -0.01020    0.04197   -0.00672
 41 Cu   -0.01377   -0.00734   -0.00877
 42 Cu   -0.00022    0.03923   -0.02897
 43 Cu   -0.05934   -0.02177    0.02720
 44 Cu   -0.02698    0.00750    0.00547
 45 Cu    0.00136    0.00725    0.00407
 46 Cu    0.02470   -0.00982   -0.01683
 47 Cu    0.00731    0.02290   -0.02624
 48 Cu   -0.00501    0.00781   -0.00103
 49 Cu    0.00261   -0.00975   -0.00719
 50 Cu    0.02135   -0.03316    0.02093
 51 Cu    0.03479    0.03927    0.03982
 52 Cu   -0.01270    0.01060   -0.01264
 53 Cu   -0.01011   -0.02471   -0.02221
 54 Cl    0.00130   -0.01339    0.08022
 55 Cl   -0.05320    0.00148   -0.02475
 56 Cl   -0.01743    0.04676    0.06048
 57 Cl   -0.00136    0.02066   -0.01226
 58 Cl   -0.02601   -0.01887    0.01186
 59 Cl   -0.01484   -0.10243    0.01104
 60 Cl    0.01956    0.01777    0.05844
 61 Cl   -0.01616   -0.05802   -0.05176
 62 Cl    0.00735    0.05064   -0.09554
 63 Cl   -0.01551    0.00551   -0.00982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.952743    1.853030   10.008448    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.631315    0.509923   11.872494    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.248942    0.493818   11.794678    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.913596    1.842626   13.683477    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.589285    0.536208   15.525147    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.181998    0.526706   15.535737    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.927771    1.815325   17.431990    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.542687    0.525513   19.341326    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.163364    0.555173   19.344674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.585483    3.148015   11.844618    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593211    3.140352   15.527919    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.674197    3.186240   19.231365    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.236385    1.880545   10.057117    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812855    0.496154   11.839280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124678    1.834584   13.685284    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.814278    0.526820   15.542505    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.153212    1.841096   17.369836    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.783535    0.512802   19.168677    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.555272    1.819634    9.929451    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.440860    4.466506    9.900033    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.212851    3.143268   11.822628    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.792430    3.150788   11.838965    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.511135    1.826431   13.691927    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496680    4.455749   13.692393    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.211430    3.140282   15.550114    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.822213    3.143914   15.533092    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.508925    1.826459   17.398491    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.514163    4.449521   17.407612    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.278299    3.125482   19.302574    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.953655    3.194698   19.223850    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.778410    4.397254    9.998001    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.922914    7.071041   10.075245    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.548362    5.748075   11.862793    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198188    5.761669   11.834771    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887956    4.452127   13.705285    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884921    7.062738   13.694388    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577907    5.761107   15.551476    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192376    5.767681   15.551005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.912894    4.442254   17.394815    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884127    7.093563   17.403975    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.500559    5.706019   19.214418    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.163944    5.787755   19.278010    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.061837    4.405965   10.000765    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.156076    7.057326    9.879501    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.773146    5.773699   11.787569    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.107284    4.456793   13.705476    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105389    7.053753   13.705910    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797941    5.755141   15.561473    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139680    4.453073   17.407683    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.084145    7.079335   17.374737    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.775194    5.739459   19.222152    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.531354    7.044694    9.876543    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.521401    7.059968   13.703055    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.454222    7.100684   17.437808    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.156975    4.485012   21.160585    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.402866    3.121702    8.033588    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.665018    5.679136    8.314413    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.668122    1.974913   21.158015    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.675765    6.950619   21.150415    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.157440    0.648695    8.414996    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.852412    5.598353    8.081431    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.904155    1.951415   20.882368    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.367175    6.974937   20.929971    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.896091    0.667466    8.082743    ( 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 18:54:03 -4456.411482  -1.77
iter:   2 18:54:51 -4456.181688  -2.91  -2.45
iter:   3 18:55:39 -4456.140104c -3.61  -2.63
iter:   4 18:56:27 -4456.216109c -3.45  -2.72
iter:   5 18:57:15 -4456.075688c -3.65  -2.63
iter:   6 18:58:04 -4456.065868c -3.99  -3.01
iter:   7 18:58:52 -4456.066499c -4.80  -3.16
iter:   8 18:59:40 -4456.062741c -4.51  -3.25
iter:   9 19:00:28 -4456.062202c -5.17  -3.56
iter:  10 19:01:17 -4456.061836c -5.49  -3.66
iter:  11 19:02:05 -4456.061506c -5.50  -3.67
iter:  12 19:02:53 -4456.061103c -5.79  -3.83
iter:  13 19:03:41 -4456.061114c -6.28  -3.99
iter:  14 19:04:30 -4456.061088c -6.35  -4.07c
iter:  15 19:05:18 -4456.061114c -6.12  -4.22c
iter:  16 19:06:06 -4456.061112c -6.65  -4.33c
iter:  17 19:06:54 -4456.061111c -7.03  -4.47c
iter:  18 19:07:42 -4456.061097c -7.82c -4.54c

Converged after 18 iterations.

Dipole moment: (-16.459018, -35.068914, -0.025790) |e|*Ang

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

Kinetic:       +498.185449
Potential:     -529.293545
External:        +0.000000
XC:            -4423.938840
Entropy (-ST):   -0.574466
Local:           -0.726928
--------------------------
Free energy:   -4456.348330
Extrapolated:  -4456.061097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.95366    1.97510
  0   331     -0.69518    1.71356
  0   332     -0.65513    1.60063
  0   333     -0.47652    0.80368

  1   330     -0.72183    1.77297
  1   331     -0.66571    1.63338
  1   332     -0.53487    1.09258
  1   333     -0.38111    0.41113


Fermi level: -0.51630

No gap

Forces in eV/Ang:
  0 Cu   -0.06382    0.07629   -0.00092
  1 Cu   -0.01573    0.00842    0.00088
  2 Cu    0.00633    0.04140    0.04123
  3 Cu   -0.00659   -0.03929    0.01843
  4 Cu   -0.00283    0.00294    0.01819
  5 Cu    0.02623   -0.01656    0.00926
  6 Cu    0.01619    0.04474   -0.03064
  7 Cu    0.05379    0.03780   -0.00642
  8 Cu   -0.04943   -0.08378   -0.03379
  9 Cu    0.00714    0.00053   -0.05605
 10 Cu    0.01224    0.00009   -0.00248
 11 Cu   -0.06848   -0.05407    0.06283
 12 Cu   -0.01453   -0.01763   -0.00042
 13 Cu   -0.01265    0.06826    0.00653
 14 Cu   -0.00601   -0.00504   -0.02889
 15 Cu   -0.00653   -0.00214   -0.00671
 16 Cu    0.00287   -0.04541    0.00669
 17 Cu    0.05728    0.04323    0.16692
 18 Cu   -0.06594    0.06223    0.10866
 19 Cu    0.04963   -0.05650    0.04354
 20 Cu   -0.02142   -0.06725   -0.02037
 21 Cu    0.03810    0.00756   -0.00549
 22 Cu    0.01817   -0.00013   -0.01895
 23 Cu   -0.00642   -0.00327   -0.01254
 24 Cu    0.01126   -0.00266   -0.00307
 25 Cu   -0.02463    0.00399    0.04669
 26 Cu   -0.03065    0.02116   -0.01470
 27 Cu   -0.00588    0.06056   -0.00981
 28 Cu   -0.05087    0.08572   -0.02292
 29 Cu   -0.05191   -0.05413    0.03451
 30 Cu   -0.00222   -0.00882    0.07287
 31 Cu   -0.03034   -0.02136   -0.06237
 32 Cu    0.00776    0.04690   -0.00582
 33 Cu    0.05267   -0.03113   -0.00069
 34 Cu    0.03192   -0.01063   -0.04653
 35 Cu    0.01102    0.01320   -0.01135
 36 Cu    0.01798   -0.00913    0.00843
 37 Cu   -0.00790   -0.00066    0.00452
 38 Cu   -0.00134   -0.01037    0.00177
 39 Cu    0.03459   -0.05873   -0.01307
 40 Cu    0.00727    0.06770    0.02393
 41 Cu    0.00115   -0.03965    0.02129
 42 Cu    0.03390   -0.00907    0.02424
 43 Cu   -0.09564   -0.02223    0.09837
 44 Cu   -0.01583   -0.01711    0.02018
 45 Cu   -0.00076   -0.00489    0.00684
 46 Cu    0.03170    0.00394   -0.02498
 47 Cu    0.00038    0.02128   -0.03861
 48 Cu   -0.00820   -0.00009   -0.01370
 49 Cu   -0.00555   -0.01393   -0.01762
 50 Cu    0.03927   -0.00006    0.09001
 51 Cu    0.04527    0.05376    0.06059
 52 Cu   -0.02344    0.02639   -0.00932
 53 Cu    0.01159   -0.04179   -0.03362
 54 Cl    0.02159   -0.02351    0.10666
 55 Cl   -0.10005    0.06522   -0.11441
 56 Cl   -0.08424   -0.00793   -0.00366
 57 Cl    0.02644    0.10250   -0.06860
 58 Cl   -0.08642   -0.14232   -0.07704
 59 Cl    0.18200   -0.18452   -0.06796
 60 Cl    0.00166   -0.02581    0.02280
 61 Cl    0.15582   -0.00493   -0.08557
 62 Cl   -0.07782    0.07901   -0.15868
 63 Cl    0.02898    0.09486   -0.01839

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.929527    1.865957   10.018242    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.612494    0.507380   11.863073    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.237927    0.502423   11.807867    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904395    1.837920   13.685512    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585641    0.534885   15.529881    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184073    0.525814   15.536152    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921452    1.822614   17.421210    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.547874    0.521972   19.319521    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.166963    0.546927   19.326889    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.580450    3.143210   11.846514    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.588744    3.139715   15.526499    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.644577    3.193075   19.221257    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.212703    1.879717   10.053575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809555    0.497481   11.830001    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118844    1.830361   13.687656    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811784    0.526370   15.543473    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.140520    1.835724   17.374096    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.788468    0.529795   19.230177    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.542625    1.811240    9.938859    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.451470    4.469048    9.911104    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209504    3.141341   11.834439    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.792899    3.147838   11.845972    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509500    1.827249   13.695331    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496794    4.453784   13.694706    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.204881    3.139818   15.546158    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817445    3.142162   15.535793    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503589    1.824230   17.406284    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505444    4.451729   17.396437    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.261307    3.121581   19.305990    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.923454    3.195818   19.203201    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.794974    4.393103   10.021425    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.909527    7.061959   10.016158    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.555679    5.753513   11.861884    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198107    5.763765   11.830798    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885454    4.451505   13.700968    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884700    7.065579   13.692736    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580109    5.765090   15.549715    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189683    5.766340   15.546376    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.908412    4.445082   17.390319    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885454    7.095194   17.412904    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.515709    5.712625   19.210332    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.173017    5.786690   19.282807    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.078279    4.399560   10.017378    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.146533    7.062885    9.905467    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.775741    5.766755   11.803726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109155    4.455023   13.707833    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106861    7.057078   13.703130    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800150    5.758424   15.556713    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136470    4.456124   17.398851    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.096860    7.086217   17.381847    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.790030    5.732382   19.214770    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.524424    7.045114    9.900392    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.514831    7.064215   13.702108    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.460544    7.092367   17.426167    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.142544    4.481153   21.154562    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.433487    3.123600    8.050681    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.572036    5.607877    8.261772    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.749008    1.956931   21.124426    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.610057    6.952755   21.119566    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.286763    0.676057    8.343975    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.820570    5.615360    8.112480    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.035817    2.024879   20.944823    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.270574    6.944043   20.974851    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.985803    0.652407    8.108530    ( 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 19:08:58 -4456.475503  -1.91
iter:   2 19:09:46 -4456.211789  -2.99  -2.48
iter:   3 19:10:33 -4456.165931c -3.72  -2.67
iter:   4 19:11:21 -4456.245384c -3.47  -2.78
iter:   5 19:12:08 -4456.112395c -3.82  -2.67
iter:   6 19:12:56 -4456.105643c -4.24  -3.09
iter:   7 19:13:43 -4456.109075c -4.62  -3.19
iter:   8 19:14:31 -4456.106899c -5.24  -3.32
iter:   9 19:15:19 -4456.103356c -4.67  -3.45
iter:  10 19:16:07 -4456.103354c -5.33  -3.65
iter:  11 19:16:54 -4456.102871c -6.28  -3.75
iter:  12 19:17:41 -4456.102801c -6.75  -3.90
iter:  13 19:18:29 -4456.102818c -5.74  -3.94
iter:  14 19:19:16 -4456.102775c -6.88  -4.26c
iter:  15 19:20:04 -4456.102711c -6.79  -4.37c
iter:  16 19:21:02 -4456.102707c -7.56c -4.49c

Converged after 16 iterations.

Dipole moment: (-26.007242, -34.931998, -0.010075) |e|*Ang

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

Kinetic:       +496.452432
Potential:     -528.046145
External:        +0.000000
XC:            -4423.503599
Entropy (-ST):   -0.576182
Local:           -0.717304
--------------------------
Free energy:   -4456.390798
Extrapolated:  -4456.102707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.98102    1.97663
  0   331     -0.71597    1.71314
  0   332     -0.66543    1.56546
  0   333     -0.49988    0.81523

  1   330     -0.74472    1.77682
  1   331     -0.69421    1.65543
  1   332     -0.55275    1.07727
  1   333     -0.38047    0.34503


Fermi level: -0.53726

No gap

Forces in eV/Ang:
  0 Cu   -0.02707    0.01661   -0.01174
  1 Cu   -0.02040   -0.01285   -0.00723
  2 Cu    0.01861    0.01473    0.02700
  3 Cu   -0.00650   -0.03468    0.01950
  4 Cu   -0.00492    0.00333    0.01911
  5 Cu    0.01682   -0.01563    0.01447
  6 Cu    0.02580    0.02385   -0.00295
  7 Cu    0.04492    0.02587   -0.01287
  8 Cu   -0.02874   -0.02022   -0.04225
  9 Cu   -0.00594   -0.00803   -0.01800
 10 Cu    0.00189   -0.00175    0.00605
 11 Cu   -0.02896   -0.04473    0.02847
 12 Cu    0.00030   -0.02055    0.00763
 13 Cu   -0.01217    0.03227   -0.01280
 14 Cu   -0.00029   -0.00269   -0.02439
 15 Cu   -0.00058   -0.00318   -0.00707
 16 Cu    0.00668   -0.04059   -0.00760
 17 Cu    0.02826    0.01522    0.07138
 18 Cu   -0.00362    0.03935    0.00935
 19 Cu    0.01947   -0.04129    0.01552
 20 Cu   -0.00678   -0.04801   -0.02224
 21 Cu    0.02353   -0.00027   -0.00634
 22 Cu    0.01391   -0.00703   -0.01337
 23 Cu   -0.01379    0.01225   -0.00621
 24 Cu    0.01840   -0.00650    0.00346
 25 Cu   -0.01988    0.00422    0.04490
 26 Cu   -0.03270    0.00652    0.01529
 27 Cu   -0.00159    0.04243    0.01306
 28 Cu   -0.01048    0.03242   -0.01140
 29 Cu   -0.00911   -0.00070   -0.00531
 30 Cu    0.00714    0.02997    0.03183
 31 Cu    0.00962   -0.03836   -0.01581
 32 Cu    0.01231    0.05624   -0.00074
 33 Cu    0.03280    0.00316   -0.03688
 34 Cu    0.03033   -0.00066   -0.02753
 35 Cu    0.00253    0.00350    0.00047
 36 Cu    0.01139   -0.00666    0.00942
 37 Cu   -0.01205    0.00782   -0.00125
 38 Cu   -0.00214   -0.00137    0.00990
 39 Cu    0.02121   -0.03729    0.01078
 40 Cu   -0.00692    0.04908    0.00006
 41 Cu   -0.01266   -0.01395   -0.00376
 42 Cu    0.00752    0.03159   -0.01351
 43 Cu   -0.06044   -0.01619    0.03952
 44 Cu   -0.02407    0.00501    0.01043
 45 Cu    0.00165    0.00650    0.00782
 46 Cu    0.02532   -0.00627   -0.01768
 47 Cu    0.00671    0.02385   -0.02804
 48 Cu   -0.00643    0.00577   -0.00531
 49 Cu    0.00576   -0.00746   -0.00621
 50 Cu    0.02541   -0.02829    0.02738
 51 Cu    0.03203    0.04012    0.04517
 52 Cu   -0.01381    0.01300   -0.00961
 53 Cu   -0.00513   -0.02736   -0.02659
 54 Cl    0.00115   -0.01165    0.08729
 55 Cl   -0.06133    0.01453   -0.04836
 56 Cl   -0.02552    0.04313    0.04659
 57 Cl    0.00137    0.03580   -0.02669
 58 Cl   -0.03486   -0.04177   -0.00840
 59 Cl    0.00527   -0.12091    0.01107
 60 Cl    0.01830    0.00622    0.05347
 61 Cl    0.00245   -0.05248   -0.07096
 62 Cl   -0.00409    0.05860   -0.10921
 63 Cl   -0.01334    0.01902   -0.01053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.933440    1.863613   10.013395    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.615293    0.505608   11.864179    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.243780    0.501028   11.806919    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.906308    1.835118   13.687423    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586074    0.535821   15.530803    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185526    0.524182   15.537953    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.926346    1.823146   17.424288    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.552198    0.525812   19.323093    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.162214    0.546720   19.326600    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.581679    3.144356   11.844053    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.590126    3.139765   15.527927    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.649941    3.185997   19.227173    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.219300    1.876138   10.055155    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809337    0.500116   11.830337    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120638    1.831435   13.684220    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812572    0.526174   15.542192    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144566    1.831385   17.372548    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.790064    0.528595   19.217507    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.546529    1.818802    9.937209    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.450410    4.463205    9.911013    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209783    3.135715   11.827522    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795416    3.149265   11.842732    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.511856    1.826046   13.692936    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494876    4.456151   13.692737    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209441    3.139080   15.548038    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816374    3.143350   15.541108    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502181    1.824539   17.406705    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507696    4.456398   17.401838    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.265584    3.127889   19.304144    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.931593    3.194636   19.207958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.790050    4.397634   10.020155    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.914750    7.060947   10.032201    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.555292    5.759112   11.861537    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.201675    5.764083   11.827075    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890023    4.451641   13.697879    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885048    7.065116   13.693446    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580830    5.762986   15.551328    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188863    5.767923   15.547205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.909364    4.443614   17.393306    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.886971    7.091006   17.411833    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.509624    5.715562   19.209573    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.168759    5.784226   19.281404    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.074594    4.404964   10.011920    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.142233    7.060763    9.904656    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.772259    5.769518   11.800136    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108989    4.456472   13.707644    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109652    7.055143   13.701847    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800454    5.760451   15.554467    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.137081    4.455776   17.400721    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.094382    7.083741   17.379574    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.788551    5.732002   19.221703    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.530480    7.050516    9.899493    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.515108    7.064346   13.700911    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.458014    7.092014   17.426240    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.146813    4.481096   21.165918    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.416072    3.124466    8.038476    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.599591    5.633335    8.282714    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.726558    1.966258   21.133537    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.624016    6.947188   21.127290    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.245906    0.654851    8.368690    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.830491    5.611513    8.106258    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.993682    1.998762   20.916584    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.302271    6.957099   20.950475    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.958734    0.658706    8.099025    ( 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 19:22:16 -4456.207808  -2.83
iter:   2 19:23:03 -4456.143533  -3.73  -2.76
iter:   3 19:23:50 -4456.147046c -4.21  -2.96
iter:   4 19:24:37 -4456.121316c -4.51  -2.95
iter:   5 19:25:34 -4456.115033c -4.39  -3.20
iter:   6 19:26:21 -4456.114005c -4.85  -3.49
iter:   7 19:27:09 -4456.114371c -5.48  -3.62
iter:   8 19:27:57 -4456.113670c -5.98  -3.70
iter:   9 19:28:45 -4456.113334c -5.55  -3.89
iter:  10 19:29:33 -4456.113270c -6.32  -4.13c
iter:  11 19:30:22 -4456.113200c -6.42  -4.21c
iter:  12 19:31:10 -4456.113203c -7.01  -4.41c
iter:  13 19:32:03 -4456.113210c -6.54  -4.50c
iter:  14 19:32:51 -4456.113204c -7.50c -4.68c

Converged after 14 iterations.

Dipole moment: (-23.378433, -35.225459, -0.005893) |e|*Ang

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

Kinetic:       +497.243420
Potential:     -528.627737
External:        +0.000000
XC:            -4423.719836
Entropy (-ST):   -0.574680
Local:           -0.721712
--------------------------
Free energy:   -4456.400544
Extrapolated:  -4456.113204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.97338    1.97662
  0   331     -0.71129    1.72028
  0   332     -0.66140    1.57755
  0   333     -0.49122    0.81019

  1   330     -0.73774    1.77808
  1   331     -0.68610    1.65402
  1   332     -0.54793    1.09116
  1   333     -0.37754    0.35860


Fermi level: -0.52964

No gap

Forces in eV/Ang:
  0 Cu   -0.02430    0.03440   -0.01285
  1 Cu   -0.00292    0.00959    0.00527
  2 Cu   -0.00653    0.02438    0.02131
  3 Cu   -0.00335   -0.01316    0.00925
  4 Cu    0.00020    0.00180    0.00705
  5 Cu    0.01332   -0.00663   -0.00106
  6 Cu    0.00492    0.02027   -0.01599
  7 Cu    0.03743    0.01316   -0.01000
  8 Cu   -0.01712   -0.03816   -0.02087
  9 Cu   -0.00055   -0.00075   -0.01531
 10 Cu    0.00681    0.00131   -0.00550
 11 Cu   -0.02900    0.01121   -0.00488
 12 Cu   -0.01446    0.00060   -0.00671
 13 Cu   -0.00104    0.03812   -0.00283
 14 Cu   -0.00052    0.00559   -0.00483
 15 Cu   -0.00079   -0.00169   -0.00295
 16 Cu    0.00517   -0.01506   -0.00291
 17 Cu    0.02787    0.01062    0.02093
 18 Cu   -0.01806    0.03345   -0.00439
 19 Cu    0.02423   -0.03123   -0.00766
 20 Cu   -0.00592   -0.02855    0.00196
 21 Cu    0.01828    0.00904    0.00041
 22 Cu    0.00872    0.00922   -0.00257
 23 Cu    0.00248   -0.00924   -0.00698
 24 Cu    0.00238    0.00327   -0.00636
 25 Cu   -0.00691    0.00390    0.01374
 26 Cu   -0.01175    0.01394    0.00051
 27 Cu   -0.00073    0.03059   -0.00378
 28 Cu   -0.02975    0.04350    0.00969
 29 Cu   -0.01218    0.00531   -0.02249
 30 Cu    0.01255    0.00018    0.03313
 31 Cu   -0.01043   -0.01243    0.00184
 32 Cu    0.00122    0.01690    0.00978
 33 Cu    0.02547   -0.02092   -0.00305
 34 Cu    0.01122   -0.01174   -0.02217
 35 Cu    0.00789    0.00638   -0.00534
 36 Cu    0.01041   -0.00956   -0.00187
 37 Cu   -0.00173   -0.00779   -0.00304
 38 Cu   -0.00613   -0.00874    0.00600
 39 Cu    0.01349   -0.02864    0.00146
 40 Cu   -0.00623    0.00001   -0.01801
 41 Cu    0.00147   -0.02583    0.03534
 42 Cu    0.01484   -0.01242    0.01286
 43 Cu   -0.04164   -0.00209    0.03427
 44 Cu   -0.00190   -0.01051    0.01686
 45 Cu    0.00365   -0.00712    0.00326
 46 Cu    0.01327    0.00283   -0.00868
 47 Cu    0.00054    0.00542   -0.02285
 48 Cu   -0.00401   -0.00447    0.00391
 49 Cu    0.00096   -0.00679   -0.00659
 50 Cu    0.01382   -0.02880    0.01686
 51 Cu    0.02080    0.03297    0.02089
 52 Cu   -0.00829    0.01362   -0.00177
 53 Cu    0.00935   -0.01974   -0.01112
 54 Cl    0.00532   -0.01144    0.04779
 55 Cl   -0.04240   -0.00042   -0.01966
 56 Cl   -0.02671   -0.00136    0.01159
 57 Cl    0.00777    0.02312    0.00137
 58 Cl   -0.04056   -0.02853   -0.01111
 59 Cl    0.02254   -0.06560   -0.01148
 60 Cl    0.00374    0.00614    0.02496
 61 Cl    0.02402   -0.02027   -0.02325
 62 Cl   -0.00029    0.04149   -0.05944
 63 Cl    0.00007    0.02078   -0.00632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.924403    1.864579   10.002519    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.608840    0.505199   11.862635    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.243357    0.507082   11.814929    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.903886    1.830856   13.692063    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585294    0.536462   15.534254    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188597    0.521827   15.540125    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.927985    1.829154   17.421317    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.563563    0.529448   19.310277    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.159193    0.540135   19.310240    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.580139    3.141412   11.841929    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.589826    3.140835   15.529205    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.637870    3.182468   19.230648    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.211044    1.871549   10.052514    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807342    0.507970   11.827915    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120115    1.833202   13.683506    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812423    0.525549   15.540596    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143864    1.823870   17.370388    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.796771    0.536477   19.227703    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.541691    1.827175    9.933752    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.456825    4.457427    9.913619    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.208854    3.125436   11.824097    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799986    3.150378   11.840195    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.514039    1.827650   13.693876    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493397    4.455827   13.690061    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.211151    3.140021   15.548293    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812584    3.145628   15.549504    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496492    1.825213   17.409297    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505159    4.465151   17.405144    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.258083    3.135377   19.307583    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.922821    3.195043   19.197238    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.797127    4.401198   10.034526    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.912751    7.055340   10.022392    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.559075    5.768718   11.863380    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207550    5.764191   11.822745    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894551    4.449608   13.689508    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885949    7.066751   13.694758    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583308    5.760077   15.551014    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186953    5.766840   15.544183    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.907006    4.442249   17.398074    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.891021    7.083472   17.412877    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.510091    5.719230   19.203407    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.169286    5.780018   19.288678    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.081043    4.408140   10.011106    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.129594    7.061545    9.924932    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.771123    5.767736   11.806875    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110656    4.455941   13.707385    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114116    7.055022   13.699742    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801774    5.762951   15.547511    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136053    4.456478   17.400163    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098055    7.081512   17.378369    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.795424    5.725357   19.229186    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.534816    7.060404    9.917533    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.512320    7.067395   13.699018    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.459449    7.085108   17.419440    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.144200    4.477478   21.179154    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.412867    3.124789    8.035283    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.573192    5.621599    8.285510    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.743646    1.961835   21.128394    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.601799    6.948109   21.120534    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.272676    0.645217    8.356454    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.826973    5.624417    8.118845    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.022784    2.007846   20.916945    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.283068    6.958455   20.942217    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.971063    0.647699    8.100949    ( 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 19:34:08 -4456.137865  -2.84
iter:   2 19:34:55 -4456.133077  -4.08  -3.05
iter:   3 19:35:44 -4456.128130c -4.80  -3.12
iter:   4 19:36:38 -4456.121994c -4.29  -3.17
iter:   5 19:37:31 -4456.120768c -5.33  -3.47
iter:   6 19:38:20 -4456.120441c -4.91  -3.58
iter:   7 19:39:16 -4456.120275c -6.09  -3.77
iter:   8 19:40:06 -4456.119951c -5.68  -3.89
iter:   9 19:40:55 -4456.119871c -6.60  -4.15c
iter:  10 19:41:43 -4456.119849c -6.24  -4.28c
iter:  11 19:42:32 -4456.119860c -7.22  -4.41c
iter:  12 19:43:21 -4456.119864c -7.17  -4.52c
iter:  13 19:44:09 -4456.119845c -6.97  -4.52c
iter:  14 19:44:58 -4456.119837c -7.70c -4.80c

Converged after 14 iterations.

Dipole moment: (-25.526884, -35.532287, -0.003180) |e|*Ang

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

Kinetic:       +497.846744
Potential:     -529.134102
External:        +0.000000
XC:            -4423.829023
Entropy (-ST):   -0.573802
Local:           -0.716555
--------------------------
Free energy:   -4456.406738
Extrapolated:  -4456.119837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.97776    1.97692
  0   331     -0.71774    1.72833
  0   332     -0.66241    1.57067
  0   333     -0.49503    0.81382

  1   330     -0.74132    1.77910
  1   331     -0.69223    1.66271
  1   332     -0.55427    1.10742
  1   333     -0.37294    0.33661


Fermi level: -0.53270

No gap

Forces in eV/Ang:
  0 Cu   -0.01426    0.05293    0.02285
  1 Cu    0.00529    0.01795    0.00186
  2 Cu   -0.02249    0.01771    0.00522
  3 Cu    0.00169    0.01018    0.00087
  4 Cu    0.00626   -0.00682   -0.00457
  5 Cu    0.00332    0.00486   -0.01416
  6 Cu   -0.01298    0.00038   -0.01715
  7 Cu    0.01095   -0.00836    0.00100
  8 Cu    0.01968   -0.02516    0.00945
  9 Cu    0.00353    0.00303   -0.00843
 10 Cu    0.00678    0.00101   -0.01618
 11 Cu   -0.01517    0.05208   -0.04037
 12 Cu   -0.01131    0.01977   -0.01719
 13 Cu    0.00793    0.01735   -0.00496
 14 Cu   -0.00151    0.00578    0.01703
 15 Cu    0.00191   -0.00094    0.01252
 16 Cu   -0.00437    0.00992    0.00136
 17 Cu    0.00702   -0.00068   -0.06698
 18 Cu   -0.00011   -0.02537   -0.01133
 19 Cu    0.01750    0.01371   -0.02034
 20 Cu   -0.00047    0.00483    0.02503
 21 Cu   -0.00127    0.01041    0.01118
 22 Cu    0.00202    0.01533    0.00955
 23 Cu    0.01521   -0.01828   -0.00092
 24 Cu   -0.01181    0.00788   -0.01159
 25 Cu    0.00974   -0.00124   -0.01644
 26 Cu    0.01505    0.00941   -0.00013
 27 Cu   -0.00543    0.00284   -0.02132
 28 Cu   -0.01999    0.00769    0.02447
 29 Cu   -0.00288    0.01611   -0.03885
 30 Cu   -0.00011   -0.03884    0.03780
 31 Cu   -0.01873    0.02233    0.04783
 32 Cu   -0.00307   -0.01946    0.01606
 33 Cu    0.00183   -0.01944    0.01791
 34 Cu   -0.01037   -0.01224   -0.00241
 35 Cu    0.00928    0.00344   -0.01475
 36 Cu    0.00683   -0.00372   -0.01220
 37 Cu    0.00592   -0.01461   -0.00708
 38 Cu    0.00225   -0.00573   -0.00823
 39 Cu   -0.00189    0.00139    0.00322
 40 Cu   -0.00622   -0.03723   -0.02781
 41 Cu    0.00873   -0.00668    0.05080
 42 Cu    0.01816   -0.04490    0.04103
 43 Cu    0.01110    0.02746    0.00639
 44 Cu    0.01923   -0.01133    0.01616
 45 Cu    0.00591   -0.01069    0.00362
 46 Cu   -0.00504    0.01245    0.00197
 47 Cu   -0.00245   -0.01070   -0.00912
 48 Cu   -0.00572   -0.01027   -0.00564
 49 Cu    0.00335    0.00716    0.00216
 50 Cu   -0.00527   -0.02098   -0.01690
 51 Cu   -0.01120   -0.00139   -0.00514
 52 Cu    0.00322    0.00335    0.00993
 53 Cu    0.01685   -0.00027    0.00943
 54 Cl   -0.00390    0.00525    0.01833
 55 Cl   -0.01154   -0.01255   -0.02074
 56 Cl    0.02154   -0.03309   -0.05947
 57 Cl   -0.00338   -0.00657    0.02364
 58 Cl   -0.01889    0.01294   -0.00310
 59 Cl   -0.03853    0.02630   -0.01257
 60 Cl   -0.00930   -0.00446   -0.00708
 61 Cl   -0.03492    0.00483    0.04012
 62 Cl    0.05287   -0.01263    0.03516
 63 Cl   -0.01089    0.00273   -0.01965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.924682    1.868372   10.002120    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.610970    0.507616   11.863990    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.242304    0.508648   11.815015    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904965    1.832004   13.692318    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586312    0.536104   15.533468    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188955    0.522183   15.538923    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.927521    1.829198   17.420385    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.564722    0.529821   19.312289    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.160374    0.537830   19.312059    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.580778    3.141436   11.840258    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.591128    3.141263   15.527941    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.638596    3.185208   19.229734    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.212429    1.873927   10.051718    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808474    0.510543   11.829071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120488    1.834467   13.684691    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812778    0.525460   15.541432    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.145034    1.824868   17.369790    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.797849    0.534674   19.218817    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.542156    1.827090    9.931765    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457857    4.457468    9.910401    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209185    3.124623   11.824743    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.800391    3.151757   11.840179    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.514683    1.829258   13.694406    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494708    4.454046   13.689267    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.210846    3.141053   15.547872    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813638    3.146117   15.548522    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.497922    1.826514   17.407872    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505246    4.466349   17.404530    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.257355    3.137464   19.309730    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.925005    3.195651   19.196122    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.795937    4.398351   10.036201    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.912187    7.057408   10.030692    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.558185    5.767061   11.865100    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.208243    5.761989   11.825110    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894335    4.448155   13.688827    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886954    7.067093   13.693721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584016    5.758847   15.550092    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187649    5.765341   15.543979    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.907762    4.441038   17.398083    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.891055    7.082495   17.411701    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.508170    5.716187   19.202074    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.169009    5.779075   19.293541    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.081510    4.405298   10.012126    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.130483    7.062867    9.924064    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.772760    5.767085   11.807259    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.111067    4.454897   13.707388    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113904    7.055908   13.700173    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801273    5.761626   15.546642    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.135696    4.455262   17.400417    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.097031    7.080927   17.377401    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.793980    5.724085   19.229906    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.535004    7.060965    9.915942    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.513087    7.067712   13.699933    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.460632    7.085173   17.420809    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.145470    4.477978   21.183035    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.407397    3.124249    8.030962    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.583957    5.625683    8.287565    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.735806    1.963526   21.132636    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.604917    6.948599   21.122538    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.256418    0.642519    8.362613    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.829229    5.623045    8.116693    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.007094    2.000418   20.911653    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.297429    6.961739   20.936281    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.961337    0.649181    8.096463    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:46:14 -4456.142377  -3.57
iter:   2 19:47:01 -4456.127248  -4.60  -3.16
iter:   3 19:47:47 -4456.125361c -5.12  -3.38
iter:   4 19:48:37 -4456.125321c -5.27  -3.48
iter:   5 19:49:31 -4456.124067c -5.15  -3.55
iter:   6 19:50:26 -4456.123484c -5.45  -3.85
iter:   7 19:51:20 -4456.123558c -6.50  -4.06c
iter:   8 19:52:14 -4456.123482c -6.57  -4.14c
iter:   9 19:53:09 -4456.123445c -6.60  -4.32c
iter:  10 19:54:03 -4456.123450c -6.87  -4.52c
iter:  11 19:54:58 -4456.123436c -7.89c -4.59c

Converged after 11 iterations.

Dipole moment: (-24.550017, -35.452065, -0.001338) |e|*Ang

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

Kinetic:       +497.592276
Potential:     -528.921698
External:        +0.000000
XC:            -4423.777021
Entropy (-ST):   -0.573983
Local:           -0.730001
--------------------------
Free energy:   -4456.410427
Extrapolated:  -4456.123436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.97796    1.97658
  0   331     -0.71868    1.72655
  0   332     -0.66463    1.57241
  0   333     -0.49681    0.81419

  1   330     -0.74105    1.77520
  1   331     -0.69339    1.66118
  1   332     -0.55683    1.11165
  1   333     -0.37691    0.34301


Fermi level: -0.53441

No gap

Forces in eV/Ang:
  0 Cu   -0.00639    0.00952   -0.00842
  1 Cu    0.00185    0.00712   -0.00194
  2 Cu   -0.01292    0.00492   -0.00105
  3 Cu   -0.00213    0.00525    0.00226
  4 Cu    0.00175   -0.00943    0.00061
  5 Cu    0.00471    0.00538   -0.00515
  6 Cu   -0.00356   -0.00727   -0.00461
  7 Cu    0.00961    0.00058    0.00244
  8 Cu    0.02037   -0.00558   -0.00227
  9 Cu   -0.00202   -0.00129    0.01517
 10 Cu    0.00115   -0.00187   -0.00872
 11 Cu   -0.01149    0.01286   -0.00942
 12 Cu   -0.01917   -0.00602   -0.02646
 13 Cu   -0.00172    0.01113   -0.00043
 14 Cu    0.00119   -0.00130    0.01317
 15 Cu    0.00381   -0.00321    0.00663
 16 Cu    0.00059    0.00323   -0.00110
 17 Cu    0.00494    0.00598   -0.03466
 18 Cu   -0.00786   -0.01298   -0.00725
 19 Cu    0.01289    0.01247   -0.01910
 20 Cu    0.00942    0.00976    0.01696
 21 Cu   -0.00742    0.00058    0.00641
 22 Cu    0.00159    0.00405    0.00879
 23 Cu    0.00875   -0.00582    0.00374
 24 Cu   -0.00500    0.00099   -0.00685
 25 Cu    0.00617   -0.00392   -0.00887
 26 Cu    0.00060    0.01012    0.00222
 27 Cu   -0.01057   -0.00351   -0.01328
 28 Cu   -0.01663   -0.00653    0.01269
 29 Cu   -0.02424   -0.01325   -0.00698
 30 Cu    0.02157    0.01397   -0.00013
 31 Cu   -0.00789   -0.00008    0.01189
 32 Cu   -0.00108   -0.00705    0.00997
 33 Cu    0.00646   -0.00905    0.00716
 34 Cu   -0.00594   -0.00326    0.00057
 35 Cu    0.00538    0.00222   -0.00845
 36 Cu    0.00327    0.00272   -0.00876
 37 Cu    0.00352   -0.00373   -0.00786
 38 Cu    0.00682    0.00441   -0.00730
 39 Cu    0.00939   -0.00355    0.00306
 40 Cu    0.00231   -0.00553   -0.00934
 41 Cu    0.00698    0.00497    0.02651
 42 Cu    0.01130   -0.00706    0.01413
 43 Cu    0.00412    0.00960    0.00523
 44 Cu    0.01049    0.00274    0.00621
 45 Cu    0.00690   -0.00325    0.00533
 46 Cu   -0.00006    0.01109    0.00058
 47 Cu    0.00325   -0.00386   -0.00639
 48 Cu   -0.00413    0.00061   -0.02061
 49 Cu    0.00239    0.00334   -0.00043
 50 Cu   -0.00306   -0.00993   -0.00965
 51 Cu   -0.01349    0.00570   -0.01130
 52 Cu    0.00108   -0.00220    0.00404
 53 Cu    0.00674    0.00288    0.00756
 54 Cl   -0.00249   -0.00816    0.04379
 55 Cl   -0.00271   -0.02098   -0.00862
 56 Cl   -0.02946   -0.01590    0.02199
 57 Cl    0.00251    0.01699   -0.01991
 58 Cl   -0.01741   -0.01005    0.00125
 59 Cl    0.00978    0.01381    0.00203
 60 Cl   -0.00924   -0.01581    0.03113
 61 Cl    0.01471    0.00174   -0.01244
 62 Cl    0.00955   -0.00788   -0.00163
 63 Cl   -0.00424    0.01799    0.03053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.920655    1.873044   10.000429    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.609811    0.510034   11.863687    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.238793    0.511979   11.817233    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904270    1.832799   13.693588    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586847    0.534554   15.533850    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190049    0.522790   15.537785    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.926145    1.829652   17.417840    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.568166    0.529986   19.309747    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.164337    0.534477   19.308895    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.580169    3.140186   11.840860    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.591541    3.141480   15.526151    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.633269    3.188977   19.227310    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.207537    1.874324   10.046986    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808313    0.514503   11.828716    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120202    1.835078   13.687560    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.813228    0.524894   15.542924    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144512    1.825024   17.368920    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.800111    0.536255   19.214944    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.539964    1.824443    9.929480    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.461861    4.459712    9.907215    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.210121    3.124214   11.827929    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.800168    3.152369   11.841179    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.515218    1.831226   13.696536    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496533    4.451860   13.689237    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209406    3.142122   15.546477    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814276    3.146134   15.547829    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.497574    1.828594   17.408029    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502726    4.467527   17.402049    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.252420    3.137348   19.313798    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.919328    3.195236   19.190626    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.800406    4.397506   10.041772    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.909266    7.057658   10.031381    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.558795    5.766515   11.867888    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209907    5.759998   11.826817    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.893565    4.446534   13.687469    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888273    7.067987   13.692129    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.585283    5.758348   15.548117    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188108    5.763470   15.541964    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.908347    4.441123   17.397529    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.892850    7.080728   17.412113    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.508975    5.714360   19.199120    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.170710    5.779293   19.301494    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.085750    4.402284   10.015831    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.129815    7.065873    9.929264    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.775386    5.766100   11.810841    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112576    4.453598   13.708204    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114135    7.058212   13.700204    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.801676    5.760647   15.544223    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.134446    4.454954   17.397231    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098384    7.081166   17.377079    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.794879    5.720545   19.228906    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.532797    7.062624    9.918868    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.512960    7.068272   13.700880    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.463018    7.083854   17.420720    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.143845    4.476794   21.191400    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.407672    3.121604    8.028685    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.573388    5.617428    8.285244    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.740713    1.962475   21.128885    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.596372    6.950044   21.119977    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.264302    0.645460    8.357073    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.826700    5.624688    8.124047    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.016836    2.004343   20.914884    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.294297    6.960040   20.937271    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.963989    0.646960    8.099487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:56:24 -4456.183515  -3.41
iter:   2 19:57:18 -4456.146716  -4.05  -2.94
iter:   3 19:58:13 -4456.134376c -4.58  -3.12
iter:   4 19:59:07 -4456.126929c -5.28  -3.28
iter:   5 20:00:01 -4456.126277c -4.92  -3.54
iter:   6 20:00:55 -4456.125791c -5.63  -3.86
iter:   7 20:01:52 -4456.125805c -6.30  -4.05c
iter:   8 20:02:54 -4456.125743c -6.35  -4.11c
iter:   9 20:03:55 -4456.125745c -7.08  -4.37c
iter:  10 20:04:51 -4456.125731c -7.17  -4.50c
iter:  11 20:05:45 -4456.125720c -7.48c -4.57c

Converged after 11 iterations.

Dipole moment: (-25.127686, -35.310185, -0.003972) |e|*Ang

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

Kinetic:       +497.212472
Potential:     -528.604706
External:        +0.000000
XC:            -4423.720977
Entropy (-ST):   -0.574049
Local:           -0.725485
--------------------------
Free energy:   -4456.412744
Extrapolated:  -4456.125720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.98070    1.97648
  0   331     -0.72150    1.72575
  0   332     -0.66629    1.56736
  0   333     -0.50098    0.81909

  1   330     -0.74302    1.77281
  1   331     -0.69684    1.66202
  1   332     -0.56054    1.11435
  1   333     -0.37674    0.33365


Fermi level: -0.53757

No gap

Forces in eV/Ang:
  0 Cu    0.00270   -0.00158    0.00101
  1 Cu   -0.00084   -0.00096   -0.00245
  2 Cu   -0.00204   -0.00394   -0.00702
  3 Cu   -0.00186   -0.00394   -0.00104
  4 Cu    0.00076   -0.00792    0.00352
  5 Cu    0.00264    0.00237    0.00430
  6 Cu    0.00375   -0.00609    0.00814
  7 Cu    0.00320    0.00299    0.00383
  8 Cu    0.01922    0.01064    0.00102
  9 Cu   -0.00607   -0.00882    0.01172
 10 Cu    0.00003   -0.00443    0.00637
 11 Cu   -0.00397   -0.01097   -0.00034
 12 Cu    0.00080    0.00345    0.00006
 13 Cu   -0.00756   -0.00205    0.00613
 14 Cu    0.00133   -0.00962    0.00303
 15 Cu    0.00465   -0.00464    0.00146
 16 Cu    0.01010    0.00021   -0.00707
 17 Cu    0.00723   -0.00331   -0.00105
 18 Cu   -0.01170    0.00290   -0.00679
 19 Cu    0.00681    0.00273   -0.01983
 20 Cu    0.01151    0.00698   -0.00594
 21 Cu   -0.00633   -0.00406   -0.00341
 22 Cu    0.00134   -0.00776    0.00509
 23 Cu    0.00236    0.00716    0.00667
 24 Cu    0.00174   -0.00458    0.00112
 25 Cu   -0.00042   -0.00500   -0.00058
 26 Cu   -0.01303    0.00427   -0.00471
 27 Cu   -0.01161   -0.00492   -0.00058
 28 Cu   -0.00941   -0.00455    0.02077
 29 Cu   -0.01957   -0.01218    0.00401
 30 Cu    0.01870    0.02083   -0.00338
 31 Cu    0.00303   -0.01273   -0.00103
 32 Cu   -0.00005    0.00363    0.00449
 33 Cu    0.01047    0.00875   -0.00298
 34 Cu    0.00291    0.00777    0.00496
 35 Cu   -0.00009    0.00143   -0.00343
 36 Cu    0.00152    0.00921   -0.00361
 37 Cu    0.00164    0.00620   -0.00627
 38 Cu    0.00743    0.00403   -0.00154
 39 Cu    0.01613   -0.00253    0.00085
 40 Cu    0.00730    0.01549    0.00673
 41 Cu    0.00021    0.00086    0.02020
 42 Cu    0.00722    0.01069    0.00932
 43 Cu    0.00142   -0.00366    0.00019
 44 Cu   -0.00012    0.01132   -0.00874
 45 Cu    0.00182    0.00620    0.00138
 46 Cu    0.00371    0.00578    0.00017
 47 Cu    0.00514    0.00613    0.00213
 48 Cu   -0.00112    0.00607   -0.01786
 49 Cu   -0.00086   -0.00247   -0.00922
 50 Cu   -0.00159    0.00266   -0.00069
 51 Cu   -0.00945   -0.00413   -0.00204
 52 Cu    0.00118   -0.00380   -0.00406
 53 Cu   -0.00157    0.00155    0.00211
 54 Cl    0.00200   -0.02234    0.01364
 55 Cl   -0.00847   -0.00539    0.00486
 56 Cl    0.00370    0.00367    0.02487
 57 Cl   -0.00588    0.02402   -0.03314
 58 Cl    0.00040   -0.01357   -0.01714
 59 Cl   -0.03509   -0.01835   -0.01060
 60 Cl   -0.01272   -0.01082    0.03328
 61 Cl   -0.02233   -0.01051   -0.03473
 62 Cl    0.01607    0.00102   -0.03721
 63 Cl   -0.01019    0.01086    0.01008

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.918698    1.878667    9.995577    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.611559    0.513872   11.864846    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.235770    0.515522   11.817951    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904730    1.833586   13.695447    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.588379    0.531909   15.534247    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192215    0.523691   15.536640    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.926249    1.829210   17.416542    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574326    0.531746   19.309969    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.170184    0.530567   19.306853    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.579902    3.138785   11.841675    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593346    3.141472   15.524381    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.629703    3.192312   19.225534    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.204591    1.874795   10.040560    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807896    0.521341   11.830328    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121081    1.835947   13.691129    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.814826    0.523608   15.544771    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.147449    1.825076   17.366318    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.804501    0.536101   19.197686    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.537329    1.824428    9.924222    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.467313    4.460985    9.898821    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.213025    3.123089   11.829147    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799971    3.153991   11.840714    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.517018    1.833292   13.699215    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499314    4.449679   13.688943    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209211    3.143252   15.545243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815596    3.146176   15.547328    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496392    1.832806   17.406490    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499641    4.469904   17.400709    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.246509    3.140114   19.321236    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.914749    3.193023   19.186189    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.805535    4.399212   10.047079    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.907628    7.058109   10.043948    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.558369    5.766206   11.872613    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.214671    5.756799   11.829335    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894016    4.444664   13.685434    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890565    7.069172   13.689581    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587360    5.757388   15.545280    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189273    5.761581   15.539199    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.910507    4.440566   17.397951    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897419    7.076332   17.411182    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.507211    5.711721   19.194597    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.171334    5.778323   19.315331    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.090051    4.399807   10.019875    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.128723    7.068975    9.933956    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.778364    5.766882   11.812430    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114740    4.452523   13.709174    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115393    7.061500   13.700304    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.802434    5.759722   15.540681    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133135    4.454325   17.392943    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.097871    7.079664   17.374088    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.793797    5.716063   19.230267    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.531254    7.066295    9.919307    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.513709    7.068477   13.701745    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.465328    7.082955   17.422480    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.144962    4.472942   21.208758    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.398170    3.117154    8.020345    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.577262    5.620538    8.295862    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.731583    1.969021   21.127459    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.595050    6.947879   21.120079    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.246111    0.638521    8.362894    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.827782    5.622338    8.131804    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.001990    1.993375   20.901056    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.312082    6.965582   20.923268    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.949073    0.649787    8.099286    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:07:13 -4456.170359  -3.19
iter:   2 20:08:07 -4456.154768  -4.06  -2.98
iter:   3 20:09:01 -4456.134597c -4.70  -3.04
iter:   4 20:09:55 -4456.130312c -5.09  -3.27
iter:   5 20:10:50 -4456.129179c -4.75  -3.46
iter:   6 20:11:47 -4456.128618c -5.22  -3.73
iter:   7 20:12:41 -4456.128627c -6.28  -3.92
iter:   8 20:13:37 -4456.128475c -5.80  -3.97
iter:   9 20:14:32 -4456.128460c -6.58  -4.21c
iter:  10 20:15:26 -4456.128466c -6.84  -4.40c
iter:  11 20:16:21 -4456.128445c -7.37  -4.43c
iter:  12 20:17:16 -4456.128437c -7.45c -4.50c

Converged after 12 iterations.

Dipole moment: (-23.988936, -35.214040, -0.007114) |e|*Ang

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

Kinetic:       +497.987628
Potential:     -529.239472
External:        +0.000000
XC:            -4423.875151
Entropy (-ST):   -0.573404
Local:           -0.714740
--------------------------
Free energy:   -4456.415138
Extrapolated:  -4456.128437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.97485    1.97606
  0   331     -0.71808    1.72721
  0   332     -0.66215    1.56700
  0   333     -0.49808    0.82459

  1   330     -0.73705    1.76889
  1   331     -0.69220    1.66030
  1   332     -0.55825    1.12298
  1   333     -0.37139    0.33003


Fermi level: -0.53353

No gap

Forces in eV/Ang:
  0 Cu    0.00175   -0.00679    0.02453
  1 Cu   -0.01107   -0.00692   -0.01012
  2 Cu    0.00910   -0.00948   -0.00932
  3 Cu    0.00070   -0.00864   -0.00575
  4 Cu    0.00255   -0.00334    0.00289
  5 Cu   -0.00478   -0.00062    0.01181
  6 Cu    0.00919   -0.00400    0.01827
  7 Cu   -0.00063    0.00328   -0.00169
  8 Cu    0.01524    0.01907   -0.00228
  9 Cu   -0.00427   -0.01208    0.00233
 10 Cu   -0.00041   -0.00446    0.01785
 11 Cu   -0.00757   -0.02357   -0.00948
 12 Cu    0.01190   -0.00147    0.02087
 13 Cu   -0.01172   -0.01476    0.00675
 14 Cu    0.00022   -0.01318   -0.00811
 15 Cu    0.00628   -0.00269    0.00081
 16 Cu    0.00778    0.00057   -0.01051
 17 Cu    0.00925   -0.01023    0.02390
 18 Cu   -0.01733    0.01889    0.01226
 19 Cu    0.00732   -0.00948   -0.00654
 20 Cu    0.00676    0.00768   -0.02240
 21 Cu   -0.00335   -0.01207   -0.01002
 22 Cu   -0.00387   -0.01560   -0.00346
 23 Cu   -0.00281    0.01692    0.00612
 24 Cu    0.00369   -0.00736    0.00411
 25 Cu   -0.00664   -0.00458    0.00816
 26 Cu   -0.01808   -0.00426   -0.01294
 27 Cu   -0.00794   -0.00919    0.01577
 28 Cu   -0.00971    0.00191    0.01040
 29 Cu   -0.00942   -0.00471   -0.00491
 30 Cu    0.00289    0.01183    0.02007
 31 Cu    0.00286   -0.00433   -0.01681
 32 Cu    0.00687    0.00958   -0.00329
 33 Cu    0.00933    0.02242   -0.00592
 34 Cu    0.01180    0.01447    0.00549
 35 Cu   -0.00550   -0.00065    0.00079
 36 Cu    0.00190    0.01216    0.00282
 37 Cu    0.00069    0.01340   -0.00420
 38 Cu    0.00337    0.00615    0.00352
 39 Cu    0.01823   -0.00087   -0.00334
 40 Cu    0.00985    0.03579    0.01210
 41 Cu    0.00120   -0.00850    0.00760
 42 Cu    0.01195    0.01829    0.01708
 43 Cu    0.00069   -0.01493    0.00845
 44 Cu   -0.00928    0.01573   -0.01597
 45 Cu   -0.00543    0.01175   -0.00552
 46 Cu    0.00258   -0.00086   -0.00346
 47 Cu    0.00382    0.01270    0.01063
 48 Cu   -0.00277    0.00701   -0.00559
 49 Cu    0.00171   -0.00473   -0.01092
 50 Cu    0.00311    0.01015   -0.00871
 51 Cu   -0.00667   -0.00664    0.01040
 52 Cu    0.00470   -0.00295   -0.01277
 53 Cu   -0.00598   -0.00238    0.00039
 54 Cl    0.00199   -0.02039   -0.00403
 55 Cl   -0.00387    0.01293    0.00430
 56 Cl   -0.00001    0.02483   -0.01103
 57 Cl   -0.00043    0.01422   -0.01103
 58 Cl    0.00062   -0.00663   -0.01042
 59 Cl    0.00957   -0.03008   -0.00436
 60 Cl   -0.02990   -0.00838    0.00242
 61 Cl    0.00147   -0.02300   -0.01251
 62 Cl   -0.00757    0.00055   -0.03251
 63 Cl   -0.00462   -0.00282   -0.01096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.918035    1.880186    9.998439    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.610489    0.513388   11.863535    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.236007    0.515247   11.817302    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904571    1.832309   13.695240    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.588668    0.531067   15.534887    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192506    0.523627   15.537478    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.927344    1.828828   17.417859    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576155    0.532336   19.309978    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.172164    0.531133   19.306312    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.579321    3.137774   11.842399    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593542    3.140767   15.525463    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.627841    3.191578   19.222877    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.204755    1.874445   10.041400    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806570    0.521244   11.830108    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121220    1.834522   13.690681    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815715    0.523093   15.545222    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.148372    1.824501   17.365288    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806294    0.535950   19.197136    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.535359    1.826288    9.924701    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.469355    4.459684    9.896994    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.213962    3.123690   11.828011    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799791    3.153203   11.840284    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.517050    1.832026   13.699129    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499524    4.451064   13.689712    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209553    3.142448   15.544899    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815085    3.145406   15.548085    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.494410    1.833119   17.406130    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.498372    4.469731   17.401240    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244150    3.141400   19.323403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.912764    3.192518   19.184292    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.806910    4.401155   10.050151    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.907506    7.057263   10.044674    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.559015    5.767564   11.873087    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.216797    5.758102   11.828266    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.895308    4.445777   13.685470    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890562    7.069262   13.688822    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.588062    5.758663   15.545052    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189426    5.762707   15.538178    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.911021    4.441202   17.397875    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900043    7.075543   17.411721    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.507682    5.714622   19.193953    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.171726    5.776737   19.318626    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.092093    4.400488   10.023588    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.127809    7.068366    9.935570    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.777662    5.768523   11.811467    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114685    4.453527   13.709146    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116136    7.061977   13.699539    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803117    5.761257   15.540597    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132606    4.454931   17.391167    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098330    7.079599   17.373077    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.794164    5.715337   19.228839    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.530594    7.066877    9.919901    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.513967    7.068377   13.700613    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.465239    7.082503   17.422741    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.145163    4.470235   21.211913    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.395648    3.116810    8.019404    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.577222    5.622800    8.295211    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.731251    1.972372   21.126348    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.593598    6.945680   21.119117    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.244969    0.634086    8.362609    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.824418    5.620246    8.133669    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.000154    1.989859   20.898777    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.314464    6.966036   20.919350    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.947776    0.651978    8.098799    ( 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 20:18:43 -4456.133899  -4.13
iter:   2 20:19:37 -4456.133295  -5.06  -3.44
iter:   3 20:20:33 -4456.130812c -5.79  -3.49
iter:   4 20:21:27 -4456.130259c -5.16  -3.67
iter:   5 20:22:22 -4456.130040c -6.34  -4.01c
iter:   6 20:23:16 -4456.130037c -6.21  -4.15c
iter:   7 20:24:12 -4456.130009c -6.86  -4.33c
iter:   8 20:25:07 -4456.130008c -7.23  -4.53c
iter:   9 20:26:01 -4456.130003c -8.07c -4.68c

Converged after 9 iterations.

Dipole moment: (-23.872895, -35.310219, -0.003742) |e|*Ang

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

Kinetic:       +497.971308
Potential:     -529.197872
External:        +0.000000
XC:            -4423.895260
Entropy (-ST):   -0.573193
Local:           -0.721582
--------------------------
Free energy:   -4456.416599
Extrapolated:  -4456.130003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.97590    1.97614
  0   331     -0.71950    1.72893
  0   332     -0.66320    1.56825
  0   333     -0.49871    0.82430

  1   330     -0.73794    1.76929
  1   331     -0.69343    1.66184
  1   332     -0.55920    1.12426
  1   333     -0.37090    0.32680


Fermi level: -0.53422

No gap

Forces in eV/Ang:
  0 Cu    0.00091   -0.01813   -0.00471
  1 Cu   -0.00483   -0.00307    0.00037
  2 Cu    0.00257   -0.00190   -0.00449
  3 Cu    0.00234    0.00127   -0.00461
  4 Cu    0.00590    0.00170   -0.00332
  5 Cu   -0.00680   -0.00001    0.00374
  6 Cu    0.00067   -0.00074    0.00983
  7 Cu    0.00019   -0.00015    0.00040
  8 Cu    0.01439    0.01068    0.00386
  9 Cu    0.00206   -0.00118    0.00910
 10 Cu    0.00149    0.00134    0.00418
 11 Cu   -0.01127   -0.00708   -0.00931
 12 Cu   -0.00341   -0.00771   -0.00345
 13 Cu   -0.00509   -0.00992    0.00388
 14 Cu    0.00012   -0.00082   -0.00015
 15 Cu    0.00344    0.00179    0.00233
 16 Cu    0.00005    0.00199   -0.00540
 17 Cu    0.00557   -0.00096    0.00000
 18 Cu   -0.00675    0.00416   -0.00114
 19 Cu    0.00497    0.00344   -0.00586
 20 Cu    0.00477    0.00866   -0.00544
 21 Cu   -0.00323   -0.00423   -0.00073
 22 Cu   -0.00515   -0.00279   -0.00072
 23 Cu    0.00160    0.00402    0.00281
 24 Cu   -0.00089    0.00035   -0.00132
 25 Cu   -0.00373    0.00120   -0.00120
 26 Cu   -0.00095   -0.00738   -0.00979
 27 Cu   -0.00603   -0.00620    0.00930
 28 Cu   -0.00717   -0.00771    0.00246
 29 Cu   -0.00509   -0.00422   -0.00221
 30 Cu    0.00826    0.01117    0.00001
 31 Cu   -0.00154    0.00179   -0.01939
 32 Cu    0.00622   -0.00172    0.00171
 33 Cu    0.00011    0.01116    0.00225
 34 Cu    0.00466    0.00199    0.00332
 35 Cu   -0.00152    0.00031    0.00220
 36 Cu    0.00161    0.00121    0.00129
 37 Cu    0.00426    0.00307   -0.00115
 38 Cu   -0.00039    0.00282    0.00351
 39 Cu    0.00704    0.00243   -0.00537
 40 Cu   -0.00046    0.00366   -0.00545
 41 Cu    0.00417    0.00095    0.00374
 42 Cu    0.01060    0.01512    0.00201
 43 Cu    0.00597   -0.00810   -0.00518
 44 Cu   -0.00038    0.00118   -0.00725
 45 Cu   -0.00361    0.00152   -0.00377
 46 Cu   -0.00291   -0.00231    0.00211
 47 Cu   -0.00152    0.00202    0.00786
 48 Cu    0.00071    0.00411    0.00526
 49 Cu    0.00427   -0.00153   -0.00506
 50 Cu    0.00456    0.01081   -0.00625
 51 Cu   -0.00585    0.00046   -0.00702
 52 Cu    0.00566    0.00236   -0.00553
 53 Cu    0.00098   -0.00257    0.00470
 54 Cl    0.00031   -0.00788    0.00857
 55 Cl   -0.00168   -0.00317    0.00916
 56 Cl    0.00844   -0.00936    0.00497
 57 Cl   -0.00433    0.01111   -0.00418
 58 Cl   -0.00487   -0.00456   -0.01366
 59 Cl   -0.01315    0.01365    0.02403
 60 Cl   -0.03154   -0.01587    0.01386
 61 Cl   -0.01377   -0.00439   -0.00032
 62 Cl    0.02592   -0.01158    0.01345
 63 Cl   -0.00545    0.00846    0.02693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.917065    1.881793   10.002168    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.608811    0.512858   11.861324    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.235858    0.514834   11.815478    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904802    1.830991   13.694326    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.590256    0.529477   15.535107    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192383    0.523931   15.538617    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.928836    1.827585   17.420846    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.579577    0.533294   19.311270    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.178600    0.532690   19.307144    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.578712    3.135981   11.845355    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.594460    3.139842   15.526754    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.623127    3.190947   19.216538    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.204292    1.873659   10.041509    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.804174    0.520473   11.830279    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121584    1.832350   13.690844    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.817882    0.522381   15.546688    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.150090    1.824083   17.363145    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810194    0.535767   19.194749    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.531295    1.829220    9.925051    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.473891    4.458550    9.891980    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.216772    3.126018   11.826779    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798711    3.151809   11.840091    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.516695    1.830167   13.699375    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500824    4.453077   13.691268    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209672    3.141452   15.543621    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814371    3.144251   15.548337    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.491903    1.832982   17.404270    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494987    4.468815   17.402133    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.238796    3.142789   19.327951    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.908722    3.190486   19.180219    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.810508    4.405782   10.055391    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.906609    7.056189   10.044188    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.560518    5.768663   11.874615    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.220443    5.760893   11.827624    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.897567    4.447238   13.685707    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890875    7.069659   13.687148    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.589772    5.760743   15.544170    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190556    5.764426   15.535927    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.912332    4.442436   17.397546    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.905335    7.074729   17.411913    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.507578    5.717846   19.190274    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.173205    5.774141   19.326264    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.097377    4.402466   10.030862    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.127929    7.067174    9.936766    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.777498    5.771337   11.809192    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114563    4.454848   13.708907    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116856    7.063166   13.698794    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804033    5.763476   15.540973    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131817    4.456322   17.387941    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.099622    7.079617   17.370993    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.794842    5.715114   19.225406    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.528001    7.067960    9.918167    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.515370    7.068504   13.698467    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.465874    7.081950   17.424574    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.145758    4.464702   21.221331    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.389018    3.114480    8.017267    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.582495    5.625370    8.296615    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.729254    1.981242   21.124428    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.589444    6.940532   21.116428    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.234885    0.629248    8.368602    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.813478    5.612629    8.138915    ( 0.0000,  0.0000,  0.0000)
  61 Cl     4.989087    1.981597   20.892436    ( 0.0000,  0.0000,  0.0000)
  62 Cl     1.329025    6.965399   20.913387    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.943909    0.659803    8.102577    ( 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 20:27:29 -4456.163364  -3.51
iter:   2 20:28:23 -4456.170110  -4.06  -3.03
iter:   3 20:29:18 -4456.135073c -4.71  -3.00
iter:   4 20:30:13 -4456.132922c -4.74  -3.42
iter:   5 20:31:07 -4456.132709c -5.76  -3.77
iter:   6 20:32:02 -4456.132425c -5.56  -3.86
iter:   7 20:32:57 -4456.132376c -6.51  -4.00c
iter:   8 20:33:51 -4456.132371c -6.12  -4.15c
iter:   9 20:34:45 -4456.132343c -7.38  -4.44c
iter:  10 20:35:39 -4456.132305c -6.55  -4.49c
iter:  11 20:36:35 -4456.132303c -7.63c -4.64c

Converged after 11 iterations.

Dipole moment: (-23.222454, -35.331859, -0.003848) |e|*Ang

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

Kinetic:       +498.653719
Potential:     -529.740195
External:        +0.000000
XC:            -4424.044641
Entropy (-ST):   -0.572625
Local:           -0.714874
--------------------------
Free energy:   -4456.418616
Extrapolated:  -4456.132303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.97252    1.97616
  0   331     -0.71722    1.73163
  0   332     -0.66092    1.57216
  0   333     -0.49518    0.82389

  1   330     -0.73413    1.76855
  1   331     -0.69023    1.66252
  1   332     -0.55627    1.12682
  1   333     -0.36546    0.32137


Fermi level: -0.53077

No gap

Forces in eV/Ang:
  0 Cu   -0.00610    0.00109    0.00898
  1 Cu   -0.00221   -0.00044    0.00784
  2 Cu   -0.00378    0.00575    0.00081
  3 Cu    0.00288    0.00669   -0.00624
  4 Cu    0.00810    0.00705   -0.00875
  5 Cu   -0.00622   -0.00361   -0.00489
  6 Cu   -0.00270    0.00318   -0.00263
  7 Cu    0.00492    0.00107    0.00384
  8 Cu    0.00457   -0.00199    0.00491
  9 Cu    0.01028    0.00750    0.00470
 10 Cu    0.00202    0.00724   -0.00902
 11 Cu   -0.01221    0.00623   -0.00507
 12 Cu   -0.00904    0.00019   -0.00074
 13 Cu    0.00382   -0.00232   -0.00199
 14 Cu   -0.00267    0.00817    0.00203
 15 Cu   -0.00117    0.00344   -0.00582
 16 Cu   -0.00681   -0.00093   -0.00258
 17 Cu    0.00969   -0.00303   -0.01368
 18 Cu    0.00172   -0.00617    0.00312
 19 Cu    0.00751    0.01428    0.00790
 20 Cu   -0.00116    0.00632    0.00803
 21 Cu    0.00095    0.00201    0.00493
 22 Cu   -0.00333    0.00548   -0.00267
 23 Cu    0.00506   -0.00539   -0.00790
 24 Cu   -0.00543    0.00562   -0.00110
 25 Cu   -0.00041    0.00862   -0.00684
 26 Cu    0.01041   -0.00631   -0.00280
 27 Cu   -0.00206   -0.00053    0.00295
 28 Cu   -0.00871   -0.00053   -0.00450
 29 Cu   -0.00633   -0.00298    0.00277
 30 Cu    0.00716   -0.00327   -0.00587
 31 Cu   -0.00071    0.00494   -0.00176
 32 Cu    0.00624   -0.00429    0.00549
 33 Cu   -0.00421    0.00075    0.00259
 34 Cu   -0.00126   -0.00716   -0.00049
 35 Cu    0.00221    0.00268    0.00620
 36 Cu    0.00086   -0.00884   -0.00182
 37 Cu    0.00666   -0.00310    0.00734
 38 Cu   -0.00200    0.00080    0.00186
 39 Cu   -0.00062    0.00209   -0.00374
 40 Cu    0.00072   -0.00608   -0.00343
 41 Cu    0.00383   -0.00230    0.00375
 42 Cu    0.01168   -0.00465    0.00335
 43 Cu    0.00074   -0.00185   -0.00897
 44 Cu    0.00233   -0.01237    0.00099
 45 Cu   -0.00170   -0.00598    0.00128
 46 Cu   -0.00538   -0.00515    0.00748
 47 Cu   -0.00561   -0.00682    0.00394
 48 Cu   -0.00220   -0.00017    0.00945
 49 Cu    0.00707    0.00383   -0.00033
 50 Cu    0.00840    0.00411   -0.00882
 51 Cu    0.00192   -0.00132   -0.00526
 52 Cu    0.00431    0.00940   -0.00029
 53 Cu    0.00610   -0.00245    0.00479
 54 Cl    0.00325   -0.00040    0.00718
 55 Cl    0.00632   -0.01399   -0.01762
 56 Cl   -0.00178   -0.00726   -0.01054
 57 Cl   -0.01225   -0.00542   -0.00491
 58 Cl    0.00555    0.01042   -0.00788
 59 Cl   -0.01269    0.01978   -0.00365
 60 Cl   -0.01973    0.00526   -0.00131
 61 Cl    0.01281   -0.00500    0.00663
 62 Cl    0.00292    0.00316    0.01926
 63 Cl   -0.01113   -0.01254   -0.01112

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   112.212   112.210   0.5% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    527.963   527.963   2.5% ||
Hamiltonian:                               204.309     0.434   0.0% |
 Atomic:                                     9.907     2.837   0.0% |
  XC Correction:                             7.070     7.070   0.0% |
 Calculate atomic Hamiltonians:             45.831    45.831   0.2% |
 Communicate:                                0.625     0.625   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.150     0.150   0.0% |
 XC 3D grid:                               147.360    22.220   0.1% |
  VdW-DF integral:                         125.140     4.492   0.0% |
   Convolution:                              8.994     8.994   0.0% |
   FFT:                                      4.463     4.463   0.0% |
   gather:                                  42.129    42.129   0.2% |
   hmm1:                                     2.503     2.503   0.0% |
   hmm2:                                     6.075     6.075   0.0% |
   iFFT:                                     4.724     4.724   0.0% |
   potential:                               46.322     0.485   0.0% |
    collect:                                 6.923     6.923   0.0% |
    p1:                                     22.096    22.096   0.1% |
    p2:                                      9.330     9.330   0.0% |
    sum:                                     7.488     7.488   0.0% |
   splines:                                  5.438     5.438   0.0% |
LCAO initialization:                       231.014     0.599   0.0% |
 LCAO eigensolver:                          15.173     0.001   0.0% |
  Blacs Orbital Layouts:                     0.661     0.001   0.0% |
   General diagonalize:                      0.648     0.648   0.0% |
   Redistribute coefs:                       0.009     0.009   0.0% |
   Send coefs to domains:                    0.003     0.003   0.0% |
  Calculate projections:                     0.005     0.005   0.0% |
  Distribute overlap matrix:                14.215     0.001   0.0% |
   Scalapack redistribute:                   0.013     0.013   0.0% |
   blocked summation:                       14.201    14.201   0.1% |
  Potential matrix:                          0.160     0.160   0.0% |
  SparseAtomicCorrection:                    0.015     0.015   0.0% |
  Sum over cells:                            0.116     0.116   0.0% |
 LCAO to grid:                             212.581   212.581   1.0% |
 Set positions (LCAO WFS):                   2.661     0.011   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.418     0.418   0.0% |
  Scalapack redistribute:                    0.029     0.029   0.0% |
  blocked summation:                         2.038     2.038   0.0% |
  mktci:                                     0.162     0.162   0.0% |
PWDescriptor:                                0.768     0.768   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                               19918.741   710.352   3.4% ||
 Davidson:                               14706.212  3755.900  17.8% |------|
  Apply H:                                1508.239  1479.843   7.0% |--|
   HMM T:                                   28.396    28.396   0.1% |
  Subspace diag:                          2518.848     0.077   0.0% |
   calc_h_matrix:                         1874.440   374.258   1.8% ||
    Apply H:                              1500.182  1470.607   7.0% |--|
     HMM T:                                 29.576    29.576   0.1% |
   diagonalize:                             60.693    60.693   0.3% |
   rotate_psi:                             583.637   583.637   2.8% ||
  calc. matrices:                         5379.579  2393.720  11.3% |----|
   Apply H:                               2985.859  2928.568  13.8% |-----|
    HMM T:                                  57.291    57.291   0.3% |
  diagonalize:                             435.042   435.042   2.1% ||
  rotate_psi:                             1108.604  1108.604   5.2% |-|
 Density:                                 1647.387     0.018   0.0% |
  Atomic density matrices:                   5.590     5.590   0.0% |
  Mix:                                     817.160   817.160   3.9% |-|
  Multipole moments:                         0.406     0.406   0.0% |
  Pseudo density:                          824.214   824.197   3.9% |-|
   Symmetrize density:                       0.017     0.017   0.0% |
 Hamiltonian:                             2760.271     6.639   0.0% |
  Atomic:                                  133.080    33.080   0.2% |
   XC Correction:                          100.000   100.000   0.5% |
  Calculate atomic Hamiltonians:           678.342   678.342   3.2% ||
  Communicate:                              17.341    17.341   0.1% |
  Poisson:                                   2.093     2.093   0.0% |
  XC 3D grid:                             1922.776   288.482   1.4% ||
   VdW-DF integral:                       1634.295    64.158   0.3% |
    Convolution:                           128.272   128.272   0.6% |
    FFT:                                    63.561    63.561   0.3% |
    gather:                                523.085   523.085   2.5% ||
    hmm1:                                   36.460    36.460   0.2% |
    hmm2:                                   90.619    90.619   0.4% |
    iFFT:                                   66.534    66.534   0.3% |
    potential:                             661.602     7.144   0.0% |
     collect:                               97.469    97.469   0.5% |
     p1:                                   314.751   314.751   1.5% ||
     p2:                                   133.447   133.447   0.6% |
     sum:                                  108.792   108.792   0.5% |
    splines:                                 0.004     0.004   0.0% |
 Orthonormalize:                            94.518     0.010   0.0% |
  calc_s_matrix:                            11.682    11.682   0.1% |
  inverse-cholesky:                          2.620     2.620   0.0% |
  projections:                              60.304    60.304   0.3% |
  rotate_psi_s:                             19.903    19.903   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     163.046   163.046   0.8% |
-------------------------------------------------------------------
Total:                                             21158.080 100.0%

Memory usage: 1.37 GiB
Date: Mon Oct 17 20:36:57 2022
