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

User:   thorkong@node253.cluster
Date:   Mon Oct 17 14:40:49 2022
Arch:   x86_64
Pid:    210888
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: -2531597.994586

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: 254.85 MiB
  Calculator: 866.99 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: 807.11 MiB
      Arrays psit_nG: 379.86 MiB
      Eigensolver: 408.38 MiB
      Projections: 1.62 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: 62
Number of atomic orbitals: 914
Number of bands in calculation: 394
Number of valence electrons: 650
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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 14:46:43 -4541.554573
iter:   2 14:47:54 -4425.684756  -0.01  -0.91
iter:   3 14:48:48 -4393.880147  -1.02  -1.22
iter:   4 14:49:45 -4391.090600  -1.67  -1.34
iter:   5 14:50:57 -4385.052072  -1.77  -1.41
iter:   6 14:52:06 -4381.511320  -1.74  -1.52
iter:   7 14:53:10 -4380.713667  -2.73  -1.67
iter:   8 14:54:02 -4380.746652  -2.64  -1.72
iter:   9 14:54:54 -4379.908180  -2.39  -1.87
iter:  10 14:55:47 -4379.857331  -2.68  -2.19
iter:  11 14:56:41 -4379.497787  -3.35  -2.36
iter:  12 14:57:33 -4379.472742  -3.95  -2.53
iter:  13 14:58:47 -4379.443683c -3.17  -2.58
iter:  14 14:59:59 -4379.435792c -4.02  -2.78
iter:  15 15:01:07 -4379.425223c -4.68  -2.94
iter:  16 15:02:21 -4379.419022c -4.10  -3.03
iter:  17 15:03:15 -4379.423178c -4.60  -3.25
iter:  18 15:04:16 -4379.418324c -5.11  -3.42
iter:  19 15:05:10 -4379.417843c -5.36  -3.52
iter:  20 15:06:02 -4379.417990c -5.59  -3.58
iter:  21 15:06:55 -4379.418796c -5.51  -3.63
iter:  22 15:08:05 -4379.417645c -5.83  -3.72
iter:  23 15:09:07 -4379.417604c -6.76  -3.98
iter:  24 15:09:58 -4379.417544c -6.75  -4.01c
iter:  25 15:10:51 -4379.417392c -6.83  -4.13c
iter:  26 15:11:51 -4379.417371c -6.98  -4.22c
iter:  27 15:12:48 -4379.417585c -6.65  -4.30c
iter:  28 15:13:50 -4379.417401c -7.47c -4.43c

Converged after 28 iterations.

Dipole moment: (-2.945031, -36.769009, 0.051283) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +495.758038
Potential:     -524.763166
External:        +0.000000
XC:            -4349.373134
Entropy (-ST):   -0.616493
Local:           -0.730893
--------------------------
Free energy:   -4379.725648
Extrapolated:  -4379.417401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.83896    1.89008
  0   324     -0.77922    1.80883
  0   325     -0.66525    1.50336
  0   326     -0.52855    0.87099

  1   323     -0.84713    1.89827
  1   324     -0.76539    1.78354
  1   325     -0.66221    1.49190
  1   326     -0.44565    0.50381


Fermi level: -0.55449

No gap

Forces in eV/Ang:
  0 Cu    0.14507    0.06218    0.01372
  1 Cu    0.01775   -0.03274    0.10658
  2 Cu    0.03243   -0.03996   -0.07168
  3 Cu    0.01259   -0.03548    0.06833
  4 Cu    0.00199    0.01309   -0.01705
  5 Cu    0.00204   -0.00870    0.00352
  6 Cu    0.11713   -0.06100   -0.17678
  7 Cu    0.05412   -0.60407   -0.25760
  8 Cu   -0.02949    0.55253   -0.24360
  9 Cu   -0.05627    0.03503   -0.03812
 10 Cu    0.00488    0.00653   -0.01704
 11 Cu    0.22714    0.68122   -0.26942
 12 Cu   -0.04130   -0.01066   -0.52365
 13 Cu   -0.05252   -0.08592    0.10119
 14 Cu    0.00177    0.00493    0.02387
 15 Cu   -0.00219    0.00167   -0.03378
 16 Cu    0.00005    0.00985   -0.37929
 17 Cu   -0.02473   -0.59433   -0.29722
 18 Cu   -0.11312    0.19361   -0.17459
 19 Cu   -0.01945   -0.20794   -0.14340
 20 Cu   -0.04860    0.02713   -0.02739
 21 Cu    0.09567    0.02126   -0.04140
 22 Cu   -0.01400    0.01607    0.04114
 23 Cu   -0.01420   -0.00272   -0.00208
 24 Cu    0.01410    0.04031   -0.00130
 25 Cu   -0.01872   -0.02545   -0.02468
 26 Cu   -0.11166   -0.05178   -0.19699
 27 Cu    0.12682    0.00907    0.05364
 28 Cu    0.01370    0.21965    0.10417
 29 Cu   -0.24512    0.63892   -0.23070
 30 Cu    0.24698   -0.57401    0.06767
 31 Cu    0.19203    0.41046    0.79387
 32 Cu    0.04916    0.04486    0.36691
 33 Cu   -0.00461    0.02259    0.15053
 34 Cu    0.00602   -0.01459   -0.04561
 35 Cu    0.02701    0.00547    0.02704
 36 Cu    0.01499   -0.00706   -0.10043
 37 Cu   -0.02442   -0.03266   -0.04746
 38 Cu   -0.07379   -0.03687    0.02998
 39 Cu    0.00607    0.09494    0.09388
 40 Cu    0.20404   -0.07517   -0.07663
 41 Cu   -0.19839   -0.19725    0.11176
 42 Cu   -0.21114   -0.72891    0.26205
 43 Cu   -0.34810    0.62728    0.23457
 44 Cu   -0.05528    0.00206    0.19346
 45 Cu    0.00120    0.02490    0.04929
 46 Cu   -0.02316   -0.00619    0.00057
 47 Cu    0.01389    0.01496    0.01603
 48 Cu   -0.05611   -0.06340    0.06782
 49 Cu    0.12108    0.03429   -0.18341
 50 Cu    0.00793   -0.65144   -0.22851
 51 Cu    0.11959    0.07722    0.01686
 52 Cu   -0.00452    0.00787    0.04592
 53 Cu   -0.12875    0.06621   -0.20938
 54 Cl   -0.04864    0.17577   -0.35581
 55 Cl   -0.12705   -0.16232    0.37883
 56 Cl    2.76694   -3.74933   -0.66078
 57 Cl    2.80819   -0.02387    0.83461
 58 Cl    0.07859   -0.11965    0.99102
 59 Cl    0.16096    3.91733   -0.16221
 60 Cl   -2.77159    0.13770   -0.82574
 61 Cl   -2.82433    0.01295    0.78149

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                     
                                     
                                     
                                     
                         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            
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.858039    1.844728   10.045350    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572802    0.516946   11.859268    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209747    0.547756   11.823713    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885579    1.835100   13.702509    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579405    0.527382   15.560222    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185524    0.522138   15.556117    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906045    1.851983   17.417100    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.578206    0.536229   19.195813    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187057    0.512113   19.200129    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572183    3.146122   11.844856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576124    3.144062   15.551602    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.556001    3.174840   19.194688    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.145314    1.821224   10.021368    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791768    0.537126   11.824705    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114155    1.832127   13.695788    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808889    0.523989   15.555279    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113102    1.827480   17.380854    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806829    0.501534   19.205196    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.489257    1.771458    9.924670    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.495319    4.516427    9.924977    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.205604    3.149098   11.829674    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795497    3.140224   11.829652    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500509    1.833780   13.707170    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499682    4.451226   13.700286    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191618    3.144886   15.550114    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805919    3.141679   15.551176    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.479075    1.846580   17.422386    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488965    4.447101   17.422497    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195695    3.079536   19.325184    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.830382    3.154176   19.200082    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.861131    4.443026   10.044438    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.891616    7.084896   10.066229    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580257    5.769524   11.869274    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207134    5.746975   11.827075    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884654    4.451092   13.696572    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883288    7.070867   13.695342    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577775    5.762155   15.551669    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189162    5.759945   15.543021    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.896814    4.453716   17.420693    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897645    7.057743   17.434102    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.553087    5.769558   19.203937    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188922    5.823838   19.322715    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.136018    4.417888   10.056257    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100468    7.059664   10.053992    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.787935    5.740458   11.834794    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115460    4.451696   13.700415    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111009    7.067489   13.689850    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806784    5.758488   15.551739    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.114305    4.447083   17.407142    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.124256    7.077560   17.388155    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839987    5.724913   19.196479    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.507922    7.109405   10.041435    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505662    7.072548   13.696851    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.477514    7.048161   17.415001    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.109067    4.461068   21.187773    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.574911    3.136826    8.064261    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.984628    5.608107    8.208947    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.680463    1.852881   21.041916    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.843564    7.034726   21.050152    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.100126    0.534427    8.050219    ( 0.0000,  0.0000,  0.0000)
  60 Cl     7.012346    5.746787    8.209483    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.704318    1.827458   21.047066    ( 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 15:15:28 -4383.255049  -1.70
iter:   2 15:16:43 -4383.496101  -2.30  -2.16
iter:   3 15:17:54 -4381.821159  -2.86  -2.13
iter:   4 15:19:14 -4381.608707  -3.14  -2.49
iter:   5 15:20:08 -4381.580373c -3.48  -2.71
iter:   6 15:21:01 -4381.567405c -3.83  -2.88
iter:   7 15:21:56 -4381.556293c -3.71  -2.98
iter:   8 15:22:58 -4381.553491c -4.95  -3.22
iter:   9 15:23:50 -4381.554244c -4.50  -3.27
iter:  10 15:24:53 -4381.548011c -4.67  -3.23
iter:  11 15:26:00 -4381.547641c -5.50  -3.50
iter:  12 15:27:05 -4381.546491c -4.76  -3.54
iter:  13 15:27:57 -4381.545653c -5.66  -3.82
iter:  14 15:28:54 -4381.545561c -5.61  -3.94
iter:  15 15:29:50 -4381.545487c -6.60  -4.10c
iter:  16 15:30:41 -4381.545380c -6.09  -4.22c
iter:  17 15:31:33 -4381.545366c -7.03  -4.41c
iter:  18 15:32:24 -4381.545354c -7.19  -4.49c
iter:  19 15:33:15 -4381.545363c -7.82c -4.64c

Converged after 19 iterations.

Dipole moment: (-26.064973, -32.586769, 0.069194) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +476.355780
Potential:     -510.129031
External:        +0.000000
XC:            -4346.778765
Entropy (-ST):   -0.590739
Local:           -0.697977
--------------------------
Free energy:   -4381.840733
Extrapolated:  -4381.545363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.95648    1.91124
  0   324     -0.86467    1.79161
  0   325     -0.74733    1.45346
  0   326     -0.62475    0.87677

  1   323     -0.96026    1.91440
  1   324     -0.85896    1.78072
  1   325     -0.75499    1.48336
  1   326     -0.52722    0.45481


Fermi level: -0.64952

No gap

Forces in eV/Ang:
  0 Cu    0.11276   -0.01828    0.02092
  1 Cu    0.04269    0.03034    0.10563
  2 Cu    0.00432    0.00760   -0.00810
  3 Cu    0.01528   -0.02353    0.05836
  4 Cu   -0.00351    0.00286   -0.03377
  5 Cu    0.00420   -0.01174   -0.01590
  6 Cu    0.06210   -0.02831   -0.14114
  7 Cu   -0.02901   -0.20280    0.08161
  8 Cu   -0.01614    0.15905    0.07577
  9 Cu   -0.04293   -0.01397   -0.00351
 10 Cu    0.00943    0.01714   -0.02851
 11 Cu    0.09066    0.22869    0.08593
 12 Cu   -0.02401    0.02283   -0.42287
 13 Cu   -0.04912   -0.00914    0.10524
 14 Cu   -0.00156    0.00800    0.01496
 15 Cu    0.00062   -0.00614   -0.04803
 16 Cu    0.00237    0.02054   -0.20289
 17 Cu    0.04983   -0.20143    0.04242
 18 Cu   -0.10025    0.14518   -0.11057
 19 Cu   -0.01695   -0.11513   -0.07954
 20 Cu   -0.01743    0.00037    0.01578
 21 Cu    0.05536   -0.02882   -0.00558
 22 Cu   -0.01513    0.01541    0.02382
 23 Cu   -0.00949   -0.01420    0.00130
 24 Cu    0.00873    0.04620   -0.00285
 25 Cu   -0.01858   -0.00670   -0.03129
 26 Cu   -0.05837   -0.01878   -0.15570
 27 Cu    0.03993    0.01712   -0.01799
 28 Cu    0.01435    0.17303    0.04508
 29 Cu   -0.10899    0.17969    0.09386
 30 Cu    0.09047   -0.47135    0.26664
 31 Cu    0.05655    0.00577   -0.33792
 32 Cu    0.01120    0.00770    0.19110
 33 Cu    0.02567    0.00595    0.12214
 34 Cu    0.00981   -0.02849   -0.02475
 35 Cu    0.02575    0.01503    0.03574
 36 Cu    0.02017   -0.01054   -0.07374
 37 Cu   -0.02335   -0.03168   -0.02765
 38 Cu   -0.01960   -0.00671   -0.03460
 39 Cu    0.01113    0.03965    0.02155
 40 Cu    0.13390   -0.04482   -0.04604
 41 Cu   -0.13843   -0.13610    0.04927
 42 Cu   -0.10550   -0.24121   -0.07538
 43 Cu   -0.14943    0.21931   -0.09738
 44 Cu   -0.04621   -0.00679    0.13729
 45 Cu   -0.00656    0.00948    0.06077
 46 Cu   -0.02996    0.00696    0.02058
 47 Cu    0.00693    0.00369    0.01188
 48 Cu   -0.01736   -0.03568   -0.02790
 49 Cu    0.05114   -0.00792   -0.13369
 50 Cu    0.00740   -0.18272    0.10686
 51 Cu    0.06093    0.04652   -0.00883
 52 Cu    0.00355    0.01113    0.05116
 53 Cu   -0.05876    0.01824   -0.14735
 54 Cl   -0.05107    0.20756   -0.22769
 55 Cl   -0.11625   -0.21153    0.25156
 56 Cl    1.50471   -1.35703   -0.32826
 57 Cl    1.42453   -0.03203    0.16608
 58 Cl    0.07630   -0.16302    0.29252
 59 Cl    0.15181    1.75680    0.37340
 60 Cl   -1.47328    0.20398   -0.17489
 61 Cl   -1.44292    0.03732    0.13649

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                     
                                     
                                     
                                     
                         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 Cl  Cu    CuCl         
                   Cl                
                                     
                       Cl            
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.872840    1.839141   10.048587    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.579789    0.523598   11.874224    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209315    0.550605   11.824929    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887848    1.832205   13.710421    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578703    0.527408   15.554807    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186200    0.520359   15.553139    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.912812    1.849182   17.398395    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.570995    0.522378   19.220016    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185262    0.520044   19.222764    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.566587    3.142315   11.845646    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577632    3.146889   15.547128    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.563790    3.190457   19.220105    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.142550    1.825711    9.965106    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.784924    0.538686   11.839791    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113810    1.833376   13.697579    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809082    0.522828   15.547931    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113525    1.830793   17.358623    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.816675    0.487566   19.223853    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.475509    1.790260    9.911360    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.493008    4.503541    9.916064    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.204290    3.148155   11.833519    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.801855    3.134271   11.830192    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498320    1.835942   13.709907    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498512    4.448783   13.700595    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192658    3.151661   15.549652    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803288    3.141426   15.546491    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.472774    1.845142   17.401826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.491399    4.449831   17.417279    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.197755    3.102358   19.329383    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.819980    3.162590   19.225479    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.868147    4.379953   10.089681    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.894601    7.070658    9.976162    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580434    5.769234   11.889853    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.211904    5.747201   11.843352    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886186    4.446532   13.693835    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886895    7.073355   13.700738    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580830    5.760530   15.542197    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185888    5.755486   15.539834    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.896049    4.453886   17.413379    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.899413    7.061312   17.434469    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569480    5.764326   19.198541    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.171507    5.806799   19.327383    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.124977    4.401802   10.033003    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.086654    7.075608   10.027821    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.781714    5.739166   11.852188    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114240    4.452469   13.709465    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106504    7.068965   13.693515    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807510    5.758591   15.553270    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.113283    4.443050   17.399620    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.128911    7.074866   17.371033    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.841017    5.716422   19.224122    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.514387    7.114866   10.039225    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506467    7.074249   13.704307    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.471779    7.048965   17.396399    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.101729    4.491708   21.160226    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.558815    3.104975    8.095227    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.151208    5.504533    8.174734    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.831144    1.848031   21.040610    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.854306    7.009977   21.065675    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.121329    0.703358    8.123140    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.851569    5.778202    8.208879    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.550943    1.833661   21.042438    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:34:56 -4385.511859  -1.53
iter:   2 15:35:48 -4386.518556  -2.06  -2.00
iter:   3 15:36:39 -4383.693306  -2.34  -1.98
iter:   4 15:37:31 -4382.663135  -3.07  -2.19
iter:   5 15:38:22 -4382.574282  -2.89  -2.49
iter:   6 15:39:13 -4382.538598c -3.52  -2.75
iter:   7 15:40:05 -4382.528862c -4.59  -2.86
iter:   8 15:40:56 -4382.528418c -3.50  -2.91
iter:   9 15:41:48 -4382.517306c -4.36  -3.21
iter:  10 15:42:39 -4382.508444c -4.33  -3.27
iter:  11 15:43:31 -4382.508707c -5.23  -3.36
iter:  12 15:44:22 -4382.508627c -4.86  -3.40
iter:  13 15:45:13 -4382.506273c -5.04  -3.65
iter:  14 15:46:04 -4382.506228c -5.81  -3.82
iter:  15 15:46:54 -4382.506119c -5.42  -3.87
iter:  16 15:47:45 -4382.506105c -6.48  -4.13c
iter:  17 15:48:36 -4382.506077c -6.58  -4.22c
iter:  18 15:49:28 -4382.506105c -6.24  -4.31c
iter:  19 15:50:21 -4382.506134c -7.06  -4.47c
iter:  20 15:51:13 -4382.506107c -7.59c -4.54c

Converged after 20 iterations.

Dipole moment: (-39.122708, -29.159169, 0.034685) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +474.507447
Potential:     -509.335120
External:        +0.000000
XC:            -4346.694528
Entropy (-ST):   -0.588090
Local:           -0.689860
--------------------------
Free energy:   -4382.800152
Extrapolated:  -4382.506107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.89793    1.91380
  0   324     -0.79651    1.77909
  0   325     -0.67944    1.42821
  0   326     -0.56685    0.89512

  1   323     -0.89214    1.90891
  1   324     -0.79669    1.77944
  1   325     -0.69433    1.48701
  1   326     -0.46803    0.46340


Fermi level: -0.58790

No gap

Forces in eV/Ang:
  0 Cu    0.03109   -0.11052    0.04426
  1 Cu   -0.07703   -0.05309   -0.08619
  2 Cu    0.02822   -0.01472    0.00008
  3 Cu    0.01030    0.00583    0.03130
  4 Cu   -0.01094   -0.00082   -0.02831
  5 Cu    0.00720   -0.00332   -0.02329
  6 Cu   -0.01101   -0.02485    0.02652
  7 Cu   -0.04212   -0.14931   -0.07364
  8 Cu   -0.00370    0.09283   -0.03153
  9 Cu   -0.12233   -0.05789    0.01394
 10 Cu    0.00574    0.00642   -0.03209
 11 Cu   -0.02265    0.12682   -0.05469
 12 Cu    0.03679    0.53098    0.69896
 13 Cu    0.05383   -0.08096   -0.12540
 14 Cu   -0.00319    0.01012    0.00223
 15 Cu    0.00469   -0.00580   -0.03836
 16 Cu    0.00532    0.01484    0.03255
 17 Cu    0.04737   -0.13013   -0.06883
 18 Cu   -0.08975   -0.10435    0.21962
 19 Cu   -0.03705    0.05152    0.09769
 20 Cu    0.06886   -0.05736    0.10739
 21 Cu    0.04770   -0.01626   -0.03024
 22 Cu   -0.00918    0.00905    0.01278
 23 Cu    0.00549   -0.01412    0.00884
 24 Cu    0.00194    0.02136   -0.01937
 25 Cu   -0.00868    0.00306   -0.02877
 26 Cu    0.00805   -0.02711    0.01168
 27 Cu    0.05506    0.01528    0.02779
 28 Cu    0.01073    0.01140   -0.13429
 29 Cu    0.02083    0.12628   -0.09717
 30 Cu   -0.03608    0.07246   -0.13056
 31 Cu    0.02296   -0.17511    0.00745
 32 Cu    0.00575    0.06392   -0.07971
 33 Cu   -0.04355    0.08302   -0.03790
 34 Cu   -0.00024   -0.02228   -0.01580
 35 Cu    0.00796    0.00641    0.00962
 36 Cu    0.01578   -0.00092   -0.03634
 37 Cu   -0.01026   -0.00422   -0.02497
 38 Cu   -0.02503   -0.03029   -0.03279
 39 Cu    0.01243    0.05799    0.02447
 40 Cu    0.01448   -0.01341   -0.06846
 41 Cu   -0.05358    0.09688   -0.19716
 42 Cu    0.00567   -0.05593    0.00117
 43 Cu   -0.00689    0.20192    0.15032
 44 Cu    0.02318   -0.01167    0.00838
 45 Cu   -0.00991   -0.00308    0.02881
 46 Cu   -0.01546    0.00702    0.01249
 47 Cu   -0.00276   -0.01363   -0.00874
 48 Cu   -0.02572   -0.03980    0.09522
 49 Cu   -0.00403    0.00628    0.02773
 50 Cu    0.03269   -0.15121   -0.08667
 51 Cu    0.00869   -0.01165    0.06005
 52 Cu    0.00549   -0.00336    0.03422
 53 Cu    0.00510    0.02066    0.03238
 54 Cl   -0.05699    0.18268    0.14115
 55 Cl   -0.06393   -0.18232   -0.18086
 56 Cl    0.50945   -0.49833    0.00554
 57 Cl    0.48793   -0.04421    0.20440
 58 Cl    0.08311   -0.14058    0.30452
 59 Cl    0.16482    0.33743   -0.66711
 60 Cl   -0.54647    0.09678   -0.22774
 61 Cl   -0.50643    0.02229    0.19139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881302    1.822096   10.055387    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572764    0.520046   11.868355    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.212330    0.550397   11.826277    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889957    1.832139   13.716909    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577001    0.527164   15.549152    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187371    0.519294   15.548903    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.912902    1.845568   17.395955    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.562019    0.504655   19.223815    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.184382    0.528735   19.231073    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.549412    3.132990   11.848181    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578934    3.148811   15.541389    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.561564    3.205184   19.226948    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.146524    1.894906   10.036023    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.789474    0.530087   11.829077    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113242    1.835124   13.698336    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809782    0.521588   15.540388    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114376    1.833946   17.357805    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.827082    0.472108   19.226394    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.459696    1.782699    9.935590    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.487575    4.507061    9.926347    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.213015    3.140188   11.849036    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.809451    3.129473   11.827069    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496402    1.837809   13.712196    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498879    4.446004   13.701867    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193176    3.156738   15.547022    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801303    3.142002   15.541171    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.472441    1.841706   17.396962    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497923    4.452804   17.417989    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199819    3.110828   19.312946    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.821087    3.174718   19.226490    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.863670    4.369317   10.091339    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896539    7.037791    9.930191    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580668    5.776684   11.884153    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.208445    5.757541   11.843639    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886729    4.441970   13.691215    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889101    7.075147   13.703904    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583934    5.759814   15.534789    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183499    5.753461   15.535887    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.893413    4.450550   17.405819    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901657    7.069050   17.436635    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575826    5.761305   19.188501    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.159720    5.814195   19.303099    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123506    4.396400   10.020380    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.084013    7.100598   10.033167    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.782679    5.737123   11.858304    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112461    4.452115   13.716335    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102927    7.070544   13.696624    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807305    5.756738   15.552621    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.110248    4.437055   17.407735    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.128953    7.074136   17.369484    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.845494    5.701251   19.227378    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.516815    7.114788   10.045703    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507550    7.074446   13.711231    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.471507    7.051152   17.395118    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.092004    4.525636   21.170653    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.545447    3.070429    8.080944    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.253536    5.441362    8.168727    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.923610    1.840680   21.056290    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.868417    6.983198   21.099272    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.149214    0.771619    8.071155    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.747042    5.802025    8.189343    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.455194    1.838932   21.055694    ( 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 15:52:37 -4383.632262  -1.91
iter:   2 15:53:30 -4382.967332  -2.85  -2.31
iter:   3 15:54:23 -4382.956734  -3.41  -2.60
iter:   4 15:55:16 -4382.850596c -3.73  -2.60
iter:   5 15:56:10 -4382.807222c -3.33  -2.76
iter:   6 15:57:04 -4382.787562c -3.88  -3.05
iter:   7 15:57:57 -4382.791851c -4.38  -3.21
iter:   8 15:58:51 -4382.785658c -4.84  -3.35
iter:   9 15:59:44 -4382.784828c -4.69  -3.50
iter:  10 16:00:37 -4382.784325c -5.62  -3.63
iter:  11 16:01:33 -4382.783970c -5.94  -3.68
iter:  12 16:02:27 -4382.783821c -5.36  -3.78
iter:  13 16:03:21 -4382.783633c -6.16  -3.99
iter:  14 16:04:14 -4382.783585c -6.77  -4.18c
iter:  15 16:05:07 -4382.783545c -6.46  -4.28c
iter:  16 16:06:01 -4382.783529c -6.96  -4.46c
iter:  17 16:06:54 -4382.783536c -7.53c -4.61c

Converged after 17 iterations.

Dipole moment: (-38.037333, -28.626562, 0.053118) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +467.412273
Potential:     -503.778764
External:        +0.000000
XC:            -4345.394917
Entropy (-ST):   -0.590931
Local:           -0.726663
--------------------------
Free energy:   -4383.079002
Extrapolated:  -4382.783536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.94924    1.90429
  0   324     -0.85640    1.77434
  0   325     -0.73697    1.40859
  0   326     -0.62802    0.88963

  1   323     -0.93774    1.89325
  1   324     -0.86296    1.78715
  1   325     -0.76303    1.51111
  1   326     -0.53910    0.49542


Fermi level: -0.65018

No gap

Forces in eV/Ang:
  0 Cu   -0.03346   -0.04827    0.00609
  1 Cu   -0.04474   -0.08732   -0.06023
  2 Cu   -0.02090   -0.03973    0.09318
  3 Cu   -0.01517   -0.00829   -0.01770
  4 Cu   -0.00507    0.00499    0.00337
  5 Cu    0.00416    0.00578    0.00580
  6 Cu   -0.03640   -0.01757    0.04022
  7 Cu    0.01146    0.06153    0.05177
  8 Cu    0.00505   -0.05949    0.10770
  9 Cu    0.07628    0.08205    0.09866
 10 Cu   -0.00901   -0.00698    0.00095
 11 Cu   -0.00221   -0.05724    0.06241
 12 Cu   -0.01525   -0.27170   -0.21049
 13 Cu    0.07081   -0.07610   -0.07479
 14 Cu   -0.01246   -0.01750   -0.01292
 15 Cu    0.00223    0.00186    0.00386
 16 Cu    0.00334    0.00484    0.06000
 17 Cu   -0.01580    0.04280    0.05816
 18 Cu    0.01400    0.06393    0.02165
 19 Cu   -0.01950   -0.07610   -0.06180
 20 Cu   -0.00270    0.00515    0.04104
 21 Cu   -0.07837    0.06936    0.07496
 22 Cu    0.02548   -0.02245   -0.00731
 23 Cu    0.00729    0.01450   -0.01441
 24 Cu    0.00304   -0.00727    0.00731
 25 Cu    0.00554   -0.00554    0.00844
 26 Cu    0.03440   -0.01882    0.03139
 27 Cu    0.00772    0.00379   -0.00787
 28 Cu   -0.00306    0.09159    0.02031
 29 Cu    0.01527   -0.07919    0.03013
 30 Cu   -0.07482    0.02321   -0.03916
 31 Cu    0.00880    0.15879   -0.13323
 32 Cu   -0.00169    0.00916   -0.09499
 33 Cu   -0.04475    0.02837   -0.02979
 34 Cu   -0.01715    0.00704   -0.04343
 35 Cu   -0.01014   -0.00606   -0.01669
 36 Cu   -0.00603    0.00511    0.01762
 37 Cu    0.00609    0.01359    0.00728
 38 Cu   -0.01172   -0.02077   -0.03963
 39 Cu   -0.01703    0.03024   -0.06902
 40 Cu   -0.02353    0.00048   -0.02477
 41 Cu    0.00539   -0.02541   -0.04803
 42 Cu   -0.01374    0.24276   -0.09814
 43 Cu    0.03120   -0.04522   -0.03214
 44 Cu    0.03122   -0.01409   -0.01093
 45 Cu    0.00392    0.01399   -0.01140
 46 Cu    0.01376   -0.00183   -0.01198
 47 Cu    0.00286   -0.01225    0.01160
 48 Cu    0.00618   -0.01339    0.00911
 49 Cu   -0.02376    0.00255    0.03702
 50 Cu    0.01020    0.05174    0.04633
 51 Cu   -0.00198   -0.03281    0.01360
 52 Cu   -0.00637   -0.00720   -0.01140
 53 Cu    0.04952    0.02057    0.03218
 54 Cl   -0.06617    0.18593   -0.06033
 55 Cl   -0.04184   -0.22974    0.06892
 56 Cl    0.18244   -0.14593    0.01230
 57 Cl    0.17372   -0.04867   -0.06113
 58 Cl    0.09263   -0.15554    0.01295
 59 Cl    0.21641    0.30211    0.20622
 60 Cl   -0.26028    0.10591    0.04810
 61 Cl   -0.18790    0.02352   -0.07108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881529    1.807698   10.059492    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.564088    0.507898   11.858452    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.211166    0.545582   11.838476    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889169    1.831056   13.718015    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575534    0.527638   15.546695    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188462    0.519445   15.547472    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.908524    1.841679   17.399387    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.558787    0.504111   19.233114    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.184565    0.525065   19.249325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.550373    3.138362   11.861559    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578498    3.148961   15.538624    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.560120    3.204745   19.239074    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.146551    1.895193   10.043529    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800205    0.516801   11.815067    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111429    1.833857   13.697140    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810402    0.521178   15.537045    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115208    1.836148   17.364637    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.830510    0.470347   19.235758    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.453526    1.787164    9.949782    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.482525    4.499360    9.923686    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.216926    3.136904   11.861706    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803577    3.135432   11.834816    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498548    1.836004   13.712429    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499934    4.446366   13.700730    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193809    3.158446   15.546636    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800971    3.141632   15.539530    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.476463    1.837779   17.398118    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501900    4.454773   17.417128    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.200482    3.126499   19.307475    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.823536    3.170180   19.231792    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.852199    4.365943   10.088638    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.898356    7.040315    9.887742    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580507    5.781324   11.869862    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.201453    5.765975   11.840407    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884930    4.440511   13.684619    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888996    7.075338   13.703515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584765    5.760054   15.533230    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183027    5.754059   15.534847    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890794    4.446458   17.397051    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900701    7.076452   17.429104    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576208    5.759857   19.180574    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.154453    5.814424   19.285481    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.121090    4.424100   10.001170    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.086653    7.106674   10.030655    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786856    5.734370   11.860163    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112042    4.453643   13.718460    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102781    7.071136   13.696770    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807557    5.754325   15.553751    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.109593    4.432494   17.412431    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126028    7.073961   17.373015    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.848922    5.700977   19.235812    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.517765    7.110788   10.050400    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507325    7.073701   13.713338    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.477452    7.054650   17.398179    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.079061    4.565442   21.167984    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.533570    3.024906    8.082874    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.326225    5.395444    8.167270    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.989922    1.831062   21.055084    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.886775    6.950658   21.116062    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.189566    0.840867    8.073801    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.663951    5.827242    8.187022    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.385503    1.844526   21.052078    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:08:17 -4382.976637  -2.44
iter:   2 16:09:09 -4382.963646  -3.50  -2.78
iter:   3 16:10:03 -4382.923400c -4.07  -2.83
iter:   4 16:10:57 -4382.902306c -4.24  -2.93
iter:   5 16:11:50 -4382.901815c -4.26  -3.15
iter:   6 16:12:43 -4382.900499c -4.29  -3.32
iter:   7 16:13:37 -4382.900244c -5.47  -3.58
iter:   8 16:14:30 -4382.897974c -5.06  -3.67
iter:   9 16:15:23 -4382.898046c -5.56  -3.82
iter:  10 16:16:16 -4382.898106c -5.89  -3.87
iter:  11 16:17:09 -4382.897880c -6.43  -4.03c
iter:  12 16:18:03 -4382.897651c -5.90  -4.16c
iter:  13 16:18:57 -4382.897656c -7.07  -4.43c
iter:  14 16:19:50 -4382.897697c -6.99  -4.46c
iter:  15 16:20:43 -4382.897685c -7.48c -4.65c

Converged after 15 iterations.

Dipole moment: (-34.880413, -28.292468, 0.037907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +467.057913
Potential:     -503.586651
External:        +0.000000
XC:            -4345.355070
Entropy (-ST):   -0.593326
Local:           -0.717214
--------------------------
Free energy:   -4383.194347
Extrapolated:  -4382.897685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.93012    1.90027
  0   324     -0.84151    1.77415
  0   325     -0.71511    1.37874
  0   326     -0.61300    0.88851

  1   323     -0.91058    1.88003
  1   324     -0.84826    1.78731
  1   325     -0.74974    1.51661
  1   326     -0.53041    0.51853


Fermi level: -0.63540

No gap

Forces in eV/Ang:
  0 Cu   -0.04581    0.01299    0.02444
  1 Cu   -0.00359   -0.02916   -0.01151
  2 Cu   -0.01343   -0.03388    0.05967
  3 Cu   -0.02457   -0.01908   -0.02522
  4 Cu    0.00443    0.00956    0.01631
  5 Cu    0.00027    0.00914    0.01933
  6 Cu   -0.00086   -0.00869    0.04259
  7 Cu    0.00909    0.04850    0.01333
  8 Cu    0.00575   -0.05059    0.11236
  9 Cu    0.04174    0.06840   -0.01501
 10 Cu   -0.01470   -0.01772    0.00579
 11 Cu    0.00466   -0.05664    0.03911
 12 Cu   -0.02198   -0.10135   -0.06612
 13 Cu    0.01930   -0.01288   -0.02348
 14 Cu   -0.00656   -0.02513   -0.03460
 15 Cu   -0.00294    0.00915    0.02570
 16 Cu    0.00228   -0.00567    0.04354
 17 Cu   -0.02207    0.03897    0.03597
 18 Cu    0.02825    0.01606    0.08367
 19 Cu   -0.02804   -0.08547   -0.07329
 20 Cu   -0.05375    0.03455   -0.03207
 21 Cu   -0.01358    0.04606    0.00763
 22 Cu    0.03069   -0.03270   -0.00889
 23 Cu   -0.00950    0.02983   -0.00079
 24 Cu    0.00171   -0.02644    0.01080
 25 Cu    0.01266   -0.01347    0.02008
 26 Cu    0.00079   -0.00937    0.04035
 27 Cu   -0.00131   -0.00559   -0.00340
 28 Cu   -0.00539    0.06573    0.04895
 29 Cu    0.01715   -0.05778    0.01031
 30 Cu   -0.07033   -0.02299    0.04905
 31 Cu    0.01103    0.13462   -0.10206
 32 Cu    0.00205   -0.00847   -0.06659
 33 Cu   -0.02170   -0.03264   -0.03955
 34 Cu   -0.00785    0.03850   -0.00648
 35 Cu   -0.02133   -0.01981   -0.01161
 36 Cu   -0.01856    0.00480    0.03288
 37 Cu    0.01455    0.01712    0.01953
 38 Cu   -0.00974   -0.01414   -0.01279
 39 Cu   -0.01466    0.02087   -0.03683
 40 Cu   -0.01716    0.00553   -0.00860
 41 Cu    0.02578    0.00457   -0.05792
 42 Cu   -0.01825    0.10207    0.00099
 43 Cu    0.03607   -0.03508   -0.01924
 44 Cu    0.00003   -0.00399   -0.01817
 45 Cu    0.01162    0.02331   -0.01291
 46 Cu    0.03201   -0.01531   -0.01436
 47 Cu    0.00706   -0.00119    0.01572
 48 Cu    0.00842   -0.00522   -0.00097
 49 Cu   -0.02137    0.00959    0.03164
 50 Cu   -0.00811    0.02043    0.00263
 51 Cu    0.01839   -0.05769   -0.00475
 52 Cu   -0.01179   -0.01159   -0.01967
 53 Cu    0.03636    0.02016    0.02854
 54 Cl   -0.07981    0.14760   -0.05406
 55 Cl   -0.00708   -0.20789    0.02039
 56 Cl    0.02382    0.11678   -0.01915
 57 Cl    0.05021   -0.04031   -0.05961
 58 Cl    0.10099   -0.12397    0.00234
 59 Cl    0.25849    0.03679    0.05990
 60 Cl   -0.15484    0.08906    0.01517
 61 Cl   -0.05894    0.02052   -0.07081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.875982    1.798426   10.067922    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.557304    0.495882   11.850093    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209177    0.537068   11.855182    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884976    1.827028   13.715957    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575164    0.529543   15.546831    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189364    0.520855   15.549075    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906545    1.837143   17.407854    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.556343    0.506413   19.240320    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.185395    0.517641   19.280115    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553052    3.150472   11.865561    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576014    3.146371   15.536662    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.559907    3.199681   19.253188    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.143742    1.898290   10.056599    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809963    0.505640   11.801150    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109241    1.829230   13.690528    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810357    0.522294   15.537903    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116261    1.837070   17.375035    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.831135    0.471078   19.246730    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.450936    1.789888    9.978874    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.473420    4.481151    9.912144    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.211512    3.139312   11.866303    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.800907    3.145128   11.838658    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504529    1.829797   13.711659    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498773    4.451138   13.700464    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194581    3.155963   15.547619    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802514    3.139145   15.540810    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.478199    1.833160   17.404382    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505657    4.455554   17.416467    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.200440    3.148354   19.308967    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.827837    3.162250   19.235808    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.833093    4.356573   10.096623    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.902062    7.056584    9.837631    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580955    5.784256   11.849855    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193211    5.767056   11.831897    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882848    4.445493   13.679602    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885744    7.072345   13.702198    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582708    5.760820   15.536164    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184723    5.756818   15.536675    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886905    4.440932   17.388518    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.898282    7.086126   17.419792    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575389    5.759206   19.172232    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.152971    5.817513   19.259519    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115979    4.452584    9.989371    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.093204    7.111599   10.028255    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789012    5.731779   11.859728    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113438    4.458517   13.719193    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107460    7.069073   13.695147    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808912    5.752465   15.556945    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.109817    4.427555   17.417066    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120960    7.075485   17.379778    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.850381    5.698942   19.240516    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.522439    7.098481   10.053710    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505391    7.071304   13.712851    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.486549    7.060688   17.404220    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.055595    4.620937   21.159838    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.522708    2.955649    8.083332    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.397976    5.371620    8.160526    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.060756    1.817074   21.049810    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.917936    6.905020   21.135895    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.263764    0.904562    8.068871    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.562810    5.862246    8.181408    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.310526    1.852405   21.042862    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:22:06 -4383.089786  -2.29
iter:   2 16:22:59 -4382.997516  -3.39  -2.67
iter:   3 16:23:52 -4382.989328c -4.21  -2.92
iter:   4 16:24:45 -4382.994770c -4.26  -3.00
iter:   5 16:25:39 -4382.983646c -4.35  -3.04
iter:   6 16:26:33 -4382.979776c -4.56  -3.27
iter:   7 16:27:26 -4382.980373c -5.20  -3.47
iter:   8 16:28:20 -4382.979041c -5.34  -3.58
iter:   9 16:29:13 -4382.979082c -5.42  -3.82
iter:  10 16:30:06 -4382.978908c -6.04  -4.00
iter:  11 16:30:59 -4382.978905c -6.32  -4.14c
iter:  12 16:31:52 -4382.978809c -6.36  -4.22c
iter:  13 16:32:46 -4382.978775c -6.73  -4.37c
iter:  14 16:33:39 -4382.978777c -7.12  -4.42c
iter:  15 16:34:32 -4382.978780c -7.66c -4.53c

Converged after 15 iterations.

Dipole moment: (-30.869344, -28.219598, 0.048174) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +466.817789
Potential:     -503.457648
External:        +0.000000
XC:            -4345.314093
Entropy (-ST):   -0.597527
Local:           -0.726066
--------------------------
Free energy:   -4383.277544
Extrapolated:  -4382.978780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.91100    1.89454
  0   324     -0.82950    1.77658
  0   325     -0.69329    1.34134
  0   326     -0.59831    0.88129

  1   323     -0.88388    1.86392
  1   324     -0.83495    1.78717
  1   325     -0.73947    1.52740
  1   326     -0.52924    0.56617


Fermi level: -0.62216

No gap

Forces in eV/Ang:
  0 Cu   -0.02972    0.00576    0.01282
  1 Cu    0.03209    0.00252    0.01575
  2 Cu   -0.01550   -0.01652   -0.00121
  3 Cu   -0.01394    0.00440   -0.02232
  4 Cu    0.00777    0.00634    0.01052
  5 Cu   -0.00279    0.00041    0.00084
  6 Cu    0.03204    0.00647    0.03874
  7 Cu   -0.00922    0.01114   -0.03342
  8 Cu    0.00002   -0.02179    0.09711
  9 Cu   -0.02411    0.00740   -0.01621
 10 Cu   -0.00841   -0.01989   -0.00120
 11 Cu    0.00350   -0.02275   -0.00285
 12 Cu   -0.03950    0.00543   -0.01983
 13 Cu   -0.01703    0.02555    0.03103
 14 Cu    0.00590   -0.00667   -0.04220
 15 Cu   -0.00365    0.01003    0.02455
 16 Cu    0.00244   -0.00688    0.01531
 17 Cu   -0.00877    0.01066   -0.00475
 18 Cu    0.02084   -0.03089    0.11501
 19 Cu   -0.03898   -0.07010   -0.09372
 20 Cu   -0.03509    0.01517   -0.02427
 21 Cu    0.00511    0.01837   -0.01178
 22 Cu    0.00559   -0.00198   -0.02162
 23 Cu   -0.01546    0.00323    0.01068
 24 Cu   -0.00145   -0.02644   -0.00688
 25 Cu    0.00896   -0.01145    0.00818
 26 Cu   -0.03015    0.00581    0.04454
 27 Cu   -0.00876   -0.01926   -0.00686
 28 Cu    0.00099    0.01524    0.05233
 29 Cu    0.01953   -0.00933   -0.02334
 30 Cu    0.00323    0.08673   -0.11334
 31 Cu    0.02190    0.06755   -0.05741
 32 Cu    0.00261    0.00989   -0.01923
 33 Cu    0.00682   -0.04497   -0.04304
 34 Cu   -0.00112    0.03288    0.04086
 35 Cu   -0.01392   -0.01854   -0.00100
 36 Cu   -0.01520    0.00144    0.03800
 37 Cu    0.01003    0.01211    0.02860
 38 Cu   -0.00454   -0.00907    0.01122
 39 Cu   -0.01097    0.00608    0.00787
 40 Cu   -0.00019    0.00237    0.00869
 41 Cu    0.03211    0.04740   -0.07919
 42 Cu   -0.04497    0.01956    0.01125
 43 Cu    0.03230   -0.03030   -0.02875
 44 Cu   -0.02774    0.00420   -0.01856
 45 Cu    0.00688    0.00522   -0.00902
 46 Cu    0.02458   -0.01966   -0.00300
 47 Cu    0.00580    0.00926    0.00672
 48 Cu    0.01038   -0.00609   -0.00270
 49 Cu   -0.01264    0.01585    0.02343
 50 Cu   -0.02197   -0.01722   -0.03679
 51 Cu    0.03054   -0.05652   -0.03521
 52 Cu   -0.01002   -0.01525   -0.00945
 53 Cu    0.01507    0.01772    0.01217
 54 Cl   -0.10135    0.08438   -0.00075
 55 Cl    0.00110   -0.16041   -0.02268
 56 Cl   -0.09462    0.20193    0.11788
 57 Cl   -0.02065   -0.02348   -0.00951
 58 Cl    0.11124   -0.08280    0.02287
 59 Cl    0.29774   -0.09651   -0.02279
 60 Cl   -0.08905    0.06525    0.04854
 61 Cl    0.01793    0.02367   -0.02162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.865631    1.781122   10.083654    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.544643    0.473459   11.834492    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.205467    0.521179   11.886358    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877153    1.819512   13.712116    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574472    0.533098   15.547085    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191048    0.523485   15.552065    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902851    1.828679   17.423654    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.551780    0.510710   19.253766    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186946    0.503789   19.337572    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558051    3.173070   11.873029    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571377    3.141538   15.533001    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.559511    3.190230   19.279525    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.138499    1.904069   10.080988    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.828173    0.484813   11.775180    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.105158    1.820596   13.678191    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810274    0.524377   15.539505    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118226    1.838793   17.394440    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.832302    0.472443   19.267203    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.446101    1.794973   10.033163    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.456428    4.447171    9.890607    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201408    3.143805   11.874883    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795925    3.163223   11.845827    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.515689    1.818214   13.710222    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496608    4.460041   13.699968    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196020    3.151330   15.549455    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805392    3.134504   15.543198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.481437    1.824539   17.416071    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.512667    4.457011   17.415233    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.200361    3.189138   19.311751    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.835864    3.147453   19.243303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.797439    4.339088   10.111523    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.908978    7.086944    9.744118    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581791    5.789729   11.812520    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.177829    5.769074   11.816016    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878965    4.454789   13.670239    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.879675    7.066761   13.699739    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578869    5.762249   15.541638    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187888    5.761967   15.540088    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.879648    4.430619   17.372594    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.893767    7.104179   17.402416    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.573861    5.757990   19.156666    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.150206    5.823277   19.211071    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.106441    4.505739    9.967352    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.105429    7.120790   10.023777    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793036    5.726945   11.858915    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116043    4.467612   13.720560    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116191    7.065222   13.692120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811440    5.748995   15.562905    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.110234    4.418339   17.425714    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.111503    7.078329   17.392399    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.853103    5.695144   19.249294    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.531162    7.075514   10.059887    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501782    7.066830   13.711942    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503524    7.071957   17.415494    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.011804    4.724497   21.144636    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.502438    2.826407    8.084187    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.531872    5.327160    8.147941    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.192942    1.790970   21.039966    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.976085    6.819855   21.172907    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.402228    1.023426    8.059671    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.374069    5.927568    8.170933    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.170609    1.867108   21.025664    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:35:55 -4383.261888  -1.75
iter:   2 16:36:49 -4383.090499  -2.88  -2.46
iter:   3 16:37:41 -4383.065488c -3.55  -2.61
iter:   4 16:38:34 -4383.004870c -4.08  -2.66
iter:   5 16:39:26 -4382.995962c -3.57  -2.79
iter:   6 16:40:19 -4382.985167c -3.99  -3.02
iter:   7 16:41:14 -4382.985192c -4.78  -3.20
iter:   8 16:42:07 -4382.982960c -5.20  -3.31
iter:   9 16:43:01 -4382.982048c -4.76  -3.46
iter:  10 16:43:54 -4382.981596c -5.59  -3.65
iter:  11 16:44:47 -4382.981329c -5.60  -3.81
iter:  12 16:45:41 -4382.981148c -5.71  -3.93
iter:  13 16:46:34 -4382.981067c -5.52  -4.06c
iter:  14 16:47:29 -4382.981070c -6.38  -4.21c
iter:  15 16:48:23 -4382.980951c -6.13  -4.30c
iter:  16 16:49:16 -4382.980950c -7.32  -4.50c
iter:  17 16:50:10 -4382.980952c -6.75  -4.53c
iter:  18 16:51:03 -4382.980955c -7.59c -4.70c

Converged after 18 iterations.

Dipole moment: (-23.283212, -28.193570, 0.068502) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +466.862777
Potential:     -503.530170
External:        +0.000000
XC:            -4345.264404
Entropy (-ST):   -0.604324
Local:           -0.746996
--------------------------
Free energy:   -4383.283117
Extrapolated:  -4382.980955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.88258    1.88678
  0   324     -0.80844    1.77628
  0   325     -0.65595    1.26688
  0   326     -0.57370    0.86312

  1   323     -0.84260    1.83570
  1   324     -0.80561    1.77059
  1   325     -0.72466    1.54906
  1   326     -0.53838    0.69560


Fermi level: -0.60125

No gap

Forces in eV/Ang:
  0 Cu    0.00173    0.00468   -0.02216
  1 Cu    0.10434    0.05199    0.07122
  2 Cu   -0.02373    0.01983   -0.11819
  3 Cu    0.00205    0.04792   -0.01431
  4 Cu    0.01652    0.00063   -0.00123
  5 Cu   -0.00717   -0.01232   -0.02768
  6 Cu    0.08745    0.04180    0.01520
  7 Cu   -0.03910   -0.04746   -0.09497
  8 Cu   -0.00884    0.01600    0.06884
  9 Cu   -0.15133   -0.11949    0.00881
 10 Cu    0.00564   -0.02200   -0.01534
 11 Cu    0.00819    0.02777   -0.06629
 12 Cu   -0.08188    0.15407   -0.00994
 13 Cu   -0.07813    0.09335    0.14077
 14 Cu    0.03072    0.02782   -0.05537
 15 Cu   -0.00890    0.01174    0.02140
 16 Cu    0.00402   -0.01096   -0.03408
 17 Cu    0.00552   -0.03082   -0.06487
 18 Cu    0.01442   -0.09213    0.14611
 19 Cu   -0.05594   -0.04248   -0.12506
 20 Cu    0.00135   -0.01896   -0.01184
 21 Cu    0.03125   -0.03425   -0.04229
 22 Cu   -0.04092    0.05781   -0.04432
 23 Cu   -0.02349   -0.04623    0.03503
 24 Cu   -0.00639   -0.02808   -0.03430
 25 Cu   -0.00084   -0.00690   -0.01588
 26 Cu   -0.08157    0.03608    0.03563
 27 Cu   -0.02722   -0.04662   -0.01371
 28 Cu    0.01049   -0.06470    0.05966
 29 Cu    0.01744    0.06446   -0.05546
 30 Cu    0.17804    0.26399   -0.43030
 31 Cu    0.04382   -0.03765    0.01706
 32 Cu   -0.00542    0.04160    0.08084
 33 Cu    0.06288   -0.07758   -0.03378
 34 Cu    0.01347    0.02401    0.13399
 35 Cu    0.00439   -0.01165    0.02295
 36 Cu   -0.00844   -0.00488    0.05235
 37 Cu   -0.00035    0.00121    0.04985
 38 Cu    0.01290   -0.00172    0.05868
 39 Cu   -0.00700   -0.02439    0.09182
 40 Cu    0.03566   -0.00212    0.04997
 41 Cu    0.04482    0.11612   -0.11099
 42 Cu   -0.10621   -0.11729    0.00357
 43 Cu    0.01258   -0.04226   -0.09834
 44 Cu   -0.07011    0.02377   -0.00748
 45 Cu   -0.00744   -0.03424    0.00378
 46 Cu    0.01138   -0.02731    0.02631
 47 Cu    0.00423    0.02833   -0.01001
 48 Cu    0.01406   -0.00640   -0.00814
 49 Cu    0.00613    0.02795    0.01083
 50 Cu   -0.05217   -0.07318   -0.10219
 51 Cu    0.05377   -0.05653   -0.11054
 52 Cu   -0.01215   -0.02244    0.01057
 53 Cu   -0.02033    0.01415   -0.01749
 54 Cl   -0.15303    0.00644    0.10193
 55 Cl    0.00756   -0.12758   -0.09875
 56 Cl   -0.28760    0.33638    0.35377
 57 Cl   -0.09062   -0.00777    0.03415
 58 Cl    0.14410   -0.05026    0.05437
 59 Cl    0.36941   -0.24353   -0.07872
 60 Cl    0.00686    0.03430    0.16776
 61 Cl    0.09777    0.02761    0.02133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.864570    1.782882   10.081280    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552865    0.476750   11.839895    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.203165    0.522204   11.877927    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876927    1.823127   13.710158    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575881    0.533244   15.547652    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190412    0.522713   15.550464    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.909303    1.832034   17.425495    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.549992    0.508693   19.245780    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.186383    0.504319   19.342415    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548894    3.165757   11.874443    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571573    3.139538   15.532447    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.560603    3.191178   19.273516    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.131581    1.905976   10.070778    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.822445    0.491921   11.786288    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107468    1.822378   13.673715    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809533    0.525449   15.542018    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118479    1.837643   17.392234    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.831313    0.471303   19.261755    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.448989    1.789329   10.042125    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452456    4.442589    9.879149    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.200553    3.143253   11.872737    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796791    3.161923   11.843601    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.512995    1.822256   13.706513    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494831    4.456929   13.702385    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195513    3.148534   15.547149    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805594    3.133818   15.542628    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.475445    1.827414   17.419638    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.510157    4.453118   17.414189    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.200922    3.184250   19.318346    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837012    3.151308   19.238449    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.811181    4.360866   10.077048    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.912536    7.089947    9.751440    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581408    5.792371   11.818639    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.182485    5.762374   11.813063    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879755    4.457220   13.680367    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.879676    7.065589   13.700976    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577820    5.762011   15.546598    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188175    5.762422   15.544386    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880679    4.430541   17.377641    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.892802    7.101929   17.408716    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575811    5.758092   19.161242    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.154859    5.831168   19.204568    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.098054    4.498832    9.968656    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.106628    7.115308   10.016092    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.787857    5.728864   11.857655    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115708    4.465174   13.719977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117605    7.062901   13.693658    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811829    5.751266   15.562319    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.111615    4.418268   17.424590    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.111853    7.080688   17.393744    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.848723    5.690619   19.240743    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.535145    7.070858   10.050892    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500647    7.064987   13.711899    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.502376    7.073142   17.414550    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.000304    4.723320   21.150663    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.503971    2.817867    8.078885    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.503219    5.353329    8.175475    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.180739    1.790640   21.041792    ( 0.0000,  0.0000,  0.0000)
  58 Cl     5.986725    6.817239   21.175253    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.430150    1.004811    8.059650    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.380339    5.928653    8.185030    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.183564    1.868880   21.026604    ( 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 16:52:25 -4383.190670  -2.71
iter:   2 16:53:19 -4383.104996  -3.81  -2.76
iter:   3 16:54:12 -4383.082467c -3.93  -2.94
iter:   4 16:55:07 -4383.085036c -4.14  -3.08
iter:   5 16:56:00 -4383.064444c -4.50  -3.03
iter:   6 16:56:54 -4383.061099c -4.42  -3.34
iter:   7 16:57:48 -4383.060849c -5.49  -3.62
iter:   8 16:58:41 -4383.060123c -5.08  -3.71
iter:   9 16:59:35 -4383.059961c -6.30  -3.92
iter:  10 17:00:29 -4383.059768c -6.13  -4.00c
iter:  11 17:01:23 -4383.059773c -5.70  -4.03c
iter:  12 17:02:16 -4383.059675c -6.67  -4.09c
iter:  13 17:03:10 -4383.059635c -7.09  -4.27c
iter:  14 17:04:04 -4383.059611c -6.19  -4.32c
iter:  15 17:04:57 -4383.059602c -7.67c -4.66c

Converged after 15 iterations.

Dipole moment: (-23.766888, -28.334305, 0.019446) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +466.901458
Potential:     -503.574094
External:        +0.000000
XC:            -4345.340919
Entropy (-ST):   -0.604911
Local:           -0.743592
--------------------------
Free energy:   -4383.362057
Extrapolated:  -4383.059602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.87190    1.88779
  0   324     -0.79625    1.77515
  0   325     -0.64632    1.27611
  0   326     -0.56179    0.86169

  1   323     -0.83210    1.83739
  1   324     -0.79448    1.77159
  1   325     -0.71260    1.54754
  1   326     -0.52640    0.69402


Fermi level: -0.58963

No gap

Forces in eV/Ang:
  0 Cu   -0.01008    0.03612   -0.02098
  1 Cu    0.06049    0.01926    0.02634
  2 Cu   -0.02110   -0.00845   -0.07074
  3 Cu    0.01002    0.02913   -0.00553
  4 Cu    0.00826    0.00111    0.00047
  5 Cu   -0.00322   -0.00493   -0.02759
  6 Cu    0.05282    0.02406    0.00721
  7 Cu   -0.01724    0.00182   -0.04450
  8 Cu   -0.01451   -0.00275    0.07342
  9 Cu   -0.02113   -0.00041   -0.11209
 10 Cu    0.00647   -0.01430   -0.00126
 11 Cu    0.01086    0.00536   -0.03526
 12 Cu   -0.07090    0.11955    0.01296
 13 Cu   -0.04104    0.04976    0.08468
 14 Cu    0.00946    0.00883   -0.00541
 15 Cu   -0.00605    0.01398    0.00381
 16 Cu    0.00184   -0.00494   -0.03578
 17 Cu   -0.00222   -0.00304   -0.03275
 18 Cu    0.00565   -0.04765    0.06085
 19 Cu   -0.01134   -0.06882   -0.07152
 20 Cu   -0.05089    0.02048   -0.03967
 21 Cu    0.00935   -0.01259   -0.03794
 22 Cu   -0.03248    0.03095   -0.02324
 23 Cu   -0.01113   -0.03191    0.02623
 24 Cu   -0.00723   -0.01623   -0.01573
 25 Cu   -0.00250   -0.00672   -0.01137
 26 Cu   -0.04812    0.02219    0.02060
 27 Cu   -0.02354   -0.03533   -0.02048
 28 Cu    0.01221   -0.02446    0.07676
 29 Cu    0.00943    0.02965   -0.02971
 30 Cu   -0.03287    0.01366   -0.00426
 31 Cu    0.00988    0.04775    0.11552
 32 Cu    0.01223   -0.00675    0.03384
 33 Cu    0.04048   -0.04887   -0.01540
 34 Cu    0.00181    0.00758    0.07408
 35 Cu    0.01436   -0.00160    0.02404
 36 Cu   -0.00317   -0.00398    0.04210
 37 Cu   -0.00266   -0.00126    0.04321
 38 Cu    0.01442   -0.00576    0.03760
 39 Cu   -0.01646   -0.01360    0.03136
 40 Cu    0.01916   -0.00692    0.05688
 41 Cu    0.03988    0.01162    0.00936
 42 Cu   -0.05050   -0.12675    0.05479
 43 Cu    0.06297    0.02457    0.01528
 44 Cu   -0.04777    0.00882   -0.00025
 45 Cu   -0.01266   -0.01774    0.01132
 46 Cu   -0.01065   -0.00818    0.01988
 47 Cu   -0.00075    0.01238   -0.00149
 48 Cu    0.01469   -0.00039   -0.02304
 49 Cu   -0.00233    0.02017    0.00984
 50 Cu   -0.03981   -0.01311   -0.03165
 51 Cu    0.03848   -0.02512   -0.06922
 52 Cu   -0.00228   -0.01430    0.01110
 53 Cu    0.00078    0.01974   -0.02794
 54 Cl   -0.13715    0.04713   -0.01237
 55 Cl   -0.01335   -0.10401   -0.04229
 56 Cl   -0.15518    0.30556   -0.04306
 57 Cl   -0.09969   -0.02096    0.00324
 58 Cl    0.13139   -0.07496   -0.01089
 59 Cl    0.34054   -0.18148   -0.08603
 60 Cl   -0.01738   -0.00278    0.02876
 61 Cl    0.10348    0.03340    0.00575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.860114    1.790101   10.075668    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.567908    0.479042   11.846135    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.196919    0.519661   11.862633    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877828    1.830547   13.706676    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578272    0.533785   15.548722    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189469    0.521619   15.544966    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921947    1.838144   17.429947    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.546981    0.509882   19.232490    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.183606    0.502591   19.361237    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.542710    3.164566   11.858578    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572411    3.135121   15.532310    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.563667    3.191013   19.263428    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.113223    1.914637   10.054975    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.813653    0.503088   11.806656    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110328    1.824384   13.669121    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807964    0.528900   15.545177    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.119050    1.835878   17.386404    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.828639    0.471406   19.252747    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.453593    1.779520   10.058838    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.447263    4.423814    9.855394    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.190067    3.147341   11.864560    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795726    3.161936   11.838087    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506416    1.829600   13.699381    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491855    4.449840   13.708149    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193948    3.142980   15.543173    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805654    3.131825   15.540911    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.463900    1.832777   17.427501    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504367    4.443975   17.409764    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.203241    3.179284   19.338546    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.839762    3.156981   19.229335    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.812393    4.380405   10.049763    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.917381    7.110084    9.780030    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.583406    5.793015   11.825838    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191287    5.749491   11.806901    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879902    4.460923   13.699159    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881694    7.064082   13.705235    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576048    5.761404   15.558767    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188315    5.763216   15.555628    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883518    4.428731   17.387136    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888345    7.098787   17.416178    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.579306    5.757090   19.174248    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.166218    5.837403   19.201406    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.082590    4.479381    9.977970    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.119763    7.113983   10.013641    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.776886    5.731398   11.855870    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113493    4.460904   13.720615    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117486    7.059599   13.697540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812093    5.754731   15.562123    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.115509    4.417945   17.420004    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.110907    7.086276   17.398078    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.838653    5.686548   19.229158    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.544711    7.061864   10.032515    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499111    7.060813   13.712906    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503509    7.078335   17.410281    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.965769    4.735664   21.149721    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.502001    2.787016    8.070883    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.458164    5.418407    8.186776    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.157860    1.785274   21.042650    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.020363    6.797982   21.175583    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.517275    0.971139    8.051674    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.375777    5.930887    8.200603    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.207333    1.876553   21.027040    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:06:21 -4383.310982  -2.37
iter:   2 17:07:14 -4383.206479  -3.42  -2.62
iter:   3 17:08:07 -4383.194795c -3.95  -2.84
iter:   4 17:09:01 -4383.158115c -4.24  -2.84
iter:   5 17:09:54 -4383.152920c -4.11  -3.07
iter:   6 17:10:47 -4383.150217c -4.47  -3.29
iter:   7 17:11:40 -4383.150163c -5.40  -3.49
iter:   8 17:12:35 -4383.149340c -5.75  -3.59
iter:   9 17:13:28 -4383.149218c -5.34  -3.72
iter:  10 17:14:22 -4383.148997c -5.85  -3.90
iter:  11 17:15:15 -4383.148827c -6.34  -4.08c
iter:  12 17:16:08 -4383.148752c -6.16  -4.16c
iter:  13 17:17:02 -4383.148757c -6.25  -4.30c
iter:  14 17:17:56 -4383.148747c -7.30  -4.49c
iter:  15 17:18:50 -4383.148729c -6.75  -4.57c
iter:  16 17:19:43 -4383.148732c -7.78c -4.78c

Converged after 16 iterations.

Dipole moment: (-23.792603, -28.453447, 0.008610) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +466.565992
Potential:     -503.349187
External:        +0.000000
XC:            -4345.310784
Entropy (-ST):   -0.607639
Local:           -0.750934
--------------------------
Free energy:   -4383.452551
Extrapolated:  -4383.148732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.86103    1.88513
  0   324     -0.78652    1.77247
  0   325     -0.64013    1.28621
  0   326     -0.55400    0.86463

  1   323     -0.82837    1.84421
  1   324     -0.77961    1.75815
  1   325     -0.70355    1.54522
  1   326     -0.52169    0.71075


Fermi level: -0.58124

No gap

Forces in eV/Ang:
  0 Cu   -0.03342    0.02721   -0.06309
  1 Cu   -0.01466   -0.00559   -0.02414
  2 Cu   -0.02107   -0.02709    0.02373
  3 Cu   -0.00202   -0.00302   -0.01753
  4 Cu   -0.00042    0.00067   -0.00216
  5 Cu    0.00768    0.00707   -0.01687
  6 Cu   -0.00658   -0.00976    0.00418
  7 Cu    0.00321    0.02500   -0.00646
  8 Cu   -0.01956   -0.01481    0.04896
  9 Cu    0.03968    0.05417   -0.07631
 10 Cu    0.00526    0.00122    0.01861
 11 Cu    0.00634   -0.01938   -0.00147
 12 Cu   -0.02735   -0.01084   -0.07006
 13 Cu    0.03142   -0.01028    0.02260
 14 Cu    0.00194    0.00021    0.02527
 15 Cu   -0.01168    0.00555   -0.02068
 16 Cu   -0.00404    0.00350   -0.02888
 17 Cu   -0.01190    0.02993    0.00717
 18 Cu   -0.01550    0.00838   -0.03860
 19 Cu   -0.00823   -0.05641   -0.03129
 20 Cu   -0.05823    0.03356   -0.03947
 21 Cu   -0.02141    0.00963    0.00060
 22 Cu   -0.01617   -0.01434   -0.00636
 23 Cu   -0.00448    0.00331    0.00085
 24 Cu   -0.00482    0.00384    0.01362
 25 Cu   -0.00720   -0.00567    0.00184
 26 Cu    0.01013   -0.01075    0.00156
 27 Cu   -0.00088    0.00292   -0.00729
 28 Cu    0.01910    0.00105    0.05909
 29 Cu    0.00527   -0.00480   -0.01158
 30 Cu   -0.11503   -0.11323    0.18302
 31 Cu   -0.00896    0.08485    0.17436
 32 Cu    0.01347   -0.01773    0.01358
 33 Cu    0.00033    0.00248    0.00674
 34 Cu   -0.01882   -0.00368   -0.02470
 35 Cu    0.01647    0.00197    0.01271
 36 Cu    0.00011    0.00523    0.00638
 37 Cu   -0.00559   -0.00420    0.01531
 38 Cu    0.01025   -0.00194    0.01206
 39 Cu   -0.00950   -0.00796   -0.02524
 40 Cu   -0.01113   -0.00623    0.04310
 41 Cu    0.02954   -0.02334    0.02147
 42 Cu   -0.00421   -0.03545    0.04585
 43 Cu    0.08288    0.01754    0.08554
 44 Cu    0.00640   -0.01351    0.00624
 45 Cu    0.00080    0.00519   -0.00214
 46 Cu   -0.01918    0.00817   -0.00118
 47 Cu   -0.00410   -0.01055    0.01303
 48 Cu    0.00529    0.01848   -0.01590
 49 Cu   -0.00981    0.00389    0.00893
 50 Cu   -0.01031    0.02289   -0.01105
 51 Cu    0.01573   -0.00745   -0.05746
 52 Cu    0.00087   -0.00478    0.00970
 53 Cu    0.00895    0.00899   -0.00896
 54 Cl   -0.12999    0.03908   -0.01017
 55 Cl   -0.04251   -0.04930   -0.00776
 56 Cl   -0.01684    0.12435   -0.24291
 57 Cl   -0.06082   -0.03230   -0.00596
 58 Cl    0.12341   -0.06530   -0.03340
 59 Cl    0.31459    0.02630    0.07041
 60 Cl   -0.06631   -0.02656   -0.03167
 61 Cl    0.06398    0.03565    0.00062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.847159    1.790987   10.067409    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.578566    0.472294   11.844688    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185524    0.508017   11.860275    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874740    1.836233   13.698410    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580873    0.535903   15.549326    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190076    0.522044   15.537762    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.934762    1.840645   17.442805    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.540703    0.512830   19.219790    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.178911    0.494206   19.412368    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.535111    3.172676   11.843539    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572078    3.128111   15.532114    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567293    3.185990   19.261595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.086988    1.927194   10.038489    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.814909    0.506433   11.822995    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113240    1.824228   13.659377    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804491    0.534018   15.547137    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120114    1.834987   17.384989    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.825318    0.474031   19.250657    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.454384    1.769502   10.100528    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.430221    4.383279    9.813292    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.170657    3.155182   11.857063    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.790278    3.169906   11.835746    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501263    1.832376   13.688891    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486509    4.445388   13.714675    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192290    3.135071   15.540280    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805949    3.126989   15.539841    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.452605    1.833993   17.442209    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501147    4.434643   17.404022    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.208324    3.189241   19.367652    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.847534    3.158573   19.219147    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.795983    4.395657   10.022558    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.926608    7.150678    9.788599    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.586604    5.797254   11.821770    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.195138    5.736065   11.793080    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876391    4.469033   13.715243    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883037    7.059845   13.710395    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.572356    5.762056   15.575441    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189073    5.765820   15.571488    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884647    4.422150   17.393136    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.880939    7.101689   17.416869    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.581818    5.754850   19.186626    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.181299    5.850346   19.171473    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.057758    4.478590    9.980486    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.147353    7.115171   10.014182    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.766793    5.730960   11.854043    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.112587    4.459766   13.721161    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119638    7.054462   13.700701    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813157    5.756334   15.565657    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120427    4.415602   17.418125    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.104943    7.094503   17.409730    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.827121    5.679541   19.214274    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.561699    7.039429   10.005136    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495458    7.053234   13.715113    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.512081    7.089722   17.410269    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.890576    4.797264   21.148974    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.485989    2.689044    8.057551    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.459605    5.483607    8.186213    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.185119    1.764375   21.041422    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.099789    6.732368   21.192848    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.716378    0.989747    8.048275    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.279168    5.960549    8.216973    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.178244    1.895816   21.022075    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:21:06 -4383.525224  -2.02
iter:   2 17:22:00 -4383.457829  -2.96  -2.48
iter:   3 17:22:53 -4383.277045c -3.70  -2.60
iter:   4 17:23:47 -4383.254964c -4.44  -2.78
iter:   5 17:24:41 -4383.246630c -3.70  -2.90
iter:   6 17:25:35 -4383.241366c -4.27  -3.18
iter:   7 17:26:29 -4383.241114c -4.95  -3.34
iter:   8 17:27:23 -4383.240138c -5.56  -3.44
iter:   9 17:28:17 -4383.240068c -5.26  -3.57
iter:  10 17:29:11 -4383.239650c -5.40  -3.71
iter:  11 17:30:04 -4383.239406c -5.99  -3.91
iter:  12 17:30:57 -4383.239293c -5.89  -4.02c
iter:  13 17:31:51 -4383.239279c -5.67  -4.16c
iter:  14 17:32:44 -4383.239275c -6.82  -4.39c
iter:  15 17:33:37 -4383.239195c -6.42  -4.46c
iter:  16 17:34:30 -4383.239202c -7.06  -4.60c
iter:  17 17:35:23 -4383.239197c -7.49c -4.71c

Converged after 17 iterations.

Dipole moment: (-18.959841, -28.455760, -0.003766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.350933
Potential:     -502.429726
External:        +0.000000
XC:            -4345.085671
Entropy (-ST):   -0.614310
Local:           -0.767578
--------------------------
Free energy:   -4383.546352
Extrapolated:  -4383.239197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.84235    1.88096
  0   324     -0.76943    1.76800
  0   325     -0.61825    1.25386
  0   326     -0.53719    0.85526

  1   323     -0.81681    1.84893
  1   324     -0.73853    1.69674
  1   325     -0.68710    1.53975
  1   326     -0.52975    0.81904


Fermi level: -0.56634

No gap

Forces in eV/Ang:
  0 Cu   -0.04415    0.00938   -0.13325
  1 Cu   -0.05399   -0.01202   -0.04794
  2 Cu   -0.02764   -0.02947    0.05995
  3 Cu   -0.00980   -0.01833   -0.01815
  4 Cu   -0.00462   -0.00268   -0.00735
  5 Cu    0.00821    0.01518   -0.00622
  6 Cu   -0.05118   -0.02775   -0.01484
  7 Cu    0.01947    0.04336    0.03268
  8 Cu   -0.02428   -0.02676    0.00963
  9 Cu    0.06373    0.06017   -0.05338
 10 Cu    0.00953    0.02110    0.02739
 11 Cu    0.01209   -0.03604    0.02071
 12 Cu    0.00714   -0.08808   -0.13297
 13 Cu    0.07565   -0.03643   -0.01892
 14 Cu   -0.00346    0.00547    0.06156
 15 Cu   -0.01335   -0.00484   -0.04262
 16 Cu   -0.00877    0.00797   -0.03434
 17 Cu   -0.02074    0.05336    0.03212
 18 Cu   -0.03482    0.05751   -0.16614
 19 Cu   -0.01305   -0.03494    0.00997
 20 Cu   -0.05231    0.02058   -0.04446
 21 Cu   -0.04331    0.00383    0.01922
 22 Cu   -0.00990   -0.02973    0.00540
 23 Cu   -0.00167    0.01842   -0.01755
 24 Cu   -0.00434    0.02083    0.02778
 25 Cu   -0.01573    0.00186    0.00216
 26 Cu    0.05263   -0.02799   -0.02836
 27 Cu    0.01092    0.02053    0.00258
 28 Cu    0.02397    0.02529    0.04807
 29 Cu   -0.00817   -0.02812    0.01384
 30 Cu   -0.11610   -0.12531    0.19486
 31 Cu   -0.01042    0.04300    0.21019
 32 Cu    0.01164   -0.03693    0.02037
 33 Cu   -0.01225    0.04500    0.02646
 34 Cu   -0.02221   -0.02619   -0.08772
 35 Cu    0.02151    0.01329    0.01197
 36 Cu    0.00584    0.00926   -0.03025
 37 Cu   -0.01104   -0.01277   -0.01404
 38 Cu    0.00885    0.00194    0.00313
 39 Cu   -0.01871   -0.00052   -0.06231
 40 Cu   -0.01839   -0.00274    0.05547
 41 Cu    0.00801   -0.11276    0.12834
 42 Cu    0.02715    0.02300    0.03672
 43 Cu    0.06806   -0.02319    0.08411
 44 Cu    0.04276   -0.01564    0.01995
 45 Cu    0.00041    0.01291   -0.00205
 46 Cu   -0.02871    0.01922   -0.01080
 47 Cu   -0.00849   -0.02348    0.01450
 48 Cu    0.00576    0.02940   -0.01723
 49 Cu   -0.00125   -0.00783   -0.00352
 50 Cu    0.01080    0.07663    0.04545
 51 Cu   -0.00104    0.00920   -0.06380
 52 Cu    0.00291    0.00410    0.01054
 53 Cu    0.01317    0.00521   -0.01521
 54 Cl   -0.13123    0.02949   -0.07557
 55 Cl   -0.04613    0.01392    0.03473
 56 Cl    0.01483   -0.04666   -0.25424
 57 Cl   -0.03270   -0.04504   -0.01812
 58 Cl    0.11851   -0.05083   -0.09939
 59 Cl    0.30363    0.20599    0.25144
 60 Cl   -0.07528   -0.02433   -0.01154
 61 Cl    0.03673    0.04301    0.00027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.834204    1.791873   10.059150    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.589225    0.465546   11.843240    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.174129    0.496374   11.857917    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.871653    1.841919   13.690143    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583474    0.538021   15.549930    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190684    0.522468   15.530559    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.947578    1.843147   17.455664    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.534424    0.515779   19.207089    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.174217    0.485821   19.463498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.527512    3.180785   11.828499    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571744    3.121102   15.531917    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.570920    3.180967   19.259762    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.060753    1.939750   10.022003    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.816165    0.509778   11.839335    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116153    1.824072   13.649634    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801017    0.539136   15.549096    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.121179    1.834097   17.383575    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.821998    0.476657   19.248568    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.455175    1.759484   10.142218    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.413179    4.342744    9.771189    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.151247    3.163024   11.849566    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.784830    3.177876   11.833405    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496111    1.835151   13.678400    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.481163    4.440936   13.721201    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190633    3.127162   15.537387    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806245    3.122153   15.538770    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.441310    1.835209   17.456916    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497927    4.425311   17.398279    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.213406    3.199198   19.396758    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.855306    3.160165   19.208959    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.779574    4.410909    9.995353    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.935836    7.191272    9.797169    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589802    5.801494   11.817703    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198989    5.722640   11.779259    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.872880    4.477142   13.731327    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884379    7.055607   13.715555    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.568664    5.762709   15.592115    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189831    5.768425   15.587348    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.885775    4.415569   17.399135    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.873534    7.104591   17.417559    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.584330    5.752610   19.199004    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196380    5.863290   19.141540    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.032926    4.477798    9.983003    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.174944    7.116358   10.014724    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.756700    5.730522   11.852216    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.111680    4.458627   13.721706    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121789    7.049325   13.703863    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.814221    5.757936   15.569192    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.125345    4.413259   17.416245    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098979    7.102730   17.421381    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.815590    5.672533   19.199391    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.578687    7.016994    9.977757    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491805    7.045655   13.717321    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.520653    7.101109   17.410258    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.815382    4.858863   21.148226    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.469978    2.591071    8.044219    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.461046    5.548807    8.185649    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.212378    1.743476   21.040194    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.179216    6.666754   21.210113    ( 0.0000,  0.0000,  0.0000)
  59 Cl     7.915481    1.008356    8.044875    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.182559    5.990211    8.233344    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.149155    1.915079   21.017110    ( 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 17:36:46 -4383.623058  -2.01
iter:   2 17:37:39 -4383.625135  -2.86  -2.44
iter:   3 17:38:32 -4383.305922c -3.63  -2.51
iter:   4 17:39:25 -4383.288216  -4.41  -2.79
iter:   5 17:40:19 -4383.279981c -3.64  -2.89
iter:   6 17:41:12 -4383.272957c -4.23  -3.18
iter:   7 17:42:05 -4383.273496c -4.89  -3.36
iter:   8 17:43:00 -4383.272115c -5.33  -3.45
iter:   9 17:43:52 -4383.271873c -5.41  -3.61
iter:  10 17:44:45 -4383.271548c -5.46  -3.78
iter:  11 17:45:38 -4383.271574c -5.67  -3.92
iter:  12 17:46:31 -4383.271460c -6.01  -4.06c
iter:  13 17:47:24 -4383.271305c -6.19  -4.30c
iter:  14 17:48:17 -4383.271281c -6.70  -4.37c
iter:  15 17:49:10 -4383.271291c -7.15  -4.45c
iter:  16 17:50:04 -4383.271280c -7.43c -4.53c

Converged after 16 iterations.

Dipole moment: (-16.263687, -28.336150, -0.015341) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +464.389951
Potential:     -501.702517
External:        +0.000000
XC:            -4344.867017
Entropy (-ST):   -0.619619
Local:           -0.781887
--------------------------
Free energy:   -4383.581089
Extrapolated:  -4383.271280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.82977    1.88070
  0   324     -0.75368    1.76094
  0   325     -0.59866    1.21970
  0   326     -0.52258    0.84423

  1   323     -0.80967    1.85606
  1   324     -0.69934    1.62108
  1   325     -0.67022    1.52348
  1   326     -0.54181    0.93918


Fermi level: -0.55399

No gap

Forces in eV/Ang:
  0 Cu   -0.05150   -0.00775   -0.21744
  1 Cu   -0.09780   -0.01606   -0.06047
  2 Cu   -0.03226   -0.03818    0.09668
  3 Cu   -0.01696   -0.03195   -0.01427
  4 Cu   -0.00951   -0.00932   -0.00919
  5 Cu    0.00709    0.02075    0.00740
  6 Cu   -0.10179   -0.04333   -0.03580
  7 Cu    0.03699    0.06228    0.07392
  8 Cu   -0.02435   -0.04708   -0.02717
  9 Cu    0.08089    0.05976   -0.03484
 10 Cu    0.01379    0.04162    0.03691
 11 Cu    0.01934   -0.05118    0.03983
 12 Cu    0.07826   -0.17190   -0.21606
 13 Cu    0.12443   -0.06588   -0.05046
 14 Cu   -0.00766    0.01283    0.10052
 15 Cu   -0.01287   -0.01706   -0.06293
 16 Cu   -0.01273    0.01224   -0.03842
 17 Cu   -0.03075    0.07593    0.05613
 18 Cu   -0.05489    0.12108   -0.32329
 19 Cu   -0.02181   -0.02991    0.04353
 20 Cu   -0.04509    0.00258   -0.05339
 21 Cu   -0.06416    0.00077    0.04677
 22 Cu   -0.00383   -0.04524    0.01729
 23 Cu    0.00329    0.03316   -0.03215
 24 Cu   -0.00451    0.03853    0.04565
 25 Cu   -0.02313    0.01284    0.00517
 26 Cu    0.10001   -0.04328   -0.05767
 27 Cu    0.02025    0.03211    0.01065
 28 Cu    0.02464    0.05514    0.03079
 29 Cu   -0.02316   -0.05461    0.04055
 30 Cu   -0.10979   -0.12900    0.19750
 31 Cu   -0.00946    0.00317    0.23202
 32 Cu    0.00784   -0.06138    0.03472
 33 Cu   -0.02431    0.09036    0.04371
 34 Cu   -0.02419   -0.04720   -0.14127
 35 Cu    0.02367    0.02775    0.01742
 36 Cu    0.01263    0.01319   -0.06327
 37 Cu   -0.01625   -0.01920   -0.04166
 38 Cu    0.00913    0.00789   -0.00200
 39 Cu   -0.03322    0.00624   -0.09943
 40 Cu   -0.02214    0.00150    0.07712
 41 Cu   -0.02247   -0.21494    0.25607
 42 Cu    0.05890    0.08242    0.02757
 43 Cu    0.03988   -0.07360    0.06582
 44 Cu    0.08252   -0.00969    0.03883
 45 Cu   -0.00165    0.01785    0.00012
 46 Cu   -0.03573    0.03066   -0.01614
 47 Cu   -0.01449   -0.03706    0.01700
 48 Cu    0.00736    0.04099   -0.02039
 49 Cu    0.00879   -0.02150   -0.01332
 50 Cu    0.03844    0.14291    0.12422
 51 Cu   -0.03681    0.03498   -0.05136
 52 Cu    0.00465    0.01185    0.01566
 53 Cu    0.02126    0.00896   -0.02779
 54 Cl   -0.11867    0.02444   -0.18316
 55 Cl   -0.04620    0.06341    0.11765
 56 Cl    0.01134   -0.18402   -0.26614
 57 Cl   -0.02069   -0.04616   -0.02791
 58 Cl    0.09800   -0.04214   -0.20378
 59 Cl    0.23672    0.36051    0.49131
 60 Cl   -0.02154   -0.02979   -0.00261
 61 Cl    0.02621    0.04214    0.00251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.820383    1.790122   10.032789    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.589300    0.460651   11.837727    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.163016    0.485057   11.862216    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.867609    1.843907   13.683030    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584821    0.538660   15.549277    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191474    0.524472   15.525856    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.948977    1.841603   17.462417    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.531789    0.520700   19.201851    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.168651    0.476368   19.498464    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.522654    3.186989   11.814596    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572864    3.119616   15.534233    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.575038    3.174219   19.260159    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.049189    1.947423   10.004756    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.827238    0.507957   11.847430    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118235    1.825972   13.650342    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.797253    0.541253   15.545005    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120928    1.834359   17.379512    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.817533    0.483522   19.250047    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.449799    1.759342   10.149076    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.396340    4.311474    9.744288    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.134358    3.167046   11.839799    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.777518    3.181924   11.833753    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.491493    1.834194   13.671732    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.476894    4.440047   13.723870    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188932    3.124455   15.538531    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804288    3.119887   15.537889    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.440843    1.832574   17.463215    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497621    4.420629   17.395572    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.219462    3.210221   19.419083    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.859630    3.158801   19.203124    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.763317    4.420180    9.978596    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.943210    7.213642    9.821561    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.592476    5.800413   11.818456    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200495    5.720401   11.771482    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.868889    4.479192   13.732926    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887231    7.054854   13.721540    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.567026    5.764283   15.598657    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188914    5.768563   15.595238    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887241    4.411229   17.404288    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.864931    7.107769   17.411549    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585154    5.751287   19.215296    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.205017    5.856296   19.139278    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.018673    4.481813    9.987859    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.197469    7.110343   10.019017    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.755900    5.730239   11.854261    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110633    4.458795   13.722661    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120752    7.047648   13.705315    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813747    5.756227   15.572835    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129624    4.414643   17.414371    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.095771    7.107281   17.429208    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810402    5.677743   19.197477    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.588500    7.002080    9.952010    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489237    7.040756   13.720847    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.528494    7.110771   17.408031    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.746783    4.908045   21.134096    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.454751    2.521277    8.040073    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.458056    5.584171    8.174890    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.231842    1.723480   21.039488    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.249088    6.613121   21.207183    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.089449    1.047788    8.076141    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.108266    6.012034    8.247215    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.128795    1.933531   21.016137    ( 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 17:51:26 -4383.528617  -2.24
iter:   2 17:52:19 -4383.391923  -3.30  -2.60
iter:   3 17:53:12 -4383.375734c -4.02  -2.84
iter:   4 17:54:05 -4383.379669c -4.12  -2.90
iter:   5 17:54:59 -4383.357862c -3.90  -2.94
iter:   6 17:55:53 -4383.352396c -4.31  -3.24
iter:   7 17:56:46 -4383.353715c -4.88  -3.45
iter:   8 17:57:39 -4383.351565c -4.91  -3.56
iter:   9 17:58:32 -4383.352259c -5.27  -3.71
iter:  10 17:59:24 -4383.351650c -5.54  -3.84
iter:  11 18:00:18 -4383.351483c -6.37  -3.98
iter:  12 18:01:11 -4383.351396c -6.34  -4.12c
iter:  13 18:02:04 -4383.351383c -6.94  -4.22c
iter:  14 18:02:57 -4383.351360c -6.32  -4.28c
iter:  15 18:03:51 -4383.351339c -7.04  -4.53c
iter:  16 18:04:47 -4383.351342c -7.45c -4.66c

Converged after 16 iterations.

Dipole moment: (-22.201293, -28.185854, -0.015118) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +464.498761
Potential:     -501.798768
External:        +0.000000
XC:            -4344.942777
Entropy (-ST):   -0.622455
Local:           -0.797330
--------------------------
Free energy:   -4383.662569
Extrapolated:  -4383.351342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.79255    1.88034
  0   324     -0.71712    1.76163
  0   325     -0.55258    1.17556
  0   326     -0.48571    0.84434

  1   323     -0.77612    1.86046
  1   324     -0.64675    1.57051
  1   325     -0.61972    1.47236
  1   326     -0.51885    1.00874


Fermi level: -0.51710

No gap

Forces in eV/Ang:
  0 Cu   -0.01777   -0.01899   -0.21568
  1 Cu   -0.06726    0.01177   -0.03303
  2 Cu   -0.00296    0.00642    0.03158
  3 Cu   -0.02140   -0.02923   -0.01060
  4 Cu   -0.01000   -0.00737   -0.00901
  5 Cu    0.00160    0.01861    0.01585
  6 Cu   -0.08073   -0.03039   -0.04541
  7 Cu    0.01586   -0.00535    0.04438
  8 Cu   -0.02037   -0.01789   -0.09047
  9 Cu    0.07257    0.02663   -0.00311
 10 Cu    0.01480    0.04890    0.02413
 11 Cu    0.01075   -0.04215    0.02765
 12 Cu    0.04418   -0.15998   -0.15308
 13 Cu    0.06977   -0.03073   -0.09186
 14 Cu   -0.00953    0.02201    0.08992
 15 Cu   -0.00988   -0.01904   -0.06077
 16 Cu   -0.01302    0.01075   -0.02749
 17 Cu   -0.02003    0.06467    0.04569
 18 Cu   -0.04088    0.02081   -0.19404
 19 Cu   -0.01989    0.02086    0.08244
 20 Cu   -0.02970   -0.03197   -0.06576
 21 Cu   -0.06547   -0.02716    0.03225
 22 Cu   -0.00027   -0.03423    0.00969
 23 Cu   -0.00199    0.02659   -0.04519
 24 Cu   -0.00639    0.03815    0.03500
 25 Cu   -0.02186    0.01928    0.00233
 26 Cu    0.07607   -0.03285   -0.06668
 27 Cu    0.02656    0.04769    0.03449
 28 Cu    0.02738    0.01033   -0.03208
 29 Cu   -0.01671   -0.02454    0.03164
 30 Cu   -0.07302   -0.09340    0.16087
 31 Cu   -0.00894   -0.10395    0.18115
 32 Cu    0.00442   -0.06545    0.05445
 33 Cu   -0.01015    0.08567    0.04734
 34 Cu   -0.01321   -0.05162   -0.14130
 35 Cu    0.01398    0.02184    0.00709
 36 Cu    0.01244    0.00534   -0.08102
 37 Cu   -0.01724   -0.02357   -0.05379
 38 Cu    0.00360    0.02195    0.00179
 39 Cu    0.00277   -0.01323   -0.03251
 40 Cu   -0.01737    0.01128    0.06664
 41 Cu   -0.00940   -0.09042    0.09940
 42 Cu    0.05595    0.09339    0.02319
 43 Cu    0.00204   -0.05747    0.05565
 44 Cu    0.07153    0.00356    0.03609
 45 Cu   -0.00343    0.01073   -0.00058
 46 Cu   -0.02285    0.02717   -0.02067
 47 Cu   -0.01115   -0.02676    0.00596
 48 Cu    0.00401    0.04230    0.00685
 49 Cu    0.02461   -0.03168   -0.02366
 50 Cu    0.02588    0.07659    0.03583
 51 Cu   -0.06358    0.04803    0.01405
 52 Cu    0.00168    0.01706    0.00646
 53 Cu   -0.02624   -0.03490    0.01344
 54 Cl   -0.14278   -0.03290   -0.03105
 55 Cl   -0.02832    0.12784   -0.00337
 56 Cl   -0.04433   -0.18614   -0.18404
 57 Cl    0.00242   -0.03751    0.01865
 58 Cl    0.10530    0.00255   -0.10992
 59 Cl    0.21165    0.37329    0.48373
 60 Cl    0.04896   -0.03860   -0.03606
 61 Cl    0.00639    0.03799    0.03908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.805119    1.788188   10.003678    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.589382    0.455245   11.831638    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.150743    0.472560   11.866963    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.863144    1.846103   13.675174    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586308    0.539366   15.548556    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192347    0.526685   15.520663    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.950522    1.839899   17.469876    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.528879    0.526136   19.196066    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.162504    0.465929   19.537079    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.517288    3.193841   11.799242    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574100    3.117976   15.536791    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.579585    3.166767   19.260597    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.036417    1.955897    9.985710    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.839467    0.505945   11.856371    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120535    1.828070   13.651124    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.793096    0.543591   15.540487    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120651    1.834649   17.375026    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812602    0.491103   19.251680    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.443863    1.759185   10.156650    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.377744    4.276940    9.714579    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.115708    3.171489   11.829013    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.769443    3.186394   11.834136    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486392    1.833137   13.664368    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.472179    4.439065   13.726816    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187054    3.121465   15.539794    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802126    3.117384   15.536916    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.440328    1.829664   17.470170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497284    4.415458   17.392582    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.226149    3.222394   19.443738    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.864406    3.157296   19.196680    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.745364    4.430418    9.960091    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.951355    7.238346    9.848499    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595430    5.799220   11.819288    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202158    5.717927   11.762892    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.864483    4.481456   13.734693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890381    7.054022   13.728151    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.565218    5.766022   15.605882    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187901    5.768717   15.603952    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.888860    4.406436   17.409979    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.855431    7.111278   17.404910    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.586064    5.749825   19.233288    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.214555    5.848573   19.136779    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.002931    4.486248    9.993223    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.222346    7.103699   10.023758    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.755016    5.729926   11.856519    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109476    4.458979   13.723714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119606    7.045795   13.706918    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813225    5.754338   15.576858    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.134350    4.416172   17.412300    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.092227    7.112308   17.437852    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.804673    5.683497   19.195364    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.599336    6.985609    9.923576    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.486402    7.035346   13.724741    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.537153    7.121442   17.405572    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.671023    4.962360   21.118491    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.437936    2.444199    8.035494    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.454754    5.623227    8.163008    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.253337    1.701396   21.038708    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.326253    6.553890   21.203948    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.281572    1.091336    8.110671    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.026218    6.036134    8.262535    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.106310    1.953908   21.015062    ( 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 18:06:10 -4383.600384  -2.13
iter:   2 18:07:03 -4383.438368  -3.20  -2.56
iter:   3 18:07:56 -4383.428384c -3.85  -2.79
iter:   4 18:08:51 -4383.406627c -4.15  -2.81
iter:   5 18:09:44 -4383.388563c -3.72  -2.91
iter:   6 18:10:37 -4383.382030c -4.21  -3.19
iter:   7 18:11:30 -4383.383667c -4.75  -3.39
iter:   8 18:12:23 -4383.381072c -5.06  -3.50
iter:   9 18:13:16 -4383.381596c -5.02  -3.63
iter:  10 18:14:10 -4383.380974c -5.68  -3.84
iter:  11 18:15:03 -4383.380998c -6.11  -4.02c
iter:  12 18:15:57 -4383.380820c -6.25  -4.05c
iter:  13 18:16:51 -4383.380779c -6.51  -4.19c
iter:  14 18:17:44 -4383.380730c -6.14  -4.27c
iter:  15 18:18:37 -4383.380715c -7.10  -4.49c
iter:  16 18:19:31 -4383.380715c -7.06  -4.59c
iter:  17 18:20:24 -4383.380746c -6.78  -4.67c
iter:  18 18:21:17 -4383.380737c -8.23c -4.83c

Converged after 18 iterations.

Dipole moment: (-36.751054, -27.985439, -0.014560) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.453356
Potential:     -502.573111
External:        +0.000000
XC:            -4345.133066
Entropy (-ST):   -0.623571
Local:           -0.816131
--------------------------
Free energy:   -4383.692523
Extrapolated:  -4383.380737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.75673    1.88274
  0   324     -0.67929    1.76194
  0   325     -0.50477    1.12757
  0   326     -0.44782    0.84478

  1   323     -0.73947    1.86218
  1   324     -0.60140    1.54511
  1   325     -0.56702    1.41322
  1   326     -0.48683    1.03853


Fermi level: -0.47912

No gap

Forces in eV/Ang:
  0 Cu    0.08751    0.01029   -0.12500
  1 Cu   -0.03072    0.05054    0.01154
  2 Cu    0.03572    0.05490   -0.02693
  3 Cu   -0.02319   -0.02524   -0.00936
  4 Cu   -0.00948   -0.00578   -0.00331
  5 Cu   -0.00470    0.01706    0.02851
  6 Cu   -0.05840   -0.01491   -0.06014
  7 Cu   -0.00642   -0.07761    0.01249
  8 Cu   -0.01486    0.00811   -0.15171
  9 Cu    0.06203   -0.01143    0.03444
 10 Cu    0.01736    0.05750    0.01147
 11 Cu    0.00223   -0.03160    0.01257
 12 Cu    0.02339   -0.15597   -0.09762
 13 Cu    0.00716    0.01104   -0.13319
 14 Cu   -0.01236    0.03376    0.07843
 15 Cu   -0.00696   -0.02104   -0.05477
 16 Cu   -0.01326    0.00840   -0.01039
 17 Cu   -0.00873    0.05259    0.03334
 18 Cu   -0.01409   -0.07881   -0.05383
 19 Cu   -0.01566    0.07565    0.12166
 20 Cu   -0.00817   -0.07045   -0.07286
 21 Cu   -0.06992   -0.05719    0.02056
 22 Cu    0.00240   -0.02224   -0.00192
 23 Cu   -0.00668    0.01958   -0.05838
 24 Cu   -0.00829    0.03802    0.02615
 25 Cu   -0.02146    0.02767    0.00265
 26 Cu    0.05080   -0.01964   -0.07989
 27 Cu    0.03120    0.06321    0.06092
 28 Cu    0.02979   -0.03395   -0.09528
 29 Cu   -0.01164    0.00720    0.02246
 30 Cu   -0.03299   -0.04992    0.12530
 31 Cu   -0.01655   -0.22938    0.11115
 32 Cu    0.00112   -0.07437    0.07656
 33 Cu    0.00459    0.07923    0.05325
 34 Cu   -0.00016   -0.05954   -0.13831
 35 Cu    0.00303    0.01534   -0.00272
 36 Cu    0.01252   -0.00452   -0.09581
 37 Cu   -0.01793   -0.02925   -0.06424
 38 Cu   -0.00059    0.03817    0.00611
 39 Cu    0.03962   -0.03310    0.03837
 40 Cu   -0.01310    0.02181    0.06359
 41 Cu    0.01409    0.03330   -0.06490
 42 Cu    0.05110    0.10321    0.01588
 43 Cu   -0.04986   -0.04087    0.03732
 44 Cu    0.06066    0.02105    0.03745
 45 Cu   -0.00657    0.00066   -0.00128
 46 Cu   -0.00984    0.02448   -0.02600
 47 Cu   -0.00812   -0.01552   -0.00384
 48 Cu   -0.00008    0.04376    0.03447
 49 Cu    0.04321   -0.04392   -0.03454
 50 Cu    0.00951    0.01599   -0.04769
 51 Cu   -0.14481    0.09707    0.14700
 52 Cu   -0.00026    0.02337   -0.00597
 53 Cu   -0.07696   -0.08324    0.05969
 54 Cl   -0.18065   -0.08559    0.10932
 55 Cl    0.00438    0.18999   -0.11473
 56 Cl   -0.11492   -0.17082   -0.10856
 57 Cl    0.02607   -0.02877    0.06819
 58 Cl    0.12126    0.04093   -0.03542
 59 Cl    0.08353    0.34223    0.36838
 60 Cl    0.19529   -0.08527   -0.13790
 61 Cl   -0.01401    0.03281    0.07650

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.812640    1.793187    9.970540    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.580883    0.467271   11.832240    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.154016    0.480337   11.862740    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.861990    1.842649   13.675048    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584736    0.536837   15.547204    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192016    0.529254   15.523632    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.937053    1.837106   17.456361    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.532323    0.521001   19.198452    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.159020    0.468272   19.498796    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.524741    3.187792   11.796010    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578228    3.128680   15.541778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.580367    3.163488   19.256143    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.050109    1.940077    9.971432    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.844692    0.508277   11.845881    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120058    1.834959   13.670616    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.791528    0.539163   15.529461    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117689    1.835931   17.365928    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809930    0.500745   19.252202    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.438152    1.757703   10.110085    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.379884    4.296919    9.741476    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.116031    3.162860   11.815699    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.762609    3.173676   11.835391    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.483314    1.830255   13.667105    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.472499    4.441716   13.718914    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185595    3.130089   15.545593    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.797361    3.122721   15.536900    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.452968    1.826541   17.454031    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500486    4.424451   17.400549    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.230686    3.209104   19.432192    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.859348    3.159146   19.198895    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.745475    4.421226    9.984507    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.946200    7.198780    9.905018    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.595619    5.785989   11.839952    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204822    5.732992   11.776220    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.864150    4.469141   13.712406    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.894121    7.059503   13.729964    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.568787    5.766304   15.588474    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183970    5.762691   15.592005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.891518    4.414171   17.414968    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.858639    7.103440   17.406557    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.583137    5.752644   19.248718    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.213519    5.834121   19.165397    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.018186    4.482847   10.005803    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.215787    7.092594   10.036297    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.766958    5.732594   11.863093    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108229    4.458075   13.723387    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113208    7.051958   13.703930    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810428    5.750712   15.575787    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.134067    4.426515   17.412555    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.100041    7.105079   17.429420    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809129    5.696666   19.197529    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.579457    7.005064    9.932968    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.488105    7.040305   13.725940    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.525874    7.110280   17.406258    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.663213    4.920443   21.122235    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.442269    2.513518    8.029789    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.400485    5.609066    8.136883    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.208276    1.704307   21.047401    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.322295    6.585183   21.173175    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.253260    1.102090    8.173339    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.109514    6.004080    8.249326    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.155400    1.954519   21.029504    ( 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 18:22:39 -4384.088439  -2.07
iter:   2 18:23:32 -4384.072295  -2.78  -2.37
iter:   3 18:24:24 -4383.583029  -3.43  -2.40
iter:   4 18:25:17 -4383.506759  -3.10  -2.68
iter:   5 18:26:09 -4383.488739c -4.25  -3.04
iter:   6 18:27:02 -4383.481944c -4.44  -3.14
iter:   7 18:27:55 -4383.483813c -4.16  -3.22
iter:   8 18:28:47 -4383.482521c -5.07  -3.42
iter:   9 18:29:41 -4383.478297c -4.66  -3.50
iter:  10 18:30:34 -4383.477921c -5.55  -3.66
iter:  11 18:31:27 -4383.477841c -5.52  -3.79
iter:  12 18:32:20 -4383.477613c -5.92  -3.97
iter:  13 18:33:13 -4383.477570c -6.14  -4.09c
iter:  14 18:34:06 -4383.477523c -6.28  -4.19c
iter:  15 18:34:59 -4383.477533c -7.24  -4.50c
iter:  16 18:35:52 -4383.477552c -7.20  -4.54c
iter:  17 18:36:45 -4383.477542c -7.79c -4.61c

Converged after 17 iterations.

Dipole moment: (-36.288536, -28.253514, -0.010708) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.133999
Potential:     -502.329825
External:        +0.000000
XC:            -4345.167780
Entropy (-ST):   -0.624791
Local:           -0.801541
--------------------------
Free energy:   -4383.789938
Extrapolated:  -4383.477542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.74565    1.87255
  0   324     -0.68685    1.78169
  0   325     -0.50233    1.12641
  0   326     -0.44857    0.85924

  1   323     -0.74012    1.86581
  1   324     -0.59896    1.54431
  1   325     -0.55393    1.36715
  1   326     -0.46947    0.96283


Fermi level: -0.47691

No gap

Forces in eV/Ang:
  0 Cu    0.16283    0.02639    0.05412
  1 Cu    0.04891    0.08996    0.05489
  2 Cu    0.03753    0.08018   -0.07653
  3 Cu   -0.00965   -0.01253    0.01014
  4 Cu   -0.00365    0.00329    0.01531
  5 Cu   -0.01985   -0.00027    0.03733
  6 Cu    0.01721   -0.00720   -0.02267
  7 Cu   -0.03238   -0.08396   -0.00714
  8 Cu   -0.01350    0.06208   -0.14929
  9 Cu   -0.02542   -0.08264    0.08739
 10 Cu    0.00624    0.03208   -0.00863
 11 Cu   -0.00493   -0.02327    0.01458
 12 Cu   -0.16883   -0.03353    0.12989
 13 Cu   -0.07288    0.04694   -0.08201
 14 Cu   -0.02239    0.01830   -0.00831
 15 Cu    0.00764   -0.00980   -0.00167
 16 Cu   -0.00797   -0.00037    0.02410
 17 Cu    0.00967    0.01839    0.01359
 18 Cu    0.02240   -0.14777    0.13921
 19 Cu   -0.00277    0.12089    0.09828
 20 Cu    0.03185   -0.07422   -0.03737
 21 Cu   -0.01038   -0.06151   -0.03762
 22 Cu    0.00439    0.01154    0.00404
 23 Cu   -0.01517   -0.01092   -0.04761
 24 Cu   -0.00158    0.01733   -0.00697
 25 Cu   -0.01181    0.02183    0.00476
 26 Cu   -0.02707    0.00603   -0.03535
 27 Cu    0.01440    0.03783    0.03675
 28 Cu    0.01624   -0.06595   -0.10022
 29 Cu    0.01164    0.04048   -0.00281
 30 Cu    0.06765    0.06696   -0.04272
 31 Cu   -0.03504   -0.29882   -0.03414
 32 Cu   -0.01892   -0.00223    0.04856
 33 Cu    0.03581   -0.00293    0.03327
 34 Cu    0.02536   -0.03132   -0.04646
 35 Cu   -0.01931   -0.00420   -0.03476
 36 Cu    0.00681   -0.01439   -0.05988
 37 Cu   -0.00439   -0.02426   -0.05040
 38 Cu   -0.02276    0.03567    0.00443
 39 Cu    0.03160   -0.02465    0.06388
 40 Cu    0.00444    0.02152    0.02406
 41 Cu    0.02277    0.12063   -0.16089
 42 Cu   -0.01281    0.07401   -0.01742
 43 Cu   -0.08003   -0.00538    0.01918
 44 Cu   -0.00831    0.00922   -0.01317
 45 Cu   -0.01154   -0.00970   -0.00251
 46 Cu    0.01194    0.00973   -0.02253
 47 Cu   -0.00223    0.01449   -0.01619
 48 Cu    0.01709    0.00879    0.04574
 49 Cu    0.03359   -0.02195   -0.03594
 50 Cu   -0.03854   -0.10812   -0.18211
 51 Cu    0.01820   -0.03402    0.06897
 52 Cu    0.00931    0.02765   -0.01484
 53 Cu   -0.06120   -0.07489    0.04477
 54 Cl   -0.17605   -0.08130    0.16701
 55 Cl    0.01367    0.18177   -0.21016
 56 Cl   -0.10460   -0.11506    0.09270
 57 Cl    0.05029   -0.03908    0.04500
 58 Cl    0.14889    0.08052    0.15826
 59 Cl    0.16762    0.21494   -0.04998
 60 Cl    0.02374   -0.02811    0.01102
 61 Cl   -0.04321    0.03570    0.06172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.831424    1.797104    9.951085    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.580886    0.480785   11.835862    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.155916    0.488682   11.856387    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.858277    1.838884   13.673885    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583649    0.536379   15.547989    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189809    0.531610   15.528397    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.931383    1.833070   17.449078    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.528924    0.511868   19.201586    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.153492    0.471235   19.479150    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.527198    3.180731   11.798899    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581328    3.137853   15.543958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.581839    3.154302   19.260905    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.031984    1.927794    9.971525    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.844584    0.512191   11.830099    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116864    1.840583   13.680473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.790425    0.536437   15.521342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115171    1.837091   17.363798    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808452    0.512083   19.259082    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.435002    1.741229   10.106162    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.373985    4.307338    9.757233    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.112248    3.151334   11.800810    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.753800    3.162412   11.832724    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.481661    1.828459   13.667038    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.469326    4.442318   13.709404    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184140    3.136042   15.548756    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.792716    3.127213   15.537238    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.457220    1.823721   17.443039    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504335    4.432647   17.407686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.237361    3.203449   19.422434    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.859903    3.161394   19.201172    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.741034    4.419679    9.997465    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.941535    7.151485    9.926566    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594615    5.777356   11.853621    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209803    5.740755   11.784385    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.865272    4.459456   13.693064    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.894552    7.061610   13.728814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570896    5.765271   15.573955    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.181072    5.756686   15.582166    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890142    4.420303   17.417746    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.860417    7.099177   17.409993    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582546    5.756066   19.264776    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.217822    5.835421   19.159799    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.019688    4.497762   10.008929    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.212007    7.084734   10.045916    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.772701    5.734427   11.866479    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105674    4.457495   13.723960    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111015    7.056033   13.699862    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808590    5.749318   15.575197    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.137849    4.432837   17.417391    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.106401    7.099945   17.423638    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.805412    5.694680   19.180516    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.575018    7.004769    9.938583    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489185    7.044535   13.726188    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.517044    7.099562   17.411300    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.608656    4.917061   21.133765    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.438136    2.535851    8.002527    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.374947    5.595865    8.122032    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.211801    1.690970   21.053620    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.369049    6.583446   21.174978    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.333643    1.163978    8.218754    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.110274    5.998004    8.247579    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.153724    1.967683   21.040495    ( 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 18:38:07 -4384.425612  -2.27
iter:   2 18:39:00 -4384.510930  -2.59  -2.30
iter:   3 18:39:53 -4383.599443  -3.27  -2.30
iter:   4 18:40:47 -4383.560241  -3.49  -2.81
iter:   5 18:41:41 -4383.547013c -4.40  -3.03
iter:   6 18:42:35 -4383.544347c -4.61  -3.21
iter:   7 18:43:29 -4383.542802c -4.29  -3.32
iter:   8 18:44:22 -4383.543511c -5.21  -3.58
iter:   9 18:45:16 -4383.540732c -4.94  -3.64
iter:  10 18:46:10 -4383.540485c -5.71  -3.72
iter:  11 18:47:03 -4383.540163c -5.51  -3.77
iter:  12 18:47:57 -4383.540016c -6.18  -4.03c
iter:  13 18:48:52 -4383.539970c -6.46  -4.17c
iter:  14 18:49:45 -4383.539975c -6.40  -4.25c
iter:  15 18:50:38 -4383.539934c -6.70  -4.36c
iter:  16 18:51:32 -4383.539930c -7.38  -4.72c
iter:  17 18:52:25 -4383.539935c -7.46c -4.77c

Converged after 17 iterations.

Dipole moment: (-41.638946, -28.476063, -0.017949) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +463.528743
Potential:     -501.063672
External:        +0.000000
XC:            -4344.886686
Entropy (-ST):   -0.626388
Local:           -0.805126
--------------------------
Free energy:   -4383.853129
Extrapolated:  -4383.539935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.76205    1.87046
  0   324     -0.70863    1.78865
  0   325     -0.51708    1.10966
  0   326     -0.46651    0.85823

  1   323     -0.75902    1.86673
  1   324     -0.61275    1.52878
  1   325     -0.56085    1.31756
  1   326     -0.47963    0.92301


Fermi level: -0.49506

No gap

Forces in eV/Ang:
  0 Cu    0.25628    0.09544    0.26877
  1 Cu    0.03250    0.05051    0.01067
  2 Cu    0.00459    0.02990   -0.02738
  3 Cu    0.01546    0.00568    0.03237
  4 Cu   -0.00910   -0.00215    0.01906
  5 Cu   -0.02112   -0.02255    0.02201
  6 Cu    0.02790    0.00863    0.00410
  7 Cu   -0.02825   -0.03227    0.00482
  8 Cu    0.00543    0.02376   -0.10305
  9 Cu   -0.09292   -0.09490    0.05668
 10 Cu   -0.00783   -0.00078   -0.02077
 11 Cu    0.01121   -0.00927    0.01078
 12 Cu   -0.12891   -0.01536    0.14544
 13 Cu   -0.04334   -0.00121    0.02634
 14 Cu   -0.02561   -0.00466   -0.05254
 15 Cu    0.01811   -0.00177    0.03691
 16 Cu   -0.00028   -0.00430    0.03399
 17 Cu   -0.01076   -0.00454   -0.00131
 18 Cu    0.04897    0.02766   -0.13409
 19 Cu    0.01398    0.04422    0.04084
 20 Cu    0.04884   -0.03677    0.02017
 21 Cu    0.03632    0.00105   -0.04460
 22 Cu   -0.00794    0.02670    0.01675
 23 Cu   -0.00541   -0.02987   -0.02365
 24 Cu    0.00102    0.00366   -0.03130
 25 Cu    0.00084    0.01815    0.01159
 26 Cu   -0.04084    0.02632    0.00318
 27 Cu   -0.02118   -0.03034   -0.03225
 28 Cu   -0.00607   -0.03038   -0.06227
 29 Cu    0.01096    0.02550    0.00241
 30 Cu    0.09968    0.09891   -0.10059
 31 Cu   -0.02573   -0.20994   -0.05309
 32 Cu   -0.03245    0.03066    0.02282
 33 Cu    0.03222   -0.04352    0.02573
 34 Cu    0.03532   -0.01139    0.02877
 35 Cu   -0.02132   -0.00177   -0.06083
 36 Cu    0.00462   -0.01262   -0.01926
 37 Cu    0.00359   -0.00467   -0.03590
 38 Cu   -0.02766    0.01471    0.01315
 39 Cu   -0.01800   -0.00407    0.03148
 40 Cu    0.00846    0.01515    0.06338
 41 Cu   -0.03456   -0.00681    0.06149
 42 Cu   -0.03136   -0.03479   -0.00594
 43 Cu   -0.07668   -0.00333   -0.02216
 44 Cu   -0.03658    0.00016   -0.01260
 45 Cu   -0.01976   -0.01749   -0.01520
 46 Cu    0.01285    0.00883   -0.01495
 47 Cu    0.00070    0.02989   -0.02960
 48 Cu    0.04260   -0.02668    0.01518
 49 Cu    0.02882    0.00020   -0.01744
 50 Cu    0.00725    0.00008    0.04333
 51 Cu    0.03429   -0.03990    0.05957
 52 Cu    0.01644    0.02428   -0.01953
 53 Cu   -0.01158   -0.01291   -0.02783
 54 Cl   -0.13005   -0.01022   -0.06869
 55 Cl    0.03206    0.11751    0.08551
 56 Cl   -0.10637   -0.02679    0.16489
 57 Cl    0.04582   -0.05470    0.00295
 58 Cl    0.11264    0.02485   -0.06033
 59 Cl   -0.01121    0.04719   -0.35893
 60 Cl    0.00974   -0.00796    0.03680
 61 Cl   -0.04040    0.04691    0.01689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.886077    1.812432    9.981770    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.580102    0.501489   11.842219    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.166455    0.507245   11.849244    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.860322    1.833093   13.682927    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580046    0.534777   15.550990    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185227    0.529886   15.539301    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.924319    1.829971   17.436040    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.527030    0.500245   19.213755    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.153596    0.483047   19.418720    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.526010    3.160951   11.818447    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582437    3.148198   15.542904    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.581232    3.149600   19.268177    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.015800    1.904097    9.997429    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.835089    0.513672   11.811724    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108996    1.843079   13.685925    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794595    0.531376   15.520127    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.112786    1.837885   17.367904    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.809110    0.517785   19.266104    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.440155    1.737589   10.066084    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.385788    4.348694    9.801557    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.128536    3.134849   11.798287    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.755755    3.149796   11.826675    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.483453    1.828891   13.676313    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.470299    4.441619   13.695390    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184568    3.145582   15.548687    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.789843    3.135457   15.539880    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.460748    1.824896   17.426315    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.506035    4.441379   17.412094    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.237437    3.187881   19.388664    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.856685    3.164585   19.210921    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.758613    4.413914   10.022782    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.927025    7.068602    9.924130    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.587840    5.772836   11.867595    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.215064    5.747711   11.803217    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.872850    4.446503   13.673367    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890956    7.065064   13.716102    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575276    5.762181   15.551350    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.179328    5.750314   15.561019    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884856    4.431172   17.416332    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.865811    7.092926   17.416468    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.581356    5.761633   19.272864    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.207861    5.831269   19.177735    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.033177    4.504787   10.007227    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.181725    7.080738   10.050644    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.777242    5.735218   11.867286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.102278    4.455800   13.721940    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109824    7.063352   13.692928    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806934    5.751523   15.568812    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.142241    4.435210   17.423402    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117797    7.090845   17.409003    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809721    5.694743   19.179624    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.567043    7.013890    9.969170    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494777    7.055882   13.721857    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503102    7.081506   17.412013    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.609320    4.868938   21.138705    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.450009    2.635055    8.000066    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.347354    5.542901    8.125477    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.199977    1.690363   21.056931    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.358581    6.633102   21.163134    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.246909    1.196043    8.204012    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.177268    5.971230    8.239558    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.168651    1.968458   21.051223    ( 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 18:53:48 -4384.349946  -1.92
iter:   2 18:54:41 -4384.132954  -2.69  -2.31
iter:   3 18:55:33 -4383.666883  -3.40  -2.44
iter:   4 18:56:26 -4383.590194  -3.65  -2.66
iter:   5 18:57:18 -4383.577822c -3.61  -2.87
iter:   6 18:58:12 -4383.567088c -4.04  -3.12
iter:   7 18:59:07 -4383.569077c -4.66  -3.32
iter:   8 19:00:00 -4383.566112c -4.79  -3.42
iter:   9 19:00:54 -4383.566180c -5.54  -3.56
iter:  10 19:01:47 -4383.565533c -5.11  -3.63
iter:  11 19:02:40 -4383.565108c -5.78  -3.78
iter:  12 19:03:33 -4383.564954c -5.34  -3.94
iter:  13 19:04:26 -4383.564848c -6.40  -4.25c
iter:  14 19:05:22 -4383.564773c -6.51  -4.33c
iter:  15 19:06:16 -4383.564782c -7.15  -4.43c
iter:  16 19:07:10 -4383.564763c -7.23  -4.47c
iter:  17 19:08:04 -4383.564764c -7.74c -4.63c

Converged after 17 iterations.

Dipole moment: (-34.280844, -28.744791, 0.001945) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +462.482978
Potential:     -500.230170
External:        +0.000000
XC:            -4344.712221
Entropy (-ST):   -0.626632
Local:           -0.792034
--------------------------
Free energy:   -4383.878080
Extrapolated:  -4383.564764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.78745    1.86426
  0   324     -0.74475    1.79922
  0   325     -0.55312    1.13743
  0   326     -0.49693    0.85833

  1   323     -0.79052    1.86811
  1   324     -0.64985    1.55249
  1   325     -0.58669    1.29694
  1   326     -0.49923    0.86960


Fermi level: -0.52546

No gap

Forces in eV/Ang:
  0 Cu   -0.19981   -0.06739   -0.10012
  1 Cu   -0.00731   -0.05636   -0.07118
  2 Cu    0.00799   -0.03134    0.02218
  3 Cu    0.02509    0.01971    0.04540
  4 Cu   -0.02045   -0.00737    0.00352
  5 Cu    0.00112   -0.02602   -0.00804
  6 Cu    0.00823    0.02599    0.03130
  7 Cu   -0.01728    0.00782   -0.01552
  8 Cu    0.01374   -0.00848   -0.03063
  9 Cu   -0.07617   -0.01190   -0.03268
 10 Cu   -0.02348   -0.04490   -0.02316
 11 Cu    0.01781    0.00753   -0.00113
 12 Cu    0.05020   -0.02415    0.02879
 13 Cu   -0.02527   -0.05754    0.08725
 14 Cu   -0.01593   -0.03065   -0.04624
 15 Cu    0.01304    0.01390    0.04866
 16 Cu    0.00833   -0.00435    0.03002
 17 Cu   -0.02902   -0.01668   -0.01988
 18 Cu    0.06556    0.08222   -0.15013
 19 Cu    0.02870   -0.02466   -0.01272
 20 Cu    0.05786    0.04363    0.09906
 21 Cu    0.03556    0.05073   -0.01116
 22 Cu   -0.01148    0.02579    0.02886
 23 Cu    0.02020   -0.03537    0.01992
 24 Cu   -0.00318   -0.02119   -0.02762
 25 Cu    0.02054   -0.00127    0.01020
 26 Cu   -0.02289    0.02836    0.04394
 27 Cu   -0.03253   -0.05436   -0.05832
 28 Cu   -0.01594   -0.00456   -0.00848
 29 Cu    0.01375    0.01877   -0.01282
 30 Cu    0.03954    0.00883   -0.02613
 31 Cu    0.00981    0.06636   -0.00290
 32 Cu   -0.03442    0.02038   -0.02934
 33 Cu    0.00486   -0.05045    0.01000
 34 Cu    0.01069    0.01432    0.08392
 35 Cu    0.00339    0.00609   -0.04097
 36 Cu   -0.00199   -0.00140    0.02847
 37 Cu    0.00580    0.02797   -0.00128
 38 Cu   -0.01409   -0.01148    0.01285
 39 Cu   -0.04352    0.00755    0.00077
 40 Cu    0.00051   -0.00061    0.06072
 41 Cu   -0.01078   -0.04691    0.09054
 42 Cu   -0.01322   -0.13422    0.01812
 43 Cu   -0.00323    0.03808   -0.02169
 44 Cu   -0.04344   -0.01729    0.00100
 45 Cu   -0.01734   -0.01330   -0.01707
 46 Cu   -0.00182    0.00734    0.01324
 47 Cu    0.01007    0.01896   -0.02478
 48 Cu    0.02866   -0.03698   -0.00725
 49 Cu    0.00543    0.01277    0.01631
 50 Cu    0.00216    0.03721    0.09768
 51 Cu    0.02155    0.00925   -0.00648
 52 Cu    0.00782    0.00411   -0.01087
 53 Cu    0.01855    0.02706   -0.05183
 54 Cl   -0.10739    0.03009   -0.11691
 55 Cl    0.04140    0.04694    0.14838
 56 Cl   -0.08343    0.06576    0.06086
 57 Cl    0.02544   -0.07164   -0.01767
 58 Cl    0.09598   -0.01456   -0.11650
 59 Cl    0.24235    0.07207   -0.01598
 60 Cl   -0.05424    0.01329    0.03722
 61 Cl   -0.01938    0.06392   -0.02281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.887066    1.816373    9.971503    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.583525    0.502948   11.837262    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.162288    0.504191   11.846504    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.860080    1.835722   13.683369    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578601    0.534277   15.552371    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183824    0.528330   15.538260    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.927021    1.831666   17.439396    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.521407    0.497686   19.208696    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.150164    0.479690   19.422158    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.514540    3.156101   11.810744    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582087    3.146757   15.542062    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.585899    3.143326   19.268193    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.999514    1.898760    9.992845    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.834301    0.511954   11.821013    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.106913    1.843850   13.683134    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794007    0.532886   15.521303    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.112434    1.837592   17.368063    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.803154    0.523805   19.265967    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.445385    1.737810   10.050512    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.378698    4.335368    9.792423    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.124101    3.134802   11.795011    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.753004    3.151786   11.822382    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.478236    1.832092   13.674742    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.468053    4.436241   13.694161    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182734    3.144258   15.546077    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.788944    3.136610   15.540868    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.456429    1.827250   17.429729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502619    4.435240   17.406798    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.241522    3.187025   19.394387    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.860801    3.168360   19.206734    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.756605    4.424380   10.012285    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.928633    7.060348    9.947106    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585041    5.771780   11.873812    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.220877    5.741474   11.804148    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.873867    4.444970   13.677512    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.891962    7.065519   13.712673    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575063    5.761639   15.552200    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.178444    5.750233   15.561089    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883346    4.431330   17.423167    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.858589    7.091758   17.418974    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582072    5.762949   19.296500    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.212999    5.827617   19.182563    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.022694    4.496116   10.013930    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.188878    7.077883   10.053592    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.772250    5.735031   11.868898    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.098382    4.452992   13.720154    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109032    7.064643   13.692728    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806921    5.753812   15.566798    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.150340    4.434376   17.423660    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120589    7.092647   17.411530    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.805522    5.699590   19.181384    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.571511    7.006789    9.962380    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495109    7.056071   13.721552    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503375    7.083344   17.407622    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.538924    4.891362   21.126213    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.446538    2.618171    8.003956    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.314703    5.572101    8.126705    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.207212    1.668334   21.058533    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.423974    6.606239   21.147961    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.378543    1.233717    8.212505    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.147612    5.976894    8.248217    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.162781    1.989488   21.054188    ( 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 19:09:27 -4383.801779  -2.47
iter:   2 19:10:21 -4383.747886  -3.26  -2.62
iter:   3 19:11:14 -4383.646918c -3.84  -2.70
iter:   4 19:12:07 -4383.620797c -4.52  -2.90
iter:   5 19:13:00 -4383.615288c -3.83  -3.08
iter:   6 19:13:53 -4383.611772c -4.36  -3.35
iter:   7 19:14:46 -4383.611784c -5.06  -3.53
iter:   8 19:15:39 -4383.610849c -5.94  -3.68
iter:   9 19:16:33 -4383.610185c -5.02  -3.76
iter:  10 19:17:26 -4383.610405c -5.72  -3.88
iter:  11 19:18:19 -4383.609937c -5.86  -4.02c
iter:  12 19:19:12 -4383.609895c -6.57  -4.22c
iter:  13 19:20:05 -4383.609860c -6.59  -4.28c
iter:  14 19:20:58 -4383.609868c -7.09  -4.47c
iter:  15 19:21:51 -4383.609871c -7.31  -4.56c
iter:  16 19:22:44 -4383.609864c -7.66c -4.66c

Converged after 16 iterations.

Dipole moment: (-45.192258, -28.855348, 0.008061) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +463.302856
Potential:     -500.920435
External:        +0.000000
XC:            -4344.888782
Entropy (-ST):   -0.628936
Local:           -0.789034
--------------------------
Free energy:   -4383.924332
Extrapolated:  -4383.609864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.76230    1.86163
  0   324     -0.72397    1.80333
  0   325     -0.52472    1.11124
  0   326     -0.47632    0.87042

  1   323     -0.76428    1.86415
  1   324     -0.61902    1.52500
  1   325     -0.55226    1.24435
  1   326     -0.47802    0.87881


Fermi level: -0.50238

No gap

Forces in eV/Ang:
  0 Cu   -0.06078   -0.00000    0.07523
  1 Cu   -0.02379   -0.06816   -0.05934
  2 Cu    0.04149    0.00109    0.00547
  3 Cu    0.00589    0.00451    0.02311
  4 Cu   -0.02081   -0.00484   -0.00662
  5 Cu    0.00780   -0.01394   -0.00652
  6 Cu   -0.00795    0.01864    0.01771
  7 Cu   -0.01050    0.00198   -0.01819
  8 Cu    0.00296    0.00948   -0.04852
  9 Cu   -0.00871    0.01917   -0.02905
 10 Cu   -0.02429   -0.04618   -0.01928
 11 Cu    0.01442    0.00263    0.01107
 12 Cu    0.19771   -0.10563   -0.08934
 13 Cu   -0.03967   -0.02604    0.03687
 14 Cu   -0.01131   -0.03847   -0.02982
 15 Cu    0.00765    0.01617    0.02987
 16 Cu    0.00810   -0.00375    0.02500
 17 Cu   -0.02773   -0.00551   -0.00889
 18 Cu    0.04291   -0.02061    0.06639
 19 Cu    0.03100    0.01107    0.01688
 20 Cu    0.03679    0.02486    0.07227
 21 Cu    0.00046    0.02512    0.01174
 22 Cu    0.00664    0.00407    0.02899
 23 Cu    0.02894   -0.01189    0.03581
 24 Cu   -0.00674   -0.01908   -0.01134
 25 Cu    0.02506   -0.00999    0.00912
 26 Cu   -0.00787    0.01206    0.03126
 27 Cu   -0.01066   -0.00529   -0.02261
 28 Cu   -0.01060   -0.01231   -0.02297
 29 Cu    0.01212    0.02227   -0.01646
 30 Cu    0.00404   -0.05809    0.05121
 31 Cu   -0.00317    0.11519    0.00533
 32 Cu   -0.03149   -0.01857   -0.03572
 33 Cu   -0.01865   -0.04305    0.00625
 34 Cu   -0.01408    0.02259    0.05515
 35 Cu    0.00732    0.00110   -0.02089
 36 Cu   -0.00350    0.00048    0.02218
 37 Cu    0.00338    0.02909   -0.00152
 38 Cu   -0.00311   -0.00533   -0.00219
 39 Cu   -0.02219   -0.00871    0.00281
 40 Cu   -0.00519   -0.00565    0.05719
 41 Cu    0.01826   -0.01668    0.01088
 42 Cu    0.00940   -0.09461    0.00104
 43 Cu   -0.00452    0.03289   -0.01687
 44 Cu   -0.01332   -0.01141   -0.00515
 45 Cu   -0.00391   -0.00210   -0.01030
 46 Cu    0.00142    0.00191    0.02225
 47 Cu    0.01267    0.00209   -0.01691
 48 Cu   -0.00232   -0.00766    0.00731
 49 Cu   -0.01278   -0.00227    0.02206
 50 Cu   -0.02883   -0.01572   -0.01017
 51 Cu   -0.00356    0.01795   -0.00669
 52 Cu   -0.00746    0.00077   -0.00846
 53 Cu    0.00946    0.00263   -0.01817
 54 Cl   -0.13685    0.01604   -0.06357
 55 Cl    0.02723    0.11519   -0.03869
 56 Cl   -0.04180    0.07911    0.00066
 57 Cl    0.04469   -0.05784   -0.01569
 58 Cl    0.13775    0.01177   -0.03319
 59 Cl   -0.04829    0.05040   -0.09653
 60 Cl   -0.05244    0.01271    0.03726
 61 Cl   -0.03655    0.04936   -0.02499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.884141    1.819777    9.978983    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.583371    0.495525   11.827412    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.164887    0.502843   11.844977    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.860191    1.837913   13.686001    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575261    0.533565   15.552457    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183798    0.525709   15.536898    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.928369    1.835005   17.444196    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.515948    0.495739   19.203098    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.148261    0.478650   19.420257    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.505886    3.155050   11.803658    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578815    3.140033   15.538841    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.590479    3.139219   19.270283    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.012705    1.882416    9.979345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.828445    0.508302   11.830453    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.104214    1.839577   13.676770    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794547    0.535946   15.525818    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113282    1.836923   17.371997    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.796234    0.527034   19.265312    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.453885    1.733159   10.054881    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.377053    4.327725    9.787691    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.125466    3.137023   11.801581    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.750851    3.156034   11.821165    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.476059    1.834580   13.676792    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.469906    4.431458   13.697869    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180733    3.140807   15.542837    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.791528    3.135961   15.542572    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.452110    1.830149   17.436198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499401    4.431002   17.401011    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.242955    3.185520   19.394937    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.865434    3.173405   19.202017    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.755971    4.425641   10.009095    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.929419    7.068653    9.957961    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579361    5.769099   11.872626    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.222158    5.731760   11.804673    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.872712    4.447200   13.687150    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893136    7.065520   13.707938    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574318    5.761259   15.555792    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.178396    5.753807   15.561258    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881830    4.430636   17.426885    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.851571    7.090100   17.421443    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582041    5.763130   19.318207    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.219040    5.825613   19.182452    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.016112    4.481586   10.016824    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.192838    7.079816   10.052285    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.767282    5.733703   11.868935    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.095534    4.451012   13.717867    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109300    7.065295   13.695343    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808593    5.755596   15.563535    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.155129    4.432776   17.425370    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120463    7.093575   17.416311    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.798649    5.699189   19.179148    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.574231    7.003130    9.957620    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494093    7.056065   13.720233    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.504784    7.084663   17.403628    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.474246    4.910874   21.112285    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.446955    2.617158    7.998319    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.291060    5.601657    8.130608    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.221309    1.646485   21.057541    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.486081    6.587777   21.137434    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.459119    1.265100    8.201916    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.116932    5.984479    8.259233    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.150336    2.009380   21.052561    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:24:06 -4383.700233  -2.69
iter:   2 19:24:59 -4383.679253  -3.71  -2.86
iter:   3 19:25:52 -4383.655120c -4.35  -2.93
iter:   4 19:26:45 -4383.645148c -4.70  -3.08
iter:   5 19:27:38 -4383.643588c -4.19  -3.21
iter:   6 19:28:31 -4383.641574c -4.61  -3.46
iter:   7 19:29:25 -4383.641845c -5.50  -3.69
iter:   8 19:30:18 -4383.641147c -5.83  -3.77
iter:   9 19:31:11 -4383.640945c -5.51  -3.90
iter:  10 19:32:05 -4383.640903c -6.21  -4.03c
iter:  11 19:32:58 -4383.640835c -6.68  -4.18c
iter:  12 19:33:52 -4383.640763c -6.09  -4.28c
iter:  13 19:34:47 -4383.640765c -6.88  -4.51c
iter:  14 19:35:40 -4383.640757c -7.44c -4.61c

Converged after 14 iterations.

Dipole moment: (-50.086364, -28.857736, 0.027737) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +463.459580
Potential:     -501.044614
External:        +0.000000
XC:            -4344.948750
Entropy (-ST):   -0.630409
Local:           -0.791768
--------------------------
Free energy:   -4383.955962
Extrapolated:  -4383.640757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.75296    1.86058
  0   324     -0.71553    1.80350
  0   325     -0.51190    1.09002
  0   326     -0.46924    0.87757

  1   323     -0.74890    1.85521
  1   324     -0.60644    1.51018
  1   325     -0.54059    1.22954
  1   326     -0.46946    0.87863


Fermi level: -0.49385

No gap

Forces in eV/Ang:
  0 Cu    0.07501    0.03783    0.19250
  1 Cu   -0.00874   -0.04536   -0.00561
  2 Cu    0.01851    0.00395    0.03018
  3 Cu   -0.01535   -0.01719   -0.02298
  4 Cu   -0.00990   -0.00470   -0.00231
  5 Cu    0.00474    0.00108    0.01198
  6 Cu   -0.02246    0.00022   -0.01610
  7 Cu   -0.00367   -0.00300   -0.01082
  8 Cu   -0.01323    0.01057   -0.04988
  9 Cu    0.04184    0.01268    0.01403
 10 Cu   -0.01935   -0.02210   -0.00010
 11 Cu    0.00683   -0.00595    0.02093
 12 Cu    0.17107   -0.09767   -0.07657
 13 Cu   -0.00725    0.01019   -0.01963
 14 Cu   -0.00008   -0.02566   -0.00832
 15 Cu   -0.00110    0.00534    0.01056
 16 Cu    0.00345   -0.00266    0.01530
 17 Cu   -0.01612    0.01315    0.00628
 18 Cu    0.04755    0.03083    0.01160
 19 Cu    0.02268    0.00569    0.02081
 20 Cu    0.00864    0.00907    0.04453
 21 Cu    0.00841   -0.03563    0.00041
 22 Cu    0.01859   -0.01578    0.02560
 23 Cu    0.01886    0.01752    0.03986
 24 Cu   -0.00252   -0.00436    0.01817
 25 Cu    0.01664   -0.01259    0.01311
 26 Cu    0.00940   -0.00512   -0.00721
 27 Cu    0.00149    0.02569   -0.00522
 28 Cu    0.00324   -0.01098   -0.02777
 29 Cu    0.00321    0.00487   -0.00379
 30 Cu    0.00239   -0.05155    0.05325
 31 Cu   -0.01792    0.07505   -0.00112
 32 Cu   -0.01795   -0.03298   -0.02369
 33 Cu   -0.03176   -0.01864    0.00285
 34 Cu   -0.02656    0.01573    0.00891
 35 Cu   -0.00484   -0.01029    0.00406
 36 Cu   -0.00477    0.00028    0.01715
 37 Cu    0.00021    0.01317    0.00164
 38 Cu   -0.00010    0.00382   -0.01752
 39 Cu   -0.00447   -0.02042    0.00188
 40 Cu   -0.01253   -0.00877    0.05201
 41 Cu    0.02473   -0.01199   -0.02345
 42 Cu    0.02321   -0.03551   -0.01943
 43 Cu   -0.00648   -0.01347   -0.01951
 44 Cu    0.01294    0.00354   -0.00617
 45 Cu    0.01144    0.00058    0.00279
 46 Cu    0.00391   -0.00733    0.02067
 47 Cu    0.00895   -0.01334    0.00222
 48 Cu   -0.00781    0.01537    0.00075
 49 Cu   -0.01812   -0.01526    0.00993
 50 Cu   -0.02648   -0.00259   -0.01927
 51 Cu   -0.03429    0.03017    0.00297
 52 Cu   -0.00880    0.00024   -0.01421
 53 Cu   -0.00426   -0.00771    0.00134
 54 Cl   -0.13610    0.00302   -0.03867
 55 Cl    0.04870    0.10638    0.03080
 56 Cl   -0.04235    0.07450   -0.00800
 57 Cl    0.04999   -0.04691   -0.01040
 58 Cl    0.13279    0.00984   -0.04404
 59 Cl   -0.20969    0.00529   -0.19648
 60 Cl   -0.02174   -0.00773    0.01906
 61 Cl   -0.04019    0.04382   -0.02299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.890078    1.827329   10.013167    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582345    0.481869   11.812638    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.173900    0.504976   11.846528    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.859263    1.837551   13.689649    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.567572    0.531099   15.553290    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183339    0.521005   15.539676    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.925294    1.839857   17.445854    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.506462    0.489059   19.195300    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.143895    0.481849   19.392559    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.496810    3.149198   11.800892    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570775    3.128650   15.533518    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.598003    3.131738   19.277567    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.052111    1.840050    9.959633    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.815811    0.503509   11.838420    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.098164    1.829751   13.666667    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.796484    0.540031   15.535166    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114603    1.835609   17.382039    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.783586    0.534512   19.265955    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.477757    1.734168   10.045542    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.382184    4.328184    9.795238    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.135665    3.139109   11.821306    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.751646    3.153687   11.816956    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.475821    1.836912   13.686965    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.476143    4.426007   13.706222    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.177636    3.137052   15.540503    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.797550    3.135225   15.548022    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.447626    1.834770   17.441036    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494410    4.429458   17.391432    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.245194    3.176479   19.382021    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.872145    3.182893   19.196510    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.762806    4.420624   10.015433    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.924637    7.071510    9.972743    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.565792    5.760314   11.870189    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.220870    5.715793   11.810968    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.869435    4.449649   13.699901    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893084    7.064914   13.697630    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573551    5.759917   15.558738    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.178063    5.759986   15.556450    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.877772    4.432839   17.429579    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.841373    7.083027   17.427684    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.579602    5.763505   19.360058    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.229179    5.820419   19.183454    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.013610    4.453016   10.018071    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.189710    7.080281   10.048000    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.761747    5.732127   11.868249    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.091940    4.447135   13.714128    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109821    7.067087   13.700913    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812226    5.757224   15.557031    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.162896    4.432269   17.429116    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120869    7.090556   17.421038    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.785907    5.699070   19.174628    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.571311    7.005955    9.958565    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493218    7.059111   13.714554    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.502351    7.081243   17.397168    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.359852    4.925038   21.087994    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.460936    2.659685    8.001061    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.237624    5.643545    8.140003    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.244199    1.606092   21.055576    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.592801    6.577085   21.109998    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.534589    1.320668    8.159872    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.088721    5.986435    8.277027    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.132409    2.046616   21.049315    ( 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 19:37:03 -4383.827201  -2.22
iter:   2 19:37:56 -4383.820662  -3.28  -2.69
iter:   3 19:38:50 -4383.730841c -3.96  -2.67
iter:   4 19:39:43 -4383.703148c -3.64  -2.88
iter:   5 19:40:36 -4383.698962c -4.47  -3.13
iter:   6 19:41:29 -4383.696413c -4.36  -3.23
iter:   7 19:42:23 -4383.695547c -4.86  -3.40
iter:   8 19:43:16 -4383.695139c -5.19  -3.65
iter:   9 19:44:10 -4383.694677c -5.81  -3.82
iter:  10 19:45:03 -4383.694841c -5.39  -3.85
iter:  11 19:45:58 -4383.694683c -5.67  -3.84
iter:  12 19:46:52 -4383.694318c -5.73  -4.15c
iter:  13 19:47:48 -4383.694310c -6.29  -4.25c
iter:  14 19:48:42 -4383.694301c -7.18  -4.38c
iter:  15 19:49:37 -4383.694277c -7.01  -4.51c
iter:  16 19:50:31 -4383.694272c -7.07  -4.66c
iter:  17 19:51:26 -4383.694276c -7.94c -4.76c

Converged after 17 iterations.

Dipole moment: (-54.257510, -28.924331, 0.069792) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +463.627052
Potential:     -501.138127
External:        +0.000000
XC:            -4345.070692
Entropy (-ST):   -0.631771
Local:           -0.796622
--------------------------
Free energy:   -4384.010161
Extrapolated:  -4383.694276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.74450    1.85823
  0   324     -0.71144    1.80800
  0   325     -0.50041    1.06603
  0   326     -0.46457    0.88741

  1   323     -0.72985    1.83767
  1   324     -0.59850    1.50541
  1   325     -0.53201    1.22044
  1   326     -0.45909    0.86042


Fermi level: -0.48719

No gap

Forces in eV/Ang:
  0 Cu    0.08197   -0.00731    0.06291
  1 Cu    0.01035   -0.02081    0.08640
  2 Cu    0.00364    0.00335    0.03050
  3 Cu   -0.03799   -0.03923   -0.06225
  4 Cu    0.01017   -0.00720   -0.00373
  5 Cu   -0.00921    0.01562    0.02035
  6 Cu   -0.04341   -0.02164   -0.06063
  7 Cu    0.01100   -0.00436    0.00732
  8 Cu   -0.04859    0.00078   -0.02194
  9 Cu    0.09790    0.00912    0.06307
 10 Cu   -0.00072    0.01653    0.02173
 11 Cu   -0.00344   -0.01885    0.02710
 12 Cu    0.09682   -0.02028   -0.05995
 13 Cu    0.04284    0.03736   -0.09289
 14 Cu    0.02601   -0.00391    0.03498
 15 Cu   -0.01034   -0.02116   -0.01574
 16 Cu   -0.00467   -0.00052   -0.00517
 17 Cu    0.00345    0.03221    0.02134
 18 Cu    0.02912    0.03689    0.00790
 19 Cu   -0.00185    0.01081    0.03911
 20 Cu   -0.01836   -0.00857   -0.01084
 21 Cu    0.02527   -0.09052    0.00649
 22 Cu    0.02563   -0.04176    0.01105
 23 Cu    0.00008    0.05051    0.03062
 24 Cu   -0.00574    0.01808    0.04550
 25 Cu    0.00329   -0.01494    0.01619
 26 Cu    0.03678   -0.02868   -0.05937
 27 Cu    0.02094    0.05278    0.02122
 28 Cu    0.02962    0.00831   -0.01658
 29 Cu   -0.00863   -0.01239    0.00172
 30 Cu    0.00319   -0.02941    0.01974
 31 Cu   -0.03446    0.02051    0.00245
 32 Cu    0.00638   -0.03180    0.00096
 33 Cu   -0.04130    0.02787   -0.00918
 34 Cu   -0.03867   -0.00041   -0.04146
 35 Cu   -0.02458   -0.02613    0.04185
 36 Cu   -0.00592    0.00006    0.01296
 37 Cu   -0.00884   -0.00832    0.01131
 38 Cu    0.00428    0.00749   -0.02921
 39 Cu    0.00910   -0.02484   -0.00722
 40 Cu   -0.02135   -0.01030    0.02495
 41 Cu    0.00875   -0.04010   -0.01426
 42 Cu    0.04676    0.03180   -0.03852
 43 Cu   -0.00139   -0.04035   -0.00926
 44 Cu    0.04264    0.00249   -0.00920
 45 Cu    0.03188   -0.00122    0.01829
 46 Cu    0.00908   -0.02445    0.01240
 47 Cu   -0.00006   -0.02656    0.03190
 48 Cu   -0.01328    0.03603   -0.00767
 49 Cu   -0.02148   -0.02778   -0.00502
 50 Cu   -0.01311    0.03443   -0.00133
 51 Cu   -0.06875    0.04885    0.00473
 52 Cu   -0.01084   -0.00822   -0.00012
 53 Cu   -0.01681   -0.00943    0.01592
 54 Cl   -0.09751    0.01841   -0.03811
 55 Cl    0.05107    0.08665    0.04644
 56 Cl   -0.04980    0.03814   -0.02482
 57 Cl    0.05864   -0.04893    0.00079
 58 Cl    0.10643   -0.01288   -0.05927
 59 Cl   -0.20397    0.03440   -0.05689
 60 Cl   -0.01056   -0.00714   -0.01779
 61 Cl   -0.05032    0.04482    0.00251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.912113    1.832958   10.047618    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.580629    0.468753   11.806878    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.187993    0.512028   11.850176    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.853181    1.830110   13.689398    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.558401    0.526365   15.554229    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.179648    0.516987   15.548418    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.912033    1.841136   17.436067    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.495087    0.476052   19.190953    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.130456    0.487685   19.340433    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.495526    3.136816   11.809611    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.562165    3.121428   15.529736    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.607307    3.117112   19.292791    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.103761    1.784973    9.939010    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806317    0.500373   11.829013    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.091992    1.819135   13.662884    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.798333    0.539857   15.542416    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114460    1.834544   17.394203    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.768192    0.551107   19.272570    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.509700    1.736622   10.021605    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.387854    4.340443    9.823241    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.149590    3.134904   11.840800    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.755730    3.135828   11.811359    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.478220    1.833900   13.702932    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.483007    4.425517   13.714429    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.172472    3.138519   15.543624    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803491    3.135413   15.557448    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.449625    1.836014   17.433344    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.492372    4.436516   17.384216    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.253727    3.164280   19.355024    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.878847    3.194293   19.192125    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.774599    4.410685   10.030714    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.910921    7.047364    9.995553    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.548234    5.744112   11.873100    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.216183    5.704480   11.822995    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.862729    4.447017   13.701784    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889013    7.062288   13.687248    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573393    5.757548   15.555559    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.175199    5.763874   15.544889    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871439    4.439343   17.429780    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.829837    7.070492   17.434977    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.573502    5.764747   19.420102    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.238838    5.803482   19.191782    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.020136    4.425512   10.015755    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.178941    7.074830   10.045658    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.762784    5.729780   11.867723    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.090052    4.441537   13.711484    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110770    7.068690   13.706531    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.815655    5.756183   15.551774    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.173319    4.437031   17.435226    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.122910    7.080573   17.422091    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.770632    5.706270   19.171061    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.556619    7.017503    9.967293    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492427    7.064879   13.707948    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493448    7.071406   17.390897    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.193571    4.939196   21.051002    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.484856    2.745421    8.005812    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.156418    5.680489    8.146280    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.282871    1.544125   21.055894    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.747683    6.568057   21.062759    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.621867    1.425013    8.121588    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.059261    5.984132    8.293323    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.101673    2.103358   21.051922    ( 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 19:52:49 -4383.869773  -1.89
iter:   2 19:53:43 -4383.803778  -3.15  -2.66
iter:   3 19:54:37 -4383.791909c -3.59  -2.71
iter:   4 19:55:32 -4383.745608c -3.48  -2.76
iter:   5 19:56:28 -4383.722527c -4.23  -2.93
iter:   6 19:57:21 -4383.718151c -4.02  -3.11
iter:   7 19:58:15 -4383.719321c -4.85  -3.30
iter:   8 19:59:09 -4383.716531c -4.61  -3.41
iter:   9 20:00:04 -4383.715277c -4.86  -3.63
iter:  10 20:00:58 -4383.715453c -5.67  -3.80
iter:  11 20:01:52 -4383.715853c -5.71  -3.86
iter:  12 20:02:45 -4383.715489c -6.08  -3.94
iter:  13 20:03:39 -4383.714749c -5.43  -4.04c
iter:  14 20:04:33 -4383.714743c -6.46  -4.28c
iter:  15 20:05:26 -4383.714765c -6.50  -4.33c
iter:  16 20:06:20 -4383.714753c -7.27  -4.48c
iter:  17 20:07:13 -4383.714759c -7.19  -4.49c
iter:  18 20:08:07 -4383.714740c -7.10  -4.61c
iter:  19 20:09:00 -4383.714737c -7.54c -4.85c

Converged after 19 iterations.

Dipole moment: (-57.899989, -29.296379, 0.135669) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.163800
Potential:     -502.316826
External:        +0.000000
XC:            -4345.457297
Entropy (-ST):   -0.631197
Local:           -0.788816
--------------------------
Free energy:   -4384.030336
Extrapolated:  -4383.714737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73493    1.85979
  0   324     -0.70417    1.81397
  0   325     -0.48463    1.04100
  0   326     -0.45367    0.88671

  1   323     -0.70449    1.81452
  1   324     -0.58723    1.50350
  1   325     -0.52066    1.21763
  1   326     -0.43878    0.81396


Fermi level: -0.47643

No gap

Forces in eV/Ang:
  0 Cu    0.06215   -0.05740   -0.05788
  1 Cu    0.02125   -0.00240    0.12485
  2 Cu   -0.00336   -0.02172    0.01245
  3 Cu   -0.01117   -0.02615   -0.04747
  4 Cu    0.02168   -0.00750   -0.00992
  5 Cu   -0.01594    0.01699   -0.00474
  6 Cu   -0.03262   -0.00937   -0.07008
  7 Cu    0.01052   -0.00215    0.01018
  8 Cu   -0.06603    0.00906    0.02387
  9 Cu    0.10407    0.00572    0.04970
 10 Cu    0.02213    0.03056    0.02695
 11 Cu    0.00091   -0.02374    0.00303
 12 Cu    0.02571    0.09216   -0.05747
 13 Cu    0.08779    0.03599   -0.07864
 14 Cu    0.03065    0.00637    0.06171
 15 Cu   -0.01569   -0.03681   -0.02618
 16 Cu   -0.00827   -0.00402   -0.01815
 17 Cu    0.00568    0.02988    0.01301
 18 Cu    0.01359    0.03716   -0.01431
 19 Cu   -0.00515    0.01844    0.04556
 20 Cu   -0.01421    0.00221   -0.03413
 21 Cu    0.05109   -0.06890    0.03859
 22 Cu    0.01828   -0.03460   -0.01027
 23 Cu   -0.01266    0.03709    0.00555
 24 Cu   -0.00112    0.02303    0.02328
 25 Cu   -0.01730   -0.01698   -0.00113
 26 Cu    0.03363   -0.03788   -0.07870
 27 Cu    0.02580    0.03420    0.03260
 28 Cu    0.04596    0.00236   -0.01205
 29 Cu   -0.01265   -0.02559   -0.00276
 30 Cu   -0.00107   -0.00880   -0.04082
 31 Cu   -0.03240    0.03947    0.01735
 32 Cu    0.02588   -0.00114    0.00511
 33 Cu   -0.01984    0.04751   -0.01543
 34 Cu   -0.01466   -0.01900   -0.04017
 35 Cu   -0.03918   -0.02909    0.05975
 36 Cu   -0.00919   -0.00283    0.02483
 37 Cu   -0.01045   -0.02478    0.02040
 38 Cu    0.01593   -0.01453   -0.01107
 39 Cu    0.01926   -0.00940   -0.00283
 40 Cu   -0.03790    0.00237   -0.19012
 41 Cu   -0.03091   -0.04979   -0.00702
 42 Cu    0.04748    0.05360   -0.03397
 43 Cu   -0.00785   -0.03793   -0.01560
 44 Cu    0.02878   -0.01820   -0.01275
 45 Cu    0.01943   -0.01397    0.02514
 46 Cu    0.00707   -0.03229   -0.00730
 47 Cu   -0.01266   -0.02300    0.03578
 48 Cu   -0.02190    0.02649   -0.00624
 49 Cu   -0.02211   -0.01052   -0.00429
 50 Cu    0.01487    0.06247    0.02843
 51 Cu   -0.06786    0.04049    0.00115
 52 Cu    0.00038   -0.03539    0.02213
 53 Cu   -0.02917   -0.00038    0.01927
 54 Cl    0.09960   -0.04363    0.07234
 55 Cl    0.04006    0.01613    0.08198
 56 Cl   -0.04236    0.00324   -0.03916
 57 Cl    0.06208   -0.03505    0.00695
 58 Cl   -0.05693    0.02918    0.02220
 59 Cl   -0.22691    0.02401    0.04433
 60 Cl   -0.00980    0.02520   -0.01943
 61 Cl   -0.05361    0.03771    0.00951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.903482    1.830753   10.034124    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581302    0.473890   11.809135    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.182473    0.509266   11.848747    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.855563    1.833024   13.689497    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.561993    0.528219   15.553861    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.181094    0.518561   15.544994    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.917227    1.840635   17.439901    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.499542    0.481147   19.192656    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.135720    0.485399   19.360850    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.496029    3.141666   11.806196    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.565537    3.124257   15.531217    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.603663    3.122841   19.286828    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.083531    1.806546    9.947088    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810036    0.501602   11.832698    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.094409    1.823293   13.664366    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.797608    0.539925   15.539576    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114516    1.834961   17.389438    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.774222    0.544607   19.269979    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.497189    1.735661   10.030981    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.385633    4.335641    9.812273    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.144136    3.136551   11.833165    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.754130    3.142823   11.813551    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.477280    1.835080   13.696678    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.480319    4.425709   13.711215    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.174495    3.137944   15.542401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801164    3.135339   15.553756    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.448842    1.835527   17.436357    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.493170    4.433751   17.387042    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.250385    3.169058   19.365598    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.876222    3.189827   19.193843    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.769980    4.414578   10.024729    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.916294    7.056822    9.986618    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.555111    5.750458   11.871960    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.218019    5.708911   11.818284    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.865356    4.448048   13.701047    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890607    7.063317   13.691315    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573455    5.758476   15.556805    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.176321    5.762351   15.549417    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.873919    4.436795   17.429701    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.834356    7.075402   17.432121    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575891    5.764261   19.396584    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.235054    5.810116   19.188520    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.017580    4.436285   10.016662    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.183159    7.076965   10.046575    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.762378    5.730699   11.867929    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.090791    4.443729   13.712520    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110398    7.068062   13.704331    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.814312    5.756591   15.553833    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.169237    4.435166   17.432833    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.122110    7.084483   17.421678    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.776615    5.703450   19.172458    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.562373    7.012980    9.963874    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492737    7.062620   13.710535    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.496935    7.075259   17.393354    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.258701    4.933651   21.065491    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.475487    2.711840    8.003951    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.188225    5.666019    8.143822    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.267724    1.568396   21.055769    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.687018    6.571593   21.081262    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.587681    1.384143    8.136583    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.070800    5.985034    8.286940    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.113712    2.081133   21.050901    ( 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 20:10:23 -4383.784220  -2.69
iter:   2 20:11:16 -4383.783250  -3.66  -2.91
iter:   3 20:12:10 -4383.736217c -4.30  -2.83
iter:   4 20:13:03 -4383.725253c -4.05  -3.15
iter:   5 20:13:57 -4383.722656c -4.96  -3.36
iter:   6 20:14:50 -4383.722116c -4.98  -3.47
iter:   7 20:15:44 -4383.721706c -5.40  -3.63
iter:   8 20:16:37 -4383.721565c -5.49  -3.85
iter:   9 20:17:32 -4383.721380c -6.37  -4.05c
iter:  10 20:18:25 -4383.721353c -6.25  -4.13c
iter:  11 20:19:19 -4383.721381c -6.33  -4.16c
iter:  12 20:20:14 -4383.721373c -6.78  -4.35c
iter:  13 20:21:07 -4383.721347c -7.64c -4.47c

Converged after 13 iterations.

Dipole moment: (-56.705090, -29.145158, 0.107850) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +464.296380
Potential:     -501.639703
External:        +0.000000
XC:            -4345.268654
Entropy (-ST):   -0.631760
Local:           -0.793491
--------------------------
Free energy:   -4384.037227
Extrapolated:  -4383.721347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73829    1.85863
  0   324     -0.70746    1.81237
  0   325     -0.49030    1.04813
  0   326     -0.45815    0.88790

  1   323     -0.71365    1.82264
  1   324     -0.59135    1.50309
  1   325     -0.52469    1.21663
  1   326     -0.44660    0.83131


Fermi level: -0.48067

No gap

Forces in eV/Ang:
  0 Cu    0.07069   -0.03716   -0.00691
  1 Cu    0.01606   -0.00924    0.10829
  2 Cu    0.00019   -0.01020    0.01837
  3 Cu   -0.02079   -0.03109   -0.05112
  4 Cu    0.01818   -0.00590   -0.00680
  5 Cu   -0.01305    0.01790    0.00551
  6 Cu   -0.03394   -0.01623   -0.06512
  7 Cu    0.01044   -0.00380    0.00785
  8 Cu   -0.05828    0.00417    0.00734
  9 Cu    0.10316    0.00884    0.05481
 10 Cu    0.01401    0.02579    0.02767
 11 Cu   -0.00280   -0.01888    0.01254
 12 Cu    0.04863    0.05189   -0.04977
 13 Cu    0.07123    0.03701   -0.08627
 14 Cu    0.02846    0.00409    0.05444
 15 Cu   -0.01471   -0.03008   -0.02079
 16 Cu   -0.00703   -0.00222   -0.01334
 17 Cu    0.00712    0.02812    0.01616
 18 Cu    0.01806    0.03739   -0.00319
 19 Cu   -0.00300    0.01533    0.04088
 20 Cu   -0.01534   -0.00134   -0.02867
 21 Cu    0.04035   -0.07549    0.02709
 22 Cu    0.02204   -0.03724   -0.00134
 23 Cu   -0.00839    0.04125    0.01608
 24 Cu   -0.00147    0.02057    0.03249
 25 Cu   -0.01090   -0.01696    0.00505
 26 Cu    0.03294   -0.03410   -0.07041
 27 Cu    0.02544    0.04331    0.02985
 28 Cu    0.03912    0.00620   -0.01287
 29 Cu   -0.01150   -0.02016   -0.00234
 30 Cu    0.00109   -0.01640   -0.01625
 31 Cu   -0.03513    0.02937    0.01206
 32 Cu    0.01874   -0.01266    0.00380
 33 Cu   -0.02748    0.04017   -0.01541
 34 Cu   -0.02296   -0.01233   -0.04018
 35 Cu   -0.03298   -0.02754    0.05552
 36 Cu   -0.00850   -0.00212    0.02505
 37 Cu   -0.00951   -0.01913    0.01848
 38 Cu    0.01035   -0.00664   -0.02055
 39 Cu    0.01485   -0.01416   -0.00718
 40 Cu   -0.02966   -0.00470   -0.06464
 41 Cu   -0.01347   -0.04152   -0.01193
 42 Cu    0.04536    0.04703   -0.03637
 43 Cu   -0.00428   -0.03930   -0.01351
 44 Cu    0.03498   -0.01242   -0.01215
 45 Cu    0.02423   -0.00968    0.02294
 46 Cu    0.00693   -0.02904    0.00087
 47 Cu   -0.00807   -0.02542    0.03597
 48 Cu   -0.01832    0.02915   -0.00961
 49 Cu   -0.02166   -0.01558   -0.00677
 50 Cu    0.00265    0.04784    0.01516
 51 Cu   -0.06734    0.04216    0.00442
 52 Cu   -0.00403   -0.02536    0.01783
 53 Cu   -0.02347   -0.00510    0.02065
 54 Cl   -0.03000    0.00437   -0.00529
 55 Cl    0.03865    0.05087    0.07297
 56 Cl   -0.04550    0.03618   -0.03425
 57 Cl    0.06691   -0.04687    0.01471
 58 Cl    0.06096   -0.00720   -0.03650
 59 Cl   -0.23026    0.03083   -0.00652
 60 Cl   -0.01703    0.01799   -0.02091
 61 Cl   -0.05815    0.04949    0.01531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.910400    1.821976   10.043768    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.579616    0.464930   11.816746    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191661    0.511268   11.853964    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.852773    1.826289   13.687645    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.559583    0.525555   15.552919    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.178495    0.518167   15.549249    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.907096    1.839724   17.428919    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.496770    0.475479   19.194251    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.125801    0.490026   19.336159    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.506666    3.138124   11.817940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.562982    3.123185   15.531450    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.606115    3.117423   19.295355    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.117414    1.793945    9.941734    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.813494    0.500957   11.817865    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.094250    1.817656   13.668199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.797861    0.536138   15.541822    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114117    1.834323   17.395261    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.770023    0.550949   19.274470    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.512186    1.742006   10.022435    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.391720    4.349208    9.834464    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.154336    3.135794   11.844131    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.763371    3.129825   11.816154    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.482523    1.829702   13.705365    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.483934    4.430049   13.716135    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.172942    3.140812   15.546105    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803209    3.133460   15.557889    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.454063    1.832311   17.425524    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495732    4.441554   17.387499    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.255985    3.165251   19.347500    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.876916    3.191829   19.193346    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.777456    4.404120   10.032945    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.906253    7.051262    9.983566    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.549185    5.744567   11.869042    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.211350    5.709876   11.822159    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.861326    4.445894   13.698386    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884614    7.059606   13.691854    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.572628    5.757202   15.557837    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.174672    5.762765   15.545111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871868    4.437839   17.425081    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.832416    7.070557   17.433348    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569715    5.764297   19.403988    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.233174    5.798336   19.191531    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.029324    4.429569   10.009185    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.173264    7.074812   10.042213    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.766627    5.726729   11.865893    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.092721    4.440853   13.713927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111858    7.065793   13.706515    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.815071    5.753529   15.554827    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.169547    4.438116   17.435175    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120266    7.078545   17.420687    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.773259    5.710522   19.176357    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.548535    7.024868    9.972616    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492652    7.062368   13.710042    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.490966    7.070468   17.393039    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.210572    4.933164   21.051066    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.491688    2.762307    8.016079    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.164568    5.669127    8.144857    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.295852    1.541993   21.056976    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.736148    6.577431   21.062032    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.559392    1.428398    8.118541    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.060558    5.987057    8.288513    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.089379    2.105354   21.052556    ( 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 20:22:31 -4383.867735  -2.54
iter:   2 20:23:25 -4383.838295  -3.45  -2.71
iter:   3 20:24:18 -4383.763048c -4.12  -2.77
iter:   4 20:25:12 -4383.749157c -4.37  -2.99
iter:   5 20:26:05 -4383.747317c -4.22  -3.18
iter:   6 20:26:59 -4383.744857c -4.61  -3.42
iter:   7 20:27:52 -4383.745428c -5.36  -3.62
iter:   8 20:28:47 -4383.744636c -5.33  -3.71
iter:   9 20:29:40 -4383.744473c -6.04  -3.90
iter:  10 20:30:36 -4383.744409c -6.35  -4.04c
iter:  11 20:31:31 -4383.744337c -6.78  -4.11c
iter:  12 20:32:27 -4383.744301c -6.09  -4.20c
iter:  13 20:33:20 -4383.744288c -7.21  -4.46c
iter:  14 20:34:13 -4383.744271c -6.85  -4.56c
iter:  15 20:35:07 -4383.744282c -7.35  -4.77c
iter:  16 20:36:01 -4383.744282c -8.29c -4.89c

Converged after 16 iterations.

Dipole moment: (-56.691529, -29.347414, 0.129615) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +464.763491
Potential:     -501.982296
External:        +0.000000
XC:            -4345.419485
Entropy (-ST):   -0.631353
Local:           -0.790315
--------------------------
Free energy:   -4384.059959
Extrapolated:  -4383.744282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73619    1.85983
  0   324     -0.70606    1.81511
  0   325     -0.48480    1.03571
  0   326     -0.45548    0.88958

  1   323     -0.70732    1.81721
  1   324     -0.58796    1.50167
  1   325     -0.52512    1.23297
  1   326     -0.44136    0.82051


Fermi level: -0.47765

No gap

Forces in eV/Ang:
  0 Cu    0.04895   -0.04654   -0.09043
  1 Cu    0.02258    0.01284    0.08294
  2 Cu   -0.00595   -0.01539   -0.01230
  3 Cu    0.01198   -0.00814   -0.02021
  4 Cu    0.01184   -0.00889   -0.00356
  5 Cu   -0.01099    0.00166   -0.01205
  6 Cu   -0.00841   -0.00473   -0.03946
  7 Cu   -0.00488   -0.00264    0.00670
  8 Cu   -0.04367    0.02016    0.02613
  9 Cu    0.06860   -0.00416    0.01828
 10 Cu    0.01797    0.02043    0.01550
 11 Cu    0.00754   -0.02297   -0.00484
 12 Cu   -0.06025    0.09299   -0.00505
 13 Cu    0.06472    0.02182   -0.02833
 14 Cu    0.02461    0.00477    0.04198
 15 Cu   -0.00982   -0.02962   -0.01581
 16 Cu   -0.00438   -0.00689   -0.01914
 17 Cu   -0.00542    0.02391    0.00766
 18 Cu    0.00400    0.01602   -0.00146
 19 Cu    0.00567    0.02078    0.04438
 20 Cu   -0.01220   -0.01187   -0.04914
 21 Cu    0.05920   -0.03613    0.02129
 22 Cu    0.00544   -0.01407   -0.01758
 23 Cu   -0.01190    0.00812   -0.00898
 24 Cu    0.00514    0.01353    0.00201
 25 Cu   -0.01485   -0.00898   -0.00423
 26 Cu    0.00819   -0.01963   -0.04751
 27 Cu    0.01931    0.00645    0.01749
 28 Cu    0.03211   -0.01391   -0.00910
 29 Cu   -0.00073   -0.01295   -0.00291
 30 Cu    0.01137    0.00525   -0.05062
 31 Cu   -0.02104    0.02795    0.02625
 32 Cu    0.02287    0.01118    0.00527
 33 Cu   -0.00454    0.02939   -0.00607
 34 Cu    0.00152   -0.01406   -0.01530
 35 Cu   -0.02876   -0.02371    0.04269
 36 Cu   -0.00877   -0.00871    0.01878
 37 Cu   -0.00911   -0.02218    0.02195
 38 Cu    0.00844   -0.01748    0.00649
 39 Cu    0.01070    0.00074    0.00659
 40 Cu   -0.01584   -0.00439   -0.13020
 41 Cu   -0.00906   -0.01478   -0.02445
 42 Cu    0.02548    0.03623   -0.00625
 43 Cu   -0.01044   -0.01837   -0.01244
 44 Cu    0.00352   -0.01878   -0.01003
 45 Cu    0.00918   -0.01079    0.02064
 46 Cu    0.00089   -0.02664   -0.01249
 47 Cu   -0.01059   -0.00943    0.02257
 48 Cu   -0.01375    0.00585    0.00236
 49 Cu   -0.01536    0.00583   -0.00155
 50 Cu   -0.01435    0.02890    0.00264
 51 Cu   -0.03496    0.00756    0.00124
 52 Cu    0.00822   -0.03578    0.01923
 53 Cu   -0.02473    0.00157    0.00897
 54 Cl    0.03176   -0.02729    0.06789
 55 Cl    0.02799   -0.00075    0.05220
 56 Cl   -0.05548    0.01002   -0.02704
 57 Cl    0.04029   -0.03211   -0.00624
 58 Cl   -0.00023    0.01440    0.03351
 59 Cl   -0.11004    0.04298    0.05628
 60 Cl   -0.00793    0.02857   -0.00973
 61 Cl   -0.03256    0.03624   -0.00188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.914749    1.809783   10.031462    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.580140    0.464735   11.831722    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.194783    0.510895   11.855281    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.854078    1.822139   13.685276    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.561081    0.523720   15.551720    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176643    0.518787   15.549519    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901477    1.837712   17.418850    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.498088    0.474847   19.198998    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.119004    0.495053   19.329927    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.522297    3.137822   11.826634    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.565163    3.127158   15.534010    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.605643    3.115717   19.297091    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.121905    1.808112    9.946490    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.824081    0.503197   11.805903    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.098132    1.816966   13.676787    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.797125    0.530071   15.539529    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113393    1.833555   17.393943    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.771060    0.553161   19.276982    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.513770    1.747557   10.019825    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.397256    4.362355    9.852006    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.158073    3.133843   11.841750    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.775550    3.120856   11.820932    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486468    1.825095   13.706440    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.484084    4.434460   13.715605    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.173983    3.144662   15.548473    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801805    3.131906   15.558064    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.459077    1.827868   17.414076    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500338    4.446641   17.391885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.259915    3.163072   19.338406    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.874846    3.188887   19.195299    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.782080    4.397318   10.034517    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.899832    7.052023    9.977109    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.551850    5.745439   11.867178    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206957    5.717885   11.822914    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.860672    4.443105   13.692686    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878822    7.055790   13.698539    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571726    5.755937   15.558823    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.173237    5.759550   15.545772    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.872749    4.436050   17.421884    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.836060    7.070293   17.432792    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565798    5.763421   19.379037    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.227565    5.792250   19.191913    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.041179    4.435677   10.004334    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.165519    7.073567   10.039436    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.770589    5.723006   11.863812    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.095849    4.439829   13.717703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112301    7.061716   13.704966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813606    5.750687   15.558774    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.164991    4.439684   17.435767    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117453    7.076767   17.418222    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.773779    5.716132   19.180507    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.538486    7.032651    9.978822    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494128    7.058135   13.712796    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.485997    7.068720   17.395027    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.235250    4.918499   21.059212    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.501122    2.785410    8.027563    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.165046    5.654053    8.139704    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.303991    1.540458   21.055899    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.717511    6.593724   21.064803    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.484933    1.432201    8.123513    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.072277    5.987662    8.282343    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.082607    2.107199   21.052448    ( 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 20:37:24 -4383.835853  -2.73
iter:   2 20:38:17 -4383.781224  -3.83  -2.81
iter:   3 20:39:10 -4383.776910c -4.37  -3.03
iter:   4 20:40:03 -4383.764169c -4.58  -3.03
iter:   5 20:40:56 -4383.761555c -4.44  -3.24
iter:   6 20:41:49 -4383.759597c -4.77  -3.48
iter:   7 20:42:42 -4383.759679c -5.75  -3.71
iter:   8 20:43:36 -4383.759300c -5.45  -3.78
iter:   9 20:44:29 -4383.759235c -5.89  -4.01c
iter:  10 20:45:23 -4383.759213c -6.45  -4.21c
iter:  11 20:46:16 -4383.759255c -6.50  -4.27c
iter:  12 20:47:09 -4383.759244c -6.67  -4.30c
iter:  13 20:48:02 -4383.759129c -6.28  -4.46c
iter:  14 20:48:56 -4383.759134c -7.80c -4.68c

Converged after 14 iterations.

Dipole moment: (-53.181774, -29.415960, 0.115783) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +464.480083
Potential:     -501.757214
External:        +0.000000
XC:            -4345.376876
Entropy (-ST):   -0.631392
Local:           -0.789431
--------------------------
Free energy:   -4384.074830
Extrapolated:  -4383.759134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.74041    1.85863
  0   324     -0.71193    1.81633
  0   325     -0.49014    1.03672
  0   326     -0.46119    0.89244

  1   323     -0.71558    1.82233
  1   324     -0.59297    1.50120
  1   325     -0.53232    1.24273
  1   326     -0.44667    0.82135


Fermi level: -0.48279

No gap

Forces in eV/Ang:
  0 Cu    0.00535   -0.03402   -0.09497
  1 Cu    0.01966    0.02400    0.01167
  2 Cu    0.00091   -0.01396   -0.03069
  3 Cu    0.03607    0.00906    0.02118
  4 Cu   -0.00008   -0.00939   -0.00295
  5 Cu   -0.00340   -0.01347   -0.02386
  6 Cu    0.01516    0.00219    0.00067
  7 Cu   -0.02809   -0.01386   -0.01364
  8 Cu   -0.01321    0.01537    0.03675
  9 Cu    0.01985   -0.01069   -0.02435
 10 Cu    0.01162    0.00226    0.00324
 11 Cu    0.01436   -0.01039   -0.01305
 12 Cu   -0.12694    0.08761    0.09157
 13 Cu    0.01864   -0.00429    0.02917
 14 Cu    0.01639    0.00071    0.01802
 15 Cu   -0.00248   -0.01852   -0.00092
 16 Cu   -0.00024   -0.00832   -0.01133
 17 Cu   -0.01817    0.00357   -0.00283
 18 Cu   -0.00642   -0.00993    0.02386
 19 Cu    0.02263    0.01490    0.03228
 20 Cu    0.00646   -0.01108   -0.03976
 21 Cu    0.05064    0.01195    0.01133
 22 Cu   -0.00482    0.00697   -0.02323
 23 Cu   -0.00843   -0.02883   -0.02149
 24 Cu    0.00828   -0.00202   -0.02361
 25 Cu   -0.00549   -0.00285   -0.01111
 26 Cu   -0.01592   -0.00025   -0.00166
 27 Cu    0.00637   -0.02264    0.00090
 28 Cu    0.01153   -0.01458    0.00590
 29 Cu    0.01813    0.01019   -0.01668
 30 Cu    0.02257    0.02351   -0.06572
 31 Cu    0.00122    0.01741    0.00851
 32 Cu    0.01076    0.02010   -0.00154
 33 Cu    0.00638    0.00166    0.00164
 34 Cu    0.02244   -0.00653    0.01879
 35 Cu   -0.00640   -0.01199    0.01904
 36 Cu   -0.00709   -0.01277    0.02328
 37 Cu   -0.00755   -0.01307    0.01959
 38 Cu    0.00005   -0.02082    0.01625
 39 Cu   -0.00567    0.01424    0.00563
 40 Cu    0.00799   -0.01022   -0.03689
 41 Cu   -0.00846    0.00713   -0.00639
 42 Cu    0.00271    0.01748    0.01737
 43 Cu   -0.00331    0.01476   -0.00027
 44 Cu   -0.01542   -0.02271   -0.00479
 45 Cu   -0.00323   -0.00869    0.00510
 46 Cu   -0.00758   -0.01406   -0.01713
 47 Cu   -0.00540    0.00354    0.00618
 48 Cu   -0.00286   -0.02191    0.00362
 49 Cu   -0.00893    0.02343    0.00148
 50 Cu   -0.02372    0.00461    0.00577
 51 Cu    0.00073   -0.02792   -0.00598
 52 Cu    0.00942   -0.02842    0.01875
 53 Cu   -0.01355    0.00460   -0.00048
 54 Cl   -0.02511    0.00042   -0.00663
 55 Cl    0.01009   -0.01226    0.02021
 56 Cl   -0.06734    0.03645    0.02379
 57 Cl    0.03054   -0.03329    0.00544
 58 Cl    0.03934    0.00070   -0.00236
 59 Cl    0.07234    0.03879   -0.01103
 60 Cl   -0.04161    0.04070    0.00648
 61 Cl   -0.02522    0.03663    0.00348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.924803    1.804628   10.024803    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582849    0.464899   11.838411    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195832    0.508538   11.853707    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.856611    1.820780   13.684541    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.560982    0.521788   15.551078    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.175129    0.517716   15.547570    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899999    1.837202   17.414615    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.493606    0.471991   19.198322    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.112201    0.497585   19.332228    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.530778    3.136585   11.827141    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566451    3.127976   15.535245    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.608794    3.110525   19.299033    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.114544    1.815060    9.948992    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.830980    0.503872   11.803385    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.100746    1.815818   13.681364    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.796051    0.526179   15.538652    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113028    1.832293   17.393343    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.767115    0.557980   19.279472    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.517193    1.748790   10.021396    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.399209    4.364150    9.860099    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.158058    3.131684   11.836671    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.784177    3.116921   11.823756    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.487346    1.823325   13.704797    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.483107    4.433276   13.714536    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.174406    3.145664   15.547493    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800881    3.130519   15.557959    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.459072    1.825690   17.409114    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502630    4.446745   17.392663    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.265016    3.161503   19.335636    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.877448    3.189312   19.193454    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.783837    4.396819   10.028225    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896735    7.055234    9.979333    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.552594    5.745399   11.866601    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.205641    5.719199   11.823208    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.861233    4.441392   13.692445    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.875330    7.052224   13.702953    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570175    5.753962   15.562602    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.171487    5.757228   15.548233    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.872633    4.433197   17.422946    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.834740    7.070469   17.433717    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564265    5.762162   19.373916    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.227369    5.789016   19.188549    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.043742    4.439448   10.003575    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.164312    7.072271   10.037574    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.770424    5.719164   11.862732    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096297    4.437817   13.719734    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112098    7.058290   13.703332    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812798    5.749529   15.561063    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.164844    4.439034   17.437018    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.115027    7.077946   17.418972    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.768755    5.720329   19.181599    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.533318    7.031736    9.979413    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495028    7.053150   13.715372    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482420    7.068476   17.395594    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.208752    4.924628   21.056764    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.505879    2.788297    8.034576    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.150481    5.663444    8.138548    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.322173    1.525174   21.055876    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.747026    6.587899   21.060960    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.498878    1.458081    8.120331    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.053846    5.996616    8.283903    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.066253    2.122088   21.052310    ( 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 20:50:18 -4383.775001  -3.24
iter:   2 20:51:12 -4383.772456  -4.50  -3.27
iter:   3 20:52:06 -4383.772430c -5.01  -3.37
iter:   4 20:52:59 -4383.769974c -4.94  -3.37
iter:   5 20:53:52 -4383.769419c -5.64  -3.66
iter:   6 20:54:45 -4383.769482c -5.43  -3.79
iter:   7 20:55:38 -4383.769317c -6.11  -4.01c
iter:   8 20:56:31 -4383.769294c -6.17  -4.14c
iter:   9 20:57:24 -4383.769250c -6.83  -4.32c
iter:  10 20:58:17 -4383.769238c -7.20  -4.41c
iter:  11 20:59:10 -4383.769234c -7.10  -4.47c
iter:  12 21:00:04 -4383.769222c -7.26  -4.53c
iter:  13 21:00:57 -4383.769221c -8.20c -4.89c

Converged after 13 iterations.

Dipole moment: (-53.606666, -29.544880, 0.118801) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +464.612644
Potential:     -501.864399
External:        +0.000000
XC:            -4345.413343
Entropy (-ST):   -0.630867
Local:           -0.788689
--------------------------
Free energy:   -4384.084655
Extrapolated:  -4383.769221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.74000    1.86001
  0   324     -0.71001    1.81557
  0   325     -0.48704    1.02856
  0   326     -0.45905    0.88907

  1   323     -0.71295    1.82043
  1   324     -0.59042    1.49713
  1   325     -0.53318    1.25363
  1   326     -0.44263    0.80892


Fermi level: -0.48132

No gap

Forces in eV/Ang:
  0 Cu   -0.03247   -0.02383   -0.07344
  1 Cu    0.01678    0.02723   -0.02565
  2 Cu    0.00815   -0.01628   -0.02379
  3 Cu    0.03815    0.01022    0.03095
  4 Cu   -0.00212   -0.00759   -0.00264
  5 Cu    0.00367   -0.01562   -0.02179
  6 Cu    0.02161   -0.00180    0.01542
  7 Cu   -0.02990    0.00038   -0.00286
  8 Cu   -0.00391    0.01519    0.02772
  9 Cu   -0.00198   -0.00943   -0.03708
 10 Cu    0.00735   -0.00955   -0.00382
 11 Cu    0.01962   -0.00899   -0.01365
 12 Cu   -0.03982    0.05967    0.04388
 13 Cu   -0.01662   -0.01727    0.05732
 14 Cu    0.01391   -0.00024    0.00445
 15 Cu   -0.00453   -0.00510   -0.00042
 16 Cu   -0.00123   -0.00682   -0.00791
 17 Cu   -0.02608   -0.00530   -0.00619
 18 Cu   -0.00818   -0.03109    0.04933
 19 Cu    0.02984    0.00759    0.02707
 20 Cu    0.02292   -0.00148   -0.01634
 21 Cu    0.02685    0.03095    0.01594
 22 Cu   -0.00119    0.00670   -0.02575
 23 Cu   -0.00114   -0.03603   -0.02379
 24 Cu    0.01169   -0.01127   -0.02211
 25 Cu   -0.00116   -0.00208   -0.01231
 26 Cu   -0.01984    0.00529    0.01398
 27 Cu   -0.00410   -0.03255   -0.00885
 28 Cu    0.00252   -0.01383    0.00723
 29 Cu    0.02438    0.00956   -0.01068
 30 Cu    0.02305    0.02361   -0.05125
 31 Cu    0.01287    0.02346    0.00781
 32 Cu    0.00551    0.01036   -0.00420
 33 Cu    0.00206   -0.01012    0.00475
 34 Cu    0.02195   -0.00140    0.02005
 35 Cu    0.00976   -0.00431    0.00182
 36 Cu   -0.00669   -0.01216    0.01651
 37 Cu   -0.00220   -0.01052    0.01277
 38 Cu    0.00364   -0.01755    0.02029
 39 Cu   -0.01855    0.00950   -0.00095
 40 Cu    0.00982   -0.00709   -0.03901
 41 Cu   -0.02775   -0.00872    0.03006
 42 Cu    0.00102    0.00901    0.02713
 43 Cu   -0.00426    0.02511    0.00959
 44 Cu   -0.01595   -0.01435    0.00124
 45 Cu   -0.00163   -0.00426   -0.00333
 46 Cu   -0.00975   -0.00643   -0.01480
 47 Cu   -0.00519    0.00187   -0.00497
 48 Cu   -0.00117   -0.02050    0.00367
 49 Cu   -0.01351    0.02198    0.00978
 50 Cu   -0.00342    0.00553    0.02255
 51 Cu    0.00502   -0.02815    0.00088
 52 Cu    0.00373   -0.01738    0.00796
 53 Cu    0.00308    0.01175   -0.00933
 54 Cl    0.03779   -0.01606   -0.01864
 55 Cl   -0.00510    0.00196   -0.01089
 56 Cl   -0.05423    0.03046    0.00614
 57 Cl    0.00938   -0.02421   -0.01312
 58 Cl   -0.01345    0.01329   -0.00575
 59 Cl   -0.00698    0.03690    0.03463
 60 Cl   -0.01636    0.03646   -0.00052
 61 Cl   -0.00658    0.02462   -0.00717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.927628    1.796634   10.008474    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.588371    0.469150   11.843191    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.196305    0.503214   11.849505    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.863996    1.821058   13.686364    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.561932    0.519396   15.549927    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.174778    0.515361   15.542057    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902555    1.836044   17.412983    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.487263    0.471596   19.197364    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.106209    0.501246   19.344129    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.541153    3.136575   11.822373    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569292    3.127881   15.536837    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.613132    3.106325   19.297267    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.100987    1.834112    9.956116    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.836143    0.503670   11.809295    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.106663    1.815542   13.686820    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.793943    0.521899   15.537016    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.112556    1.830240   17.389992    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.761700    0.560039   19.279984    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.516683    1.746677   10.033506    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.405141    4.364992    9.867651    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.159080    3.130745   11.828113    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795712    3.117750   11.829278    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.488373    1.822067   13.698181    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.481623    4.428474   13.710976    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.176904    3.144788   15.544440    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.799718    3.128252   15.555529    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.456657    1.823915   17.406828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504439    4.442588   17.393047    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.269273    3.159446   19.337976    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.882215    3.189478   19.190509    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.787304    4.399533   10.014819    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896665    7.068479    9.980806    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.556212    5.747758   11.864808    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.203931    5.720079   11.822238    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.864186    4.440694   13.694978    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.873786    7.048001   13.709509    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.567602    5.750862   15.569967    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.169887    5.753446   15.554582    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.874150    4.427588   17.425940    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.832440    7.072421   17.433321    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564474    5.759317   19.358278    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.222985    5.786153   19.188640    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.046527    4.446458   10.006229    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.164644    7.074503   10.037292    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.768738    5.714201   11.861539    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.097794    4.436103   13.721688    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110617    7.053385   13.699958    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811138    5.748171   15.563850    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.162753    4.436030   17.437193    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109689    7.082683   17.421106    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.764919    5.724607   19.185822    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.529635    7.027134    9.978201    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495953    7.045349   13.719281    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.480681    7.071156   17.395642    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.209196    4.925624   21.054759    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.508375    2.784085    8.040462    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.136998    5.676165    8.136679    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.333747    1.515092   21.053510    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.754282    6.586255   21.060058    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.489689    1.469239    8.122357    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.040729    6.008767    8.283351    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.056031    2.132550   21.050194    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:02:20 -4383.793262  -3.02
iter:   2 21:03:12 -4383.786483  -4.34  -3.15
iter:   3 21:04:05 -4383.784981c -4.83  -3.24
iter:   4 21:04:58 -4383.780840c -4.75  -3.27
iter:   5 21:05:51 -4383.780534c -5.08  -3.50
iter:   6 21:06:44 -4383.780159c -5.07  -3.69
iter:   7 21:07:37 -4383.780188c -6.15  -3.92
iter:   8 21:08:30 -4383.779967c -5.77  -3.99
iter:   9 21:09:23 -4383.779920c -6.36  -4.21c
iter:  10 21:10:15 -4383.779892c -6.21  -4.32c
iter:  11 21:11:08 -4383.779887c -7.57c -4.53c

Converged after 11 iterations.

Dipole moment: (-52.395892, -29.574075, 0.123869) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +464.740276
Potential:     -501.967718
External:        +0.000000
XC:            -4345.449776
Entropy (-ST):   -0.630300
Local:           -0.787519
--------------------------
Free energy:   -4384.095037
Extrapolated:  -4383.779887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73744    1.85936
  0   324     -0.70775    1.81523
  0   325     -0.48457    1.02654
  0   326     -0.45719    0.89009

  1   323     -0.71104    1.82067
  1   324     -0.58792    1.49546
  1   325     -0.53371    1.26568
  1   326     -0.43883    0.80055


Fermi level: -0.47927

No gap

Forces in eV/Ang:
  0 Cu   -0.03792    0.00248   -0.01064
  1 Cu    0.00726    0.01699   -0.04546
  2 Cu   -0.01393   -0.00577    0.00366
  3 Cu    0.01861    0.00329    0.00990
  4 Cu   -0.00370   -0.00326    0.00085
  5 Cu    0.01337   -0.01128   -0.00601
  6 Cu    0.01505   -0.01357    0.02038
  7 Cu   -0.02747   -0.00227   -0.00551
  8 Cu   -0.00096    0.00298    0.00229
  9 Cu   -0.00017   -0.00022   -0.02228
 10 Cu    0.00141   -0.01505   -0.00672
 11 Cu    0.01277   -0.00392   -0.00944
 12 Cu    0.03018    0.01049    0.00702
 13 Cu   -0.02412   -0.02514    0.05786
 14 Cu    0.01206   -0.00271   -0.01325
 15 Cu   -0.00677    0.00868   -0.00506
 16 Cu   -0.00285   -0.00473   -0.00176
 17 Cu   -0.02331   -0.01138   -0.00554
 18 Cu   -0.01081   -0.00132    0.00802
 19 Cu    0.03326   -0.01478    0.00484
 20 Cu    0.00608   -0.00094    0.00333
 21 Cu   -0.00424    0.03041    0.01892
 22 Cu    0.00946   -0.00275   -0.01102
 23 Cu    0.00773   -0.02027   -0.01203
 24 Cu    0.01059   -0.01801   -0.00573
 25 Cu    0.00762   -0.00366   -0.01121
 26 Cu   -0.00990    0.00833    0.02138
 27 Cu   -0.00912   -0.00819    0.00373
 28 Cu    0.00369   -0.00618    0.00278
 29 Cu    0.02080    0.00511    0.00205
 30 Cu    0.02093    0.01202   -0.00723
 31 Cu    0.01687    0.01274    0.00415
 32 Cu    0.00491   -0.01125   -0.00277
 33 Cu   -0.01014   -0.00775    0.00570
 34 Cu    0.00471    0.00156    0.00117
 35 Cu    0.02286    0.00477   -0.01960
 36 Cu   -0.00513   -0.00454   -0.00447
 37 Cu    0.00295   -0.00497   -0.00155
 38 Cu    0.00704   -0.00910    0.00395
 39 Cu   -0.01698   -0.00044   -0.00799
 40 Cu   -0.00178   -0.00103    0.00230
 41 Cu   -0.00026    0.01011    0.00381
 42 Cu    0.00747    0.01181    0.01458
 43 Cu    0.00207    0.01173    0.00616
 44 Cu   -0.00627    0.00671    0.01462
 45 Cu    0.01110    0.00526   -0.00935
 46 Cu   -0.00421   -0.00313   -0.00161
 47 Cu   -0.00033   -0.00587   -0.01366
 48 Cu    0.00004   -0.00600   -0.00296
 49 Cu   -0.01858    0.00736    0.00680
 50 Cu   -0.00359   -0.01140   -0.00027
 51 Cu    0.00423   -0.02442    0.00973
 52 Cu   -0.00967    0.00218   -0.01676
 53 Cu    0.00876   -0.00683    0.01035
 54 Cl   -0.00103   -0.03066   -0.00329
 55 Cl   -0.01185    0.00681    0.04037
 56 Cl   -0.03708    0.06793   -0.02294
 57 Cl   -0.01529   -0.01193    0.01375
 58 Cl    0.01195    0.01147   -0.00675
 59 Cl   -0.07391    0.03596    0.01046
 60 Cl    0.00472    0.01990   -0.00269
 61 Cl    0.01422    0.02038    0.00164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.927473    1.787976    9.990359    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.595824    0.474442   11.845182    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.196593    0.498151   11.844879    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.873869    1.820810   13.688682    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.561745    0.515529   15.548858    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.175419    0.510982   15.536246    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.905127    1.833551   17.410694    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.476447    0.469398   19.194124    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.096744    0.507436   19.347456    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554851    3.134777   11.816170    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571935    3.125439   15.538001    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.620185    3.099939   19.294284    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.097058    1.850601    9.960587    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.838717    0.501396   11.821999    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114673    1.813623   13.692004    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.790897    0.517625   15.535460    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111516    1.826995   17.386495    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.751241    0.563000   19.279344    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.519544    1.746220   10.040751    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.418269    4.368330    9.881952    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.162752    3.129459   11.821077    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810124    3.118379   11.837392    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.491003    1.819885   13.692196    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.482096    4.421240   13.707336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180254    3.142177   15.541200    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800028    3.125033   15.552618    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.453568    1.823121   17.404446    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505128    4.438936   17.393996    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.276069    3.152367   19.337090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.889892    3.191886   19.186447    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.797154    4.402367   10.001385    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.895634    7.083096    9.991713    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.559145    5.746926   11.864171    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200353    5.719360   11.823794    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.866759    4.439350   13.698432    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.873912    7.043392   13.713893    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.564091    5.746678   15.577484    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.167980    5.748858   15.560246    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.876590    4.421272   17.429860    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.827349    7.071856   17.433406    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.562624    5.756245   19.346145    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.220331    5.782121   19.191430    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.053384    4.449212   10.011159    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.163271    7.076889   10.037408    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.766294    5.709075   11.861473    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101157    4.433664   13.722661    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108437    7.047236   13.697146    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809521    5.745598   15.564866    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.160991    4.433527   17.436908    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.101560    7.087188   17.423549    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.757655    5.728997   19.188360    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.523436    7.022443    9.978341    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495856    7.037414   13.720764    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.477380    7.071014   17.396411    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.194345    4.916434   21.050873    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.515102    2.800263    8.055977    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.099519    5.706942    8.131356    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.340389    1.496724   21.053862    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.777429    6.591849   21.051809    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.464198    1.489218    8.120850    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.035993    6.020258    8.285015    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.052276    2.152751   21.049433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:12:30 -4383.809095  -2.83
iter:   2 21:13:23 -4383.797958  -4.15  -3.10
iter:   3 21:14:16 -4383.794336c -4.65  -3.18
iter:   4 21:15:09 -4383.789147c -4.28  -3.23
iter:   5 21:16:02 -4383.787450c -5.33  -3.52
iter:   6 21:16:54 -4383.787511c -5.19  -3.65
iter:   7 21:17:47 -4383.787358c -5.77  -3.82
iter:   8 21:18:40 -4383.787392c -5.97  -4.02c
iter:   9 21:19:34 -4383.787219c -6.50  -4.20c
iter:  10 21:20:27 -4383.787153c -6.81  -4.33c
iter:  11 21:21:20 -4383.787115c -6.55  -4.38c
iter:  12 21:22:13 -4383.787105c -7.03  -4.49c
iter:  13 21:23:06 -4383.787104c -7.63c -4.67c

Converged after 13 iterations.

Dipole moment: (-49.289636, -29.663079, 0.125030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.121074
Potential:     -502.258752
External:        +0.000000
XC:            -4345.548975
Entropy (-ST):   -0.629195
Local:           -0.785854
--------------------------
Free energy:   -4384.101701
Extrapolated:  -4383.787104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73275    1.85642
  0   324     -0.70684    1.81782
  0   325     -0.48252    1.02858
  0   326     -0.45508    0.89183

  1   323     -0.70994    1.82289
  1   324     -0.58562    1.49611
  1   325     -0.53190    1.26875
  1   326     -0.43356    0.78712


Fermi level: -0.47680

No gap

Forces in eV/Ang:
  0 Cu   -0.01636    0.02034    0.02523
  1 Cu   -0.01069    0.00263   -0.03740
  2 Cu   -0.02203    0.00805    0.01496
  3 Cu   -0.00339   -0.00560   -0.00096
  4 Cu    0.00415   -0.00294    0.00681
  5 Cu    0.00901   -0.00558    0.00988
  6 Cu   -0.00237   -0.02115    0.01153
  7 Cu   -0.01838    0.00277    0.01192
  8 Cu   -0.00600   -0.01175    0.00821
  9 Cu   -0.00367    0.01406    0.00342
 10 Cu    0.00443   -0.01645   -0.00286
 11 Cu    0.00776   -0.00270    0.00060
 12 Cu    0.02220   -0.02439    0.02925
 13 Cu   -0.02992   -0.00374    0.01800
 14 Cu    0.01257   -0.00124   -0.02871
 15 Cu   -0.00264    0.01435   -0.00898
 16 Cu   -0.00563    0.00037    0.00327
 17 Cu   -0.01752   -0.01259    0.00154
 18 Cu   -0.00926   -0.00646    0.02766
 19 Cu    0.03041   -0.01618    0.00657
 20 Cu   -0.00576   -0.00928    0.00977
 21 Cu   -0.02833    0.00853    0.00630
 22 Cu    0.01496   -0.01069    0.00331
 23 Cu    0.00803    0.00057    0.00365
 24 Cu    0.00832   -0.01919    0.01161
 25 Cu    0.01067   -0.00176   -0.00291
 26 Cu    0.01141    0.00927    0.01500
 27 Cu   -0.00938    0.00327    0.00027
 28 Cu    0.00377    0.01053    0.01725
 29 Cu    0.01917   -0.00712    0.01505
 30 Cu    0.02472    0.02646   -0.01047
 31 Cu    0.01559   -0.01112   -0.01984
 32 Cu   -0.00177   -0.02254   -0.00520
 33 Cu   -0.00649   -0.00399    0.00298
 34 Cu   -0.00125   -0.00162   -0.00804
 35 Cu    0.02500    0.00877   -0.02391
 36 Cu    0.00228    0.00454   -0.02076
 37 Cu    0.00857   -0.00306   -0.01717
 38 Cu    0.00283    0.00127   -0.01528
 39 Cu   -0.01770   -0.01273   -0.01617
 40 Cu   -0.00412   -0.00009    0.01128
 41 Cu   -0.00617    0.01184    0.00127
 42 Cu    0.01557    0.03133    0.00557
 43 Cu    0.01164    0.00888    0.01875
 44 Cu    0.00751    0.02163    0.01636
 45 Cu    0.01826    0.00710   -0.00830
 46 Cu    0.00170    0.00038    0.01073
 47 Cu   -0.00342   -0.01310   -0.01720
 48 Cu    0.00919    0.00364   -0.01165
 49 Cu   -0.01084   -0.01201   -0.00519
 50 Cu    0.01658   -0.01570    0.00475
 51 Cu    0.01588   -0.02877    0.00863
 52 Cu   -0.01735    0.01759   -0.02273
 53 Cu    0.00284   -0.01544    0.00763
 54 Cl    0.03358   -0.03522   -0.01208
 55 Cl   -0.02555   -0.00476   -0.01504
 56 Cl   -0.02961    0.03371    0.02718
 57 Cl   -0.01256   -0.02069   -0.01267
 58 Cl   -0.03495    0.01959   -0.01132
 59 Cl   -0.01006    0.03443   -0.03903
 60 Cl   -0.01357    0.01828   -0.00256
 61 Cl    0.00816    0.00813   -0.00182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.923173    1.787389    9.987002    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.597041    0.476182   11.840493    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193638    0.496875   11.845226    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876906    1.820682   13.689653    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562285    0.514270   15.549347    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176944    0.508899   15.535108    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906718    1.830588   17.412711    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.471164    0.469532   19.194170    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.094272    0.507445   19.352580    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558007    3.136742   11.813713    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573187    3.122420   15.537804    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.622999    3.098410   19.292943    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.096033    1.854107    9.966420    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.835755    0.499717   11.829264    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118597    1.812908   13.689490    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.789737    0.518331   15.534319    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110748    1.826029   17.385861    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.746381    0.561442   19.278933    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.518536    1.745351   10.048155    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.425532    4.365797    9.884678    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.162732    3.128623   11.820010    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810999    3.121388   11.840667    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493397    1.818402   13.690039    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.483014    4.418668   13.706498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182423    3.138611   15.540998    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801497    3.123747   15.551091    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.453206    1.824252   17.406943    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504027    4.437263   17.394051    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.277816    3.152413   19.340336    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.894527    3.191600   19.186816    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.802184    4.406684    9.995328    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.898165    7.089100    9.990453    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.560293    5.744980   11.862433    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198572    5.718235   11.823826    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.867734    4.439459   13.699569    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877115    7.043057   13.712409    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.563150    5.745973   15.578148    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.168627    5.747439   15.560835    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.877677    4.418990   17.429328    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.823856    7.071089   17.431306    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.562140    5.755115   19.342787    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.218855    5.783551   19.191274    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.056192    4.454290   10.013450    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.165019    7.079557   10.039395    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.765783    5.710019   11.863303    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.104210    4.434063   13.721839    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108081    7.045337   13.697372    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808763    5.743653   15.563237    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.161315    4.432377   17.435337    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.097633    7.087970   17.424162    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.757533    5.727801   19.189953    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.524451    7.016696    9.979047    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493789    7.036748   13.718629    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.477585    7.070006   17.397676    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.198135    4.911324   21.048488    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.513201    2.798710    8.059264    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.089278    5.719586    8.133275    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.341145    1.490781   21.052483    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.776368    6.594295   21.049865    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.456706    1.496099    8.115888    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.031038    6.026880    8.284668    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.051457    2.157899   21.048418    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:24:28 -4383.808363  -3.54
iter:   2 21:25:20 -4383.807677  -4.31  -3.13
iter:   3 21:26:13 -4383.793290c -5.06  -3.21
iter:   4 21:27:05 -4383.791844c -4.92  -3.49
iter:   5 21:27:58 -4383.791516c -5.89  -3.76
iter:   6 21:28:51 -4383.791453c -5.73  -3.92
iter:   7 21:29:43 -4383.791452c -6.38  -4.13c
iter:   8 21:30:36 -4383.791481c -6.48  -4.30c
iter:   9 21:31:29 -4383.791411c -6.94  -4.51c
iter:  10 21:32:22 -4383.791383c -6.64  -4.61c
iter:  11 21:33:15 -4383.791384c -7.81c -4.78c

Converged after 11 iterations.

Dipole moment: (-47.879393, -29.709797, 0.132705) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.255869
Potential:     -502.363368
External:        +0.000000
XC:            -4345.584735
Entropy (-ST):   -0.628815
Local:           -0.784742
--------------------------
Free energy:   -4384.105791
Extrapolated:  -4383.791384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73060    1.85581
  0   324     -0.70544    1.81830
  0   325     -0.48111    1.02999
  0   326     -0.45407    0.89519

  1   323     -0.70883    1.82383
  1   324     -0.58411    1.49679
  1   325     -0.53185    1.27635
  1   326     -0.43072    0.78165


Fermi level: -0.47511

No gap

Forces in eV/Ang:
  0 Cu   -0.00618    0.02178    0.01383
  1 Cu   -0.01934   -0.00482   -0.01754
  2 Cu   -0.01931    0.01208    0.01544
  3 Cu   -0.01406   -0.00690   -0.00876
  4 Cu    0.00372   -0.00333    0.00446
  5 Cu   -0.00049   -0.00324    0.01247
  6 Cu   -0.00416   -0.01699    0.00503
  7 Cu   -0.01419   -0.00575    0.00157
  8 Cu   -0.01221   -0.01429   -0.00247
  9 Cu   -0.00616    0.01352    0.01102
 10 Cu    0.00591   -0.00760   -0.00256
 11 Cu    0.00444    0.00290   -0.00251
 12 Cu    0.02258   -0.02739    0.00404
 13 Cu   -0.01140    0.00090   -0.01273
 14 Cu    0.00752    0.00329   -0.02257
 15 Cu    0.00718    0.00879   -0.01194
 16 Cu   -0.00303    0.00014    0.00290
 17 Cu   -0.00807   -0.01197    0.00052
 18 Cu   -0.01038    0.00847   -0.00154
 19 Cu    0.02335   -0.02070    0.00751
 20 Cu   -0.01202   -0.00239    0.01053
 21 Cu   -0.02227   -0.00210   -0.00389
 22 Cu    0.00513   -0.00712    0.01066
 23 Cu    0.00232    0.01111    0.00853
 24 Cu    0.00321   -0.00926    0.01082
 25 Cu    0.01067    0.00162   -0.00292
 26 Cu    0.01278    0.00287    0.00787
 27 Cu    0.00222    0.00982    0.00523
 28 Cu    0.00824    0.01415    0.01055
 29 Cu    0.01197   -0.00617    0.00993
 30 Cu    0.01648    0.00078    0.01520
 31 Cu    0.00186   -0.00140    0.00617
 32 Cu    0.00245   -0.00833    0.00051
 33 Cu    0.00195   -0.00225   -0.00411
 34 Cu    0.00061   -0.00715   -0.00897
 35 Cu    0.00674    0.00766   -0.01648
 36 Cu    0.00825    0.00784   -0.02681
 37 Cu    0.00526   -0.00117   -0.02166
 38 Cu    0.00081    0.00351   -0.01877
 39 Cu   -0.00593   -0.01082   -0.00927
 40 Cu   -0.00339   -0.00065    0.01745
 41 Cu   -0.00104    0.01106   -0.01256
 42 Cu    0.01691    0.01853   -0.00143
 43 Cu    0.00590   -0.00467    0.01070
 44 Cu    0.01217    0.01725    0.01119
 45 Cu    0.01150   -0.00037   -0.00314
 46 Cu    0.00512    0.00342    0.00954
 47 Cu   -0.00437   -0.00887   -0.01375
 48 Cu    0.00778    0.00722   -0.00929
 49 Cu   -0.00211   -0.01658   -0.01247
 50 Cu    0.01047   -0.02279   -0.01187
 51 Cu    0.01751   -0.01234    0.00770
 52 Cu   -0.00985    0.02017   -0.01203
 53 Cu   -0.00364   -0.01638    0.00387
 54 Cl    0.02019   -0.02983    0.00633
 55 Cl   -0.02749   -0.00348    0.00294
 56 Cl   -0.03190    0.01124   -0.03770
 57 Cl    0.00453   -0.02047    0.00850
 58 Cl   -0.00914    0.01901    0.01428
 59 Cl   -0.00778    0.04776    0.01474
 60 Cl   -0.00942    0.02697    0.00261
 61 Cl   -0.00283    0.00652    0.01694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.920549    1.789364    9.983136    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.595570    0.479213   11.831898    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.188446    0.497790   11.847171    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879688    1.818862   13.690997    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562817    0.511373   15.550627    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.178146    0.505005   15.535866    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.907129    1.823873   17.414589    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.460331    0.467125   19.195134    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.087614    0.506720   19.353289    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.561263    3.138922   11.812736    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575941    3.117954   15.536969    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.628517    3.095083   19.291814    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.097984    1.853956    9.977048    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.830343    0.496947   11.835623    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124484    1.812353   13.684118    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.789591    0.519526   15.530726    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109037    1.824562   17.385941    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.737289    0.559222   19.279478    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.517000    1.745103   10.053401    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.440069    4.362977    9.895521    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.163146    3.125678   11.819932    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810650    3.123666   11.844333    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497256    1.815314   13.689504    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.484624    4.416069   13.705207    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185792    3.133437   15.541822    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804739    3.122894   15.548784    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.454893    1.825923   17.409414    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.503414    4.436695   17.394917    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.282550    3.152778   19.342244    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.903201    3.191098   19.188910    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.813274    4.411764    9.990612    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.900040    7.090070    9.991904    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.561275    5.740668   11.861387    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196925    5.716830   11.825147    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.870121    4.436838   13.698410    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881528    7.043641   13.707347    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.563352    5.745544   15.573495    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.169675    5.744528   15.556521    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.878678    4.416804   17.426389    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.817720    7.067970   17.427876    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560669    5.753805   19.342205    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.215414    5.784748   19.191796    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.064132    4.463549   10.016700    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.165375    7.081877   10.043889    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.767198    5.712933   11.867513    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.109308    4.433688   13.720331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107989    7.043685   13.698215    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806774    5.739784   15.558457    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.163666    4.431853   17.432910    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.092794    7.085982   17.422292    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.758386    5.724173   19.191202    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.526777    7.008034    9.983620    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490356    7.039068   13.714328    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.475618    7.064920   17.399305    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.197058    4.897995   21.044761    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.508264    2.806426    8.064880    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.062764    5.736443    8.128774    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.346309    1.474706   21.052281    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.782779    6.602709   21.046213    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.447450    1.524393    8.113585    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.023893    6.040127    8.284955    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.047396    2.170505   21.050859    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:34:37 -4383.915894  -3.07
iter:   2 21:35:31 -4383.920765  -3.46  -2.72
iter:   3 21:36:24 -4383.802517c -4.21  -2.77
iter:   4 21:37:17 -4383.799007c -4.79  -3.27
iter:   5 21:38:10 -4383.798495c -5.26  -3.47
iter:   6 21:39:03 -4383.798104c -5.91  -3.69
iter:   7 21:39:56 -4383.798206c -5.60  -3.82
iter:   8 21:40:49 -4383.798082c -6.83  -3.94
iter:   9 21:41:42 -4383.798073c -6.63  -4.06c
iter:  10 21:42:34 -4383.798046c -5.90  -4.11c
iter:  11 21:43:27 -4383.797956c -6.64  -4.32c
iter:  12 21:44:19 -4383.797952c -7.42c -4.56c

Converged after 12 iterations.

Dipole moment: (-44.818911, -29.907658, 0.141706) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.279733
Potential:     -502.363743
External:        +0.000000
XC:            -4345.615174
Entropy (-ST):   -0.628146
Local:           -0.784695
--------------------------
Free energy:   -4384.112024
Extrapolated:  -4383.797952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73103    1.85503
  0   324     -0.70725    1.81961
  0   325     -0.48244    1.03158
  0   326     -0.45591    0.89929

  1   323     -0.71133    1.82620
  1   324     -0.58454    1.49456
  1   325     -0.53505    1.28640
  1   326     -0.42763    0.76217


Fermi level: -0.47612

No gap

Forces in eV/Ang:
  0 Cu    0.00348    0.00721    0.00550
  1 Cu   -0.01201   -0.01618    0.01187
  2 Cu   -0.00854    0.01200    0.00507
  3 Cu   -0.01805   -0.00597   -0.01086
  4 Cu   -0.00183   -0.00372    0.00042
  5 Cu   -0.00819   -0.00034    0.01159
  6 Cu   -0.00300   -0.00009   -0.00344
  7 Cu   -0.01039   -0.00359   -0.00698
  8 Cu   -0.01500   -0.01672   -0.00079
  9 Cu    0.00379    0.01434    0.00806
 10 Cu    0.00476    0.00044    0.00283
 11 Cu    0.00532    0.00504   -0.00080
 12 Cu   -0.00457   -0.01429   -0.02048
 13 Cu    0.00735    0.01028   -0.03409
 14 Cu   -0.00212    0.00218   -0.00198
 15 Cu    0.01725   -0.00005   -0.00323
 16 Cu    0.00328   -0.00316   -0.00132
 17 Cu   -0.00275   -0.00554    0.00508
 18 Cu   -0.00057    0.01270   -0.02367
 19 Cu    0.00855   -0.01927   -0.00785
 20 Cu   -0.01913    0.00823    0.01286
 21 Cu   -0.00048   -0.01025   -0.01198
 22 Cu   -0.00982    0.00464    0.01642
 23 Cu   -0.00218    0.01450    0.01492
 24 Cu   -0.00103    0.00096    0.00863
 25 Cu    0.00917   -0.00013    0.00026
 26 Cu    0.00735   -0.00859   -0.00194
 27 Cu    0.01414    0.00482    0.00178
 28 Cu    0.01121    0.01019    0.00907
 29 Cu    0.00491   -0.01289    0.00716
 30 Cu    0.01627   -0.00751    0.00735
 31 Cu   -0.00519    0.01546    0.00926
 32 Cu    0.01168    0.01341    0.01307
 33 Cu    0.01280   -0.00374   -0.00642
 34 Cu    0.00363   -0.00608    0.00194
 35 Cu   -0.01475    0.00180    0.00237
 36 Cu    0.01047    0.00543   -0.01680
 37 Cu   -0.00076    0.00233   -0.01050
 38 Cu    0.00454   -0.00019   -0.01430
 39 Cu    0.00790   -0.00645   -0.00285
 40 Cu    0.00094   -0.00690    0.00592
 41 Cu    0.00552    0.00283   -0.01855
 42 Cu    0.00991   -0.01373   -0.01025
 43 Cu    0.00553   -0.00516   -0.00335
 44 Cu    0.01894    0.00281    0.01067
 45 Cu   -0.00103   -0.00926    0.00542
 46 Cu    0.00476    0.00386    0.00539
 47 Cu   -0.00093   -0.00006   -0.00386
 48 Cu    0.00227    0.00516   -0.00828
 49 Cu    0.00368   -0.01280   -0.01468
 50 Cu    0.00198   -0.01317   -0.01147
 51 Cu    0.00387    0.01444   -0.00815
 52 Cu    0.00219    0.00992    0.00585
 53 Cu   -0.01104   -0.01109   -0.00318
 54 Cl    0.01630   -0.02245    0.01553
 55 Cl   -0.02311   -0.01173    0.02739
 56 Cl   -0.01163   -0.01680   -0.03408
 57 Cl   -0.01218   -0.00969    0.00825
 58 Cl   -0.02397    0.00909    0.01940
 59 Cl   -0.00844    0.03847    0.02920
 60 Cl    0.00613    0.01634    0.01063
 61 Cl    0.00893   -0.00912    0.01082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.918873    1.792674    9.983895    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592686    0.479052   11.828762    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.184976    0.500578   11.848580    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877770    1.817832   13.690453    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562960    0.510507   15.551389    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.177988    0.504076   15.538180    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.907024    1.821453   17.415756    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.456680    0.466467   19.195297    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.085525    0.503588   19.353012    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560532    3.141571   11.813343    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577425    3.116771   15.536894    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.629957    3.095839   19.290936    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.097064    1.851393    9.980583    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.827802    0.497376   11.833743    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.125512    1.813079   13.681138    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.791812    0.520844   15.528946    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108804    1.824146   17.385790    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.735195    0.556643   19.279904    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.514664    1.745683   10.051738    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.445229    4.359806    9.896546    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.160500    3.125393   11.821707    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807778    3.124017   11.843241    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497175    1.815217   13.691648    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.484966    4.417327   13.706356    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.186747    3.131716   15.543522    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806887    3.123186   15.547983    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.456771    1.826030   17.410992    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504374    4.437330   17.395593    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.284167    3.154666   19.344813    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.905957    3.189050   19.191365    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.818410    4.413498    9.991313    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.901005    7.088522    9.992314    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.562920    5.740584   11.863137    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198536    5.716271   11.825018    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.871425    4.435267   13.697423    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882466    7.045236   13.704720    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.565215    5.746619   15.568180    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.170392    5.744122   15.552734    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.879530    4.416983   17.423268    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.817128    7.066164   17.425944    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560775    5.753000   19.344147    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.214894    5.786779   19.190607    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.067447    4.465415   10.016908    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.166572    7.082336   10.046080    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.770288    5.715529   11.870761    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.110805    4.433178   13.719972    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108476    7.044648   13.699418    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806062    5.738678   15.555742    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.164907    4.432525   17.430729    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.092576    7.083325   17.419255    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.760596    5.720240   19.189964    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.529593    7.006488    9.984245    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489180    7.042547   13.712904    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.474273    7.061467   17.399720    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.206294    4.888816   21.046264    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.502004    2.806281    8.066906    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.056679    5.736587    8.125053    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.340873    1.472677   21.053193    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.772851    6.608363   21.048118    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.442221    1.531272    8.116098    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.027644    6.043773    8.285499    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.052119    2.169148   21.053300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:45:41 -4383.843168  -3.64
iter:   2 21:46:34 -4383.844940  -3.91  -2.95
iter:   3 21:47:26 -4383.801607c -4.61  -2.98
iter:   4 21:48:18 -4383.800694c -5.67  -3.57
iter:   5 21:49:11 -4383.800504c -5.34  -3.71
iter:   6 21:50:04 -4383.800329c -6.33  -4.02c
iter:   7 21:50:56 -4383.800311c -6.34  -4.15c
iter:   8 21:51:49 -4383.800309c -6.96  -4.23c
iter:   9 21:52:41 -4383.800288c -6.94  -4.33c
iter:  10 21:53:33 -4383.800284c -7.36  -4.59c
iter:  11 21:54:25 -4383.800285c -7.10  -4.65c
iter:  12 21:55:18 -4383.800288c -8.10c -4.93c

Converged after 12 iterations.

Dipole moment: (-43.693438, -29.975332, 0.137826) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.276543
Potential:     -502.373693
External:        +0.000000
XC:            -4345.603697
Entropy (-ST):   -0.628025
Local:           -0.785429
--------------------------
Free energy:   -4384.114300
Extrapolated:  -4383.800288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73191    1.85450
  0   324     -0.70864    1.81982
  0   325     -0.48474    1.03673
  0   326     -0.45735    0.90014

  1   323     -0.71373    1.82799
  1   324     -0.58552    1.49349
  1   325     -0.53673    1.28828
  1   326     -0.42790    0.75750


Fermi level: -0.47739

No gap

Forces in eV/Ang:
  0 Cu    0.00117   -0.00393    0.00354
  1 Cu   -0.00091   -0.01674    0.02058
  2 Cu    0.00699    0.00370   -0.00437
  3 Cu   -0.01154   -0.00255   -0.00206
  4 Cu   -0.00157   -0.00084   -0.00140
  5 Cu   -0.00711    0.00255    0.00616
  6 Cu    0.00299    0.00617   -0.00063
  7 Cu   -0.00308    0.00087   -0.00680
  8 Cu   -0.01460   -0.00962    0.00320
  9 Cu    0.00143    0.00599    0.00221
 10 Cu    0.00260    0.00281    0.00349
 11 Cu    0.00830    0.00329   -0.00119
 12 Cu   -0.01057   -0.00074   -0.01882
 13 Cu    0.00783    0.01406   -0.01838
 14 Cu   -0.01044   -0.00003    0.00382
 15 Cu    0.00829   -0.00317    0.00449
 16 Cu    0.00496   -0.00152    0.00026
 17 Cu   -0.00524   -0.00774    0.00274
 18 Cu   -0.00447   -0.00335    0.00324
 19 Cu    0.00208   -0.00017    0.00565
 20 Cu   -0.00092    0.01106    0.00909
 21 Cu    0.00684   -0.00406   -0.00176
 22 Cu   -0.01317    0.00762    0.00772
 23 Cu   -0.00053    0.00736    0.00492
 24 Cu    0.00046    0.00350    0.00403
 25 Cu    0.00236   -0.00227    0.00374
 26 Cu   -0.00123   -0.01141   -0.00205
 27 Cu    0.01418   -0.00896   -0.00520
 28 Cu    0.01128    0.00112    0.00770
 29 Cu    0.00290   -0.00975   -0.00389
 30 Cu    0.00727   -0.00190   -0.00118
 31 Cu   -0.00436    0.00590   -0.00181
 32 Cu    0.01184    0.01852    0.00808
 33 Cu    0.02385   -0.00171   -0.00730
 34 Cu    0.00347   -0.00145    0.00965
 35 Cu   -0.01764   -0.00186    0.00647
 36 Cu    0.00352   -0.00179   -0.00142
 37 Cu   -0.00160    0.00181    0.00102
 38 Cu    0.00481   -0.00223   -0.00219
 39 Cu    0.00412   -0.00208    0.00450
 40 Cu    0.00225   -0.00564    0.00869
 41 Cu   -0.00189   -0.01064   -0.00434
 42 Cu    0.00982   -0.01825   -0.00276
 43 Cu    0.00262   -0.00493    0.00004
 44 Cu    0.01075   -0.00957   -0.00209
 45 Cu   -0.00621   -0.01014    0.00462
 46 Cu    0.00057    0.00885   -0.00217
 47 Cu    0.00379    0.00620    0.00357
 48 Cu    0.00227   -0.00293   -0.00016
 49 Cu    0.00759   -0.00371   -0.00549
 50 Cu    0.00240   -0.00441   -0.00140
 51 Cu   -0.00109    0.01757   -0.00297
 52 Cu    0.00838   -0.00202    0.00963
 53 Cu   -0.00600    0.00177   -0.01067
 54 Cl    0.00453   -0.01051   -0.00983
 55 Cl   -0.02430    0.00502   -0.03146
 56 Cl   -0.03069   -0.00373   -0.01061
 57 Cl    0.00722   -0.01934   -0.00565
 58 Cl    0.00632   -0.00039   -0.00356
 59 Cl    0.00295    0.04512    0.00514
 60 Cl   -0.02069    0.01799   -0.00344
 61 Cl   -0.00511    0.00201    0.00706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.918364    1.794206    9.981794    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.589792    0.477569   11.826074    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.180653    0.504137   11.849985    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876462    1.814571   13.690273    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562656    0.506979   15.552364    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176928    0.500807   15.541642    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906641    1.816319   17.415906    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.444589    0.463962   19.194958    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.074955    0.499570   19.352103    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.565346    3.145983   11.813876    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581043    3.113419   15.537371    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.637079    3.093467   19.290194    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.096301    1.850522    9.987512    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.824984    0.498589   11.831440    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.129040    1.812635   13.677701    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.795341    0.521058   15.525955    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108364    1.822026   17.385598    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.725450    0.553406   19.282111    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.513164    1.746120   10.052632    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460504    4.356640    9.907974    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.158490    3.124827   11.824759    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.809417    3.123101   11.844634    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497594    1.814093   13.695091    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486294    4.417952   13.707883    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189825    3.127951   15.546361    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811376    3.122009   15.546637    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.459643    1.824406   17.411558    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507980    4.436492   17.395935    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.291903    3.155608   19.347701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.915065    3.185044   19.194330    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.832971    4.417227    9.987588    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.901031    7.089502    9.993955    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.567114    5.740761   11.865843    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202025    5.714744   11.825268    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874713    4.431447   13.697456    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881876    7.045683   13.701668    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.567393    5.746459   15.561069    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.170791    5.741763   15.547204    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881979    4.414704   17.418249    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.813357    7.061762   17.422912    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.559689    5.749893   19.344796    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.211867    5.785921   19.189183    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.078483    4.468629   10.018017    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.167482    7.083659   10.050053    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.776491    5.716921   11.876309    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114407    4.430014   13.720249    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108835    7.044875   13.700543    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804651    5.735837   15.551382    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.167529    4.432500   17.427300    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.089680    7.078925   17.414318    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.762183    5.715584   19.190310    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.530666    7.004063    9.987124    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.487708    7.045612   13.711340    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.469318    7.054856   17.399323    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.208671    4.869620   21.043392    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.491792    2.816764    8.071777    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.025217    5.748402    8.117828    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.342096    1.453749   21.052450    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.773799    6.619255   21.044841    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.428385    1.568277    8.115692    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.022855    6.058840    8.286473    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.051335    2.179554   21.057343    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:56:40 -4383.901288  -3.07
iter:   2 21:57:34 -4383.886659  -3.57  -2.77
iter:   3 21:58:27 -4383.808247c -4.29  -2.84
iter:   4 21:59:20 -4383.805638c -5.36  -3.30
iter:   5 22:00:13 -4383.805044c -4.91  -3.46
iter:   6 22:01:06 -4383.804617c -5.65  -3.74
iter:   7 22:01:59 -4383.804676c -5.77  -3.88
iter:   8 22:02:53 -4383.804621c -6.81  -4.01c
iter:   9 22:03:46 -4383.804541c -6.19  -4.12c
iter:  10 22:04:39 -4383.804547c -6.62  -4.37c
iter:  11 22:05:33 -4383.804541c -6.63  -4.44c
iter:  12 22:06:26 -4383.804539c -7.54c -4.68c

Converged after 12 iterations.

Dipole moment: (-39.098999, -30.183937, 0.147062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.434777
Potential:     -502.507288
External:        +0.000000
XC:            -4345.636469
Entropy (-ST):   -0.627046
Local:           -0.782036
--------------------------
Free energy:   -4384.118062
Extrapolated:  -4383.804539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73296    1.85432
  0   324     -0.71027    1.82055
  0   325     -0.48761    1.04518
  0   326     -0.45857    0.90033

  1   323     -0.71727    1.83166
  1   324     -0.58611    1.49125
  1   325     -0.54030    1.29922
  1   326     -0.42400    0.73374


Fermi level: -0.47857

No gap

Forces in eV/Ang:
  0 Cu   -0.01057   -0.01340   -0.00466
  1 Cu    0.01232   -0.00920    0.02264
  2 Cu    0.02161   -0.00772   -0.01075
  3 Cu   -0.00121    0.00486    0.00886
  4 Cu   -0.00327    0.00539   -0.00638
  5 Cu   -0.00112    0.00770   -0.00517
  6 Cu    0.01067    0.01506    0.00474
  7 Cu    0.00248    0.00027   -0.01356
  8 Cu   -0.00599   -0.00244   -0.00249
  9 Cu   -0.00397   -0.00855   -0.00623
 10 Cu   -0.00250    0.00380    0.00235
 11 Cu    0.00976    0.00320   -0.00306
 12 Cu   -0.01855    0.01153   -0.02514
 13 Cu    0.00721    0.01378    0.01244
 14 Cu   -0.02144   -0.00328    0.01164
 15 Cu   -0.00794   -0.00595    0.01498
 16 Cu    0.00659   -0.00027    0.00055
 17 Cu   -0.00682   -0.00954   -0.00146
 18 Cu   -0.00901   -0.00144   -0.00465
 19 Cu   -0.00820    0.01677   -0.00442
 20 Cu    0.01798    0.01109    0.00153
 21 Cu    0.01076    0.00356    0.01024
 22 Cu   -0.01561    0.01249   -0.00382
 23 Cu    0.00445   -0.00486   -0.00562
 24 Cu    0.00082    0.00601   -0.00563
 25 Cu   -0.00670   -0.00518    0.00621
 26 Cu   -0.01250   -0.01411    0.00107
 27 Cu    0.01157   -0.02192   -0.00805
 28 Cu    0.01023   -0.01365   -0.00273
 29 Cu    0.00309   -0.00462   -0.01772
 30 Cu   -0.00096    0.00587   -0.00923
 31 Cu    0.00431   -0.00480   -0.01643
 32 Cu    0.01205    0.01803   -0.00226
 33 Cu    0.02478    0.00187   -0.00482
 34 Cu    0.00193    0.00609    0.01340
 35 Cu   -0.01060   -0.00301    0.00871
 36 Cu   -0.00633   -0.00977    0.01831
 37 Cu   -0.00193    0.00260    0.01669
 38 Cu    0.00539   -0.00348    0.01531
 39 Cu    0.00026    0.00313    0.01303
 40 Cu    0.00651   -0.00580   -0.00573
 41 Cu    0.00005   -0.01807    0.00293
 42 Cu    0.00323   -0.01767   -0.00083
 43 Cu   -0.00475   -0.01439   -0.00799
 44 Cu    0.00775   -0.01726   -0.01828
 45 Cu   -0.00965   -0.00464    0.00123
 46 Cu   -0.00498    0.01561   -0.01131
 47 Cu    0.01246    0.01258    0.01102
 48 Cu    0.00307   -0.01194    0.01206
 49 Cu    0.01004    0.00653    0.00990
 50 Cu   -0.00286    0.00262   -0.00208
 51 Cu   -0.00588    0.01969   -0.00455
 52 Cu    0.01521   -0.01612    0.01090
 53 Cu    0.00465    0.01406   -0.00957
 54 Cl   -0.00104   -0.00108   -0.01148
 55 Cl   -0.02529    0.00366   -0.02242
 56 Cl   -0.01652   -0.01058    0.01477
 57 Cl   -0.00221   -0.00517    0.00321
 58 Cl    0.00510   -0.00959   -0.00172
 59 Cl    0.02508    0.03563    0.00314
 60 Cl   -0.01710    0.00051    0.00845
 61 Cl    0.00045   -0.01194    0.00793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.919161    1.793546    9.982399    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.590664    0.476156   11.828859    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.182447    0.503968   11.849097    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.875618    1.814482   13.690535    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562133    0.507106   15.551805    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176397    0.501415   15.541763    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.907220    1.817558   17.415758    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.443690    0.463614   19.193460    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.072900    0.498781   19.351099    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.565763    3.145569   11.813372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581076    3.113742   15.537832    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.638733    3.093187   19.290237    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.094900    1.850903    9.984356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826009    0.500498   11.831028    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.127023    1.812266   13.679053    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.795208    0.520354   15.527077    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109028    1.821761   17.385597    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.723953    0.552967   19.282565    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.512856    1.746224   10.050938    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460468    4.357626    9.908358    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.159327    3.125937   11.825222    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810779    3.122355   11.845150    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.495785    1.815242   13.695539    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.486684    4.417995   13.707972    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189895    3.128576   15.546383    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811134    3.121422   15.547341    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.458889    1.822543   17.411065    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.509742    4.434728   17.395181    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.294004    3.154281   19.347390    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.916049    3.184075   19.192970    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.833786    4.417431    9.987259    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.900871    7.088756    9.993875    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568661    5.742459   11.866518    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204881    5.714692   11.824900    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874986    4.431476   13.698515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880192    7.045301   13.702626    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.567171    5.745579   15.561988    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.170436    5.741845   15.548173    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882755    4.414338   17.419225    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.813308    7.061359   17.424078    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560077    5.749006   19.345130    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.212151    5.783687   19.188983    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.079652    4.466175   10.017764    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.167304    7.081968   10.049536    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.778236    5.715301   11.875222    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113518    4.428975   13.720680    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108451    7.046411   13.699699    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805724    5.736798   15.552204    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.168165    4.431814   17.428149    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.090579    7.078804   17.414646    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.761681    5.715817   19.189764    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.529613    7.006566    9.986536    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489201    7.044404   13.712552    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.468875    7.055378   17.398242    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.205023    4.868531   21.042313    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.488683    2.818395    8.070840    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.019924    5.749011    8.117467    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.341952    1.450673   21.052786    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.777301    6.618357   21.044034    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.432365    1.576334    8.115791    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.020649    6.059870    8.287794    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.051338    2.179995   21.058503    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:07:48 -4383.822388  -4.10
iter:   2 22:08:41 -4383.824397  -4.34  -3.17
iter:   3 22:09:34 -4383.807115c -5.09  -3.18
iter:   4 22:10:27 -4383.806746c -5.48  -3.79
iter:   5 22:11:19 -4383.806670c -6.47  -4.03c
iter:   6 22:12:12 -4383.806641c -6.48  -4.22c
iter:   7 22:13:04 -4383.806620c -7.29  -4.40c
iter:   8 22:13:57 -4383.806625c -6.73  -4.50c
iter:   9 22:14:50 -4383.806623c -7.97c -4.74c

Converged after 9 iterations.

Dipole moment: (-38.881037, -30.198087, 0.145312) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.360533
Potential:     -502.443928
External:        +0.000000
XC:            -4345.627937
Entropy (-ST):   -0.626835
Local:           -0.781873
--------------------------
Free energy:   -4384.120041
Extrapolated:  -4383.806623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73308    1.85463
  0   324     -0.71035    1.82085
  0   325     -0.48739    1.04458
  0   326     -0.45812    0.89861

  1   323     -0.71756    1.83227
  1   324     -0.58610    1.49162
  1   325     -0.54038    1.30007
  1   326     -0.42313    0.73017


Fermi level: -0.47846

No gap

Forces in eV/Ang:
  0 Cu   -0.00954   -0.00702    0.00644
  1 Cu    0.00535   -0.00102    0.00690
  2 Cu    0.01381   -0.00507   -0.00566
  3 Cu    0.00024    0.00609    0.00594
  4 Cu   -0.00220    0.00420   -0.00271
  5 Cu   -0.00019    0.00518   -0.00629
  6 Cu    0.00380    0.00809    0.00190
  7 Cu    0.00443    0.00050   -0.00274
  8 Cu   -0.00298   -0.00132    0.00419
  9 Cu   -0.00314   -0.01024    0.00115
 10 Cu   -0.00371    0.00115    0.00025
 11 Cu    0.00574   -0.00022    0.00114
 12 Cu   -0.01328    0.00033   -0.01353
 13 Cu    0.00430    0.00621    0.00494
 14 Cu   -0.01153   -0.00212    0.00945
 15 Cu   -0.01041   -0.00437    0.01165
 16 Cu    0.00369   -0.00106   -0.00068
 17 Cu   -0.00272   -0.00742    0.00177
 18 Cu   -0.00533   -0.00042    0.00104
 19 Cu   -0.00488    0.00986   -0.00624
 20 Cu    0.01551    0.00569   -0.00365
 21 Cu    0.00124    0.00339    0.00273
 22 Cu   -0.00889    0.00684   -0.00323
 23 Cu    0.00582   -0.00194   -0.00014
 24 Cu    0.00024    0.00516   -0.00556
 25 Cu   -0.00503   -0.00240    0.00569
 26 Cu   -0.00500   -0.00686    0.00207
 27 Cu    0.00545   -0.01120   -0.00636
 28 Cu    0.00959   -0.01257    0.00433
 29 Cu   -0.00088   -0.00758   -0.00268
 30 Cu    0.00031    0.00297   -0.00198
 31 Cu    0.00281    0.00525   -0.00611
 32 Cu    0.00884    0.00726   -0.00378
 33 Cu    0.01220    0.00234   -0.00056
 34 Cu   -0.00061    0.00685    0.00770
 35 Cu    0.00121   -0.00357    0.00886
 36 Cu   -0.00652   -0.00707    0.01336
 37 Cu    0.00195    0.00224    0.01473
 38 Cu    0.00481   -0.00002    0.01028
 39 Cu    0.00083    0.00236    0.00499
 40 Cu    0.00395   -0.00280   -0.00731
 41 Cu    0.00474   -0.01073    0.00240
 42 Cu    0.00158   -0.01015    0.00548
 43 Cu    0.00396   -0.00148   -0.00101
 44 Cu    0.00394   -0.01043   -0.01350
 45 Cu   -0.00074    0.00453    0.00301
 46 Cu   -0.00173    0.00568   -0.00448
 47 Cu    0.00922    0.00558    0.00915
 48 Cu    0.00365   -0.00895    0.00628
 49 Cu    0.00387    0.00170    0.00935
 50 Cu   -0.00172   -0.00122    0.00192
 51 Cu   -0.00243    0.01315    0.00418
 52 Cu    0.00869   -0.01321    0.00896
 53 Cu    0.00444    0.00764   -0.00613
 54 Cl    0.01308   -0.01947   -0.01227
 55 Cl   -0.02795    0.01245   -0.02124
 56 Cl   -0.02326   -0.00228   -0.00185
 57 Cl    0.00318   -0.01311   -0.00575
 58 Cl   -0.00097    0.00066   -0.00823
 59 Cl    0.00793    0.03126   -0.01759
 60 Cl   -0.03539    0.00301   -0.01395
 61 Cl    0.00510    0.00551   -0.01303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.920530    1.792413    9.983440    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592163    0.473727   11.833644    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185530    0.503679   11.847571    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.874169    1.814329   13.690985    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.561235    0.507323   15.550843    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.175483    0.502459   15.541972    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.908216    1.819686   17.415504    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.442146    0.463016   19.190887    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.069367    0.497424   19.349374    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.566478    3.144859   11.812505    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581132    3.114297   15.538623    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.641576    3.092706   19.290310    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.092491    1.851559    9.978931    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.827772    0.503778   11.830321    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.123556    1.811632   13.681376    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794980    0.519143   15.529006    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110168    1.821307   17.385596    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.721382    0.552213   19.283346    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.512327    1.746404   10.048026    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460406    4.359321    9.909018    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.160765    3.127843   11.826018    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813118    3.121073   11.846037    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492675    1.817216   13.696308    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.487354    4.418067   13.708125    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190016    3.129648   15.546421    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810717    3.120414   15.548550    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.457594    1.819343   17.410219    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.512770    4.431696   17.393885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.297614    3.152001   19.346854    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.917739    3.182411   19.190633    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.835186    4.417783    9.986693    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.900595    7.087475    9.993737    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571319    5.745377   11.867679    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209788    5.714602   11.824267    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875454    4.431526   13.700336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877299    7.044645   13.704273    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.566791    5.744066   15.563569    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.169826    5.741986   15.549839    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884089    4.413710   17.420902    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.813222    7.060666   17.426082    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560743    5.747482   19.345704    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.212639    5.779849   19.188639    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.081661    4.461957   10.017330    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.167000    7.079061   10.048648    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.781236    5.712515   11.873353    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.111991    4.427189   13.721420    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107790    7.049053   13.698249    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807568    5.738450   15.553618    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.169259    4.430634   17.429608    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.092123    7.078596   17.415210    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.760817    5.716216   19.188824    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.527803    7.010868    9.985525    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491767    7.042328   13.714636    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.468115    7.056276   17.396384    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.198752    4.866660   21.040460    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.483341    2.821198    8.069229    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.010825    5.750058    8.116845    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.341703    1.445385   21.053364    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.783319    6.616813   21.042647    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.439205    1.590181    8.115960    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.016857    6.061639    8.290064    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.051344    2.180751   21.060496    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:16:13 -4383.834781  -3.69
iter:   2 22:17:07 -4383.836506  -4.13  -3.06
iter:   3 22:18:01 -4383.809985c -4.88  -3.09
iter:   4 22:18:54 -4383.808920c -5.02  -3.56
iter:   5 22:19:47 -4383.808687c -6.07  -3.82
iter:   6 22:20:40 -4383.808627c -6.00  -4.00
iter:   7 22:21:33 -4383.808600c -6.77  -4.18c
iter:   8 22:22:27 -4383.808625c -6.41  -4.30c
iter:   9 22:23:20 -4383.808602c -7.44c -4.60c

Converged after 9 iterations.

Dipole moment: (-38.485498, -30.224753, 0.143738) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.411972
Potential:     -502.491325
External:        +0.000000
XC:            -4345.635281
Entropy (-ST):   -0.626403
Local:           -0.780766
--------------------------
Free energy:   -4384.121804
Extrapolated:  -4383.808602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73331    1.85541
  0   324     -0.71021    1.82119
  0   325     -0.48691    1.04392
  0   326     -0.45723    0.89596

  1   323     -0.71763    1.83292
  1   324     -0.58607    1.49282
  1   325     -0.54017    1.30066
  1   326     -0.42131    0.72337


Fermi level: -0.47812

No gap

Forces in eV/Ang:
  0 Cu   -0.01096   -0.00054    0.02268
  1 Cu   -0.00343    0.01010   -0.01732
  2 Cu   -0.00007   -0.00317    0.00238
  3 Cu    0.00291    0.00598   -0.00009
  4 Cu   -0.00028    0.00270    0.00149
  5 Cu    0.00388    0.00297   -0.00661
  6 Cu   -0.00411   -0.00025    0.00040
  7 Cu    0.00930    0.00178    0.01360
  8 Cu    0.00220    0.00091    0.00921
  9 Cu   -0.00432   -0.01046    0.00927
 10 Cu   -0.00347   -0.00243   -0.00125
 11 Cu    0.00354   -0.00590    0.00929
 12 Cu    0.00075   -0.01142    0.00568
 13 Cu   -0.00282   -0.00519   -0.00223
 14 Cu    0.00252   -0.00091    0.00441
 15 Cu   -0.01617   -0.00234    0.00463
 16 Cu   -0.00060   -0.00301   -0.00237
 17 Cu   -0.00119   -0.00427    0.00704
 18 Cu   -0.00028   -0.00100    0.00926
 19 Cu    0.00480    0.00660   -0.00845
 20 Cu    0.00898   -0.00422   -0.00677
 21 Cu   -0.00914    0.00426   -0.00707
 22 Cu    0.00345   -0.00278   -0.00247
 23 Cu    0.00815    0.00172    0.00528
 24 Cu   -0.00141    0.00183   -0.00385
 25 Cu   -0.00362   -0.00002    0.00266
 26 Cu    0.00337    0.00209    0.00470
 27 Cu   -0.00710    0.00426   -0.00137
 28 Cu    0.00655   -0.01366    0.00674
 29 Cu   -0.00500   -0.01257    0.01903
 30 Cu   -0.00241    0.00060    0.00557
 31 Cu    0.00770    0.01604    0.00617
 32 Cu    0.00094   -0.01237   -0.00888
 33 Cu   -0.00680    0.00559    0.00548
 34 Cu   -0.00404    0.00894   -0.00424
 35 Cu    0.01965   -0.00290    0.00625
 36 Cu   -0.00563   -0.00171    0.00878
 37 Cu    0.00635    0.00100    0.01019
 38 Cu    0.00371    0.00271    0.00297
 39 Cu   -0.00182   -0.00160   -0.00701
 40 Cu   -0.00081    0.00118   -0.01174
 41 Cu    0.01051    0.00158   -0.00007
 42 Cu    0.00020    0.00602    0.00695
 43 Cu    0.01272    0.00940    0.01123
 44 Cu    0.00070    0.00162   -0.00970
 45 Cu    0.01286    0.01737   -0.00111
 46 Cu    0.00441   -0.00669    0.00304
 47 Cu    0.00523   -0.00432    0.00604
 48 Cu    0.00759   -0.00208   -0.00037
 49 Cu   -0.00559   -0.00435    0.01084
 50 Cu    0.00383   -0.00259    0.00641
 51 Cu    0.00244    0.00139    0.01122
 52 Cu   -0.00157   -0.00774   -0.00111
 53 Cu    0.00621   -0.00227    0.00394
 54 Cl    0.02738   -0.02837   -0.00696
 55 Cl   -0.02388    0.01904   -0.02597
 56 Cl   -0.01798    0.00176   -0.01372
 57 Cl    0.00020   -0.01370   -0.01827
 58 Cl   -0.01666    0.00308   -0.01691
 59 Cl   -0.00580    0.01918   -0.04156
 60 Cl   -0.04238   -0.00909   -0.02523
 61 Cl    0.01218    0.01053   -0.03136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.918630    1.791280    9.983663    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592169    0.472629   11.833984    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185651    0.504092   11.847311    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.873615    1.813528   13.691562    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.560475    0.506050   15.550493    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.175044    0.501779   15.542344    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.909024    1.818650   17.415912    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.435355    0.461289   19.189549    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.061754    0.494754   19.349764    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.569408    3.145239   11.812606    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582639    3.112489   15.539195    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.647809    3.090625   19.290500    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.089819    1.852485    9.979445    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.827571    0.505915   11.830422    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.123396    1.810684   13.681839    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794265    0.517917   15.529576    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110754    1.819464   17.385143    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.714122    0.549180   19.285391    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.510685    1.747385   10.047864    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.468981    4.359526    9.913838    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.162293    3.128577   11.826941    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.815559    3.120811   11.847669    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.491192    1.817814   13.697435    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489492    4.417875   13.709143    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191786    3.128410   15.546877    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812188    3.118722   15.548726    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.457813    1.816343   17.410847    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.516054    4.428872   17.393150    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.304952    3.149174   19.348540    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.923599    3.178131   19.191632    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.843637    4.420544    9.983446    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.901807    7.090410    9.993604    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575845    5.746554   11.868001    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.213934    5.714399   11.824156    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877149    4.430952   13.701784    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877238    7.043839   13.704861    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.566500    5.742345   15.563250    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.170220    5.740899   15.550327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886818    4.411785   17.420378    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.810783    7.058215   17.425463    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560788    5.744631   19.343380    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.212552    5.777134   19.186893    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.088708    4.462113   10.018132    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.168317    7.078245   10.050245    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786379    5.711063   11.873244    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114298    4.426257   13.721910    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107797    7.050159   13.697693    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808954    5.737810   15.553349    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.171894    4.428931   17.429212    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.090622    7.076488   17.414973    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.760789    5.713818   19.188826    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.527192    7.012312    9.987205    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492797    7.040675   13.715293    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.466198    7.053918   17.395673    ( 0.0000,  0.0000,  0.0000)
  54 Cl     2.199300    4.853177   21.037466    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.471926    2.828558    8.070742    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.987184    5.758203    8.111775    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.342665    1.431068   21.052571    ( 0.0000,  0.0000,  0.0000)
  58 Cl     6.785824    6.621100   21.039429    ( 0.0000,  0.0000,  0.0000)
  59 Cl     8.434835    1.620173    8.112374    ( 0.0000,  0.0000,  0.0000)
  60 Cl     6.006726    6.070481    8.290582    ( 0.0000,  0.0000,  0.0000)
  61 Cl     5.051476    2.187278   21.060969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:24:43 -4383.819855  -3.50
iter:   2 22:25:36 -4383.818387  -4.51  -3.33
iter:   3 22:26:29 -4383.813377c -5.22  -3.35
iter:   4 22:27:22 -4383.812519c -5.80  -3.61
iter:   5 22:28:15 -4383.812507c -5.29  -3.74
iter:   6 22:29:08 -4383.812230c -5.65  -3.93
iter:   7 22:30:01 -4383.812303c -6.22  -4.19c
iter:   8 22:30:55 -4383.812254c -6.79  -4.29c
iter:   9 22:31:48 -4383.812202c -6.34  -4.35c
iter:  10 22:32:45 -4383.812203c -7.32  -4.56c
iter:  11 22:33:38 -4383.812191c -7.35  -4.64c
iter:  12 22:34:32 -4383.812190c -7.67c -4.83c

Converged after 12 iterations.

Dipole moment: (-35.050448, -30.351260, 0.152147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2531597.994586)

Kinetic:       +465.393683
Potential:     -502.471489
External:        +0.000000
XC:            -4345.639535
Entropy (-ST):   -0.625385
Local:           -0.782157
--------------------------
Free energy:   -4384.124882
Extrapolated:  -4383.812190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   323     -0.73411    1.85618
  0   324     -0.71076    1.82172
  0   325     -0.48791    1.04782
  0   326     -0.45697    0.89355

  1   323     -0.72030    1.83662
  1   324     -0.58679    1.49469
  1   325     -0.54230    1.30931
  1   326     -0.41790    0.70669


Fermi level: -0.47834

No gap

Forces in eV/Ang:
  0 Cu   -0.01579    0.00353    0.01147
  1 Cu   -0.00391    0.01380   -0.01387
  2 Cu   -0.00128   -0.00297    0.00454
  3 Cu    0.00473    0.00478   -0.00233
  4 Cu    0.00184    0.00118    0.00241
  5 Cu    0.00053    0.00004   -0.00546
  6 Cu   -0.00417   -0.00453   -0.00213
  7 Cu    0.00714   -0.00321    0.00971
  8 Cu    0.00642    0.00443    0.00325
  9 Cu   -0.00245   -0.00984    0.00891
 10 Cu   -0.00456   -0.00065   -0.00271
 11 Cu    0.00058   -0.00653    0.01105
 12 Cu    0.00779   -0.01166   -0.00331
 13 Cu   -0.00380   -0.00775    0.00044
 14 Cu    0.00275   -0.00055    0.00473
 15 Cu   -0.01569   -0.00378    0.00208
 16 Cu   -0.00409   -0.00277   -0.00111
 17 Cu    0.00398   -0.00498    0.00372
 18 Cu    0.00278   -0.00105   -0.00090
 19 Cu    0.00148    0.01017   -0.01597
 20 Cu    0.00614   -0.00285   -0.01023
 21 Cu   -0.01087    0.00227   -0.00798
 22 Cu    0.00943   -0.00404   -0.00745
 23 Cu    0.00888    0.00190    0.00236
 24 Cu   -0.00433    0.00360   -0.00317
 25 Cu   -0.00206    0.00236    0.00290
 26 Cu    0.00411    0.00539    0.00608
 27 Cu   -0.00531    0.00255    0.00320
 28 Cu    0.00282   -0.01569    0.00001
 29 Cu    0.00330   -0.00093    0.00112
 30 Cu   -0.00261    0.00223    0.00203
 31 Cu    0.01010    0.00627   -0.00140
 32 Cu    0.00197   -0.01629   -0.00786
 33 Cu   -0.01323    0.00462    0.00899
 34 Cu   -0.00131    0.00879   -0.00847
 35 Cu    0.02186   -0.00063    0.00574
 36 Cu   -0.00223   -0.00017    0.00736
 37 Cu    0.00702    0.00044    0.00882
 38 Cu    0.00475   -0.00062    0.00191
 39 Cu   -0.00007    0.00103   -0.00770
 40 Cu    0.00261    0.00088   -0.00672
 41 Cu    0.00892    0.00207    0.00743
 42 Cu   -0.00072    0.00520    0.00505
 43 Cu    0.00859    0.00902   -0.00207
 44 Cu   -0.00281    0.00495   -0.00481
 45 Cu    0.01245    0.01667   -0.00100
 46 Cu    0.00845   -0.01040    0.00201
 47 Cu    0.00381   -0.00632    0.00725
 48 Cu    0.00194   -0.00738    0.00279
 49 Cu   -0.01081   -0.00205    0.01058
 50 Cu    0.00294   -0.00934    0.00109
 51 Cu    0.00461    0.00030    0.00769
 52 Cu   -0.00172   -0.00517   -0.00391
 53 Cu    0.00988    0.00157    0.00344
 54 Cl    0.01445   -0.00766   -0.01296
 55 Cl   -0.02133    0.00397   -0.00377
 56 Cl   -0.00889   -0.00014    0.02004
 57 Cl   -0.00299   -0.00278    0.00560
 58 Cl   -0.00385   -0.00867   -0.00393
 59 Cl   -0.00068    0.02352   -0.00462
 60 Cl   -0.01942   -0.00701   -0.00556
 61 Cl    0.00702   -0.01003    0.00255

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   139.117   139.116   0.5% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    628.645   628.645   2.2% ||
Hamiltonian:                               254.059     0.551   0.0% |
 Atomic:                                     8.412     2.299   0.0% |
  XC Correction:                             6.113     6.113   0.0% |
 Calculate atomic Hamiltonians:             53.812    53.812   0.2% |
 Communicate:                                8.737     8.737   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.163     0.163   0.0% |
 XC 3D grid:                               182.383    27.951   0.1% |
  VdW-DF integral:                         154.432     4.501   0.0% |
   Convolution:                              9.545     9.545   0.0% |
   FFT:                                      5.466     5.466   0.0% |
   gather:                                  47.594    47.594   0.2% |
   hmm1:                                     2.713     2.713   0.0% |
   hmm2:                                     7.549     7.549   0.0% |
   iFFT:                                     5.857     5.857   0.0% |
   potential:                               64.937     0.594   0.0% |
    collect:                                 8.315     8.315   0.0% |
    p1:                                     35.615    35.615   0.1% |
    p2:                                     10.980    10.980   0.0% |
    sum:                                     9.433     9.433   0.0% |
   splines:                                  6.270     6.270   0.0% |
LCAO initialization:                       248.064     1.226   0.0% |
 LCAO eigensolver:                          15.371     0.001   0.0% |
  Blacs Orbital Layouts:                     0.615     0.000   0.0% |
   General diagonalize:                      0.606     0.606   0.0% |
   Redistribute coefs:                       0.005     0.005   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.004     0.004   0.0% |
  Distribute overlap matrix:                14.223     0.001   0.0% |
   Scalapack redistribute:                   0.010     0.010   0.0% |
   blocked summation:                       14.212    14.212   0.0% |
  Potential matrix:                          0.303     0.303   0.0% |
  SparseAtomicCorrection:                    0.023     0.023   0.0% |
  Sum over cells:                            0.201     0.201   0.0% |
 LCAO to grid:                             228.832   228.832   0.8% |
 Set positions (LCAO WFS):                   2.635     0.011   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.014     0.014   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.842     0.842   0.0% |
  Scalapack redistribute:                    0.042     0.042   0.0% |
  blocked summation:                         1.380     1.380   0.0% |
  mktci:                                     0.342     0.342   0.0% |
PWDescriptor:                                1.056     1.056   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                               26935.061   688.654   2.4% ||
 Davidson:                               20570.629  5580.817  19.6% |-------|
  Apply H:                                1942.610  1915.308   6.7% |--|
   HMM T:                                   27.302    27.302   0.1% |
  Subspace diag:                          3407.719     0.097   0.0% |
   calc_h_matrix:                         2440.472   547.119   1.9% ||
    Apply H:                              1893.353  1865.004   6.6% |--|
     HMM T:                                 28.349    28.349   0.1% |
   diagonalize:                             84.429    84.429   0.3% |
   rotate_psi:                             882.722   882.722   3.1% ||
  calc. matrices:                         7353.963  3556.506  12.5% |----|
   Apply H:                               3797.457  3743.252  13.2% |----|
    HMM T:                                  54.205    54.205   0.2% |
  diagonalize:                             604.312   604.312   2.1% ||
  rotate_psi:                             1681.207  1681.207   5.9% |-|
 Density:                                 1941.936     0.022   0.0% |
  Atomic density matrices:                   8.172     8.172   0.0% |
  Mix:                                     927.449   927.449   3.3% ||
  Multipole moments:                         0.616     0.616   0.0% |
  Pseudo density:                         1005.677  1005.658   3.5% ||
   Symmetrize density:                       0.019     0.019   0.0% |
 Hamiltonian:                             3594.005     8.181   0.0% |
  Atomic:                                  114.192    30.280   0.1% |
   XC Correction:                           83.912    83.912   0.3% |
  Calculate atomic Hamiltonians:           781.110   781.110   2.7% ||
  Communicate:                             117.641   117.641   0.4% |
  Poisson:                                   2.337     2.337   0.0% |
  XC 3D grid:                             2570.544   387.503   1.4% ||
   VdW-DF integral:                       2183.041    63.359   0.2% |
    Convolution:                           135.896   135.896   0.5% |
    FFT:                                    79.110    79.110   0.3% |
    gather:                                757.942   757.942   2.7% ||
    hmm1:                                   38.544    38.544   0.1% |
    hmm2:                                  109.386   109.386   0.4% |
    iFFT:                                   83.008    83.008   0.3% |
    potential:                             915.791     8.190   0.0% |
     collect:                              118.821   118.821   0.4% |
     p1:                                   498.109   498.109   1.8% ||
     p2:                                   153.697   153.697   0.5% |
     sum:                                  136.975   136.975   0.5% |
    splines:                                 0.005     0.005   0.0% |
 Orthonormalize:                           139.837     0.011   0.0% |
  calc_s_matrix:                            17.462    17.462   0.1% |
  inverse-cholesky:                          3.553     3.553   0.0% |
  projections:                              89.313    89.313   0.3% |
  rotate_psi_s:                             29.498    29.498   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     235.865   235.865   0.8% |
-------------------------------------------------------------------
Total:                                             28441.902 100.0%

Memory usage: 1.36 GiB
Date: Mon Oct 17 22:34:51 2022
