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

User:   thorkong@node030.cluster
Date:   Sun Oct  9 05:07:49 2022
Arch:   x86_64
Pid:    6938
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

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

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

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

Reference energy: -2581817.792169

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.28 MiB
  Calculator: 902.01 MiB
    Density: 47.05 MiB
      Arrays: 18.85 MiB
      Localized functions: 20.94 MiB
      Mixer: 7.25 MiB
    Hamiltonian: 12.84 MiB
      Arrays: 12.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.51 MiB
    Wavefunctions: 842.13 MiB
      Arrays psit_nG: 396.25 MiB
      Eigensolver: 426.86 MiB
      Projections: 1.77 MiB
      Projectors: 2.41 MiB
      PW-descriptor: 14.84 MiB

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

Number of atoms: 66
Number of atomic orbitals: 966
Number of bands in calculation: 411
Number of valence electrons: 678
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                     
                                     
                                     
                                     
                 Cl        Cl        
                                     
           Cl       Cl               
                       Cl            
           CuCl  Cu     Cu           
               Cu    Cu     Cu       
         Cu    Cu     Cu             
        Cu   CCu   CCu    Cu         
                                     
           Cu    CCu    Cu           
         Cu    Cu    CCu    Cu       
                                     
       Cu    CCu    Cu    Cu         
           Cu    CCu    Cu           
                                     
         Cu    CCu   CCu   Cu        
             Cu     Cu    Cu         
       Cu     Cu    Cu               
           Cu     Cu  ClCu           
            Cl                       
               Cl       Cl           
                                     
        Cl        Cl                 
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.880312    1.836925    9.995901    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.547739    0.533606   11.836371    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185063    0.519214   11.853359    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886106    1.834922   13.688547    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579891    0.535407   15.549821    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196139    0.524502   15.549087    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884453    1.842499   17.414765    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.634415    0.548706   19.295142    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.251219    0.527470   19.212041    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.576186    3.147456   11.852674    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569782    3.134860   15.549237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.509578    3.122394   19.303428    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.106600    1.836347    9.970551    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.780179    0.523980   11.841576    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111254    1.831254   13.704595    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811045    0.518525   15.553514    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111386    1.827260   17.417320    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.866828    0.503418   19.294322    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.501949    1.831603    9.988365    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.561536    4.430865    9.962119    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.217377    3.140184   11.840282    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.839362    3.143506   11.838524    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501203    1.837162   13.704149    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508516    4.448476   13.697503    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182576    3.146332   15.553115    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808555    3.147260   15.549841    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501904    1.834499   17.384578    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.473705    4.454559   17.410819    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.129437    3.163744   19.289187    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.747308    3.142929   19.216277    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.943724    4.451714   10.034544    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.824341    7.091101    9.956758    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579654    5.767442   11.833600    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189155    5.760199   11.865880    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882474    4.447516   13.700660    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880169    7.076079   13.697073    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.579789    5.763521   15.545905    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189992    5.757496   15.546307    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.851791    4.451257   17.412278    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.911092    7.070528   17.409326    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.584536    5.758194   19.280967    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189252    5.762957   19.263216    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.181601    4.472199    9.947621    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.056700    7.045833    9.956054    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.806633    5.752135   11.836148    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121399    4.459779   13.701276    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111123    7.059362   13.700697    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805093    5.759789   15.562193    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.115011    4.447241   17.397965    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.143535    7.061028   17.414706    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810809    5.757775   19.255542    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.439985    7.067141   10.038807    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495031    7.070218   13.701407    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.506045    7.075429   17.397164    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.568074    4.459326   21.592169    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.123412    3.134858    7.659070    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.387165    1.677347   21.667147    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.304289    5.916932    7.583802    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.763623    7.075752   21.807483    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.927838    0.518584    7.443789    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.674461    0.528134    7.651758    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.016800    7.066257   21.599405    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.568989    1.991720   21.685424    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.122326    5.602595    7.565194    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.753317    3.160514    7.405769    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.938146    4.433729   21.845475    ( 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 05:13:50 -4971.307946
iter:   2 05:14:45 -4789.691166  +1.18  -0.68
iter:   3 05:15:39 -4607.707498  +0.36  -0.88
iter:   4 05:16:35 -4537.085311  -1.07  -1.16
iter:   5 05:17:26 -4526.255494  -1.27  -1.37
iter:   6 05:18:18 -4523.923606  -2.41  -1.39
iter:   7 05:19:09 -4522.269223  -3.12  -1.43
iter:   8 05:20:28 -4520.308148  -2.48  -1.47
iter:   9 05:21:35 -4520.030243  -1.84  -1.56
iter:  10 05:22:44 -4520.266087c -2.22  -1.87
iter:  11 05:23:52 -4519.470423  -3.20  -1.84
iter:  12 05:24:47 -4519.458633  -2.96  -1.91
iter:  13 05:25:46 -4518.354226  -2.94  -1.94
iter:  14 05:26:41 -4518.332741  -3.17  -2.25
iter:  15 05:27:33 -4518.209370c -3.97  -2.34
iter:  16 05:28:30 -4518.173373c -3.72  -2.50
iter:  17 05:29:22 -4518.172149c -4.58  -2.66
iter:  18 05:30:15 -4518.194325c -3.97  -2.76
iter:  19 05:31:06 -4518.185920c -4.44  -2.76
iter:  20 05:32:01 -4518.193220c -4.72  -2.81
iter:  21 05:33:07 -4518.185008c -4.22  -2.69
iter:  22 05:34:03 -4518.157149c -4.58  -2.76
iter:  23 05:34:56 -4518.155135c -5.56  -3.27
iter:  24 05:35:48 -4518.155055c -5.25  -3.44
iter:  25 05:36:41 -4518.154609c -6.15  -3.45
iter:  26 05:37:33 -4518.154320c -6.05  -3.47
iter:  27 05:38:39 -4518.153949c -5.81  -3.54
iter:  28 05:39:42 -4518.154547c -6.08  -3.58
iter:  29 05:40:48 -4518.155487c -5.68  -3.59
iter:  30 05:41:40 -4518.154298c -6.31  -3.73
iter:  31 05:42:32 -4518.154834c -6.82  -3.95
iter:  32 05:43:24 -4518.154807c -6.92  -4.08c
iter:  33 05:44:31 -4518.154826c -6.95  -4.18c
iter:  34 05:45:35 -4518.154598c -6.85  -4.23c
iter:  35 05:46:36 -4518.154610c -7.45c -4.48c

Converged after 35 iterations.

Dipole moment: (-25.669916, -38.123925, 0.000326) |e|*Ang

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

Kinetic:       +426.730340
Potential:     -471.640891
External:        +0.000000
XC:            -4471.888521
Entropy (-ST):   -1.138500
Local:           -0.786288
--------------------------
Free energy:   -4518.723861
Extrapolated:  -4518.154610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -1.37256    1.91811
  0   338     -1.23916    1.72107
  0   339     -1.22368    1.68179
  0   340     -1.17850    1.54171

  1   337     -1.17759    1.53847
  1   338     -1.13363    1.36462
  1   339     -1.11397    1.27651
  1   340     -1.10861    1.25162


Fermi level: -1.05719

No gap

Forces in eV/Ang:
  0 Cu    0.00057   -0.01556   -0.77319
  1 Cu   -0.00084    0.00095   -0.12147
  2 Cu   -0.03291    0.00301   -0.15876
  3 Cu   -0.01420   -0.00843    0.06346
  4 Cu   -0.01310   -0.03229   -0.04442
  5 Cu   -0.00959    0.00249   -0.01878
  6 Cu   -0.04570    0.00708    0.14998
  7 Cu   -0.03176   -0.24709    0.72838
  8 Cu   -0.07052    0.07273    0.94431
  9 Cu    0.03722   -0.00059   -0.16585
 10 Cu    0.01557    0.03022   -0.03524
 11 Cu    0.04516    0.24458    0.70844
 12 Cu    0.06629    0.15255   -0.77678
 13 Cu    0.04462    0.01082   -0.17400
 14 Cu    0.01794    0.02694    0.01296
 15 Cu    0.02344    0.02507   -0.03567
 16 Cu    0.05451   -0.00412    0.14460
 17 Cu   -0.04647    0.16819    0.73939
 18 Cu   -0.05388   -0.14304   -0.81063
 19 Cu   -0.05418    0.14840   -0.74676
 20 Cu    0.00169   -0.00187   -0.12363
 21 Cu   -0.05371   -0.00600   -0.17623
 22 Cu   -0.00390   -0.01506    0.02467
 23 Cu    0.00297    0.00044    0.05526
 24 Cu   -0.00299   -0.00044   -0.05567
 25 Cu   -0.01582   -0.02005   -0.00982
 26 Cu   -0.01022    0.00185    0.15348
 27 Cu   -0.00178    0.00227    0.12279
 28 Cu    0.05450   -0.14861    0.74772
 29 Cu    0.05946   -0.09465    0.93309
 30 Cu   -0.05926    0.09466   -0.93343
 31 Cu    0.04643   -0.16747   -0.73801
 32 Cu   -0.05428    0.00393   -0.14499
 33 Cu    0.01021   -0.00166   -0.15274
 34 Cu    0.01618    0.02000    0.01009
 35 Cu   -0.02380   -0.02459    0.03551
 36 Cu   -0.01749   -0.02710   -0.01286
 37 Cu    0.00348    0.01547   -0.02440
 38 Cu    0.05374    0.00602    0.17674
 39 Cu   -0.04478   -0.01033    0.17405
 40 Cu   -0.06639   -0.15237    0.77717
 41 Cu    0.05349    0.14380    0.80905
 42 Cu   -0.04574   -0.24453   -0.70827
 43 Cu    0.03244    0.24723   -0.72762
 44 Cu    0.04542   -0.00655   -0.15050
 45 Cu   -0.01610   -0.02963    0.03548
 46 Cu    0.01342    0.03210    0.04454
 47 Cu    0.01391    0.00868   -0.06395
 48 Cu   -0.03757    0.00093    0.16657
 49 Cu    0.00084   -0.00099    0.12078
 50 Cu   -0.00043    0.01567    0.77034
 51 Cu    0.07017   -0.07207   -0.94448
 52 Cu    0.00938   -0.00244    0.01907
 53 Cu    0.03306   -0.00286    0.15991
 54 Cl    0.05714    0.06643   -1.55675
 55 Cl   -0.05758   -0.06571    1.55611
 56 Cl    0.14034    0.09604   -1.42020
 57 Cl   -0.14045   -0.09585    1.41919
 58 Cl    0.10117    0.02380   -1.21201
 59 Cl   -0.10172   -0.02431    1.21074
 60 Cl    0.05246    0.07997    1.55008
 61 Cl   -0.05206   -0.08089   -1.55078
 62 Cl   -0.13716   -0.08593   -1.39833
 63 Cl    0.13742    0.08569    1.39694
 64 Cl    0.08889    0.01608    1.18172
 65 Cl   -0.08847   -0.01571   -1.18290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880369    1.835369    9.918582    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.547655    0.533701   11.824224    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.181772    0.519515   11.837483    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884686    1.834079   13.694893    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578581    0.532178   15.545379    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195180    0.524751   15.547209    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.879883    1.843207   17.429763    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.631239    0.523997   19.367980    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.244167    0.534743   19.306472    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.579908    3.147397   11.836089    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571339    3.137882   15.545713    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.514094    3.146852   19.374272    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.113229    1.851602    9.892873    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.784641    0.525062   11.824176    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113048    1.833948   13.705891    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.813389    0.521032   15.549947    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116837    1.826848   17.431780    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.862181    0.520237   19.368261    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.496561    1.817299    9.907302    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.556118    4.445705    9.887443    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.217546    3.139997   11.827919    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.833991    3.142906   11.820901    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500813    1.835656   13.706616    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508813    4.448520   13.703029    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182277    3.146288   15.547548    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806973    3.145255   15.548859    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500882    1.834684   17.399926    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.473527    4.454786   17.423098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.134887    3.148883   19.363959    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.753254    3.133464   19.309586    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.937798    4.461180    9.941201    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.828984    7.074354    9.882957    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574226    5.767835   11.819101    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190176    5.760033   11.850606    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884092    4.449516   13.701669    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877789    7.073620   13.700624    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578040    5.760811   15.544619    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190340    5.759043   15.543867    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.857165    4.451859   17.429952    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.906614    7.069495   17.426731    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.577897    5.742957   19.358684    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.194601    5.777337   19.344121    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.177027    4.447746    9.876794    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.059944    7.070556    9.883292    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.811175    5.751480   11.821098    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119789    4.456816   13.704824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112465    7.062572   13.705151    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806484    5.760657   15.555798    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.111254    4.447334   17.414622    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.143619    7.060929   17.426784    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810766    5.759342   19.332576    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.447002    7.059934    9.944359    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495969    7.069974   13.703314    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.509351    7.075143   17.413155    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.573788    4.465969   21.436494    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.117654    3.128287    7.814681    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.401199    1.686951   21.525127    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.290244    5.907347    7.725721    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.773740    7.078132   21.686282    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.917666    0.516153    7.564863    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.679707    0.536131    7.806766    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.011594    7.058168   21.444327    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.555273    1.983127   21.545591    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.136068    5.611164    7.704888    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.762206    3.162122    7.523941    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.929299    4.432158   21.727185    ( 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 05:48:21 -4641.098903  -0.71
iter:   2 05:49:14 -4580.660470  -0.25  -0.99
iter:   3 05:50:16 -4530.651991  -1.23  -1.41
iter:   4 05:51:09 -4527.974369  -2.83  -1.78
iter:   5 05:52:03 -4523.165126  -1.86  -1.81
iter:   6 05:53:12 -4522.446531  -2.80  -2.04
iter:   7 05:54:21 -4522.466630  -3.31  -2.14
iter:   8 05:55:19 -4522.056055  -3.28  -2.19
iter:   9 05:56:23 -4522.084775  -2.91  -2.37
iter:  10 05:57:43 -4521.937175c -4.05  -2.47
iter:  11 05:58:35 -4521.929315c -4.02  -2.75
iter:  12 05:59:27 -4521.968590c -4.36  -2.84
iter:  13 06:00:20 -4522.047226c -4.03  -2.68
iter:  14 06:01:18 -4521.955277c -4.74  -2.53
iter:  15 06:02:11 -4521.938075c -5.43  -2.81
iter:  16 06:03:09 -4521.915173c -5.22  -2.88
iter:  17 06:04:14 -4521.921941c -4.67  -3.32
iter:  18 06:05:06 -4521.915195c -5.32  -3.11
iter:  19 06:06:09 -4521.912124c -6.01  -3.42
iter:  20 06:07:15 -4521.914553c -6.38  -3.60
iter:  21 06:08:13 -4521.912398c -5.46  -3.55
iter:  22 06:09:06 -4521.913018c -6.57  -3.95
iter:  23 06:10:10 -4521.912977c -6.48  -4.03c
iter:  24 06:11:22 -4521.913128c -6.51  -4.17c
iter:  25 06:12:16 -4521.913111c -7.65c -4.28c

Converged after 25 iterations.

Dipole moment: (-25.516176, -38.137155, 0.000431) |e|*Ang

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

Kinetic:       +426.529468
Potential:     -471.809802
External:        +0.000000
XC:            -4475.215679
Entropy (-ST):   -1.010275
Local:           -0.911961
--------------------------
Free energy:   -4522.418248
Extrapolated:  -4521.913111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -1.22250    1.88416
  0   338     -1.20220    1.85992
  0   339     -1.15263    1.77992
  0   340     -1.01403    1.33832

  1   337     -1.07762    1.58508
  1   338     -1.03144    1.41299
  1   339     -1.00060    1.27757
  1   340     -0.91407    0.85347


Fermi level: -0.94359

No gap

Forces in eV/Ang:
  0 Cu   -0.00187   -0.00851   -0.64356
  1 Cu    0.02260   -0.02058   -0.26158
  2 Cu   -0.03510   -0.00604   -0.22166
  3 Cu   -0.00524   -0.00339   -0.03861
  4 Cu   -0.00832   -0.01503    0.05334
  5 Cu   -0.00381    0.00251    0.06094
  6 Cu   -0.02198   -0.01942    0.24798
  7 Cu   -0.04641   -0.13625    0.70174
  8 Cu   -0.04339    0.03640    0.78535
  9 Cu    0.04033    0.00870   -0.22283
 10 Cu    0.00652    0.01365    0.06041
 11 Cu    0.05151    0.13846    0.69512
 12 Cu    0.02147    0.07615   -0.74486
 13 Cu    0.03495    0.02162   -0.24463
 14 Cu    0.00479    0.01210   -0.06769
 15 Cu    0.01007    0.01155    0.06024
 16 Cu    0.02718    0.01761    0.25110
 17 Cu   -0.00921    0.09198    0.65863
 18 Cu   -0.01082   -0.06845   -0.75931
 19 Cu   -0.01678    0.08006   -0.65870
 20 Cu   -0.01903    0.01360   -0.26333
 21 Cu   -0.04453   -0.01903   -0.24892
 22 Cu    0.00001   -0.00679   -0.06291
 23 Cu    0.00224   -0.00189   -0.04987
 24 Cu   -0.00222    0.00190    0.04934
 25 Cu   -0.00342   -0.01135    0.06468
 26 Cu   -0.00653   -0.00042    0.23607
 27 Cu    0.01895   -0.01361    0.26330
 28 Cu    0.01664   -0.07961    0.65838
 29 Cu    0.04358   -0.05179    0.78404
 30 Cu   -0.04326    0.05217   -0.78641
 31 Cu    0.00987   -0.09179   -0.65846
 32 Cu   -0.02719   -0.01766   -0.25049
 33 Cu    0.00650    0.00066   -0.23544
 34 Cu    0.00353    0.01140   -0.06532
 35 Cu   -0.01039   -0.01114   -0.06076
 36 Cu   -0.00462   -0.01207    0.06738
 37 Cu   -0.00020    0.00713    0.06254
 38 Cu    0.04448    0.01901    0.25057
 39 Cu   -0.03528   -0.02094    0.24576
 40 Cu   -0.02133   -0.07586    0.74403
 41 Cu    0.01023    0.06870    0.75660
 42 Cu   -0.05166   -0.13831   -0.69515
 43 Cu    0.04648    0.13655   -0.70206
 44 Cu    0.02192    0.01992   -0.24726
 45 Cu   -0.00681   -0.01318   -0.06069
 46 Cu    0.00851    0.01501   -0.05364
 47 Cu    0.00500    0.00360    0.03766
 48 Cu   -0.04044   -0.00855    0.22384
 49 Cu   -0.02252    0.02107    0.26168
 50 Cu    0.00185    0.00861    0.64006
 51 Cu    0.04335   -0.03623   -0.78753
 52 Cu    0.00370   -0.00237   -0.06146
 53 Cu    0.03518    0.00652    0.22308
 54 Cl    0.03569    0.07911   -1.62552
 55 Cl   -0.03705   -0.07823    1.62867
 56 Cl    0.15438    0.09791   -1.52583
 57 Cl   -0.15613   -0.09653    1.52966
 58 Cl    0.14250    0.03259   -1.34656
 59 Cl   -0.14292   -0.03285    1.35069
 60 Cl    0.03226    0.09178    1.62770
 61 Cl   -0.03066   -0.09307   -1.62448
 62 Cl   -0.15466   -0.08829   -1.50920
 63 Cl    0.15645    0.08684    1.51285
 64 Cl    0.12297    0.02477    1.31440
 65 Cl   -0.12286   -0.02451   -1.31041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880443    1.833374    9.819406    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.547546    0.533823   11.808644    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.177550    0.519901   11.817118    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882865    1.832997   13.703033    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576901    0.528037   15.539682    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193949    0.525069   15.544800    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.874022    1.844116   17.449001    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.627165    0.492302   19.461408    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.235122    0.544073   19.427599    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.584682    3.147322   11.814816    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573336    3.141759   15.541193    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.519887    3.178225   19.465142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.121733    1.871169    9.793236    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.790364    0.526451   11.801858    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115350    1.837403   13.707553    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.816395    0.524247   15.545373    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.123830    1.826318   17.450327    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.856219    0.541811   19.463102    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.489651    1.798951    9.803324    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.549169    4.464739    9.791657    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.217762    3.139757   11.812062    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.827101    3.142136   11.798297    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500312    1.833725   13.709780    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509195    4.448577   13.710117    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181895    3.146231   15.540408    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804944    3.142683   15.547600    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499571    1.834922   17.419613    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.473299    4.455077   17.438849    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.141877    3.129820   19.459868    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.760880    3.121322   19.429272    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.930197    4.473323    9.821470    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.834940    7.052873    9.788294    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.567264    5.768340   11.800504    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191485    5.759821   11.831013    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886167    4.452081   13.702964    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.874735    7.070466   13.705178    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575796    5.757334   15.542969    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190787    5.761027   15.540737    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.864057    4.452631   17.452623    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900870    7.068170   17.449057    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569380    5.723412   19.458371    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.201462    5.795782   19.447898    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.171161    4.416380    9.785946    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.064105    7.102267    9.789961    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.817001    5.750640   11.801793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117725    4.453015   13.709376    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114186    7.066689   13.710863    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808269    5.761772   15.547595    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.106436    4.447453   17.435988    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.143727    7.060801   17.442277    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810711    5.761351   19.431386    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.456002    7.050689    9.823212    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497172    7.069661   13.705760    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.513593    7.074776   17.433666    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.581118    4.474490   21.236810    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.110269    3.119858    8.014283    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.419199    1.699269   21.342959    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.272229    5.895053    7.907759    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.786718    7.081185   21.530819    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.904618    0.513035    7.720165    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.686436    0.546388    8.005594    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.004915    7.047792   21.245408    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.537680    1.972104   21.366227    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.153694    5.622155    7.884073    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.773608    3.164184    7.675519    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.917952    4.430143   21.575456    ( 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 06:13:57 -4715.435554  -0.38
iter:   2 06:14:53 -4590.241397  +0.01  -0.91
iter:   3 06:15:49 -4532.275451  -1.01  -1.36
iter:   4 06:17:09 -4530.354190  -2.72  -1.84
iter:   5 06:18:07 -4529.231544  -1.91  -1.87
iter:   6 06:19:01 -4527.198809  -1.94  -1.96
iter:   7 06:20:24 -4526.489393  -3.00  -2.22
iter:   8 06:21:31 -4526.367108  -3.12  -2.35
iter:   9 06:22:36 -4526.224514c -3.45  -2.41
iter:  10 06:23:42 -4526.458053c -3.42  -2.54
iter:  11 06:24:35 -4526.293298c -3.39  -2.41
iter:  12 06:25:47 -4526.258046c -4.91  -2.64
iter:  13 06:26:45 -4526.192766c -3.62  -2.68
iter:  14 06:27:37 -4526.252211c -3.83  -2.75
iter:  15 06:28:30 -4526.219302c -3.95  -2.78
iter:  16 06:29:23 -4526.188347c -4.42  -2.98
iter:  17 06:30:25 -4526.184352c -4.95  -3.30
iter:  18 06:31:16 -4526.184225c -4.87  -3.41
iter:  19 06:32:08 -4526.183803c -5.48  -3.50
iter:  20 06:33:00 -4526.182891c -5.87  -3.49
iter:  21 06:33:58 -4526.182053c -6.17  -3.65
iter:  22 06:34:50 -4526.184097c -5.70  -3.70
iter:  23 06:35:42 -4526.182642c -5.80  -3.73
iter:  24 06:36:34 -4526.182918c -5.89  -4.05c
iter:  25 06:37:41 -4526.182745c -6.64  -4.21c
iter:  26 06:38:36 -4526.182674c -7.18  -4.27c
iter:  27 06:39:38 -4526.182261c -7.07  -4.33c
iter:  28 06:40:31 -4526.182592c -7.06  -4.53c
iter:  29 06:41:35 -4526.182600c -8.55c -4.76c

Converged after 29 iterations.

Dipole moment: (-25.287436, -38.083344, 0.000835) |e|*Ang

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

Kinetic:       +454.271981
Potential:     -494.626757
External:        +0.000000
XC:            -4484.422793
Entropy (-ST):   -0.748187
Local:           -1.030937
--------------------------
Free energy:   -4526.556694
Extrapolated:  -4526.182600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -1.01747    1.91077
  0   338     -0.98695    1.88082
  0   339     -0.81974    1.49551
  0   340     -0.72656    1.07730

  1   337     -0.91513    1.76998
  1   338     -0.74753    1.18029
  1   339     -0.69909    0.94015
  1   340     -0.60117    0.49983


Fermi level: -0.71107

No gap

Forces in eV/Ang:
  0 Cu   -0.00202    0.00613   -0.16253
  1 Cu    0.03773   -0.03808   -0.37293
  2 Cu   -0.02560   -0.01222   -0.27901
  3 Cu    0.00709    0.00349   -0.15940
  4 Cu   -0.00135    0.00709    0.16905
  5 Cu    0.00315    0.00401    0.15377
  6 Cu    0.00561   -0.04518    0.32837
  7 Cu   -0.04664    0.05508    0.40269
  8 Cu    0.01272   -0.09291    0.11903
  9 Cu    0.03289    0.01705   -0.27360
 10 Cu   -0.00621   -0.00815    0.17268
 11 Cu    0.04191   -0.03252    0.43739
 12 Cu   -0.09374   -0.03944   -0.43534
 13 Cu    0.01667    0.02933   -0.30581
 14 Cu   -0.01503   -0.00752   -0.16089
 15 Cu   -0.00784   -0.00636    0.17325
 16 Cu   -0.00473    0.04006    0.34140
 17 Cu    0.03177   -0.07252    0.25475
 18 Cu    0.09965    0.05859   -0.39749
 19 Cu    0.02756   -0.07478   -0.23641
 20 Cu   -0.03509    0.02241   -0.37247
 21 Cu   -0.02497   -0.02810   -0.31183
 22 Cu    0.00735    0.00445   -0.16482
 23 Cu    0.00163   -0.00298   -0.17397
 24 Cu   -0.00158    0.00308    0.17380
 25 Cu    0.01429    0.00170    0.15162
 26 Cu   -0.00239   -0.00386    0.30781
 27 Cu    0.03506   -0.02272    0.37257
 28 Cu   -0.02716    0.07597    0.23643
 29 Cu    0.01196    0.08932    0.13809
 30 Cu   -0.01209   -0.08841   -0.13912
 31 Cu   -0.03161    0.07189   -0.25556
 32 Cu    0.00468   -0.03979   -0.34176
 33 Cu    0.00230    0.00414   -0.30743
 34 Cu   -0.01457   -0.00150   -0.15215
 35 Cu    0.00775    0.00659   -0.17367
 36 Cu    0.01478    0.00781    0.16073
 37 Cu   -0.00725   -0.00427    0.16465
 38 Cu    0.02476    0.02817    0.31162
 39 Cu   -0.01715   -0.02860    0.30567
 40 Cu    0.09360    0.03955    0.43513
 41 Cu   -0.09961   -0.05909    0.39781
 42 Cu   -0.04177    0.03278   -0.43789
 43 Cu    0.04642   -0.05502   -0.40303
 44 Cu   -0.00561    0.04546   -0.32845
 45 Cu    0.00627    0.00832   -0.17301
 46 Cu    0.00131   -0.00678   -0.16929
 47 Cu   -0.00721   -0.00337    0.15866
 48 Cu   -0.03268   -0.01710    0.27390
 49 Cu   -0.03757    0.03896    0.37297
 50 Cu    0.00159   -0.00603    0.16262
 51 Cu   -0.01186    0.09205   -0.12058
 52 Cu   -0.00321   -0.00375   -0.15417
 53 Cu    0.02555    0.01301    0.27938
 54 Cl   -0.01351    0.05598   -1.12005
 55 Cl    0.01366   -0.05588    1.12074
 56 Cl    0.05387    0.10622   -0.99593
 57 Cl   -0.05428   -0.10647    0.99869
 58 Cl    0.16758    0.03116   -1.13620
 59 Cl   -0.16743   -0.03076    1.13828
 60 Cl   -0.01966    0.05959    1.13070
 61 Cl    0.01939   -0.05949   -1.12972
 62 Cl   -0.07089   -0.10218   -1.01337
 63 Cl    0.07166    0.10261    1.01587
 64 Cl    0.14799    0.02810    1.16081
 65 Cl   -0.14842   -0.02858   -1.15900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880517    1.831379    9.720230    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.547438    0.533944   11.793063    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.173329    0.520288   11.796753    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881043    1.831915   13.711172    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575220    0.523895   15.533985    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192718    0.525388   15.542391    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.868160    1.845024   17.468239    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.623092    0.460608   19.554836    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.226076    0.553402   19.548726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.589457    3.147247   11.793543    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575332    3.145635   15.536673    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.525680    3.209597   19.556013    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.130236    1.890736    9.693599    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796087    0.527839   11.779540    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117651    1.840859   13.709214    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.819401    0.527462   15.540798    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.130823    1.825789   17.468875    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.850258    0.563385   19.557943    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.482740    1.780603    9.699345    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.542220    4.483774    9.695870    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.217978    3.139517   11.796204    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.820211    3.141366   11.775693    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499812    1.831794   13.712945    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509577    4.448634   13.717205    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181512    3.146174   15.533268    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802915    3.140111   15.546341    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.498260    1.835160   17.439300    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.473071    4.455368   17.454600    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.148868    3.110757   19.555777    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.768506    3.109181   19.548958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.922596    4.485465    9.701739    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.840895    7.031392    9.693630    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.560301    5.768844   11.781907    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192795    5.759608   11.811421    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888242    4.454646   13.704259    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.871682    7.067312   13.709733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573552    5.753858   15.541319    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191233    5.763011   15.537607    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.870950    4.453404   17.475294    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.895126    7.066845   17.471382    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560864    5.703868   19.558057    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.208323    5.814227   19.551675    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.165294    4.385014    9.695097    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.068266    7.133978    9.696630    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.822828    5.749800   11.782488    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115660    4.449213   13.713927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115907    7.070806   13.716576    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810054    5.762886   15.539392    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.101617    4.447572   17.457354    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.143836    7.060674   17.457769    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810656    5.763361   19.530197    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.465003    7.041445    9.702064    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498376    7.069348   13.708207    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.517834    7.074409   17.454177    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.588448    4.483010   21.037126    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.102883    3.111429    8.213885    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.437200    1.711588   21.160790    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.254213    5.882758    8.089797    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.799695    7.084237   21.375355    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.891571    0.509917    7.875466    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.693165    0.556645    8.204422    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.998237    7.037417   21.046490    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.520087    1.961081   21.186864    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.171321    5.633146    8.063257    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.785010    3.166246    7.827098    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.906604    4.428128   21.423726    ( 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 06:42:59 -4713.749693  -0.33
iter:   2 06:43:51 -4569.836794  -0.11  -0.94
iter:   3 06:44:49 -4528.929927  -1.22  -1.47
iter:   4 06:45:42 -4528.136269  -2.79  -1.93
iter:   5 06:46:54 -4529.154229  -1.97  -1.97
iter:   6 06:47:46 -4527.327727  -2.18  -2.02
iter:   7 06:48:40 -4526.486358  -2.74  -2.33
iter:   8 06:49:33 -4526.391334  -3.03  -2.53
iter:   9 06:50:39 -4526.390777c -3.48  -2.65
iter:  10 06:51:35 -4526.361207c -4.14  -2.76
iter:  11 06:52:28 -4526.374883c -3.55  -2.82
iter:  12 06:53:24 -4526.362140c -4.63  -2.97
iter:  13 06:54:18 -4526.348318c -4.17  -3.14
iter:  14 06:55:12 -4526.344929c -4.83  -3.26
iter:  15 06:56:05 -4526.345090c -4.99  -3.45
iter:  16 06:56:58 -4526.344149c -5.59  -3.61
iter:  17 06:57:50 -4526.343882c -5.55  -3.67
iter:  18 06:58:42 -4526.343804c -5.64  -3.83
iter:  19 06:59:36 -4526.343650c -6.27  -4.02c
iter:  20 07:00:34 -4526.343616c -6.26  -4.15c
iter:  21 07:01:28 -4526.343546c -6.58  -4.21c
iter:  22 07:02:33 -4526.343571c -7.44c -4.45c

Converged after 22 iterations.

Dipole moment: (-24.904616, -37.874494, 0.000133) |e|*Ang

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

Kinetic:       +539.438324
Potential:     -563.246764
External:        +0.000000
XC:            -4501.245200
Entropy (-ST):   -0.582554
Local:           -0.998654
--------------------------
Free energy:   -4526.634848
Extrapolated:  -4526.343571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.50198    1.89648
  0   338     -0.44260    1.82008
  0   339     -0.27140    1.29232
  0   340     -0.23877    1.13707

  1   337     -0.36601    1.64934
  1   338     -0.19886    0.93847
  1   339     -0.15508    0.72663
  1   340     -0.11530    0.55422


Fermi level: -0.21118

No gap

Forces in eV/Ang:
  0 Cu    0.01321    0.04126    0.98605
  1 Cu    0.04003   -0.04609   -0.38514
  2 Cu   -0.01137   -0.01467   -0.28685
  3 Cu    0.01832    0.00910   -0.27324
  4 Cu    0.00530    0.02454    0.27944
  5 Cu    0.00808    0.00574    0.25054
  6 Cu    0.02456   -0.05980    0.34291
  7 Cu    0.08033    0.59854   -0.77654
  8 Cu    0.30234   -0.67485   -1.84254
  9 Cu    0.01882    0.02062   -0.27968
 10 Cu   -0.01747   -0.02689    0.28092
 11 Cu   -0.06665   -0.50566   -0.64425
 12 Cu   -0.24505   -0.36676    0.69694
 13 Cu   -0.00077    0.03079   -0.32181
 14 Cu   -0.03302   -0.02514   -0.24545
 15 Cu   -0.02313   -0.02017    0.28535
 16 Cu   -0.02769    0.05263    0.36569
 17 Cu   -0.06059   -0.55940   -0.90871
 18 Cu    0.23324    0.43839    0.85373
 19 Cu   -0.06227   -0.54478    0.93068
 20 Cu   -0.04100    0.02514   -0.38090
 21 Cu   -0.00306   -0.03067   -0.33014
 22 Cu    0.01407    0.01487   -0.25864
 23 Cu    0.00180   -0.00265   -0.28985
 24 Cu   -0.00151    0.00283    0.29606
 25 Cu    0.03066    0.01344    0.24255
 26 Cu    0.00135   -0.00631    0.31448
 27 Cu    0.04122   -0.02540    0.38104
 28 Cu    0.06356    0.54978   -0.93883
 29 Cu   -0.24009    0.69511   -1.81843
 30 Cu    0.23887   -0.69235    1.81329
 31 Cu    0.05841    0.55339    0.89792
 32 Cu    0.02722   -0.05260   -0.36563
 33 Cu   -0.00157    0.00668   -0.31162
 34 Cu   -0.03093   -0.01321   -0.23679
 35 Cu    0.02266    0.02043   -0.27951
 36 Cu    0.03310    0.02527    0.25144
 37 Cu   -0.01416   -0.01461    0.26486
 38 Cu    0.00249    0.03063    0.33059
 39 Cu    0.00054   -0.02984    0.32191
 40 Cu    0.24537    0.36852   -0.70468
 41 Cu   -0.23242   -0.44214   -0.86021
 42 Cu    0.06669    0.50393    0.63771
 43 Cu   -0.08049   -0.59566    0.76984
 44 Cu   -0.02395    0.06038   -0.34273
 45 Cu    0.01726    0.02710   -0.27486
 46 Cu   -0.00492   -0.02425   -0.27353
 47 Cu   -0.01859   -0.00886    0.27895
 48 Cu   -0.01842   -0.02065    0.28078
 49 Cu   -0.03993    0.04688    0.38525
 50 Cu   -0.01466   -0.04160   -0.98750
 51 Cu   -0.29875    0.66952    1.83522
 52 Cu   -0.00813   -0.00547   -0.24451
 53 Cu    0.01109    0.01550    0.28826
 54 Cl   -0.24054    0.01123    0.48574
 55 Cl    0.24145   -0.01065   -0.49090
 56 Cl   -0.67359    0.44789    1.36927
 57 Cl    0.67046   -0.44886   -1.36371
 58 Cl   -0.09169    0.02455    0.62213
 59 Cl    0.09066   -0.02324   -0.61808
 60 Cl   -0.29861    0.00599   -0.49014
 61 Cl    0.29646   -0.00395    0.48599
 62 Cl    0.61671   -0.44948    1.34527
 63 Cl   -0.61336    0.45332   -1.34077
 64 Cl   -0.03979    0.01926   -0.39392
 65 Cl    0.04048   -0.02109    0.39703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880475    1.832507    9.776284    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.547499    0.533876   11.801869    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.175715    0.520069   11.808263    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882073    1.832527   13.706572    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576170    0.526236   15.537205    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193414    0.525208   15.543752    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.871473    1.844510   17.457366    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.625394    0.478521   19.502031    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.231189    0.548129   19.480265    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.586758    3.147289   11.805567    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574204    3.143444   15.539228    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.522406    3.191866   19.504653    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.125430    1.879677    9.749914    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.792852    0.527054   11.792154    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116351    1.838906   13.708275    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.817702    0.525645   15.543383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126870    1.826088   17.458392    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.853627    0.551191   19.504339    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.486646    1.790973    9.758113    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.546147    4.473016    9.750008    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.217856    3.139652   11.805167    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.824105    3.141801   11.788469    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500095    1.832885   13.711156    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509361    4.448602   13.713199    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181728    3.146207   15.537304    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804062    3.141564   15.547053    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499001    1.835025   17.428173    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.473200    4.455204   17.445698    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.144917    3.121531   19.501569    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.764196    3.116043   19.481312    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.926892    4.478602    9.769410    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.837529    7.043533    9.747134    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.564236    5.768559   11.792418    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192055    5.759728   11.822495    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887069    4.453197   13.703527    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.873407    7.069095   13.707159    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574820    5.755823   15.542252    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190981    5.761890   15.539376    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.867054    4.452967   17.462481    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.898372    7.067594   17.458764    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565677    5.714914   19.501715    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.204445    5.803802   19.493021    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.168610    4.402742    9.746444    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.065914    7.116055    9.749380    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.819535    5.750275   11.793399    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116827    4.451362   13.711355    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114934    7.068479   13.713347    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809045    5.762256   15.544028    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.104341    4.447505   17.445278    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.143774    7.060746   17.449013    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810687    5.762225   19.474350    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.459916    7.046670    9.770536    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497696    7.069525   13.706824    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.515437    7.074617   17.442584    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.584305    4.478195   21.149986    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.107057    3.116193    8.101071    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.427026    1.704626   21.263751    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.264395    5.889707    7.986910    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.792360    7.082512   21.463223    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.898945    0.511679    7.787690    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.689362    0.550848    8.092046    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.002012    7.043281   21.158918    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.530030    1.967311   21.288239    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.161358    5.626934    7.961983    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.778566    3.165081    7.741426    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.913018    4.429267   21.509483    ( 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 07:04:05 -4567.009799  -0.66
iter:   2 07:04:56 -4530.772642  -1.17  -1.47
iter:   3 07:06:00 -4528.931393  -2.26  -1.97
iter:   4 07:06:53 -4529.282823  -2.16  -2.06
iter:   5 07:07:53 -4527.513887  -2.52  -2.06
iter:   6 07:08:55 -4527.398256  -2.80  -2.29
iter:   7 07:09:48 -4527.216363c -2.95  -2.40
iter:   8 07:10:41 -4527.145926c -3.05  -2.54
iter:   9 07:11:32 -4527.103585c -3.68  -2.75
iter:  10 07:12:25 -4527.099111c -4.04  -2.77
iter:  11 07:13:19 -4527.103529c -4.36  -2.92
iter:  12 07:14:23 -4527.096197c -4.43  -3.03
iter:  13 07:15:16 -4527.093428c -5.64  -3.17
iter:  14 07:16:10 -4527.088422c -4.87  -3.21
iter:  15 07:17:08 -4527.089239c -5.40  -3.47
iter:  16 07:18:07 -4527.088017c -5.37  -3.56
iter:  17 07:19:16 -4527.088264c -6.34  -3.85
iter:  18 07:20:27 -4527.088314c -6.39  -3.87
iter:  19 07:21:19 -4527.088620c -5.68  -4.00c
iter:  20 07:22:11 -4527.088074c -6.46  -4.23c
iter:  21 07:23:13 -4527.088181c -7.16  -4.34c
iter:  22 07:24:22 -4527.088281c -7.05  -4.40c
iter:  23 07:25:14 -4527.088299c -7.41c -4.50c

Converged after 23 iterations.

Dipole moment: (-25.145424, -38.013957, 0.000506) |e|*Ang

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

Kinetic:       +483.060229
Potential:     -517.995444
External:        +0.000000
XC:            -4490.775320
Entropy (-ST):   -0.640073
Local:           -1.057726
--------------------------
Free energy:   -4527.408335
Extrapolated:  -4527.088299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.82181    1.89997
  0   338     -0.77576    1.84598
  0   339     -0.60543    1.37150
  0   340     -0.53670    1.04649

  1   337     -0.69438    1.68312
  1   338     -0.53195    1.02275
  1   339     -0.48494    0.79085
  1   340     -0.41900    0.50554


Fermi level: -0.52739

No gap

Forces in eV/Ang:
  0 Cu    0.00082    0.01712    0.24713
  1 Cu    0.03939   -0.04234   -0.39355
  2 Cu   -0.01949   -0.01319   -0.29215
  3 Cu    0.01240    0.00614   -0.20498
  4 Cu    0.00166    0.01502    0.21344
  5 Cu    0.00545    0.00515    0.18992
  6 Cu    0.01443   -0.05286    0.34532
  7 Cu   -0.01695    0.21765    0.02808
  8 Cu    0.08729   -0.25170   -0.53775
  9 Cu    0.02738    0.01888   -0.28569
 10 Cu   -0.01118   -0.01664    0.21571
 11 Cu    0.01417   -0.17337    0.09715
 12 Cu   -0.16183   -0.13413   -0.06739
 13 Cu    0.00926    0.03083   -0.32160
 14 Cu   -0.02357   -0.01525   -0.19532
 15 Cu   -0.01480   -0.01307    0.21683
 16 Cu   -0.01520    0.04684    0.36263
 17 Cu    0.02140   -0.21941   -0.14300
 18 Cu    0.16302    0.16923    0.01300
 19 Cu    0.01979   -0.21556    0.16319
 20 Cu   -0.03859    0.02383   -0.39151
 21 Cu   -0.01581   -0.03004   -0.32812
 22 Cu    0.01059    0.00880   -0.20277
 23 Cu    0.00192   -0.00276   -0.22104
 24 Cu   -0.00187    0.00294    0.22217
 25 Cu    0.02185    0.00708    0.18561
 26 Cu   -0.00083   -0.00506    0.32288
 27 Cu    0.03864   -0.02418    0.39134
 28 Cu   -0.01892    0.21788   -0.16772
 29 Cu   -0.04729    0.25605   -0.51260
 30 Cu    0.04660   -0.25455    0.51028
 31 Cu   -0.02206    0.21726    0.13743
 32 Cu    0.01490   -0.04655   -0.36350
 33 Cu    0.00072    0.00537   -0.32181
 34 Cu   -0.02218   -0.00683   -0.18502
 35 Cu    0.01471    0.01323   -0.21606
 36 Cu    0.02337    0.01556    0.19634
 37 Cu   -0.01051   -0.00865    0.20371
 38 Cu    0.01543    0.03009    0.32720
 39 Cu   -0.00963   -0.03003    0.32075
 40 Cu    0.16178    0.13467    0.06366
 41 Cu   -0.16266   -0.17076   -0.01608
 42 Cu   -0.01412    0.17298   -0.10031
 43 Cu    0.01676   -0.21691   -0.03148
 44 Cu   -0.01413    0.05316   -0.34594
 45 Cu    0.01131    0.01672   -0.21492
 46 Cu   -0.00167   -0.01463   -0.21253
 47 Cu   -0.01255   -0.00601    0.20551
 48 Cu   -0.02704   -0.01896    0.28567
 49 Cu   -0.03927    0.04328    0.39328
 50 Cu   -0.00159   -0.01713   -0.24720
 51 Cu   -0.08551    0.24958    0.53466
 52 Cu   -0.00553   -0.00486   -0.18919
 53 Cu    0.01933    0.01402    0.29229
 54 Cl   -0.07352    0.03855   -0.54904
 55 Cl    0.07426   -0.03881    0.54952
 56 Cl   -0.13871    0.18738   -0.24688
 57 Cl    0.13787   -0.18802    0.25207
 58 Cl    0.11062    0.03196   -0.63696
 59 Cl   -0.11051   -0.03108    0.64040
 60 Cl   -0.09127    0.03788    0.56211
 61 Cl    0.09006   -0.03664   -0.56104
 62 Cl    0.10797   -0.18737   -0.27570
 63 Cl   -0.10682    0.18874    0.28043
 64 Cl    0.10831    0.02855    0.73377
 65 Cl   -0.10868   -0.02955   -0.73086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880612    1.833511    9.753931    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.552158    0.528870   11.746591    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.171170    0.518693   11.762620    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882603    1.832696   13.686293    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575489    0.525865   15.559776    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193421    0.525992   15.565229    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.870131    1.838657   17.508785    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.621231    0.487980   19.554323    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.236902    0.522880   19.479319    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.592537    3.149510   11.760221    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573911    3.143482   15.562687    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.527136    3.187539   19.563876    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.110507    1.873865    9.689664    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796958    0.531473   11.741961    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114733    1.838890   13.685760    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.817504    0.525764   15.566948    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.128713    1.831419   17.511522    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.853067    0.536221   19.536888    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.502545    1.801626    9.705214    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.544877    4.457176    9.719381    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.213349    3.142379   11.749988    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.818604    3.137802   11.737345    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501100    1.832928   13.688536    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509791    4.448302   13.690448    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181303    3.146529   15.560164    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805615    3.141065   15.568616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.498215    1.834544   17.477141    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.477707    4.452461   17.500801    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.146312    3.137634   19.531719    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.762528    3.140341   19.482622    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.928491    4.454485    9.767798    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.838007    7.058296    9.714010    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.562374    5.763250   11.739157    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192826    5.760260   11.773704    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885500    4.453722   13.682053    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.873570    7.069026   13.683676    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576443    5.755865   15.564895    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189957    5.761893   15.562127    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.872512    4.456974   17.513528    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.894211    7.063304   17.508858    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.580587    5.720801   19.561545    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.188564    5.793017   19.545446    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.163847    4.407025    9.686854    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.070101    7.106693    9.696732    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.820894    5.756200   11.741870    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117100    4.451373   13.688007    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115636    7.068884   13.690893    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808478    5.762120   15.564337    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.098580    4.445297   17.490670    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.139130    7.065861   17.504213    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810467    5.761227   19.496503    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.454392    7.071710    9.771102    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497663    7.068780   13.685455    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.519972    7.076103   17.488321    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.579342    4.487273   20.979672    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.112081    3.107132    8.271400    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.419846    1.733511   21.138787    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.271467    5.860757    8.112427    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.812402    7.087937   21.305541    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.878881    0.506325    7.945698    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.681959    0.560756    8.263477    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.009297    7.033460   20.987569    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.533743    1.939105   21.161294    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.157800    5.655288    8.089401    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.797505    3.169580    7.908664    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.894063    4.424674   21.342515    ( 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 07:26:38 -4707.763499  -0.15
iter:   2 07:27:35 -4558.200178  -0.19  -0.98
iter:   3 07:28:42 -4530.844988  -1.65  -1.63
iter:   4 07:29:56 -4528.971497  -2.61  -1.99
iter:   5 07:30:48 -4527.822948  -2.03  -2.07
iter:   6 07:31:41 -4527.387652  -2.51  -2.22
iter:   7 07:32:43 -4527.079413  -3.05  -2.45
iter:   8 07:33:36 -4527.015405  -3.40  -2.58
iter:   9 07:34:33 -4526.971689c -3.10  -2.71
iter:  10 07:35:39 -4526.980951c -4.03  -2.88
iter:  11 07:36:32 -4526.939375c -3.56  -2.96
iter:  12 07:37:25 -4526.949546c -4.06  -3.19
iter:  13 07:38:30 -4526.936080c -4.67  -3.32
iter:  14 07:39:28 -4526.932378c -4.74  -3.43
iter:  15 07:40:21 -4526.932937c -4.81  -3.51
iter:  16 07:41:14 -4526.932340c -5.72  -3.69
iter:  17 07:42:06 -4526.931551c -5.99  -3.88
iter:  18 07:43:03 -4526.931161c -5.80  -3.95
iter:  19 07:44:07 -4526.931231c -6.46  -4.07c
iter:  20 07:45:05 -4526.931398c -6.39  -4.16c
iter:  21 07:46:09 -4526.931321c -6.90  -4.18c
iter:  22 07:47:15 -4526.931109c -6.21  -4.23c
iter:  23 07:48:08 -4526.931100c -6.70  -4.30c
iter:  24 07:49:02 -4526.931136c -7.07  -4.40c
iter:  25 07:49:54 -4526.931157c -7.26  -4.66c
iter:  26 07:50:47 -4526.931171c -7.41c -4.76c

Converged after 26 iterations.

Dipole moment: (-25.671018, -38.028020, -0.000694) |e|*Ang

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

Kinetic:       +545.295986
Potential:     -567.689088
External:        +0.000000
XC:            -4503.223924
Entropy (-ST):   -0.578106
Local:           -1.025091
--------------------------
Free energy:   -4527.220224
Extrapolated:  -4526.931171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.43176    1.88703
  0   338     -0.38515    1.82579
  0   339     -0.21590    1.31720
  0   340     -0.19783    1.23376

  1   337     -0.30756    1.65662
  1   338     -0.15324    1.01522
  1   339     -0.10080    0.75792
  1   340     -0.07448    0.63853


Fermi level: -0.15019

No gap

Forces in eV/Ang:
  0 Cu    0.01450    0.03563    0.98981
  1 Cu   -0.01523    0.00544   -0.16170
  2 Cu    0.03681    0.00852   -0.14692
  3 Cu    0.00683    0.00402   -0.14466
  4 Cu   -0.00496    0.01487    0.14549
  5 Cu    0.00920    0.00399    0.11903
  6 Cu   -0.00180   -0.02042    0.20770
  7 Cu    0.18427    0.66867   -1.00875
  8 Cu    0.00691   -0.15455   -1.25485
  9 Cu   -0.03660   -0.00876   -0.14353
 10 Cu   -0.00232   -0.01621    0.14972
 11 Cu   -0.17145   -0.65620   -0.98735
 12 Cu   -0.17041   -0.39898    1.05715
 13 Cu   -0.00526    0.00802   -0.18650
 14 Cu   -0.00456   -0.01579   -0.13712
 15 Cu   -0.00862   -0.01406    0.15366
 16 Cu    0.00003    0.02013    0.22412
 17 Cu   -0.03505   -0.32382   -0.86565
 18 Cu    0.16278    0.38890    1.11920
 19 Cu   -0.03522   -0.28844    0.87176
 20 Cu    0.00732   -0.00634   -0.15684
 21 Cu    0.01379   -0.00686   -0.18921
 22 Cu   -0.00283    0.01037   -0.14185
 23 Cu   -0.00157   -0.00486   -0.15695
 24 Cu    0.00145    0.00509    0.15688
 25 Cu    0.00588    0.00543    0.11724
 26 Cu    0.00336    0.00122    0.14786
 27 Cu   -0.00739    0.00646    0.15739
 28 Cu    0.03392    0.28693   -0.86867
 29 Cu    0.00533    0.20520   -1.27377
 30 Cu   -0.00379   -0.20755    1.27771
 31 Cu    0.03558    0.32445    0.86702
 32 Cu   -0.00022   -0.01961   -0.22212
 33 Cu   -0.00343   -0.00096   -0.14914
 34 Cu   -0.00632   -0.00508   -0.11688
 35 Cu    0.00868    0.01428   -0.15332
 36 Cu    0.00406    0.01623    0.13735
 37 Cu    0.00302   -0.01018    0.14190
 38 Cu   -0.01407    0.00722    0.19095
 39 Cu    0.00528   -0.00778    0.18801
 40 Cu    0.17098    0.39754   -1.05593
 41 Cu   -0.16245   -0.38798   -1.11599
 42 Cu    0.17241    0.65781    0.98933
 43 Cu   -0.18502   -0.67016    1.01200
 44 Cu    0.00198    0.02065   -0.20549
 45 Cu    0.00258    0.01628   -0.14990
 46 Cu    0.00479   -0.01443   -0.14585
 47 Cu   -0.00682   -0.00377    0.14508
 48 Cu    0.03666    0.00877    0.14290
 49 Cu    0.01508   -0.00507    0.16256
 50 Cu   -0.01516   -0.03542   -0.98877
 51 Cu   -0.00736    0.15639    1.25907
 52 Cu   -0.00926   -0.00361   -0.11895
 53 Cu   -0.03684   -0.00805    0.14602
 54 Cl   -0.11391   -0.11620    0.77271
 55 Cl    0.11398    0.11716   -0.77573
 56 Cl   -0.32821    0.02574    0.91046
 57 Cl    0.33007   -0.02682   -0.91543
 58 Cl   -0.18936   -0.06782    1.19839
 59 Cl    0.19018    0.06821   -1.20288
 60 Cl   -0.16294   -0.13348   -0.77317
 61 Cl    0.16158    0.13469    0.77056
 62 Cl    0.32144   -0.05554    0.95116
 63 Cl   -0.32239    0.05782   -0.95540
 64 Cl   -0.15642   -0.07994   -1.15013
 65 Cl    0.15593    0.07964    1.14581

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880537    1.832963    9.766127    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.549616    0.531601   11.776752    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.173649    0.519444   11.787524    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882314    1.832604   13.697358    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575860    0.526068   15.547461    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193417    0.525564   15.553511    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.870863    1.841851   17.480729    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.623503    0.482819   19.525791    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.233785    0.536657   19.479835    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.589384    3.148298   11.784963    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574071    3.143461   15.549887    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.524555    3.189900   19.531563    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.118649    1.877036    9.722537    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794718    0.529062   11.769348    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115616    1.838899   13.698045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.817612    0.525699   15.554091    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.127708    1.828510   17.482533    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.853373    0.544389   19.519129    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.493870    1.795814    9.734077    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.545570    4.465818    9.736092    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.215808    3.140891   11.780095    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.821606    3.139984   11.765239    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500551    1.832905   13.700878    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509556    4.448466   13.702861    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181535    3.146353   15.547691    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804768    3.141337   15.556850    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.498644    1.834807   17.450423    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.475248    4.453958   17.470735    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.145551    3.128848   19.515268    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.763438    3.127083   19.481908    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.927619    4.467644    9.768677    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.837746    7.050241    9.732083    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.563390    5.766147   11.768217    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192405    5.759970   11.800325    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886356    4.453435   13.693770    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.873481    7.069064   13.696488    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575558    5.755842   15.552540    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190516    5.761891   15.549713    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.869534    4.454788   17.485676    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.896481    7.065645   17.481525    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572452    5.717589   19.528900    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197229    5.798902   19.516842    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.166446    4.404688    9.719368    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.067816    7.111801    9.725458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.820153    5.752967   11.769985    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116951    4.451367   13.700746    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115253    7.068663   13.703145    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808787    5.762194   15.553256    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.101723    4.446502   17.465903    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.141664    7.063070   17.474094    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810587    5.761771   19.484416    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.457406    7.058047    9.770793    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497681    7.069186   13.697114    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.517498    7.075292   17.463366    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.582050    4.482319   21.072600    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.109340    3.112076    8.178464    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.423764    1.717751   21.206970    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.267609    5.876553    8.043942    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.801467    7.084977   21.391576    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.889829    0.509247    7.859485    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.685998    0.555350    8.169940    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.005322    7.038819   21.081061    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.531717    1.954495   21.230559    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.159741    5.639817    8.019878    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.787171    3.167125    7.817415    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.904405    4.427180   21.433617    ( 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 07:52:30 -4564.567581  -0.88
iter:   2 07:53:34 -4529.129906  -1.13  -1.49
iter:   3 07:54:29 -4528.272541  -2.73  -2.22
iter:   4 07:55:24 -4527.665987  -2.26  -2.24
iter:   5 07:56:17 -4527.637474  -3.22  -2.47
iter:   6 07:57:28 -4527.525038c -3.73  -2.55
iter:   7 07:58:36 -4527.516122c -3.22  -2.69
iter:   8 07:59:37 -4527.478836c -4.03  -2.96
iter:   9 08:00:31 -4527.471609c -4.33  -2.87
iter:  10 08:01:22 -4527.466566c -4.59  -2.96
iter:  11 08:02:15 -4527.466529c -4.28  -3.20
iter:  12 08:03:21 -4527.467388c -4.82  -3.32
iter:  13 08:04:31 -4527.464939c -5.40  -3.46
iter:  14 08:05:26 -4527.463509c -5.70  -3.65
iter:  15 08:06:37 -4527.462298c -5.23  -3.85
iter:  16 08:07:39 -4527.462239c -6.47  -4.17c
iter:  17 08:08:31 -4527.462223c -6.71  -4.19c
iter:  18 08:09:22 -4527.462299c -6.97  -4.22c
iter:  19 08:10:25 -4527.462319c -7.51c -4.38c

Converged after 19 iterations.

Dipole moment: (-25.396786, -38.026638, -0.000745) |e|*Ang

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

Kinetic:       +508.202696
Potential:     -538.230403
External:        +0.000000
XC:            -4496.033661
Entropy (-ST):   -0.599144
Local:           -1.101378
--------------------------
Free energy:   -4527.761890
Extrapolated:  -4527.462319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65048    1.89305
  0   338     -0.60475    1.83610
  0   339     -0.43223    1.33238
  0   340     -0.38682    1.11790

  1   337     -0.52185    1.66046
  1   338     -0.36407    1.00471
  1   339     -0.31446    0.76136
  1   340     -0.27075    0.56836


Fermi level: -0.36313

No gap

Forces in eV/Ang:
  0 Cu    0.00571    0.02408    0.54919
  1 Cu    0.01657   -0.02214   -0.30280
  2 Cu    0.00431   -0.00388   -0.23397
  3 Cu    0.00949    0.00519   -0.17588
  4 Cu   -0.00148    0.01585    0.18213
  5 Cu    0.00801    0.00494    0.15773
  6 Cu    0.00824   -0.03827    0.29040
  7 Cu    0.05367    0.35945   -0.35334
  8 Cu    0.06075   -0.21660   -0.84924
  9 Cu   -0.00027    0.00676   -0.22927
 10 Cu   -0.00783   -0.01736    0.18513
 11 Cu   -0.04852   -0.32066   -0.28998
 12 Cu   -0.16443   -0.20388    0.34840
 13 Cu    0.00249    0.01944   -0.26874
 14 Cu   -0.01369   -0.01624   -0.16623
 15 Cu   -0.01254   -0.01290    0.18845
 16 Cu   -0.00959    0.03471    0.30703
 17 Cu    0.00401   -0.24824   -0.43078
 18 Cu    0.16162    0.22695    0.43146
 19 Cu    0.00258   -0.23306    0.44768
 20 Cu   -0.01933    0.01135   -0.29939
 21 Cu   -0.00228   -0.01852   -0.27387
 22 Cu    0.00365    0.00994   -0.17248
 23 Cu   -0.00015   -0.00292   -0.19139
 24 Cu    0.00020    0.00312    0.19261
 25 Cu    0.01454    0.00593    0.15477
 26 Cu    0.00107   -0.00248    0.24986
 27 Cu    0.01931   -0.01138    0.29930
 28 Cu   -0.00264    0.23464   -0.44909
 29 Cu   -0.03050    0.23757   -0.84073
 30 Cu    0.03076   -0.23716    0.84121
 31 Cu   -0.00416    0.24643    0.42831
 32 Cu    0.00932   -0.03455   -0.30626
 33 Cu   -0.00120    0.00278   -0.24763
 34 Cu   -0.01480   -0.00575   -0.15323
 35 Cu    0.01235    0.01319   -0.18707
 36 Cu    0.01357    0.01643    0.16775
 37 Cu   -0.00368   -0.00968    0.17393
 38 Cu    0.00177    0.01869    0.27537
 39 Cu   -0.00252   -0.01884    0.26972
 40 Cu    0.16480    0.20445   -0.34879
 41 Cu   -0.16155   -0.22821   -0.43158
 42 Cu    0.04886    0.32013    0.29025
 43 Cu   -0.05394   -0.35861    0.35347
 44 Cu   -0.00791    0.03876   -0.28953
 45 Cu    0.00782    0.01752   -0.18386
 46 Cu    0.00160   -0.01550   -0.18104
 47 Cu   -0.00962   -0.00493    0.17726
 48 Cu    0.00071   -0.00672    0.23028
 49 Cu   -0.01646    0.02266    0.30283
 50 Cu   -0.00643   -0.02402   -0.54957
 51 Cu   -0.05989    0.21580    0.84938
 52 Cu   -0.00810   -0.00460   -0.15626
 53 Cu   -0.00470    0.00449    0.23517
 54 Cl   -0.08609   -0.01725   -0.01900
 55 Cl    0.08612    0.01769    0.01339
 56 Cl   -0.20835    0.12849    0.21754
 57 Cl    0.20782   -0.12946   -0.22022
 58 Cl    0.00554   -0.00979    0.02752
 59 Cl   -0.00551    0.01008   -0.03054
 60 Cl   -0.11392   -0.02472    0.02338
 61 Cl    0.11319    0.02565   -0.02836
 62 Cl    0.18614   -0.14117    0.21433
 63 Cl   -0.18511    0.14316   -0.21687
 64 Cl    0.01924   -0.01508    0.07061
 65 Cl   -0.01943    0.01466   -0.07397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881205    1.836406    9.830154    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.553857    0.526581   11.718056    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.172448    0.518237   11.742078    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883922    1.833435   13.666505    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575636    0.528283   15.579763    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194489    0.526448   15.582063    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.872055    1.834528   17.535430    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.627736    0.531634   19.499423    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.244849    0.498636   19.367723    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.591570    3.150203   11.740332    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572733    3.140956   15.582772    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.520870    3.147981   19.516046    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.091778    1.848835    9.745266    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796149    0.533221   11.718138    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112903    1.836558   13.668171    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815648    0.523826   15.587394    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126437    1.835112   17.540029    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.854545    0.506282   19.473851    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.520680    1.828812    9.770289    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.546387    4.429312    9.784348    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.211334    3.143581   11.721863    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819664    3.136036   11.713043    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501557    1.834323   13.670021    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509700    4.447986   13.669235    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181400    3.146865   15.581514    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807490    3.142154   15.584931    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.498572    1.834247   17.499434    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.479721    4.451248   17.528936    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.144786    3.165665   19.466589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.757978    3.167327   19.372144    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.933065    4.427539    9.878340    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.836516    7.088029    9.776763    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.564616    5.759578   11.710744    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192455    5.760584   11.751629    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883590    4.452653   13.665894    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.875416    7.070984   13.663379    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578251    5.758222   15.582642    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189505    5.760515   15.580789    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871399    4.458758   17.537981    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.895020    7.061606   17.532786    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.599358    5.745886   19.505900    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.170445    5.765682   19.480402    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.170164    4.446527    9.734715    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.063551    7.063124    9.751636    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.819010    5.760368   11.715331    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118288    4.453902   13.668051    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115494    7.066506   13.671018    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807152    5.761403   15.584284    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.099602    4.444601   17.510649    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.137442    7.068204   17.532767    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809796    5.758335   19.420307    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.446542    7.095857    9.882723    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496591    7.068357   13.668769    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.518649    7.076619   17.508964    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.568981    4.483782   21.015592    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.122453    3.110653    8.234896    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.394639    1.744525   21.196025    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.296623    5.849637    8.054916    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.810362    7.086263   21.338473    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.880937    0.508041    7.912467    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.668782    0.556152    8.228152    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.022389    7.038182   21.022377    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.556577    1.926502   21.217738    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.135068    5.668106    8.032709    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.797220    3.167531    7.886690    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.894319    4.426672   21.364151    ( 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 08:12:12 -4562.653252  -0.76
iter:   2 08:13:05 -4534.199510  -1.22  -1.43
iter:   3 08:14:13 -4530.382952  -2.58  -1.95
iter:   4 08:15:23 -4529.227332  -2.48  -2.02
iter:   5 08:16:27 -4528.696162  -2.34  -2.11
iter:   6 08:17:35 -4528.242142  -2.79  -2.24
iter:   7 08:18:44 -4528.138508  -3.66  -2.54
iter:   8 08:19:51 -4528.130792c -2.89  -2.63
iter:   9 08:21:03 -4528.098474c -4.18  -2.91
iter:  10 08:21:56 -4528.054202c -3.77  -2.99
iter:  11 08:22:48 -4528.052527c -4.09  -3.10
iter:  12 08:23:42 -4528.048782c -4.59  -3.23
iter:  13 08:24:49 -4528.048166c -5.43  -3.33
iter:  14 08:25:54 -4528.047436c -5.18  -3.40
iter:  15 08:27:02 -4528.046700c -5.16  -3.51
iter:  16 08:28:00 -4528.046827c -6.09  -3.75
iter:  17 08:28:59 -4528.046263c -6.11  -3.87
iter:  18 08:29:51 -4528.045595c -5.53  -3.97
iter:  19 08:30:44 -4528.045633c -6.48  -4.15c
iter:  20 08:31:42 -4528.045727c -6.74  -4.24c
iter:  21 08:32:41 -4528.045738c -7.56c -4.33c

Converged after 21 iterations.

Dipole moment: (-26.530171, -38.089633, -0.000600) |e|*Ang

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

Kinetic:       +505.744690
Potential:     -536.064992
External:        +0.000000
XC:            -4496.440548
Entropy (-ST):   -0.601866
Local:           -0.983956
--------------------------
Free energy:   -4528.346671
Extrapolated:  -4528.045738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66664    1.87816
  0   338     -0.64059    1.84472
  0   339     -0.47016    1.36726
  0   340     -0.43745    1.21816

  1   337     -0.56772    1.70292
  1   338     -0.41533    1.11065
  1   339     -0.35738    0.82324
  1   340     -0.31211    0.61580


Fermi level: -0.39311

No gap

Forces in eV/Ang:
  0 Cu    0.00230    0.00167    0.26838
  1 Cu   -0.07964    0.07147    0.11062
  2 Cu    0.09793    0.03620    0.03983
  3 Cu   -0.00237   -0.00044   -0.04224
  4 Cu   -0.01107    0.00361    0.05069
  5 Cu    0.00572    0.00141    0.02955
  6 Cu   -0.01342    0.03222    0.01130
  7 Cu    0.07185    0.12289   -0.14370
  8 Cu   -0.16739    0.24721   -0.02900
  9 Cu   -0.10630   -0.03996    0.03980
 10 Cu    0.00747   -0.00387    0.05617
 11 Cu   -0.08148   -0.18089   -0.21136
 12 Cu   -0.04143   -0.01522    0.32545
 13 Cu   -0.02697   -0.01475   -0.00911
 14 Cu    0.01187   -0.00434   -0.04692
 15 Cu    0.00441   -0.00419    0.05741
 16 Cu    0.01363   -0.02346    0.02059
 17 Cu    0.06403    0.11825   -0.13340
 18 Cu    0.04379   -0.06163    0.27530
 19 Cu    0.05217    0.14516    0.13562
 20 Cu    0.06617   -0.05407    0.11819
 21 Cu    0.04768    0.01758   -0.00205
 22 Cu   -0.01000    0.00382   -0.04678
 23 Cu   -0.00128   -0.00480   -0.05211
 24 Cu    0.00130    0.00500    0.05643
 25 Cu   -0.00802   -0.00270    0.03024
 26 Cu    0.00607    0.00717   -0.05279
 27 Cu   -0.06610    0.05445   -0.11734
 28 Cu   -0.05396   -0.14692   -0.13433
 29 Cu    0.15999   -0.24232   -0.03292
 30 Cu   -0.15856    0.24111    0.03365
 31 Cu   -0.06232   -0.11675    0.13357
 32 Cu   -0.01394    0.02355   -0.01906
 33 Cu   -0.00612   -0.00683    0.05408
 34 Cu    0.00795    0.00292   -0.02547
 35 Cu   -0.00480    0.00475   -0.05290
 36 Cu   -0.01186    0.00454    0.05126
 37 Cu    0.00981   -0.00344    0.05130
 38 Cu   -0.04805   -0.01739    0.00413
 39 Cu    0.02740    0.01485    0.01154
 40 Cu    0.04285    0.01492   -0.32703
 41 Cu   -0.04504    0.06301   -0.27533
 42 Cu    0.08174    0.18052    0.21061
 43 Cu   -0.07177   -0.12240    0.14302
 44 Cu    0.01381   -0.03187   -0.00915
 45 Cu   -0.00770    0.00420   -0.05176
 46 Cu    0.01124   -0.00335   -0.04647
 47 Cu    0.00226    0.00089    0.04694
 48 Cu    0.10653    0.04039   -0.03714
 49 Cu    0.07929   -0.07192   -0.10999
 50 Cu   -0.00207   -0.00145   -0.26900
 51 Cu    0.16553   -0.24527    0.03078
 52 Cu   -0.00573   -0.00104   -0.02480
 53 Cu   -0.09844   -0.03612   -0.03752
 54 Cl    0.08931   -0.11527    0.05935
 55 Cl   -0.09157    0.11674   -0.06038
 56 Cl    0.14825   -0.21360   -0.36796
 57 Cl   -0.14897    0.21460    0.36410
 58 Cl    0.03663   -0.09142    0.05779
 59 Cl   -0.03734    0.09030   -0.06149
 60 Cl    0.09244   -0.13690   -0.04860
 61 Cl   -0.08982    0.13558    0.04756
 62 Cl   -0.14189    0.19968   -0.35598
 63 Cl    0.14302   -0.20084    0.35284
 64 Cl    0.00727   -0.09264   -0.18103
 65 Cl   -0.00705    0.09461    0.17799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881510    1.837144    9.866784    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.546812    0.532691   11.718085    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.181906    0.521575   11.737683    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884014    1.833557   13.656438    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574528    0.529072   15.590933    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195243    0.526746   15.590417    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.871030    1.836326   17.546590    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.635122    0.551708   19.482778    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.230316    0.516319   19.346474    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.581474    3.146633   11.736104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573197    3.140090   15.594579    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.512528    3.123355   19.494605    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.082778    1.842722    9.779285    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.793698    0.532566   11.707867    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113504    1.835681   13.657870    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815692    0.523040   15.599380    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.127463    1.834041   17.552632    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.861400    0.511439   19.454034    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.529926    1.828149    9.801683    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.551996    4.437382    9.804957    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.217016    3.138738   11.722726    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.824057    3.137006   11.703296    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500798    1.834968   13.659535    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509611    4.447419   13.657689    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181491    3.147457   15.593529    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807252    3.142064   15.593248    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499165    1.834843   17.503299    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.474047    4.456122   17.528154    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.139014    3.157480   19.446006    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.772864    3.150409   19.351080    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.918312    4.444369    9.899436    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.829817    7.082962    9.796462    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.563550    5.760666   11.698283    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191854    5.760032   11.747939    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883811    4.452773   13.658084    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.875328    7.071833   13.651875    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577648    5.759127   15.593415    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190247    5.759915   15.591763    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.866955    4.457809   17.547935    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897507    7.062295   17.543295    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.608503    5.751985   19.471644    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.161080    5.766441   19.448939    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.178537    4.471104    9.756020    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.056168    7.043122    9.768146    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.820083    5.758617   11.704383    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117802    4.454805   13.656716    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116621    7.065754   13.660302    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807044    5.761331   15.594847    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.109731    4.448212   17.515155    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.144456    7.062073   17.532797    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809491    5.757620   19.383606    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.460931    7.078318    9.904091    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495832    7.068106   13.660922    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.509132    7.073313   17.513608    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.575674    4.472871   21.008649    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.115548    3.121712    8.241687    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.404804    1.728221   21.154739    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.286363    5.866019    8.095891    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.816432    7.077645   21.330444    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.874796    0.516567    7.920161    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.675148    0.542993    8.236475    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.016256    7.051242   21.013920    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.546213    1.941290   21.177067    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.145580    5.653249    8.073131    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.800418    3.158662    7.885235    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.891134    4.435716   21.365324    ( 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 08:34:11 -4529.369158  -1.93
iter:   2 08:35:11 -4528.489334  -2.87  -2.20
iter:   3 08:36:11 -4528.340537  -3.46  -2.43
iter:   4 08:37:02 -4528.427754c -3.04  -2.52
iter:   5 08:37:54 -4528.222656c -3.40  -2.55
iter:   6 08:38:47 -4528.184779c -3.85  -2.94
iter:   7 08:39:52 -4528.191763c -4.05  -3.10
iter:   8 08:40:45 -4528.181745c -4.43  -3.30
iter:   9 08:41:37 -4528.181088c -5.23  -3.44
iter:  10 08:42:36 -4528.180710c -5.80  -3.62
iter:  11 08:43:42 -4528.181165c -5.30  -3.67
iter:  12 08:44:45 -4528.180417c -5.78  -3.77
iter:  13 08:45:55 -4528.180326c -5.93  -3.92
iter:  14 08:46:56 -4528.180371c -6.83  -4.27c
iter:  15 08:47:56 -4528.180381c -7.18  -4.31c
iter:  16 08:49:06 -4528.180294c -6.77  -4.36c
iter:  17 08:50:05 -4528.180292c -7.67c -4.63c

Converged after 17 iterations.

Dipole moment: (-26.168288, -38.092647, 0.000188) |e|*Ang

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

Kinetic:       +506.476164
Potential:     -536.610755
External:        +0.000000
XC:            -4496.782356
Entropy (-ST):   -0.603750
Local:           -0.961470
--------------------------
Free energy:   -4528.482167
Extrapolated:  -4528.180292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.67820    1.86920
  0   338     -0.65995    1.84505
  0   339     -0.49376    1.38648
  0   340     -0.46815    1.27251

  1   337     -0.59208    1.71592
  1   338     -0.43223    1.09963
  1   339     -0.38288    0.85426
  1   340     -0.32326    0.58235


Fermi level: -0.41223

No gap

Forces in eV/Ang:
  0 Cu    0.00045   -0.00238    0.06638
  1 Cu   -0.03045    0.01101    0.13520
  2 Cu    0.05110    0.00036    0.10365
  3 Cu   -0.00409   -0.00094    0.02987
  4 Cu   -0.00815    0.00358   -0.02129
  5 Cu   -0.00289   -0.00128   -0.02201
  6 Cu   -0.01521    0.03283   -0.12361
  7 Cu    0.00561   -0.07998    0.00215
  8 Cu   -0.00325    0.03984   -0.04074
  9 Cu   -0.05739   -0.00391    0.10011
 10 Cu    0.00579   -0.00362   -0.02150
 11 Cu   -0.00114    0.08640    0.00642
 12 Cu    0.03988    0.07955    0.07215
 13 Cu   -0.02128   -0.02874    0.08301
 14 Cu   -0.00321    0.00205    0.03561
 15 Cu    0.01286    0.00288   -0.02170
 16 Cu    0.01542   -0.03295   -0.12111
 17 Cu   -0.02137    0.01199   -0.08275
 18 Cu   -0.04507   -0.07208    0.07126
 19 Cu   -0.02992    0.01139    0.07959
 20 Cu    0.02787   -0.00234    0.13721
 21 Cu    0.03175    0.02689    0.08174
 22 Cu    0.00678   -0.00178    0.03315
 23 Cu    0.00692    0.00047    0.02373
 24 Cu   -0.00722   -0.00004   -0.02266
 25 Cu    0.00024   -0.00184   -0.02462
 26 Cu    0.00541    0.00208   -0.12418
 27 Cu   -0.02799    0.00238   -0.13559
 28 Cu    0.02994   -0.01202   -0.07710
 29 Cu   -0.00137   -0.04018   -0.03928
 30 Cu    0.00123    0.03985    0.04116
 31 Cu    0.02145   -0.01065    0.08587
 32 Cu   -0.01504    0.03329    0.12100
 33 Cu   -0.00546   -0.00194    0.12465
 34 Cu   -0.00031    0.00238    0.02541
 35 Cu   -0.01263   -0.00280    0.02237
 36 Cu    0.00294   -0.00164   -0.03476
 37 Cu   -0.00684    0.00206   -0.03223
 38 Cu   -0.03148   -0.02671   -0.08242
 39 Cu    0.02132    0.02859   -0.08330
 40 Cu   -0.04017   -0.07982   -0.07168
 41 Cu    0.04569    0.07273   -0.06955
 42 Cu    0.00148   -0.08563   -0.00640
 43 Cu   -0.00573    0.07931   -0.00166
 44 Cu    0.01499   -0.03280    0.12413
 45 Cu   -0.00566    0.00393    0.02226
 46 Cu    0.00776   -0.00327    0.02240
 47 Cu    0.00416    0.00118   -0.02887
 48 Cu    0.05735    0.00399   -0.09952
 49 Cu    0.03025   -0.01091   -0.13390
 50 Cu   -0.00023    0.00283   -0.06520
 51 Cu    0.00346   -0.03908    0.04242
 52 Cu    0.00278    0.00152    0.02284
 53 Cu   -0.05137   -0.00005   -0.10323
 54 Cl    0.05086   -0.05372   -0.07573
 55 Cl   -0.05054    0.05229    0.07714
 56 Cl    0.00645   -0.07343   -0.13143
 57 Cl   -0.00611    0.07334    0.13145
 58 Cl    0.04257   -0.00741   -0.07314
 59 Cl   -0.04299    0.00899    0.07394
 60 Cl    0.05043   -0.05864    0.08087
 61 Cl   -0.05055    0.06021   -0.07973
 62 Cl   -0.00291    0.06946   -0.12469
 63 Cl    0.00236   -0.06957    0.12445
 64 Cl    0.03451   -0.00698    0.08248
 65 Cl   -0.03427    0.00636   -0.08184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881655    1.837115    9.884321    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.541899    0.535092   11.732918    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189809    0.522249   11.748176    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883580    1.833488   13.657364    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573337    0.529709   15.591261    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195080    0.526673   15.590024    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.869048    1.840419   17.535266    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.637532    0.547782   19.477871    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.227378    0.523528   19.333610    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572716    3.145501   11.746223    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573946    3.139426   15.595020    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.510505    3.127337   19.489556    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.085091    1.850023    9.796321    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.790720    0.529103   11.714634    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113198    1.835692   13.659462    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.817180    0.523181   15.599849    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.129466    1.830062   17.541947    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.860146    0.512748   19.438279    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.527029    1.820530    9.818474    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.549485    4.439252    9.820555    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.221346    3.137570   11.737973    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.828654    3.140315   11.709991    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501460    1.834921   13.660778    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.510412    4.447354   13.657537    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.180656    3.147579   15.593902    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807284    3.141848   15.592531    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499925    1.835196   17.490316    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.469704    4.457301   17.513113    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.141496    3.155519   19.430708    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.775435    3.143420   19.338432    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.915753    4.451303    9.912319    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.831110    7.081822    9.812558    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.561584    5.764688   11.708988    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191086    5.759704   11.761023    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883768    4.453059   13.659001    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.873858    7.071715   13.651584    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577920    5.759172   15.592020    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189572    5.760005   15.590729    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862377    4.454527   17.541209    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900496    7.065748   17.536546    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.606185    5.744653   19.454623    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.164028    5.774149   19.432341    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.180608    4.467200    9.761052    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.053744    7.046986    9.773092    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.822049    5.754540   11.715816    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117063    4.455513   13.656461    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117770    7.065162   13.660195    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807483    5.761440   15.594141    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.118492    4.449361   17.505164    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.149339    7.059681   17.518129    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809370    5.757708   19.366192    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.463869    7.071226    9.917182    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495980    7.068219   13.661518    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501184    7.072683   17.503219    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.582590    4.464280   20.998792    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.108628    3.130165    8.251649    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.406507    1.716907   21.132715    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.284680    5.877331    8.117833    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.822505    7.075025   21.321189    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.868661    0.519356    7.929424    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.681813    0.533351    8.247207    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.009619    7.061054   21.003265    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.544810    1.951772   21.155992    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.146950    5.642751    8.094107    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.805074    3.156017    7.894220    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.886509    4.438319   21.356336    ( 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 08:51:48 -4528.965497  -2.43
iter:   2 08:52:38 -4528.275934  -3.08  -2.37
iter:   3 08:53:43 -4528.255832  -4.06  -2.83
iter:   4 08:54:41 -4528.257159c -3.80  -2.93
iter:   5 08:55:45 -4528.245198c -4.58  -3.16
iter:   6 08:56:38 -4528.238393c -4.90  -3.37
iter:   7 08:57:34 -4528.239639c -4.99  -3.42
iter:   8 08:58:34 -4528.239823c -5.75  -3.61
iter:   9 08:59:26 -4528.238942c -5.64  -3.77
iter:  10 09:00:18 -4528.238933c -5.91  -3.84
iter:  11 09:01:10 -4528.238645c -5.89  -3.92
iter:  12 09:02:03 -4528.238606c -7.07  -4.10c
iter:  13 09:02:59 -4528.238659c -6.42  -4.20c
iter:  14 09:03:57 -4528.238622c -6.91  -4.48c
iter:  15 09:04:53 -4528.238611c -7.32  -4.67c
iter:  16 09:05:59 -4528.238607c -7.78c -4.76c

Converged after 16 iterations.

Dipole moment: (-25.900438, -38.175008, 0.001437) |e|*Ang

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

Kinetic:       +508.808938
Potential:     -538.429918
External:        +0.000000
XC:            -4497.375397
Entropy (-ST):   -0.603454
Local:           -0.940503
--------------------------
Free energy:   -4528.540334
Extrapolated:  -4528.238607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.67650    1.86893
  0   338     -0.65462    1.83943
  0   339     -0.49417    1.39443
  0   340     -0.47225    1.29808

  1   337     -0.58910    1.71222
  1   338     -0.42502    1.07116
  1   339     -0.38226    0.85841
  1   340     -0.30722    0.52407


Fermi level: -0.41077

No gap

Forces in eV/Ang:
  0 Cu   -0.00013   -0.00247    0.03872
  1 Cu    0.00637   -0.00871    0.09243
  2 Cu    0.00127   -0.01718    0.09115
  3 Cu   -0.00145   -0.00036    0.04363
  4 Cu   -0.00027   -0.00040   -0.05160
  5 Cu   -0.00496   -0.00504   -0.03796
  6 Cu   -0.01244    0.00847   -0.10126
  7 Cu   -0.00792   -0.04295   -0.02112
  8 Cu    0.04410   -0.04053   -0.11829
  9 Cu   -0.00154    0.01759    0.08704
 10 Cu   -0.00055    0.00051   -0.05355
 11 Cu    0.01117    0.05055   -0.01261
 12 Cu    0.04217    0.03311    0.03301
 13 Cu   -0.00275   -0.00548    0.08418
 14 Cu   -0.01172    0.00298    0.05603
 15 Cu    0.00760    0.00048   -0.05050
 16 Cu    0.01510   -0.00848   -0.10051
 17 Cu   -0.03048   -0.02551   -0.06603
 18 Cu   -0.04618   -0.02011    0.03672
 19 Cu   -0.03513   -0.03157    0.06407
 20 Cu   -0.00440    0.00937    0.09310
 21 Cu    0.00157    0.00473    0.08187
 22 Cu    0.01284   -0.00182    0.05503
 23 Cu    0.00656   -0.00095    0.05205
 24 Cu   -0.00672    0.00112   -0.05226
 25 Cu    0.00620    0.00463   -0.03868
 26 Cu    0.00227   -0.00119   -0.10846
 27 Cu    0.00437   -0.00952   -0.09218
 28 Cu    0.03569    0.03188   -0.06442
 29 Cu   -0.04145    0.03773   -0.11045
 30 Cu    0.04094   -0.03711    0.10972
 31 Cu    0.03002    0.02564    0.06662
 32 Cu   -0.01507    0.00894    0.10055
 33 Cu   -0.00217    0.00127    0.10633
 34 Cu   -0.00642   -0.00418    0.03802
 35 Cu   -0.00745   -0.00028    0.04985
 36 Cu    0.01123   -0.00247   -0.05658
 37 Cu   -0.01260    0.00198   -0.05565
 38 Cu   -0.00081   -0.00457   -0.08258
 39 Cu    0.00222    0.00553   -0.08450
 40 Cu   -0.04265   -0.03330   -0.03162
 41 Cu    0.04678    0.02039   -0.03640
 42 Cu   -0.01104   -0.04955    0.01205
 43 Cu    0.00798    0.04238    0.02093
 44 Cu    0.01241   -0.00865    0.10164
 45 Cu    0.00073   -0.00037    0.05283
 46 Cu   -0.00009    0.00083    0.05124
 47 Cu    0.00145    0.00048   -0.04389
 48 Cu    0.00099   -0.01762   -0.08857
 49 Cu   -0.00645    0.00942   -0.09145
 50 Cu    0.00025    0.00280   -0.03580
 51 Cu   -0.04345    0.04036    0.11725
 52 Cu    0.00492    0.00537    0.03739
 53 Cu   -0.00087    0.01745   -0.09279
 54 Cl    0.00875   -0.00254   -0.12360
 55 Cl   -0.00821    0.00257    0.12803
 56 Cl   -0.05118    0.03293   -0.04426
 57 Cl    0.05090   -0.03304    0.04951
 58 Cl    0.01697   -0.01210   -0.05595
 59 Cl   -0.01707    0.01246    0.05986
 60 Cl    0.00532   -0.00229    0.12853
 61 Cl   -0.00569    0.00239   -0.12452
 62 Cl    0.05280   -0.03188   -0.04524
 63 Cl   -0.05270    0.03243    0.05030
 64 Cl    0.01331   -0.01221    0.07567
 65 Cl   -0.01331    0.01218   -0.07273

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881890    1.837068    9.912664    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.533960    0.538973   11.756892    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.202581    0.523340   11.765134    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882879    1.833377   13.658860    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571413    0.530739   15.591792    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194817    0.526554   15.589388    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.865843    1.847033   17.516963    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.641426    0.541436   19.469940    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.222630    0.535179   19.312821    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558562    3.143671   11.762579    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575157    3.138355   15.595733    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.507235    3.133774   19.481396    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.088831    1.861823    9.823854    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.785907    0.523506   11.725571    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112704    1.835709   13.662036    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.819584    0.523410   15.600607    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.132703    1.823631   17.524679    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.858118    0.514862   19.412817    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.522346    1.808217    9.845611    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.545426    4.442275    9.845763    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.228344    3.135681   11.762614    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.836084    3.145661   11.720812    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502531    1.834845   13.662787    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.511705    4.447248   13.657291    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.179306    3.147776   15.594505    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807334    3.141500   15.591371    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501153    1.835767   17.469333    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.462684    4.459207   17.488805    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.145506    3.152350   19.405984    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.779589    3.132124   19.317990    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.911617    4.462510    9.933141    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.833200    7.079979    9.838572    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.558407    5.771189   11.726289    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189845    5.759174   11.782169    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883698    4.453521   13.660482    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.871483    7.071523   13.651113    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578361    5.759244   15.589766    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188482    5.760151   15.589058    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.854978    4.449222   17.530339    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.905328    7.071330   17.525639    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.602439    5.732803   19.427114    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.168793    5.786607   19.405516    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.183954    4.460890    9.769186    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.049826    7.053231    9.781086    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.825227    5.747951   11.734294    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115869    4.456657   13.656050    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119628    7.064206   13.660023    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808193    5.761617   15.593001    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132651    4.451219   17.489016    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.157231    7.055814   17.494422    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809175    5.757849   19.338048    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.468616    7.059764    9.938339    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496220    7.068400   13.662480    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.488338    7.071664   17.486430    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.593768    4.450396   20.982860    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.097444    3.143825    8.267749    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.409260    1.698622   21.097120    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.281960    5.895615    8.153296    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.832320    7.070790   21.306232    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.858744    0.523864    7.944394    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.692583    0.517768    8.264552    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.998893    7.076912   20.986045    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.542542    1.968711   21.121931    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.149164    5.625785    8.128009    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.812598    3.151744    7.908742    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.879035    4.442526   21.341809    ( 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 09:07:29 -4530.059636  -2.01
iter:   2 09:08:26 -4528.380353  -2.69  -2.17
iter:   3 09:09:28 -4528.326436  -3.54  -2.60
iter:   4 09:10:44 -4528.343471c -3.96  -2.72
iter:   5 09:11:37 -4528.292047c -3.57  -2.75
iter:   6 09:12:30 -4528.276191c -4.48  -3.15
iter:   7 09:13:28 -4528.276226c -4.43  -3.20
iter:   8 09:14:23 -4528.277120c -5.19  -3.38
iter:   9 09:15:29 -4528.275109c -5.19  -3.55
iter:  10 09:16:34 -4528.275440c -5.78  -3.63
iter:  11 09:17:27 -4528.274102c -5.39  -3.61
iter:  12 09:18:19 -4528.274056c -6.61  -3.84
iter:  13 09:19:25 -4528.274148c -5.95  -3.90
iter:  14 09:20:18 -4528.274013c -6.21  -4.11c
iter:  15 09:21:19 -4528.274021c -6.83  -4.27c
iter:  16 09:22:15 -4528.274015c -6.56  -4.35c
iter:  17 09:23:07 -4528.274015c -7.51c -4.65c

Converged after 17 iterations.

Dipole moment: (-25.451313, -38.296429, 0.000100) |e|*Ang

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

Kinetic:       +513.443189
Potential:     -542.066680
External:        +0.000000
XC:            -4498.436352
Entropy (-ST):   -0.602971
Local:           -0.912687
--------------------------
Free energy:   -4528.575501
Extrapolated:  -4528.274015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.67659    1.87141
  0   338     -0.64407    1.82628
  0   339     -0.49513    1.40667
  0   340     -0.47910    1.33767

  1   337     -0.58485    1.70652
  1   338     -0.41389    1.02539
  1   339     -0.38195    0.86650
  1   340     -0.28281    0.44193


Fermi level: -0.40881

No gap

Forces in eV/Ang:
  0 Cu   -0.00133   -0.00236   -0.00485
  1 Cu    0.06271   -0.04007    0.02390
  2 Cu   -0.08002   -0.04688    0.07342
  3 Cu    0.00233    0.00079    0.06884
  4 Cu    0.01277   -0.00602   -0.09877
  5 Cu   -0.00868   -0.01091   -0.05981
  6 Cu   -0.00686   -0.03102   -0.05893
  7 Cu   -0.03052    0.02213   -0.06238
  8 Cu    0.12443   -0.17360   -0.25781
  9 Cu    0.09024    0.05334    0.06815
 10 Cu   -0.01192    0.00617   -0.10278
 11 Cu    0.03095   -0.01295   -0.04695
 12 Cu    0.04170   -0.04151   -0.03019
 13 Cu    0.03021    0.03251    0.08656
 14 Cu   -0.02635    0.00373    0.09318
 15 Cu   -0.00050   -0.00334   -0.09424
 16 Cu    0.01350    0.03121   -0.06102
 17 Cu   -0.04378   -0.08435   -0.04248
 18 Cu   -0.04323    0.06170   -0.01691
 19 Cu   -0.04237   -0.09690    0.04021
 20 Cu   -0.05379    0.02770    0.02193
 21 Cu   -0.05095   -0.03120    0.08313
 22 Cu    0.02406   -0.00202    0.09524
 23 Cu    0.00693   -0.00245    0.10178
 24 Cu   -0.00646    0.00248   -0.09809
 25 Cu    0.01733    0.01464   -0.05722
 26 Cu   -0.00274   -0.00660   -0.07540
 27 Cu    0.05395   -0.02775   -0.02034
 28 Cu    0.04326    0.10039   -0.04676
 29 Cu   -0.10877    0.16593   -0.23834
 30 Cu    0.10745   -0.16263    0.23188
 31 Cu    0.04297    0.08078    0.03559
 32 Cu   -0.01428   -0.03147    0.06547
 33 Cu    0.00295    0.00665    0.07734
 34 Cu   -0.01725   -0.01466    0.06139
 35 Cu   -0.00015    0.00394    0.09836
 36 Cu    0.02662   -0.00374   -0.08923
 37 Cu   -0.02411    0.00230   -0.09135
 38 Cu    0.05180    0.03095   -0.07874
 39 Cu   -0.03098   -0.03177   -0.08241
 40 Cu   -0.04168    0.04316    0.02912
 41 Cu    0.04320   -0.06391    0.01342
 42 Cu   -0.03106    0.01204    0.04451
 43 Cu    0.03067   -0.02009    0.05988
 44 Cu    0.00754    0.03134    0.06252
 45 Cu    0.01128   -0.00593    0.10686
 46 Cu   -0.01219    0.00623    0.10240
 47 Cu   -0.00274   -0.00047   -0.06449
 48 Cu   -0.09057   -0.05333   -0.06694
 49 Cu   -0.06238    0.04111   -0.02170
 50 Cu    0.00129    0.00241    0.00403
 51 Cu   -0.12292    0.17067    0.25127
 52 Cu    0.00858    0.01119    0.06426
 53 Cu    0.08037    0.04698   -0.07182
 54 Cl   -0.06222    0.07457   -0.18009
 55 Cl    0.06205   -0.07262    0.17783
 56 Cl   -0.15097    0.20778    0.09750
 57 Cl    0.14838   -0.20730   -0.09388
 58 Cl   -0.02309   -0.02089   -0.02549
 59 Cl    0.02290    0.01950    0.02618
 60 Cl   -0.07008    0.08320    0.17348
 61 Cl    0.07044   -0.08502   -0.17611
 62 Cl    0.14791   -0.19834    0.08351
 63 Cl   -0.14556    0.19949   -0.07972
 64 Cl   -0.01981   -0.02212    0.05145
 65 Cl    0.01991    0.02317   -0.05277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881976    1.836880    9.937872    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.532803    0.539271   11.776743    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.205928    0.520301   11.783624    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882588    1.833378   13.664827    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571026    0.530970   15.584601    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193916    0.525460   15.584637    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.862565    1.849197   17.500379    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.642653    0.542322   19.456870    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.227803    0.531225   19.271895    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.555089    3.146766   11.780141    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574996    3.138091   15.588434    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.506266    3.132676   19.468351    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.093994    1.865550    9.845748    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.784953    0.522556   11.739761    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109958    1.835968   13.670996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.821320    0.523133   15.594209    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.136675    1.821797   17.508914    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.853941    0.510266   19.388603    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.516454    1.804472    9.867629    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.539641    4.437692    9.869710    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.229400    3.135898   11.782928    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.837293    3.146644   11.734714    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505468    1.834692   13.671539    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.513291    4.446807   13.664936    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.177727    3.148291   15.587583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808962    3.142623   15.586514    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501874    1.835671   17.447636    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.461630    4.459005   17.468901    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.151308    3.157140   19.381745    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.775533    3.135643   19.279251    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.915587    4.459232    9.971518    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.837379    7.084445    9.862478    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.554391    5.773050   11.742544    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189135    5.759314   11.804209    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882061    4.452484   13.666092    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.869694    7.071901   13.658229    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581095    5.759054   15.581527    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185521    5.760391   15.581039    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.853865    4.448250   17.516875    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.906226    7.072350   17.511929    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.597305    5.729197   19.405073    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.174712    5.790263   19.383356    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.184974    4.461979    9.781936    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.048600    7.052488    9.793920    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.828563    5.745846   11.751400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115973    4.457005   13.664073    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120029    7.064056   13.667930    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808446    5.761704   15.587826    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136101    4.448155   17.471783    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.158380    7.055623   17.474990    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809113    5.758116   19.312882    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.463556    7.063600    9.978906    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497092    7.069577   13.668016    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484961    7.074770   17.468273    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.597511    4.445512   20.949016    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.093629    3.148776    8.301475    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.399662    1.702092   21.068139    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.291304    5.892212    8.182481    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.838748    7.063809   21.288265    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.852207    0.530879    7.962373    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.695268    0.512044    8.299066    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.996332    7.082625   20.951350    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.552188    1.964922   21.092820    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.139745    5.629646    8.157336    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.816964    3.144559    7.926392    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.874717    4.449809   21.323975    ( 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 09:24:45 -4530.787281  -1.94
iter:   2 09:25:52 -4528.460486  -2.59  -2.10
iter:   3 09:27:06 -4528.408317  -3.44  -2.58
iter:   4 09:28:12 -4528.416966c -4.14  -2.72
iter:   5 09:29:05 -4528.381206c -3.71  -2.75
iter:   6 09:30:00 -4528.366431c -4.55  -3.18
iter:   7 09:31:06 -4528.365432c -4.82  -3.24
iter:   8 09:32:16 -4528.365728c -5.18  -3.36
iter:   9 09:33:12 -4528.365434c -5.84  -3.59
iter:  10 09:34:10 -4528.366071c -5.57  -3.65
iter:  11 09:35:06 -4528.365353c -5.55  -3.64
iter:  12 09:35:59 -4528.365146c -6.41  -3.88
iter:  13 09:36:52 -4528.365108c -6.28  -3.97
iter:  14 09:37:46 -4528.365088c -6.46  -4.09c
iter:  15 09:38:46 -4528.365071c -6.64  -4.27c
iter:  16 09:40:03 -4528.365066c -7.35  -4.49c
iter:  17 09:41:07 -4528.365080c -7.46c -4.55c

Converged after 17 iterations.

Dipole moment: (-25.491477, -38.298893, 0.003012) |e|*Ang

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

Kinetic:       +518.420860
Potential:     -545.927052
External:        +0.000000
XC:            -4499.671032
Entropy (-ST):   -0.600804
Local:           -0.887453
--------------------------
Free energy:   -4528.665482
Extrapolated:  -4528.365080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.67258    1.87021
  0   338     -0.63081    1.80934
  0   339     -0.49710    1.42727
  0   340     -0.47961    1.35322

  1   337     -0.58251    1.70823
  1   338     -0.40728    1.00744
  1   339     -0.37669    0.85553
  1   340     -0.25563    0.36437


Fermi level: -0.40579

No gap

Forces in eV/Ang:
  0 Cu   -0.00211   -0.00081    0.00855
  1 Cu    0.05385   -0.01813    0.02855
  2 Cu   -0.07894   -0.03099    0.06516
  3 Cu    0.00519   -0.00042    0.05599
  4 Cu    0.01342   -0.00646   -0.10063
  5 Cu   -0.00717   -0.00441   -0.06684
  6 Cu    0.00636   -0.02916   -0.04971
  7 Cu   -0.02888    0.02252   -0.05867
  8 Cu    0.06477   -0.10277   -0.15494
  9 Cu    0.09101    0.03778    0.06130
 10 Cu   -0.00869    0.00620   -0.10340
 11 Cu    0.03326   -0.01256   -0.04013
 12 Cu    0.00534   -0.04236   -0.02978
 13 Cu    0.03347    0.04112    0.07906
 14 Cu   -0.01619    0.00548    0.06979
 15 Cu   -0.00415   -0.00404   -0.08975
 16 Cu    0.00057    0.02806   -0.05423
 17 Cu   -0.01588   -0.04719   -0.03303
 18 Cu   -0.00478    0.06323   -0.01242
 19 Cu   -0.00984   -0.05870    0.03573
 20 Cu   -0.04828    0.00685    0.02270
 21 Cu   -0.05614   -0.03950    0.07689
 22 Cu    0.01156   -0.00228    0.08163
 23 Cu    0.00375   -0.00065    0.09331
 24 Cu   -0.00400    0.00058   -0.09833
 25 Cu    0.01394    0.01104   -0.05690
 26 Cu   -0.00327   -0.00408   -0.07672
 27 Cu    0.04833   -0.00651   -0.02634
 28 Cu    0.01084    0.05827   -0.03421
 29 Cu   -0.05719    0.10446   -0.14710
 30 Cu    0.05756   -0.10479    0.15065
 31 Cu    0.01513    0.04764    0.03334
 32 Cu   -0.00044   -0.02752    0.05305
 33 Cu    0.00355    0.00421    0.07196
 34 Cu   -0.01439   -0.01064    0.05093
 35 Cu    0.00473    0.00394    0.08435
 36 Cu    0.01545   -0.00465   -0.07560
 37 Cu   -0.01094    0.00207   -0.08771
 38 Cu    0.05684    0.04007   -0.07873
 39 Cu   -0.03437   -0.04115   -0.08108
 40 Cu   -0.00579    0.04131    0.03146
 41 Cu    0.00512   -0.06217    0.01436
 42 Cu   -0.03379    0.01458    0.04365
 43 Cu    0.02933   -0.02412    0.06271
 44 Cu   -0.00667    0.02868    0.04699
 45 Cu    0.00939   -0.00644    0.09737
 46 Cu   -0.01420    0.00707    0.09501
 47 Cu   -0.00516    0.00027   -0.06148
 48 Cu   -0.09167   -0.03746   -0.06752
 49 Cu   -0.05358    0.01892   -0.03227
 50 Cu    0.00193    0.00070   -0.00683
 51 Cu   -0.06504    0.10342    0.15865
 52 Cu    0.00728    0.00463    0.06086
 53 Cu    0.08027    0.03066   -0.07107
 54 Cl   -0.05431    0.06860   -0.11213
 55 Cl    0.05534   -0.06738    0.12307
 56 Cl   -0.11194    0.16942    0.03321
 57 Cl    0.11343   -0.17040   -0.02343
 58 Cl   -0.02620   -0.01488    0.00345
 59 Cl    0.02709    0.01366    0.00416
 60 Cl   -0.06457    0.07997    0.11889
 61 Cl    0.06332   -0.08041   -0.10824
 62 Cl    0.11893   -0.16034    0.03071
 63 Cl   -0.12021    0.16248   -0.02131
 64 Cl   -0.01964   -0.01561    0.03361
 65 Cl    0.01915    0.01621   -0.02672

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.882233    1.836324   10.012215    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.529390    0.540150   11.835288    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.215797    0.511338   11.838157    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881731    1.833382   13.682426    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569887    0.531652   15.563391    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191258    0.522232   15.570624    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.852896    1.855581   17.451467    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.646271    0.544936   19.418323    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.243060    0.519564   19.151194    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.544846    3.155892   11.831938    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574521    3.137314   15.566908    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.503405    3.129438   19.429877    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.109223    1.876543    9.910318    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.782141    0.519752   11.781611    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.101860    1.836733   13.697424    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.826439    0.522315   15.575341    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.148391    1.816390   17.462418    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.841621    0.496710   19.317188    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.499076    1.793428    9.932563    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.522580    4.424177    9.940335    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.232515    3.136539   11.842840    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.840857    3.149543   11.775716    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.514130    1.834243   13.697354    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.517969    4.445506   13.687481    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.173069    3.149809   15.567171    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813765    3.145934   15.572190    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503999    1.835389   17.383644    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.458522    4.458407   17.410201    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.168417    3.171268   19.310256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.763571    3.146022   19.164999    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.927293    4.449563   10.084699    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.849704    7.097615    9.932981    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.542548    5.778538   11.790485    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187039    5.759726   11.869210    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877233    4.449424   13.682637    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.864416    7.073016   13.679217    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.589160    5.758492   15.557227    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.176790    5.761098   15.557389    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.850581    4.445382   17.477168    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.908875    7.075360   17.471496    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582164    5.718563   19.340071    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.192167    5.801046   19.317999    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.187980    4.465189    9.819539    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.044985    7.050298    9.831769    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.838402    5.739637   11.801852    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116279    4.458030   13.687734    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121212    7.063612   13.691250    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809192    5.761961   15.572564    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.146277    4.439119   17.420958    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.161767    7.055058   17.417678    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808933    5.758901   19.238658    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.448632    7.074912   10.098548    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499666    7.073048   13.684342    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.475002    7.083932   17.414724    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.608552    4.431107   20.849202    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.082378    3.163379    8.400943    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.371357    1.712326   20.982669    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.318862    5.882178    8.268554    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.857708    7.043222   21.235276    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.832927    0.551568    8.015399    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.703184    0.495164    8.400856    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.988779    7.099475   20.849026    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.580635    1.953745   21.006963    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.111966    5.641032    8.243829    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.829841    3.123370    7.978445    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.861982    4.471287   21.271379    ( 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 09:42:47 -4546.970588  -1.00
iter:   2 09:43:37 -4529.329150  -1.60  -1.65
iter:   3 09:44:46 -4529.052421  -2.57  -2.12
iter:   4 09:45:44 -4528.820438  -3.33  -2.22
iter:   5 09:46:37 -4528.546918  -2.70  -2.29
iter:   6 09:47:30 -4528.513276c -3.60  -2.70
iter:   7 09:48:34 -4528.504399c -3.48  -2.81
iter:   8 09:49:42 -4528.511699c -4.18  -2.92
iter:   9 09:50:41 -4528.487794c -3.86  -3.09
iter:  10 09:51:48 -4528.486767c -4.81  -3.23
iter:  11 09:52:47 -4528.488270c -5.17  -3.33
iter:  12 09:53:53 -4528.487503c -4.74  -3.39
iter:  13 09:54:46 -4528.487358c -5.40  -3.48
iter:  14 09:55:44 -4528.486007c -5.66  -3.66
iter:  15 09:56:36 -4528.485609c -5.22  -3.80
iter:  16 09:57:39 -4528.485611c -6.14  -3.96
iter:  17 09:58:49 -4528.485594c -6.15  -4.12c
iter:  18 09:59:49 -4528.485611c -6.77  -4.30c
iter:  19 10:00:46 -4528.485509c -6.93  -4.35c
iter:  20 10:01:38 -4528.485482c -7.15  -4.46c
iter:  21 10:02:30 -4528.485483c -7.52c -4.54c

Converged after 21 iterations.

Dipole moment: (-25.552979, -38.282942, 0.000223) |e|*Ang

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

Kinetic:       +535.437687
Potential:     -559.263763
External:        +0.000000
XC:            -4503.571184
Entropy (-ST):   -0.593653
Local:           -0.791397
--------------------------
Free energy:   -4528.782310
Extrapolated:  -4528.485483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65959    1.86656
  0   338     -0.58758    1.74383
  0   339     -0.51183    1.52287
  0   340     -0.46868    1.34918

  1   337     -0.57415    1.71232
  1   338     -0.38554    0.94888
  1   339     -0.35764    0.81158
  1   340     -0.20257    0.25305


Fermi level: -0.39578

No gap

Forces in eV/Ang:
  0 Cu   -0.00510    0.00391    0.04818
  1 Cu    0.01767    0.05588    0.05458
  2 Cu   -0.07156    0.02096    0.04892
  3 Cu    0.01463   -0.00420    0.03789
  4 Cu    0.01757   -0.00982   -0.09814
  5 Cu   -0.00674    0.01583   -0.07648
  6 Cu    0.04877   -0.02223   -0.00647
  7 Cu   -0.02524    0.01963   -0.06625
  8 Cu   -0.11043    0.09008    0.12229
  9 Cu    0.08885   -0.01310    0.04921
 10 Cu    0.00270    0.00717   -0.09485
 11 Cu    0.03975   -0.00738   -0.03568
 12 Cu   -0.09913   -0.04066   -0.02957
 13 Cu    0.04189    0.07147    0.05905
 14 Cu    0.01461    0.01047    0.01064
 15 Cu   -0.01412   -0.01065   -0.06297
 16 Cu   -0.03991    0.01733   -0.01815
 17 Cu    0.07115    0.06249   -0.01633
 18 Cu    0.10650    0.06392   -0.00139
 19 Cu    0.09014    0.05777    0.02065
 20 Cu   -0.02354   -0.06203    0.03408
 21 Cu   -0.07163   -0.06716    0.06066
 22 Cu   -0.02676   -0.00208    0.05614
 23 Cu   -0.00080    0.00230    0.08544
 24 Cu    0.00014   -0.00250   -0.09103
 25 Cu    0.00637    0.00230   -0.04132
 26 Cu   -0.00558    0.00553   -0.06615
 27 Cu    0.02301    0.06534   -0.03984
 28 Cu   -0.09077   -0.06542   -0.01172
 29 Cu    0.09643   -0.06387    0.10133
 30 Cu   -0.09183    0.05691   -0.08444
 31 Cu   -0.06983   -0.05440    0.02519
 32 Cu    0.04144   -0.01742    0.01319
 33 Cu    0.00588   -0.00487    0.06154
 34 Cu   -0.00625   -0.00253    0.03560
 35 Cu    0.01566    0.01030    0.05838
 36 Cu   -0.01456   -0.00989   -0.01598
 37 Cu    0.02661    0.00168   -0.06230
 38 Cu    0.06931    0.06844   -0.06609
 39 Cu   -0.04079   -0.07195   -0.06513
 40 Cu    0.09888    0.03813    0.03511
 41 Cu   -0.10708   -0.05920    0.00888
 42 Cu   -0.04101    0.01001    0.04588
 43 Cu    0.02546   -0.02387    0.07685
 44 Cu   -0.05058    0.02253    0.00032
 45 Cu   -0.00157   -0.00801    0.08973
 46 Cu   -0.01903    0.01062    0.09289
 47 Cu   -0.01415    0.00400   -0.04344
 48 Cu   -0.08683    0.01505   -0.05291
 49 Cu   -0.01601   -0.05868   -0.06077
 50 Cu    0.00429   -0.00458   -0.04497
 51 Cu    0.10534   -0.08297   -0.10601
 52 Cu    0.00689   -0.01580    0.07046
 53 Cu    0.07103   -0.02260   -0.05195
 54 Cl   -0.04426    0.04134    0.05143
 55 Cl    0.04596   -0.04194   -0.04490
 56 Cl   -0.02748    0.10302   -0.10198
 57 Cl    0.03380   -0.10619    0.09612
 58 Cl   -0.02805   -0.00725    0.05274
 59 Cl    0.03043    0.00628   -0.05465
 60 Cl   -0.05438    0.06212   -0.05094
 61 Cl    0.05167   -0.05916    0.05818
 62 Cl    0.05531   -0.08628   -0.08164
 63 Cl   -0.06139    0.08951    0.07478
 64 Cl   -0.01228   -0.00671   -0.01157
 65 Cl    0.01153    0.00627    0.01333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881712    1.836438   10.027109    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.531093    0.545513   11.854642    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209623    0.511365   11.856214    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883000    1.832932   13.691751    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571586    0.530689   15.547055    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189950    0.523123   15.558289    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.856050    1.854643   17.437830    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.643576    0.544119   19.405393    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.236160    0.525725   19.144112    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.552722    3.156690   11.849449    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574668    3.138012   15.550740    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.507768    3.131588   19.420186    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.103971    1.875939    9.917125    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.785955    0.526340   11.799012    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.101729    1.838069   13.705826    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.826047    0.521177   15.562891    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.146527    1.816972   17.447843    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.845712    0.500856   19.303780    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.504605    1.796874    9.942139    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.527805    4.427533    9.953851    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.230308    3.130804   11.860295    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.834014    3.143363   11.793096    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.513197    1.833853   13.710266    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.518814    4.445554   13.702865    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.172161    3.149781   15.551592    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815322    3.146843   15.563354    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503814    1.835845   17.361916    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.460676    4.464481   17.392398    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.163153    3.167263   19.297479    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.769501    3.142132   19.157002    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.921763    4.452895   10.094189    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.845734    7.094209    9.947131    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.544546    5.777959   11.804833    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187263    5.759355   11.890643    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875686    4.448538   13.691279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.864938    7.074167   13.691568    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.589291    5.757251   15.548652    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.177697    5.761490   15.544226    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.857252    4.451694   17.459471    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.905138    7.068756   17.453737    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.587393    5.718981   19.333768    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186606    5.798020   19.309112    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.183515    4.463307    9.830106    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.047702    7.050759    9.845650    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.835093    5.740632   11.815151    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116216    4.457289   13.703753    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119372    7.064698   13.707421    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807953    5.762436   15.563087    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.138586    4.438531   17.403233    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.160230    7.049473   17.397940    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809392    5.758762   19.224127    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.455091    7.069390   10.107058    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500974    7.072201   13.696470    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.481113    7.083771   17.396523    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.605924    4.433412   20.839882    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.085156    3.161036    8.410892    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.362700    1.725392   20.962397    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.328023    5.868828    8.288387    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.857526    7.039193   21.234782    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.833294    0.555525    8.015749    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.699102    0.499311    8.410445    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.992641    7.095626   20.840094    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.592296    1.942368   20.988627    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.099803    5.652773    8.261626    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.830318    3.119345    7.983353    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.861458    4.475310   21.266579    ( 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 10:03:53 -4532.202620  -1.91
iter:   2 10:04:44 -4528.662706  -2.45  -2.02
iter:   3 10:05:38 -4528.570188  -3.24  -2.53
iter:   4 10:06:29 -4528.581617c -3.67  -2.71
iter:   5 10:07:20 -4528.541881c -4.04  -2.88
iter:   6 10:08:36 -4528.528802c -4.81  -3.19
iter:   7 10:09:34 -4528.526529c -4.54  -3.35
iter:   8 10:10:27 -4528.527579c -5.18  -3.45
iter:   9 10:11:22 -4528.526644c -5.90  -3.60
iter:  10 10:12:14 -4528.527151c -4.74  -3.66
iter:  11 10:13:12 -4528.526384c -6.32  -3.89
iter:  12 10:14:04 -4528.525959c -6.11  -4.00
iter:  13 10:15:06 -4528.525772c -6.10  -4.08c
iter:  14 10:16:00 -4528.525827c -6.49  -4.27c
iter:  15 10:17:00 -4528.525783c -7.05  -4.44c
iter:  16 10:17:53 -4528.525806c -7.66c -4.58c

Converged after 16 iterations.

Dipole moment: (-25.895032, -38.157161, 0.001317) |e|*Ang

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

Kinetic:       +537.296755
Potential:     -560.703827
External:        +0.000000
XC:            -4504.042604
Entropy (-ST):   -0.593093
Local:           -0.779583
--------------------------
Free energy:   -4528.822353
Extrapolated:  -4528.525806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65972    1.86289
  0   338     -0.58550    1.73220
  0   339     -0.51539    1.52480
  0   340     -0.46701    1.32837

  1   337     -0.57498    1.70684
  1   338     -0.38537    0.93291
  1   339     -0.35624    0.79034
  1   340     -0.19862    0.23802


Fermi level: -0.39881

No gap

Forces in eV/Ang:
  0 Cu   -0.00336   -0.00203    0.02645
  1 Cu    0.01914    0.01153   -0.01748
  2 Cu   -0.02753    0.01413    0.00083
  3 Cu    0.00903   -0.00507    0.00102
  4 Cu    0.00520   -0.00039   -0.01037
  5 Cu   -0.00264    0.01659   -0.02201
  6 Cu    0.01667   -0.00576   -0.01437
  7 Cu   -0.03579   -0.02632   -0.05279
  8 Cu   -0.03555    0.02297    0.08933
  9 Cu    0.02544   -0.01072    0.00345
 10 Cu    0.00864   -0.00299   -0.00215
 11 Cu    0.02916    0.00981   -0.05630
 12 Cu   -0.06909   -0.03947   -0.00703
 13 Cu    0.01159    0.02941    0.03094
 14 Cu    0.01302    0.01239   -0.02622
 15 Cu   -0.00645   -0.00519   -0.00120
 16 Cu   -0.01184    0.00490   -0.01588
 17 Cu    0.01362    0.00284   -0.05695
 18 Cu    0.07482    0.02883   -0.01930
 19 Cu    0.02252    0.00215    0.06195
 20 Cu   -0.01467   -0.01785   -0.01849
 21 Cu   -0.02390   -0.02450    0.03549
 22 Cu   -0.02167   -0.00271    0.00742
 23 Cu   -0.00413   -0.00348    0.01159
 24 Cu    0.00407    0.00358   -0.01662
 25 Cu   -0.00123   -0.00903   -0.00176
 26 Cu   -0.00700    0.00474    0.00888
 27 Cu    0.01528    0.01735    0.01912
 28 Cu   -0.02077   -0.00152   -0.05898
 29 Cu    0.03844   -0.02099    0.08110
 30 Cu   -0.03944    0.02252   -0.07976
 31 Cu   -0.01535   -0.00332    0.05881
 32 Cu    0.01254   -0.00412    0.01570
 33 Cu    0.00689   -0.00425   -0.00588
 34 Cu    0.00152    0.00899   -0.00299
 35 Cu    0.00699    0.00506   -0.00361
 36 Cu   -0.01250   -0.01256    0.02085
 37 Cu    0.02153    0.00265   -0.01261
 38 Cu    0.02356    0.02496   -0.03565
 39 Cu   -0.01115   -0.02933   -0.03133
 40 Cu    0.06820    0.04113    0.00776
 41 Cu   -0.07465   -0.03036    0.02008
 42 Cu   -0.02951   -0.01026    0.05780
 43 Cu    0.03593    0.02695    0.05355
 44 Cu   -0.01738    0.00534    0.01311
 45 Cu   -0.00824    0.00312   -0.00246
 46 Cu   -0.00525    0.00015    0.00575
 47 Cu   -0.00880    0.00493   -0.00673
 48 Cu   -0.02574    0.01053   -0.00303
 49 Cu   -0.01989   -0.01049    0.01808
 50 Cu    0.00319    0.00186   -0.02586
 51 Cu    0.03645   -0.02399   -0.08785
 52 Cu    0.00261   -0.01691    0.01715
 53 Cu    0.02827   -0.01369   -0.00023
 54 Cl   -0.00642    0.00210    0.00651
 55 Cl    0.00656   -0.00134   -0.00439
 56 Cl   -0.00921    0.03161   -0.04230
 57 Cl    0.01002   -0.03129    0.04490
 58 Cl    0.00710    0.01024   -0.00776
 59 Cl   -0.00712   -0.01044    0.01147
 60 Cl   -0.00623    0.00997   -0.00635
 61 Cl    0.00576   -0.00958    0.00866
 62 Cl    0.02757   -0.02158   -0.04825
 63 Cl   -0.02788    0.02119    0.05135
 64 Cl    0.00810    0.01012   -0.00598
 65 Cl   -0.00771   -0.01012    0.00985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881145    1.836141   10.036499    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.534316    0.547923   11.858412    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.204566    0.512756   11.862411    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884484    1.832128   13.694834    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572647    0.530454   15.541059    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189167    0.525467   15.551894    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.858576    1.853812   17.430664    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.637948    0.540073   19.393677    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.231274    0.528517   19.149175    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.557832    3.155967   11.855771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575859    3.137714   15.545901    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.512864    3.133739   19.408853    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.094142    1.870700    9.919681    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.788333    0.531717   11.808931    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.103096    1.840140   13.705340    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.825293    0.520202   15.559037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.145040    1.817632   17.440359    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.847507    0.500856   19.289943    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515182    1.801444    9.943703    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.530895    4.427180    9.968360    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.227665    3.127429   11.863594    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.829252    3.138756   11.803586    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510425    1.833356   13.715382    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.518627    4.445023   13.708925    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.172330    3.150340   15.544876    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815716    3.145922   15.560485    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502863    1.836559   17.355961    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.463396    4.467852   17.389179    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.160312    3.167619   19.283480    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.774800    3.139983   19.161050    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.916381    4.455196   10.090557    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.843709    7.094254    9.961323    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.546152    5.777412   11.812320    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188207    5.758733   11.897013    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875335    4.449468   13.693534    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.865785    7.075141   13.694815    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587995    5.755184   15.548437    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180441    5.761991   15.538419    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.861950    4.456393   17.448962    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.902827    7.063397   17.443761    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.597091    5.724438   19.331401    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.176055    5.793295   19.307770    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.178358    4.461142    9.841782    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.053355    7.054847    9.857626    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.832445    5.741421   11.822146    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115090    4.457608   13.708003    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118281    7.064933   13.712823    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806500    5.763236   15.559267    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133465    4.439271   17.396969    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.156933    7.047185   17.394241    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809926    5.759039   19.214896    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.460044    7.066549   10.102415    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501748    7.069831   13.702238    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.486260    7.082425   17.390424    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.604619    4.433932   20.834234    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.086507    3.160624    8.416935    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.357571    1.733868   20.950314    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.333326    5.860350    8.300791    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.859106    7.039143   21.231504    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.831734    0.555540    8.019532    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.697360    0.501265    8.416199    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.994283    7.093786   20.834761    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.600589    1.935641   20.976029    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.091400    5.659532    8.274597    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.832007    3.119249    7.985967    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.859821    4.475415   21.264508    ( 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 10:19:23 -4529.023904  -2.66
iter:   2 10:20:28 -4528.572258  -3.27  -2.46
iter:   3 10:21:21 -4528.572881  -4.10  -2.92
iter:   4 10:22:13 -4528.547769c -4.74  -2.95
iter:   5 10:23:12 -4528.543268c -4.31  -3.11
iter:   6 10:24:04 -4528.541376c -5.49  -3.58
iter:   7 10:25:11 -4528.541476c -5.30  -3.66
iter:   8 10:26:04 -4528.541399c -6.18  -3.81
iter:   9 10:26:58 -4528.541325c -5.59  -3.94
iter:  10 10:28:07 -4528.541382c -6.53  -4.14c
iter:  11 10:29:03 -4528.541315c -7.06  -4.14c
iter:  12 10:29:54 -4528.541221c -6.66  -4.27c
iter:  13 10:30:54 -4528.541204c -7.18  -4.38c
iter:  14 10:31:47 -4528.541209c -7.86c -4.55c

Converged after 14 iterations.

Dipole moment: (-26.090099, -38.121254, 0.001254) |e|*Ang

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

Kinetic:       +538.124072
Potential:     -561.285113
External:        +0.000000
XC:            -4504.322309
Entropy (-ST):   -0.593121
Local:           -0.761298
--------------------------
Free energy:   -4528.837769
Extrapolated:  -4528.541209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65887    1.86186
  0   338     -0.58303    1.72652
  0   339     -0.51633    1.52834
  0   340     -0.46502    1.31965

  1   337     -0.57417    1.70493
  1   338     -0.38310    0.92185
  1   339     -0.35523    0.78571
  1   340     -0.19719    0.23511


Fermi level: -0.39877

No gap

Forces in eV/Ang:
  0 Cu    0.00161    0.00001   -0.00420
  1 Cu    0.01742   -0.01874   -0.02254
  2 Cu    0.00607   -0.00329   -0.01823
  3 Cu   -0.00266   -0.00063   -0.00688
  4 Cu   -0.00449    0.00164    0.01872
  5 Cu    0.00303    0.00746    0.00888
  6 Cu    0.00031   -0.00893   -0.02011
  7 Cu   -0.02738   -0.03188   -0.05124
  8 Cu   -0.00269   -0.00571    0.04089
  9 Cu   -0.01147    0.00216   -0.01563
 10 Cu    0.00375   -0.00262    0.01953
 11 Cu    0.02530    0.02747   -0.04911
 12 Cu   -0.01652   -0.01421   -0.00873
 13 Cu   -0.01253   -0.00063    0.02992
 14 Cu    0.00773    0.00447   -0.01259
 15 Cu   -0.00233   -0.00425    0.01032
 16 Cu    0.00216    0.00380   -0.02095
 17 Cu   -0.01991   -0.00856   -0.05182
 18 Cu    0.01468    0.01631   -0.01373
 19 Cu   -0.01783   -0.01284    0.05686
 20 Cu   -0.00949    0.01090   -0.02085
 21 Cu    0.00561    0.00349    0.03037
 22 Cu   -0.00593   -0.00095   -0.00987
 23 Cu   -0.00704   -0.01070   -0.01911
 24 Cu    0.00776    0.01039    0.01546
 25 Cu   -0.00243   -0.00972    0.00340
 26 Cu   -0.00615    0.00242    0.02929
 27 Cu    0.00938   -0.01141    0.01907
 28 Cu    0.01781    0.01330   -0.05366
 29 Cu    0.00261    0.00636    0.03414
 30 Cu   -0.00251   -0.00552   -0.03334
 31 Cu    0.01969    0.00854    0.05495
 32 Cu   -0.00271   -0.00328    0.02028
 33 Cu    0.00598   -0.00217   -0.03026
 34 Cu    0.00202    0.00935   -0.00768
 35 Cu    0.00198    0.00461   -0.01437
 36 Cu   -0.00815   -0.00425    0.00830
 37 Cu    0.00682    0.00077    0.00603
 38 Cu   -0.00530   -0.00383   -0.03060
 39 Cu    0.01256    0.00105   -0.03062
 40 Cu    0.01628    0.01393    0.01064
 41 Cu   -0.01488   -0.01603    0.01523
 42 Cu   -0.02491   -0.02656    0.05077
 43 Cu    0.02706    0.03133    0.05312
 44 Cu    0.00047    0.00888    0.01896
 45 Cu   -0.00349    0.00270   -0.02413
 46 Cu    0.00477   -0.00187   -0.02303
 47 Cu    0.00273    0.00041    0.00230
 48 Cu    0.01101   -0.00215    0.01384
 49 Cu   -0.01771    0.01951    0.02079
 50 Cu   -0.00150    0.00027    0.00613
 51 Cu    0.00272    0.00502   -0.04071
 52 Cu   -0.00255   -0.00718   -0.01325
 53 Cu   -0.00553    0.00349    0.01627
 54 Cl   -0.00546   -0.00910   -0.02024
 55 Cl    0.00609    0.01055    0.02532
 56 Cl   -0.01563    0.02739    0.00715
 57 Cl    0.01580   -0.02656   -0.00193
 58 Cl    0.02723    0.02409   -0.01427
 59 Cl   -0.02683   -0.02381    0.01680
 60 Cl   -0.00480   -0.01122    0.01767
 61 Cl    0.00431    0.00990   -0.01311
 62 Cl    0.02210   -0.03355   -0.00215
 63 Cl   -0.02250    0.03278    0.00693
 64 Cl    0.02501    0.02046    0.02512
 65 Cl   -0.02529   -0.01991   -0.02301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880972    1.836014   10.053102    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.539160    0.548046   11.865847    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.202119    0.512717   11.871202    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885242    1.831383   13.698589    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572801    0.530435   15.535533    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188710    0.528355   15.545733    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.860354    1.852077   17.416371    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.629526    0.532840   19.370339    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.225937    0.531125   19.148196    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559746    3.156443   11.864772    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577359    3.137132   15.541329    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.521101    3.139218   19.386946    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.083924    1.865277    9.927802    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.788302    0.536506   11.827115    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.104821    1.842626   13.706072    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.824687    0.518445   15.554672    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144844    1.818344   17.425719    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.845703    0.499674   19.262187    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.525482    1.807363    9.951113    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.530184    4.424962    9.997463    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.224336    3.125398   11.870642    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.825913    3.135090   11.822162    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507874    1.832764   13.721350    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.517822    4.442701   13.714225    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.173232    3.152647   15.538617    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816255    3.144039   15.556538    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501308    1.837594   17.347550    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.466739    4.469888   17.381856    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.161161    3.169767   19.255440    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.780344    3.138524   19.158377    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.910905    4.456779   10.094007    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.845370    7.095656    9.990025    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.546356    5.776875   11.826872    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189740    5.757835   11.905511    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874751    4.451317   13.696445    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.866414    7.076986   13.698208    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586239    5.752783   15.546612    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183120    5.762575   15.531427    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.865269    4.460099   17.430331    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.902920    7.058703   17.425413    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.607186    5.729917   19.323846    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.165730    5.787435   19.300940    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.170136    4.455889    9.864389    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.061742    7.061935    9.881684    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.830693    5.743153   11.836139    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113690    4.458224   13.711506    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118120    7.064966   13.717323    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805775    5.763967   15.554366    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131514    4.438875   17.387709    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.152031    7.047231   17.386517    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810084    5.759213   19.198843    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.465321    7.063957   10.104049    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502277    7.067008   13.707343    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.488832    7.082509   17.381388    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.603317    4.431517   20.816177    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.087971    3.163364    8.436282    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.347711    1.747334   20.929268    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.343420    5.846962    8.322849    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.866686    7.040529   21.221694    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.824264    0.554172    8.030048    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.695217    0.499599    8.434168    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.996247    7.095378   20.818004    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.614422    1.922485   20.953638    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.077331    5.672685    8.297932    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.838907    3.119902    7.998215    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.852902    4.474886   21.252956    ( 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 10:33:14 -4529.616275  -2.27
iter:   2 10:34:07 -4528.608067  -2.91  -2.29
iter:   3 10:34:59 -4528.601668  -3.76  -2.74
iter:   4 10:36:03 -4528.563667c -4.52  -2.80
iter:   5 10:37:06 -4528.553498c -4.01  -2.92
iter:   6 10:38:03 -4528.549679c -5.14  -3.40
iter:   7 10:39:11 -4528.549853c -5.12  -3.42
iter:   8 10:40:15 -4528.549870c -5.63  -3.60
iter:   9 10:41:23 -4528.549585c -5.38  -3.78
iter:  10 10:42:15 -4528.549748c -5.97  -3.93
iter:  11 10:43:12 -4528.549542c -6.70  -3.97
iter:  12 10:44:07 -4528.549444c -6.52  -4.10c
iter:  13 10:45:00 -4528.549420c -6.73  -4.18c
iter:  14 10:46:02 -4528.549419c -7.15  -4.28c
iter:  15 10:46:55 -4528.549441c -7.25  -4.40c
iter:  16 10:47:52 -4528.549453c -7.41c -4.50c

Converged after 16 iterations.

Dipole moment: (-26.355363, -38.152063, -0.000407) |e|*Ang

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

Kinetic:       +542.042884
Potential:     -564.365487
External:        +0.000000
XC:            -4505.192306
Entropy (-ST):   -0.592778
Local:           -0.738155
--------------------------
Free energy:   -4528.845842
Extrapolated:  -4528.549453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65709    1.86166
  0   338     -0.57466    1.71020
  0   339     -0.51910    1.54398
  0   340     -0.46189    1.31287

  1   337     -0.57218    1.70401
  1   338     -0.37697    0.89948
  1   339     -0.35126    0.77452
  1   340     -0.19324    0.23033


Fermi level: -0.39714

No gap

Forces in eV/Ang:
  0 Cu    0.00074   -0.00110   -0.03051
  1 Cu    0.00749   -0.02411   -0.01234
  2 Cu    0.02340   -0.00282   -0.02327
  3 Cu   -0.00909    0.00487   -0.01797
  4 Cu   -0.00404    0.00116    0.02845
  5 Cu    0.00431   -0.00620    0.02691
  6 Cu   -0.00712   -0.00708   -0.00972
  7 Cu   -0.01916   -0.01637   -0.03607
  8 Cu    0.00532   -0.01455    0.00329
  9 Cu   -0.02998   -0.00042   -0.02241
 10 Cu   -0.00488    0.00059    0.02414
 11 Cu    0.01795    0.01243   -0.04229
 12 Cu    0.02836    0.00044    0.01218
 13 Cu   -0.01354   -0.01501    0.00626
 14 Cu    0.00640   -0.00914    0.00713
 15 Cu   -0.00465    0.00282    0.01997
 16 Cu    0.00225    0.00502   -0.00908
 17 Cu   -0.03165   -0.00231   -0.03336
 18 Cu   -0.03074   -0.00445   -0.00013
 19 Cu   -0.03180    0.00099    0.02751
 20 Cu   -0.00885    0.01999   -0.00547
 21 Cu    0.02223    0.01643    0.00371
 22 Cu    0.00224    0.00103   -0.01691
 23 Cu   -0.00815   -0.00475   -0.03753
 24 Cu    0.00875    0.00445    0.03833
 25 Cu   -0.00070   -0.00307    0.00979
 26 Cu    0.00090    0.00007    0.03260
 27 Cu    0.00889   -0.02061    0.00672
 28 Cu    0.03131    0.00108   -0.02883
 29 Cu   -0.00426    0.01055   -0.00253
 30 Cu    0.00392   -0.00871    0.00049
 31 Cu    0.03186    0.00043    0.03367
 32 Cu   -0.00312   -0.00517    0.01061
 33 Cu   -0.00080   -0.00013   -0.03167
 34 Cu    0.00101    0.00264   -0.00884
 35 Cu    0.00379   -0.00221   -0.01889
 36 Cu   -0.00598    0.00890   -0.00565
 37 Cu   -0.00229   -0.00096    0.01848
 38 Cu   -0.02169   -0.01700   -0.00146
 39 Cu    0.01316    0.01560   -0.00470
 40 Cu   -0.02834    0.00102   -0.01263
 41 Cu    0.03080    0.00321   -0.00012
 42 Cu   -0.01740   -0.01369    0.04225
 43 Cu    0.01905    0.01825    0.03618
 44 Cu    0.00820    0.00748    0.01126
 45 Cu    0.00432   -0.00044   -0.02306
 46 Cu    0.00484   -0.00128   -0.02772
 47 Cu    0.00913   -0.00476    0.01858
 48 Cu    0.02940    0.00040    0.02298
 49 Cu   -0.00739    0.02449    0.01325
 50 Cu   -0.00067    0.00143    0.03205
 51 Cu   -0.00514    0.01328   -0.00544
 52 Cu   -0.00386    0.00667   -0.02616
 53 Cu   -0.02324    0.00304    0.02405
 54 Cl    0.01922   -0.01885    0.02093
 55 Cl   -0.01928    0.01955   -0.02535
 56 Cl    0.01876   -0.00055    0.01065
 57 Cl   -0.02010    0.00131   -0.01193
 58 Cl    0.04059   -0.01016    0.00150
 59 Cl   -0.04125    0.01073   -0.00223
 60 Cl    0.02197   -0.01916   -0.02383
 61 Cl   -0.02142    0.01813    0.01931
 62 Cl   -0.01692    0.00344   -0.00122
 63 Cl    0.01812   -0.00385    0.00055
 64 Cl    0.03240   -0.00757   -0.00798
 65 Cl   -0.03205    0.00778    0.00669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880959    1.835905   10.049929    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.541017    0.545861   11.863510    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.203214    0.512922   11.868272    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884594    1.831728   13.696762    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572589    0.530487   15.537947    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189136    0.528432   15.547658    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.860613    1.850678   17.415059    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.625787    0.529939   19.364198    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.224503    0.530877   19.153950    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.557992    3.156028   11.862086    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577141    3.137144   15.543514    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.524663    3.141434   19.380496    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.083853    1.863648    9.927438    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787300    0.536322   11.829291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.106151    1.842135   13.705778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.823803    0.518416   15.556517    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144308    1.819319   17.424270    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.843134    0.500023   19.257062    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.525477    1.808694    9.949429    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.528088    4.425467   10.002272    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.222576    3.126744   11.868798    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.827062    3.135627   11.824203    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507161    1.832780   13.719796    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516667    4.441921   13.710745    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.174458    3.153386   15.541905    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816125    3.143302   15.557335    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501026    1.837809   17.351857    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.468507    4.468488   17.383721    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.163235    3.169413   19.250733    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.781774    3.138693   19.162934    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.909472    4.456770   10.089472    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.847934    7.095191    9.995395    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.546820    5.775912   11.828389    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190028    5.757634   11.901273    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874909    4.451994   13.695457    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.867230    7.077076   13.696203    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584953    5.753255   15.546764    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183846    5.762553   15.532854    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.864150    4.459515   17.428438    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.903906    7.058952   17.423290    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.607231    5.731692   19.324286    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.165734    5.786005   19.302731    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.166619    4.453585    9.871019    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.065466    7.064979    9.888011    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.830530    5.744583   11.837473    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113879    4.458220   13.709147    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118404    7.064897   13.714706    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806440    5.763620   15.555942    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133213    4.439303   17.390365    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.150180    7.049461   17.388837    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810094    5.759349   19.202267    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.466737    7.064113   10.098286    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501912    7.066977   13.705198    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487779    7.082320   17.384317    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.604390    4.430075   20.819855    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.086931    3.164920    8.432397    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.349078    1.749623   20.929984    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.342009    5.844742    8.322124    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.871182    7.040510   21.222431    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.819740    0.554241    8.029361    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.696538    0.498482    8.430120    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.994928    7.096397   20.821836    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.614043    1.920737   20.952965    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.077746    5.674395    8.298647    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.842761    3.120075    7.997289    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.849074    4.474739   21.253910    ( 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 10:49:15 -4528.579264  -3.56
iter:   2 10:50:07 -4528.583369  -4.19  -3.05
iter:   3 10:51:00 -4528.557588c -4.83  -3.05
iter:   4 10:51:54 -4528.554841c -5.28  -3.36
iter:   5 10:52:59 -4528.553414c -4.79  -3.50
iter:   6 10:53:51 -4528.553942c -5.33  -3.83
iter:   7 10:54:52 -4528.553523c -6.69  -4.10c
iter:   8 10:55:45 -4528.553427c -7.04  -4.18c
iter:   9 10:56:38 -4528.553277c -6.32  -4.31c
iter:  10 10:57:33 -4528.553233c -6.89  -4.50c
iter:  11 10:58:26 -4528.553212c -7.76c -4.57c

Converged after 11 iterations.

Dipole moment: (-26.265894, -38.173671, 0.000774) |e|*Ang

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

Kinetic:       +541.189273
Potential:     -563.679191
External:        +0.000000
XC:            -4505.022479
Entropy (-ST):   -0.593735
Local:           -0.743949
--------------------------
Free energy:   -4528.850080
Extrapolated:  -4528.553212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66287    1.86237
  0   338     -0.58011    1.71076
  0   339     -0.52426    1.54375
  0   340     -0.46875    1.32024

  1   337     -0.57735    1.70386
  1   338     -0.38218    0.89940
  1   339     -0.35745    0.77913
  1   340     -0.19949    0.23243


Fermi level: -0.40236

No gap

Forces in eV/Ang:
  0 Cu    0.00066    0.00075   -0.03281
  1 Cu    0.00729   -0.01016   -0.01204
  2 Cu    0.00965    0.00364   -0.02187
  3 Cu   -0.00408    0.00496   -0.00800
  4 Cu    0.00090   -0.00182    0.00678
  5 Cu    0.00080   -0.00858    0.01119
  6 Cu   -0.00382   -0.00873    0.00684
  7 Cu   -0.01694   -0.00128   -0.00440
  8 Cu   -0.00092   -0.01614   -0.01093
  9 Cu   -0.01267   -0.00547   -0.02050
 10 Cu   -0.00415    0.00370    0.00267
 11 Cu    0.01766    0.00279   -0.00681
 12 Cu    0.02771    0.00002   -0.00013
 13 Cu   -0.00079   -0.00628   -0.01385
 14 Cu    0.00233   -0.01126    0.01419
 15 Cu   -0.00519    0.00377    0.00358
 16 Cu   -0.00162    0.00769    0.00601
 17 Cu   -0.02247    0.00076   -0.00468
 18 Cu   -0.02949    0.00165   -0.00136
 19 Cu   -0.02389    0.00225   -0.00135
 20 Cu   -0.01192    0.00916   -0.00971
 21 Cu    0.00996    0.00578   -0.01634
 22 Cu    0.00166    0.00225   -0.00416
 23 Cu   -0.00488    0.00240   -0.01498
 24 Cu    0.00481   -0.00232    0.01505
 25 Cu   -0.00037    0.00411    0.00016
 26 Cu    0.00289   -0.00147    0.01888
 27 Cu    0.01210   -0.00914    0.00923
 28 Cu    0.02340   -0.00164   -0.00081
 29 Cu   -0.00041    0.01584   -0.01537
 30 Cu    0.00078   -0.01559    0.01370
 31 Cu    0.02294   -0.00124    0.00348
 32 Cu    0.00147   -0.00780   -0.00629
 33 Cu   -0.00267    0.00127   -0.02015
 34 Cu    0.00049   -0.00406    0.00007
 35 Cu    0.00519   -0.00376   -0.00320
 36 Cu   -0.00216    0.01123   -0.01355
 37 Cu   -0.00158   -0.00226    0.00439
 38 Cu   -0.00977   -0.00581    0.01582
 39 Cu    0.00062    0.00649    0.01345
 40 Cu   -0.02725   -0.00051   -0.00102
 41 Cu    0.02919   -0.00085    0.00039
 42 Cu   -0.01759   -0.00262    0.00662
 43 Cu    0.01714    0.00171    0.00393
 44 Cu    0.00406    0.00878   -0.00718
 45 Cu    0.00430   -0.00375   -0.00237
 46 Cu   -0.00071    0.00196   -0.00653
 47 Cu    0.00405   -0.00480    0.00835
 48 Cu    0.01234    0.00563    0.01936
 49 Cu   -0.00731    0.01020    0.01159
 50 Cu   -0.00061   -0.00042    0.03207
 51 Cu    0.00064    0.01609    0.00912
 52 Cu   -0.00067    0.00873   -0.01135
 53 Cu   -0.00951   -0.00373    0.02059
 54 Cl    0.00977   -0.01726    0.00889
 55 Cl   -0.00966    0.01735   -0.00679
 56 Cl   -0.00243    0.01273   -0.01313
 57 Cl    0.00312   -0.01270    0.01497
 58 Cl    0.03238   -0.00303   -0.02015
 59 Cl   -0.03237    0.00301    0.02145
 60 Cl    0.00519   -0.01510   -0.00668
 61 Cl   -0.00534    0.01484    0.00880
 62 Cl    0.00258   -0.01577   -0.02166
 63 Cl   -0.00300    0.01644    0.02378
 64 Cl    0.02767   -0.00638    0.03255
 65 Cl   -0.02781    0.00699   -0.03185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.881012    1.836000   10.045495    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.543886    0.542959   11.859634    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.205536    0.514050   11.862298    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883549    1.832759   13.693594    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572628    0.530220   15.540990    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189561    0.527410   15.550916    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.860529    1.847944   17.415229    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.619491    0.528110   19.355620    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.221661    0.528869   19.155492    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554638    3.154500   11.856555    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576433    3.137701   15.545848    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.530980    3.142804   19.371498    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.086352    1.861209    9.929108    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.786585    0.535883   11.829089    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107903    1.840054   13.707148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.822088    0.518849   15.558977    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143398    1.821484   17.424210    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.837719    0.500333   19.248553    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.522711    1.811099    9.949927    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.522969    4.426238   10.009644    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.218979    3.128673   11.865652    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.829167    3.136403   11.823519    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506425    1.833133   13.717753    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.514858    4.441560   13.705325    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.176313    3.153728   15.547105    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816041    3.143227   15.558274    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501177    1.837880   17.358405    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.472146    4.466534   17.386801    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.168269    3.168837   19.243200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.784441    3.140848   19.162504    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.906882    4.454776   10.089785    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.853409    7.094747   10.004010    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.547660    5.773751   11.828446    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189917    5.757557   11.894615    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875043    4.452029   13.694331    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.868898    7.076702   13.693613    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583274    5.755321   15.545310    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184601    5.762197   15.534756    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862084    4.458710   17.429151    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.904592    7.059486   17.423452    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.604775    5.734192   19.322534    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.168449    5.783652   19.302233    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.160345    4.452176    9.880228    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.071784    7.066993    9.896758    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.830718    5.747355   11.837235    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114595    4.457664   13.706656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118453    7.065180   13.711471    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807499    5.762617   15.558877    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136475    4.440883   17.395692    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.147313    7.052411   17.392611    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810039    5.759329   19.206830    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.469498    7.066069   10.096573    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501559    7.068068   13.701662    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.485516    7.081195   17.390095    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.606911    4.425534   20.821455    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.084465    3.169582    8.430995    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.349075    1.754669   20.923493    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.342129    5.839744    8.328878    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.881094    7.039562   21.217621    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.809812    0.555228    8.034441    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.698306    0.494714    8.428641    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.993118    7.100068   20.823514    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.615331    1.915824   20.943984    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.076389    5.679408    8.307982    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.851310    3.118718    8.004145    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.840530    4.476221   21.247227    ( 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 10:59:54 -4528.703941  -3.01
iter:   2 11:01:08 -4528.579282  -3.67  -2.67
iter:   3 11:02:05 -4528.576026c -4.42  -3.10
iter:   4 11:03:06 -4528.562000c -4.98  -3.13
iter:   5 11:04:12 -4528.557698c -4.36  -3.30
iter:   6 11:05:14 -4528.557840c -5.54  -3.67
iter:   7 11:06:18 -4528.557849c -5.65  -3.82
iter:   8 11:07:15 -4528.557532c -6.38  -3.93
iter:   9 11:08:06 -4528.557234c -6.04  -4.08c
iter:  10 11:09:03 -4528.557125c -6.62  -4.34c
iter:  11 11:09:57 -4528.557134c -7.47c -4.40c

Converged after 11 iterations.

Dipole moment: (-26.125363, -38.216134, -0.000032) |e|*Ang

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

Kinetic:       +542.098158
Potential:     -564.408645
External:        +0.000000
XC:            -4505.229861
Entropy (-ST):   -0.593429
Local:           -0.720072
--------------------------
Free energy:   -4528.853849
Extrapolated:  -4528.557134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66055    1.86150
  0   338     -0.57684    1.70670
  0   339     -0.52475    1.55120
  0   340     -0.46888    1.32815

  1   337     -0.57656    1.70600
  1   338     -0.38163    0.90480
  1   339     -0.35777    0.78847
  1   340     -0.19858    0.23394


Fermi level: -0.40073

No gap

Forces in eV/Ang:
  0 Cu   -0.00043    0.00079   -0.03343
  1 Cu    0.00086    0.01287    0.01170
  2 Cu   -0.00304    0.01158    0.01029
  3 Cu    0.00472    0.00076    0.01094
  4 Cu    0.00383   -0.00538   -0.00849
  5 Cu   -0.00512   -0.00439   -0.00651
  6 Cu   -0.00291   -0.00065   -0.00123
  7 Cu   -0.01219    0.00777    0.01601
  8 Cu   -0.00904   -0.01183   -0.00618
  9 Cu    0.00444   -0.01096    0.01312
 10 Cu    0.00322    0.00555   -0.00870
 11 Cu    0.01246   -0.00673    0.01127
 12 Cu    0.00849   -0.00893    0.00434
 13 Cu    0.01444    0.00601   -0.00530
 14 Cu   -0.00514   -0.00609    0.00610
 15 Cu   -0.00097    0.00310   -0.00882
 16 Cu    0.00095    0.00334   -0.00517
 17 Cu   -0.01485    0.00220    0.01810
 18 Cu   -0.00862    0.00996    0.00451
 19 Cu   -0.01562    0.00132   -0.02103
 20 Cu   -0.00300   -0.00859    0.00813
 21 Cu   -0.01185   -0.00742   -0.00577
 22 Cu   -0.00002    0.00409    0.00543
 23 Cu    0.00340    0.00775    0.01247
 24 Cu   -0.00348   -0.00744   -0.01064
 25 Cu   -0.00073    0.00793   -0.00543
 26 Cu    0.00150   -0.00212   -0.02122
 27 Cu    0.00299    0.00909   -0.00878
 28 Cu    0.01573   -0.00189    0.01978
 29 Cu    0.00648    0.01435   -0.00726
 30 Cu   -0.00638   -0.01520    0.00721
 31 Cu    0.01505   -0.00142   -0.01950
 32 Cu   -0.00048   -0.00344    0.00507
 33 Cu   -0.00138    0.00203    0.02067
 34 Cu    0.00063   -0.00766    0.00739
 35 Cu    0.00121   -0.00335    0.01079
 36 Cu    0.00519    0.00613   -0.00421
 37 Cu    0.00017   -0.00401   -0.00385
 38 Cu    0.01159    0.00771    0.00479
 39 Cu   -0.01399   -0.00604    0.00495
 40 Cu   -0.00848    0.00815   -0.00499
 41 Cu    0.00874   -0.00872   -0.00486
 42 Cu   -0.01260    0.00716   -0.01140
 43 Cu    0.01234   -0.00802   -0.01661
 44 Cu    0.00252    0.00065    0.00099
 45 Cu   -0.00300   -0.00555    0.01092
 46 Cu   -0.00382    0.00544    0.01058
 47 Cu   -0.00485   -0.00053   -0.00898
 48 Cu   -0.00412    0.01111   -0.01299
 49 Cu   -0.00103   -0.01307   -0.01179
 50 Cu    0.00038   -0.00064    0.03169
 51 Cu    0.00926    0.01258    0.00594
 52 Cu    0.00503    0.00423    0.00853
 53 Cu    0.00276   -0.01165   -0.01068
 54 Cl    0.00860   -0.02356    0.01214
 55 Cl   -0.00919    0.02306   -0.01479
 56 Cl   -0.01389    0.02236   -0.00830
 57 Cl    0.01518   -0.02177    0.00548
 58 Cl    0.01641    0.00165   -0.00461
 59 Cl   -0.01634   -0.00141    0.00316
 60 Cl    0.00394   -0.02061   -0.01572
 61 Cl   -0.00382    0.02136    0.01342
 62 Cl    0.01536   -0.02273   -0.01272
 63 Cl   -0.01632    0.02318    0.01018
 64 Cl    0.01223    0.00203    0.00745
 65 Cl   -0.01206   -0.00156   -0.00855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880960    1.836025   10.041461    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.545318    0.543010   11.861272    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206428    0.515565   11.862878    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883590    1.833213   13.694118    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572990    0.529562   15.540788    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189132    0.526618   15.550999    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.859998    1.846915   17.412691    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.615069    0.527165   19.351677    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.219662    0.526845   19.154422    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553356    3.152888   11.857585    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576577    3.138464   15.545381    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.535349    3.143338   19.366659    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.088371    1.859311    9.931983    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787645    0.536360   11.830932    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108067    1.838714   13.709015    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.821363    0.519291   15.558477    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143415    1.822568   17.421170    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.833294    0.500579   19.244289    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.520539    1.812874    9.951873    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.518585    4.426565   10.013123    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.217147    3.128613   11.867301    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.828836    3.135997   11.825138    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506144    1.833668   13.718318    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.514492    4.442046   13.705046    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.176705    3.153267   15.547514    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816003    3.143920   15.557549    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501336    1.837744   17.356930    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.473996    4.466622   17.385117    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.172648    3.168577   19.239549    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.786186    3.143110   19.160520    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.905150    4.452552   10.091695    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.857861    7.094492   10.008202    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.547654    5.772666   11.831547    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189784    5.757692   11.896075    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875094    4.451344   13.695216    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.869614    7.076277   13.694295    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583153    5.756659   15.543633    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184904    5.761675   15.534336    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862416    4.459129   17.427524    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.903565    7.059059   17.421626    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.602758    5.736089   19.319574    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.170625    5.781979   19.300267    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.155990    4.451643    9.885141    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.076226    7.068030    9.900712    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.831267    5.748408   11.839783    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114465    4.456912   13.707326    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118143    7.065850   13.711840    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807452    5.762202   15.558480    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.137743    4.442531   17.394651    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.145857    7.052381   17.390980    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810086    5.759357   19.210787    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.471514    7.068112   10.097527    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502014    7.068881   13.701715    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484624    7.079688   17.389456    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.609403    4.420591   20.822243    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.081923    3.174548    8.429873    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.347244    1.759501   20.918637    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.344101    5.835027    8.333506    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.887708    7.038866   21.215079    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.803177    0.555982    8.036926    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.700083    0.490385    8.427401    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.991358    7.104423   20.824453    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.618127    1.911195   20.937438    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.073500    5.684102    8.314382    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.856661    3.118013    8.007227    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.835217    4.477033   21.244076    ( 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 11:11:22 -4528.591168  -3.64
iter:   2 11:12:15 -4528.564138  -4.39  -3.07
iter:   3 11:13:07 -4528.562841c -5.05  -3.36
iter:   4 11:13:59 -4528.559718c -5.72  -3.43
iter:   5 11:14:52 -4528.559339c -5.30  -3.61
iter:   6 11:15:59 -4528.559186c -6.42  -4.04c
iter:   7 11:17:04 -4528.559198c -6.35  -4.12c
iter:   8 11:18:11 -4528.559183c -6.69  -4.28c
iter:   9 11:19:04 -4528.559154c -6.85  -4.47c
iter:  10 11:20:06 -4528.559159c -8.08c -4.63c

Converged after 10 iterations.

Dipole moment: (-26.012341, -38.254626, 0.000580) |e|*Ang

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

Kinetic:       +542.371522
Potential:     -564.584562
External:        +0.000000
XC:            -4505.322762
Entropy (-ST):   -0.593387
Local:           -0.726663
--------------------------
Free energy:   -4528.855852
Extrapolated:  -4528.559159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66007    1.86043
  0   338     -0.57628    1.70444
  0   339     -0.52571    1.55338
  0   340     -0.46942    1.32907

  1   337     -0.57641    1.70476
  1   338     -0.38190    0.90447
  1   339     -0.35841    0.78990
  1   340     -0.19829    0.23263


Fermi level: -0.40107

No gap

Forces in eV/Ang:
  0 Cu   -0.00072   -0.00005   -0.02548
  1 Cu    0.00363    0.01308    0.00852
  2 Cu   -0.00408    0.00932    0.00812
  3 Cu    0.00441   -0.00167    0.01489
  4 Cu    0.00082   -0.00541   -0.00988
  5 Cu   -0.00442   -0.00226   -0.01064
  6 Cu    0.00152    0.00088    0.00292
  7 Cu   -0.00650    0.00735    0.01481
  8 Cu   -0.01848   -0.00226   -0.00484
  9 Cu    0.00774   -0.00853    0.01260
 10 Cu    0.00363    0.00488   -0.00975
 11 Cu    0.00831   -0.00296    0.01491
 12 Cu   -0.00401   -0.00303   -0.00715
 13 Cu    0.01200    0.00289   -0.00520
 14 Cu   -0.00525   -0.00065    0.00326
 15 Cu    0.00105    0.00123   -0.01157
 16 Cu   -0.00090    0.00087   -0.00231
 17 Cu   -0.01127    0.00393    0.01530
 18 Cu    0.00416    0.00695   -0.00151
 19 Cu   -0.00967    0.00340   -0.01731
 20 Cu   -0.00080   -0.00933    0.00471
 21 Cu   -0.01626   -0.00426   -0.00450
 22 Cu    0.00016    0.00398    0.00537
 23 Cu    0.00344    0.00413    0.01474
 24 Cu   -0.00378   -0.00391   -0.01530
 25 Cu   -0.00007    0.00655   -0.00855
 26 Cu   -0.00111   -0.00149   -0.01726
 27 Cu    0.00076    0.00976   -0.00523
 28 Cu    0.00970   -0.00392    0.01606
 29 Cu    0.01626    0.00498   -0.00620
 30 Cu   -0.01603   -0.00589    0.00601
 31 Cu    0.01158   -0.00296   -0.01663
 32 Cu    0.00160   -0.00062    0.00174
 33 Cu    0.00120    0.00159    0.01625
 34 Cu   -0.00001   -0.00618    0.00761
 35 Cu   -0.00025   -0.00159    0.01068
 36 Cu    0.00498    0.00098   -0.00426
 37 Cu   -0.00007   -0.00390   -0.00654
 38 Cu    0.01614    0.00473    0.00349
 39 Cu   -0.01176   -0.00316    0.00472
 40 Cu    0.00423    0.00179    0.00693
 41 Cu   -0.00424   -0.00543    0.00152
 42 Cu   -0.00851    0.00385   -0.01470
 43 Cu    0.00675   -0.00808   -0.01510
 44 Cu   -0.00217   -0.00101   -0.00320
 45 Cu   -0.00319   -0.00508    0.00891
 46 Cu   -0.00126    0.00567    0.00909
 47 Cu   -0.00427    0.00168   -0.01566
 48 Cu   -0.00740    0.00839   -0.01271
 49 Cu   -0.00354   -0.01323   -0.00887
 50 Cu    0.00061    0.00006    0.02370
 51 Cu    0.01837    0.00318    0.00483
 52 Cu    0.00418    0.00222    0.00979
 53 Cu    0.00395   -0.00923   -0.00863
 54 Cl    0.00695   -0.01097    0.02612
 55 Cl   -0.00717    0.01084   -0.02352
 56 Cl   -0.00290    0.00901    0.00359
 57 Cl    0.00347   -0.00877   -0.00156
 58 Cl    0.01700   -0.02025    0.00359
 59 Cl   -0.01662    0.02084   -0.00259
 60 Cl    0.00491   -0.01202   -0.02243
 61 Cl   -0.00500    0.01280    0.02529
 62 Cl    0.00829   -0.01104    0.00384
 63 Cl   -0.00869    0.01118   -0.00167
 64 Cl    0.01288   -0.01864    0.01126
 65 Cl   -0.01283    0.01845   -0.00983

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880754    1.836125   10.025324    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.551045    0.543215   11.867826    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209993    0.521623   11.865200    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883753    1.835030   13.696213    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574440    0.526926   15.539979    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187415    0.523450   15.551327    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.857874    1.842797   17.402543    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.597378    0.523383   19.335906    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.211665    0.518749   19.150139    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548228    3.146439   11.861705    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577153    3.141517   15.543512    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.552824    3.145472   19.347305    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.096447    1.851722    9.943481    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791889    0.538268   11.838302    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108726    1.833356   13.716483    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.818460    0.521058   15.556479    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143484    1.826903   17.409010    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.815596    0.501565   19.227231    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.511849    1.819977    9.959660    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.501046    4.427873   10.027040    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209819    3.128370   11.873898    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.827510    3.134371   11.831611    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505018    1.835810   13.720578    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.513030    4.443990   13.703930    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.178276    3.151424   15.549152    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815854    3.146694   15.554651    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501972    1.837202   17.351029    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481396    4.466973   17.378382    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.190167    3.167538   19.224945    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.793165    3.152157   19.152588    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.898222    4.443653   10.099331    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.875667    7.093473   10.024966    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.547628    5.768330   11.843950    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189253    5.758231   11.901912    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875299    4.448604   13.698756    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.872475    7.074575   13.697022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582667    5.762011   15.536924    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186119    5.759590   15.532657    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.863740    4.460805   17.421018    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.899460    7.057350   17.414319    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.594689    5.743678   19.307733    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.179332    5.775284   19.292402    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.138569    4.449511    9.904792    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.093992    7.072178    9.916528    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.833462    5.752620   11.849972    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113946    4.453906   13.710004    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116902    7.068529   13.713314    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807260    5.760544   15.556893    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.142817    4.449124   17.390487    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.140032    7.052265   17.384455    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810275    5.759470   19.226612    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.479577    7.076284   10.101344    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503834    7.072132   13.701928    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.481059    7.073661   17.386902    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.619369    4.400819   20.825397    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.071756    3.194410    8.425385    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.339918    1.778828   20.899213    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.351990    5.816160    8.352020    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.914167    7.036082   21.204912    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.776640    0.558999    8.046868    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.707191    0.473067    8.422439    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.984316    7.121844   20.828210    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.629312    1.892682   20.911254    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.061947    5.702878    8.339980    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.878064    3.115192    8.019554    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.813966    4.480282   21.231470    ( 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 11:21:35 -4528.925375  -2.46
iter:   2 11:22:27 -4528.583175  -3.29  -2.52
iter:   3 11:23:19 -4528.579529  -4.18  -2.92
iter:   4 11:24:11 -4528.567196c -4.78  -2.97
iter:   5 11:25:03 -4528.560737c -4.21  -3.07
iter:   6 11:25:56 -4528.558233c -5.31  -3.47
iter:   7 11:26:48 -4528.558792c -5.14  -3.51
iter:   8 11:27:42 -4528.558898c -5.84  -3.68
iter:   9 11:28:34 -4528.558465c -5.48  -3.85
iter:  10 11:29:31 -4528.558571c -6.28  -3.96
iter:  11 11:30:24 -4528.558359c -6.40  -3.94
iter:  12 11:31:23 -4528.558327c -6.59  -4.15c
iter:  13 11:32:26 -4528.558348c -6.87  -4.23c
iter:  14 11:33:18 -4528.558339c -7.13  -4.34c
iter:  15 11:34:18 -4528.558350c -7.26  -4.48c
iter:  16 11:35:22 -4528.558369c -7.42c -4.59c

Converged after 16 iterations.

Dipole moment: (-25.548043, -38.395780, 0.003867) |e|*Ang

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

Kinetic:       +544.762405
Potential:     -566.492799
External:        +0.000000
XC:            -4505.817732
Entropy (-ST):   -0.593245
Local:           -0.713621
--------------------------
Free energy:   -4528.854991
Extrapolated:  -4528.558369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65644    1.85586
  0   338     -0.57221    1.69445
  0   339     -0.52804    1.56193
  0   340     -0.46980    1.33143

  1   337     -0.57556    1.70302
  1   338     -0.38106    0.90107
  1   339     -0.35819    0.78960
  1   340     -0.19540    0.22709


Fermi level: -0.40091

No gap

Forces in eV/Ang:
  0 Cu   -0.00360   -0.00209    0.01018
  1 Cu    0.01500    0.02103   -0.00353
  2 Cu   -0.01550    0.00575    0.00274
  3 Cu    0.00334   -0.01261    0.02464
  4 Cu   -0.00983   -0.00460   -0.01177
  5 Cu   -0.00241    0.00723   -0.01869
  6 Cu    0.02305    0.00426    0.02133
  7 Cu    0.01009    0.01151    0.01166
  8 Cu   -0.05255    0.03046   -0.01381
  9 Cu    0.02651   -0.00437    0.01309
 10 Cu    0.00543    0.00028   -0.00906
 11 Cu   -0.00741    0.00420    0.02692
 12 Cu   -0.04561    0.01308   -0.03291
 13 Cu    0.01251   -0.00364   -0.00828
 14 Cu   -0.00673    0.01717   -0.01677
 15 Cu    0.00891   -0.00422   -0.01157
 16 Cu   -0.01577   -0.00589    0.01245
 17 Cu    0.00202    0.00654   -0.00040
 18 Cu    0.04905   -0.00136   -0.00933
 19 Cu    0.01090    0.00754    0.00015
 20 Cu    0.00227   -0.01660   -0.01231
 21 Cu   -0.03622   -0.00183   -0.00448
 22 Cu    0.00206    0.00249    0.00394
 23 Cu    0.00601   -0.00225    0.02005
 24 Cu   -0.00695    0.00215   -0.02730
 25 Cu    0.00376   -0.00030   -0.00623
 26 Cu   -0.00733   -0.00163   -0.01414
 27 Cu   -0.00271    0.01704    0.01080
 28 Cu   -0.01065   -0.00849   -0.00106
 29 Cu    0.05371   -0.02726   -0.01627
 30 Cu   -0.05319    0.02570    0.01527
 31 Cu   -0.00198   -0.00432   -0.00064
 32 Cu    0.01731    0.00743   -0.01621
 33 Cu    0.00739    0.00222    0.00973
 34 Cu   -0.00405    0.00109   -0.00278
 35 Cu   -0.00654    0.00349    0.00276
 36 Cu    0.00512   -0.01581    0.00795
 37 Cu   -0.00178   -0.00259   -0.01316
 38 Cu    0.03660    0.00322    0.00094
 39 Cu   -0.01307    0.00248    0.00503
 40 Cu    0.04592   -0.01581    0.03376
 41 Cu   -0.04968    0.00408    0.00973
 42 Cu    0.00643   -0.00124   -0.02718
 43 Cu   -0.00957   -0.01434   -0.01178
 44 Cu   -0.02434   -0.00500   -0.02398
 45 Cu   -0.00429   -0.00093   -0.00033
 46 Cu    0.00782    0.00551    0.00354
 47 Cu   -0.00231    0.01200   -0.03290
 48 Cu   -0.02625    0.00365   -0.01595
 49 Cu   -0.01418   -0.02111    0.00077
 50 Cu    0.00337    0.00166   -0.01256
 51 Cu    0.05176   -0.02866    0.01416
 52 Cu    0.00201   -0.00700    0.00985
 53 Cu    0.01601   -0.00517   -0.00548
 54 Cl   -0.00006    0.01950    0.05070
 55 Cl    0.00029   -0.01875   -0.03385
 56 Cl   -0.00191   -0.01796    0.01515
 57 Cl    0.00128    0.01725   -0.00137
 58 Cl    0.01773   -0.05978    0.02956
 59 Cl   -0.01657    0.06211   -0.02048
 60 Cl   -0.00088    0.01116   -0.02573
 61 Cl    0.00039   -0.01013    0.04228
 62 Cl    0.01481    0.01030    0.02772
 63 Cl   -0.01450   -0.01059   -0.01457
 64 Cl    0.01669   -0.05683    0.01788
 65 Cl   -0.01703    0.05547   -0.00859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880875    1.836067   10.034801    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.547682    0.543095   11.863977    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207899    0.518065   11.863836    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883657    1.833963   13.694983    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573588    0.528474   15.540454    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188423    0.525311   15.551134    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.859121    1.845215   17.408503    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.607767    0.525604   19.345168    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.216361    0.523504   19.152654    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.551240    3.150226   11.859286    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576815    3.139724   15.544610    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.542561    3.144218   19.358671    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.091704    1.856179    9.936729    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.789397    0.537148   11.833974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108339    1.836503   13.712098    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.820165    0.520020   15.557653    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143444    1.824357   17.416151    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.825989    0.500986   19.237248    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.516952    1.815806    9.955087    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.511346    4.427105   10.018867    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.214123    3.128513   11.870024    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.828289    3.135326   11.827810    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505679    1.834552   13.719251    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.513888    4.442848   13.704585    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.177354    3.152506   15.548190    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815942    3.145065   15.556353    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501598    1.837520   17.354494    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.477050    4.466767   17.382337    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.179879    3.168149   19.233521    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.789066    3.146844   19.157246    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.902291    4.448879   10.094846    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.865210    7.094072   10.015121    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.547643    5.770877   11.836666    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189565    5.757914   11.898484    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875178    4.450213   13.696677    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.870794    7.075575   13.695420    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.582952    5.758868   15.540864    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185405    5.760815   15.533643    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862962    4.459821   17.424839    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901871    7.058353   17.418610    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.599428    5.739221   19.314687    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.174219    5.779216   19.297021    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.148800    4.450763    9.893252    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.083558    7.069742    9.907240    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.832173    5.750146   11.843988    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114251    4.455672   13.708431    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117631    7.066956   13.712448    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807372    5.761518   15.557825    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139837    4.445252   17.392932    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.143453    7.052333   17.388287    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810164    5.759404   19.217319    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.474842    7.071485   10.099102    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502765    7.070223   13.701803    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.483152    7.077200   17.388402    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.613516    4.412430   20.823545    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.077727    3.182745    8.428021    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.344220    1.767478   20.910620    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.347357    5.827240    8.341147    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.898629    7.037717   21.210883    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.792224    0.557227    8.041030    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.703017    0.483237    8.425353    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.988451    7.111613   20.826004    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.622744    1.903554   20.926631    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.068732    5.691852    8.324947    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.865495    3.116849    8.012315    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.826446    4.478374   21.238873    ( 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 11:36:58 -4528.680254  -2.92
iter:   2 11:37:54 -4528.615320  -3.55  -2.69
iter:   3 11:38:46 -4528.580994c -4.15  -2.90
iter:   4 11:39:39 -4528.564237c -5.12  -3.08
iter:   5 11:40:55 -4528.559796c -4.65  -3.28
iter:   6 11:41:54 -4528.561216c -5.61  -3.66
iter:   7 11:42:53 -4528.561307c -6.29  -3.71
iter:   8 11:43:46 -4528.560769c -5.73  -3.76
iter:   9 11:44:38 -4528.560735c -6.42  -4.07c
iter:  10 11:45:34 -4528.560626c -6.23  -4.18c
iter:  11 11:46:39 -4528.560572c -7.19  -4.28c
iter:  12 11:47:49 -4528.560547c -7.41c -4.42c

Converged after 12 iterations.

Dipole moment: (-25.822672, -38.315798, 0.000759) |e|*Ang

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

Kinetic:       +543.857086
Potential:     -565.860618
External:        +0.000000
XC:            -4505.543183
Entropy (-ST):   -0.593350
Local:           -0.717158
--------------------------
Free energy:   -4528.857223
Extrapolated:  -4528.560547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.65828    1.85842
  0   338     -0.57437    1.70022
  0   339     -0.52643    1.55669
  0   340     -0.46939    1.33002

  1   337     -0.57571    1.70361
  1   338     -0.38135    0.90296
  1   339     -0.35832    0.79065
  1   340     -0.19681    0.23011


Fermi level: -0.40082

No gap

Forces in eV/Ang:
  0 Cu   -0.00200   -0.00156   -0.00654
  1 Cu    0.00632    0.01544    0.00050
  2 Cu   -0.00720    0.00982    0.00403
  3 Cu    0.00378   -0.00655    0.02070
  4 Cu   -0.00309   -0.00478   -0.00695
  5 Cu   -0.00329    0.00051   -0.01041
  6 Cu    0.00908    0.00317    0.00781
  7 Cu   -0.00097    0.00498    0.00694
  8 Cu   -0.03012    0.00625   -0.01457
  9 Cu    0.01304   -0.00926    0.01072
 10 Cu    0.00376    0.00208   -0.00458
 11 Cu    0.00256    0.00338    0.01137
 12 Cu   -0.01513    0.00282   -0.00866
 13 Cu    0.01518   -0.00088   -0.00430
 14 Cu   -0.00446    0.00522   -0.00552
 15 Cu    0.00263   -0.00091   -0.00605
 16 Cu   -0.00676   -0.00256    0.00012
 17 Cu   -0.01074    0.00554    0.00063
 18 Cu    0.01650    0.00392    0.00165
 19 Cu   -0.00625    0.00591   -0.00245
 20 Cu    0.00038   -0.01116   -0.00520
 21 Cu   -0.02433   -0.00232   -0.00329
 22 Cu   -0.00036    0.00332    0.00430
 23 Cu    0.00333    0.00202    0.01518
 24 Cu   -0.00365   -0.00183   -0.01619
 25 Cu    0.00149    0.00400   -0.00264
 26 Cu   -0.00282   -0.00241   -0.01440
 27 Cu   -0.00057    0.01178    0.00516
 28 Cu    0.00616   -0.00592    0.00080
 29 Cu    0.02954   -0.00415   -0.01636
 30 Cu   -0.02907    0.00336    0.01551
 31 Cu    0.01125   -0.00479   -0.00232
 32 Cu    0.00767    0.00295   -0.00055
 33 Cu    0.00295    0.00267    0.01389
 34 Cu   -0.00150   -0.00357    0.00113
 35 Cu   -0.00160    0.00056    0.00455
 36 Cu    0.00402   -0.00475    0.00408
 37 Cu    0.00034   -0.00321   -0.00594
 38 Cu    0.02418    0.00314    0.00280
 39 Cu   -0.01508    0.00044    0.00412
 40 Cu    0.01547   -0.00366    0.00889
 41 Cu   -0.01698   -0.00269   -0.00144
 42 Cu   -0.00289   -0.00256   -0.01120
 43 Cu    0.00112   -0.00558   -0.00724
 44 Cu   -0.00979   -0.00322   -0.00791
 45 Cu   -0.00337   -0.00225    0.00300
 46 Cu    0.00245    0.00511    0.00547
 47 Cu   -0.00341    0.00648   -0.02216
 48 Cu   -0.01247    0.00914   -0.01011
 49 Cu   -0.00588   -0.01576   -0.00089
 50 Cu    0.00191    0.00142    0.00396
 51 Cu    0.02972   -0.00536    0.01423
 52 Cu    0.00302   -0.00049    0.00917
 53 Cu    0.00703   -0.00956   -0.00337
 54 Cl    0.00974    0.01908    0.01877
 55 Cl   -0.01050   -0.01858   -0.01704
 56 Cl    0.00477    0.00938    0.02667
 57 Cl   -0.00641   -0.00957   -0.02574
 58 Cl    0.03172   -0.04080    0.02734
 59 Cl   -0.03154    0.04205   -0.02788
 60 Cl    0.01552    0.01252   -0.01483
 61 Cl   -0.01487   -0.01230    0.01653
 62 Cl    0.00947   -0.01711    0.02851
 63 Cl   -0.00840    0.01711   -0.02796
 64 Cl    0.02187   -0.04089   -0.01553
 65 Cl   -0.02165    0.03980    0.01528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880608    1.835954   10.020777    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.551059    0.544307   11.862752    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207966    0.521838   11.861671    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884104    1.834064   13.697309    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573901    0.526793   15.540633    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187513    0.523936   15.551138    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.859455    1.843423   17.408432    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.600355    0.524460   19.343644    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.210268    0.520160   19.155711    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.551199    3.146310   11.858761    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577362    3.141340   15.544513    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.549954    3.145743   19.355976    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.093983    1.853140    9.935382    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.792944    0.537565   11.833427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108267    1.834638   13.713607    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.819043    0.520812   15.556990    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.142304    1.826293   17.414268    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.817689    0.502427   19.236775    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.514618    1.819445    9.953336    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.503718    4.428627   10.017821    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.210884    3.127727   11.868156    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.825067    3.134567   11.827011    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505067    1.835880   13.719223    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.513437    4.444051   13.704571    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.177813    3.151355   15.548243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815746    3.146663   15.555560    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501497    1.836908   17.354566    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.480298    4.467653   17.384062    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.187478    3.166734   19.234026    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.794529    3.150680   19.158502    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.896901    4.444996   10.093280    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.873619    7.092679   10.015208    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.548896    5.768971   11.838528    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189724    5.758532   11.898224    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875388    4.448667   13.697493    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.872017    7.074747   13.696144    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583039    5.760770   15.539439    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186067    5.759507   15.533656    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.866167    4.460680   17.425492    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.898391    7.057956   17.419096    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.597200    5.742115   19.315887    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.176495    5.775907   19.298699    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.141386    4.449341    9.896045    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.091020    7.070948    9.908690    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.831791    5.751956   11.843995    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113780    4.454041   13.708610    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117336    7.068675   13.712311    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806954    5.761460   15.555481    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139913    4.449198   17.393427    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.140080    7.051111   17.389412    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810416    5.759580   19.230851    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.480921    7.074942   10.095721    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503689    7.071616   13.701807    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.483074    7.073458   17.390452    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.617847    4.407562   20.832785    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.073233    3.187696    8.418511    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.343149    1.775953   20.912963    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.348497    5.818937    8.338612    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.911594    7.033581   21.212805    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.779265    0.561578    8.038984    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.706995    0.478677    8.415696    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.984562    7.116209   20.835445    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.626576    1.894339   20.926249    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.064850    5.701157    8.325222    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.875630    3.112614    8.012741    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.816380    4.482664   21.238334    ( 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 11:49:12 -4528.569348  -3.39
iter:   2 11:50:03 -4528.565565  -4.66  -3.32
iter:   3 11:51:08 -4528.565391c -5.25  -3.40
iter:   4 11:52:12 -4528.563371c -5.14  -3.44
iter:   5 11:53:15 -4528.563371c -5.33  -3.66
iter:   6 11:54:07 -4528.563067c -5.61  -3.88
iter:   7 11:55:27 -4528.563108c -6.36  -4.04c
iter:   8 11:56:51 -4528.563035c -6.29  -4.18c
iter:   9 11:57:49 -4528.563011c -6.89  -4.44c
iter:  10 11:58:41 -4528.563012c -7.41c -4.56c

Converged after 10 iterations.

Dipole moment: (-25.545483, -38.303632, -0.000561) |e|*Ang

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

Kinetic:       +542.726524
Potential:     -564.945004
External:        +0.000000
XC:            -4505.318906
Entropy (-ST):   -0.593923
Local:           -0.728665
--------------------------
Free energy:   -4528.859974
Extrapolated:  -4528.563012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66076    1.85730
  0   338     -0.57900    1.70355
  0   339     -0.52799    1.55061
  0   340     -0.47271    1.33001

  1   337     -0.57845    1.70216
  1   338     -0.38646    0.91183
  1   339     -0.36223    0.79346
  1   340     -0.20037    0.23059


Fermi level: -0.40414

No gap

Forces in eV/Ang:
  0 Cu   -0.00266    0.00054    0.01593
  1 Cu    0.00884    0.01065    0.00182
  2 Cu   -0.00379   -0.00063    0.01014
  3 Cu   -0.00007   -0.00805    0.01206
  4 Cu   -0.00795   -0.00188    0.00395
  5 Cu    0.00103    0.00522   -0.00087
  6 Cu    0.00813    0.00631    0.01367
  7 Cu    0.00218    0.01038    0.01893
  8 Cu   -0.03411    0.02717   -0.00127
  9 Cu    0.01038    0.00133    0.01288
 10 Cu    0.00074   -0.00170    0.00635
 11 Cu   -0.00432   -0.00506    0.02245
 12 Cu   -0.03357    0.00427   -0.00935
 13 Cu    0.00305   -0.00324   -0.00726
 14 Cu   -0.00264    0.01353   -0.01090
 15 Cu    0.00450   -0.00343   -0.00008
 16 Cu   -0.00318   -0.00611    0.01260
 17 Cu    0.00168    0.00488    0.00257
 18 Cu    0.03717   -0.00640   -0.00318
 19 Cu    0.00552    0.00802   -0.00576
 20 Cu    0.00124   -0.00754   -0.00090
 21 Cu   -0.01606    0.00099   -0.00213
 22 Cu    0.00225   -0.00068    0.00242
 23 Cu    0.00117   -0.00384    0.00965
 24 Cu   -0.00130    0.00379   -0.00751
 25 Cu    0.00245   -0.00209    0.00527
 26 Cu   -0.00485    0.00035   -0.00698
 27 Cu   -0.00149    0.00808    0.00230
 28 Cu   -0.00538   -0.00771    0.00426
 29 Cu    0.03692   -0.02763    0.00358
 30 Cu   -0.03734    0.02769   -0.00450
 31 Cu   -0.00205   -0.00472   -0.00425
 32 Cu    0.00382    0.00636   -0.01212
 33 Cu    0.00483    0.00008    0.00933
 34 Cu   -0.00201    0.00215   -0.00317
 35 Cu   -0.00410    0.00357    0.00195
 36 Cu    0.00262   -0.01342    0.01271
 37 Cu   -0.00286    0.00108   -0.00027
 38 Cu    0.01566   -0.00054    0.00393
 39 Cu   -0.00279    0.00295    0.00860
 40 Cu    0.03352   -0.00309    0.00810
 41 Cu   -0.03735    0.00518    0.00152
 42 Cu    0.00391    0.00428   -0.02479
 43 Cu   -0.00188   -0.00955   -0.02111
 44 Cu   -0.00853   -0.00593   -0.01235
 45 Cu   -0.00112    0.00189   -0.00435
 46 Cu    0.00784    0.00198   -0.00210
 47 Cu    0.00041    0.00797   -0.01013
 48 Cu   -0.00933   -0.00197   -0.01038
 49 Cu   -0.00819   -0.01104   -0.00105
 50 Cu    0.00250   -0.00083   -0.01868
 51 Cu    0.03415   -0.02656    0.00121
 52 Cu   -0.00130   -0.00503    0.00331
 53 Cu    0.00318    0.00104   -0.00730
 54 Cl    0.00788   -0.01794    0.01698
 55 Cl   -0.00750    0.01849   -0.02147
 56 Cl   -0.00936   -0.01307   -0.01682
 57 Cl    0.00897    0.01310    0.01310
 58 Cl    0.00554   -0.03172    0.00809
 59 Cl   -0.00526    0.03289   -0.00844
 60 Cl   -0.00107   -0.01734   -0.01863
 61 Cl    0.00114    0.01784    0.01494
 62 Cl    0.01404    0.01973   -0.01528
 63 Cl   -0.01334   -0.02039    0.01236
 64 Cl    0.00495   -0.02478    0.00040
 65 Cl   -0.00468    0.02485   -0.00018

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880246    1.835993   10.015624    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.553082    0.546079   11.861808    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207591    0.523211   11.861562    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884351    1.833118   13.699738    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573039    0.525883   15.541589    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187224    0.523889   15.551347    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.860308    1.843694   17.410873    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.598420    0.525628   19.347417    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.204793    0.521114   19.156275    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.552442    3.144949   11.859676    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577742    3.141814   15.545632    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.551662    3.145650   19.359741    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.091576    1.852806    9.932763    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794800    0.536981   11.831174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107564    1.835440   13.712592    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.819336    0.520803   15.556911    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.141693    1.826181   17.415810    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.814482    0.503146   19.239282    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.517366    1.819989    9.951573    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.501104    4.429639   10.014422    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.210188    3.126678   11.866546    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.821864    3.134625   11.825236    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505353    1.836416   13.719045    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.513620    4.444252   13.705612    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.177616    3.151173   15.547518    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815878    3.147211   15.556100    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500921    1.836585   17.354060    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.480958    4.468805   17.385751    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.190091    3.165787   19.236997    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.800051    3.149820   19.159149    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.891354    4.445811   10.092356    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.876838    7.092010   10.012291    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.549631    5.769119   11.837019    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190316    5.758899   11.898878    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875297    4.448154   13.697245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.871813    7.074744   13.696499    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583724    5.760000   15.540731    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185743    5.759023   15.534113    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.869320    4.460713   17.427386    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.896594    7.058502   17.421472    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.599629    5.742479   19.318300    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.173706    5.775386   19.300223    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.139625    4.449411    9.891999    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.093004    7.069864    9.904586    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.830868    5.751730   11.841682    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113389    4.453581   13.707789    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118185    7.069609   13.711626    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806753    5.762412   15.553321    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.138815    4.450487   17.392788    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.138132    7.049283   17.390394    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810758    5.759530   19.235433    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486414    7.074109   10.094971    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503946    7.071682   13.701935    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.483363    7.072144   17.390828    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.620251    4.403971   20.839090    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.070789    3.191363    8.411553    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.341653    1.777294   20.915138    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.349953    5.817678    8.335915    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.916635    7.028712   21.215364    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.774263    0.566679    8.036271    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.708364    0.475048    8.408959    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.983250    7.119912   20.841640    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.629373    1.893152   20.927668    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.062124    5.702288    8.323387    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.879540    3.108498    8.012254    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.812524    4.486797   21.238742    ( 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 12:00:04 -4528.575850  -3.74
iter:   2 12:01:05 -4528.582691  -4.37  -3.20
iter:   3 12:01:57 -4528.566160c -5.02  -3.15
iter:   4 12:02:50 -4528.565450c -5.90  -3.56
iter:   5 12:03:42 -4528.565362c -5.17  -3.66
iter:   6 12:04:35 -4528.565328c -5.85  -3.99
iter:   7 12:05:34 -4528.565091c -6.53  -4.11c
iter:   8 12:06:27 -4528.565108c -7.26  -4.24c
iter:   9 12:07:19 -4528.565143c -6.56  -4.40c
iter:  10 12:08:23 -4528.565154c -7.33  -4.61c
iter:  11 12:09:32 -4528.565155c -7.71c -4.68c

Converged after 11 iterations.

Dipole moment: (-25.431087, -38.265231, 0.000857) |e|*Ang

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

Kinetic:       +541.846278
Potential:     -564.257747
External:        +0.000000
XC:            -4505.128009
Entropy (-ST):   -0.594311
Local:           -0.728521
--------------------------
Free energy:   -4528.862310
Extrapolated:  -4528.565155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66293    1.85816
  0   338     -0.58177    1.70669
  0   339     -0.52828    1.54627
  0   340     -0.47375    1.32786

  1   337     -0.57951    1.70097
  1   338     -0.38878    0.91578
  1   339     -0.36411    0.79513
  1   340     -0.20292    0.23270


Fermi level: -0.40567

No gap

Forces in eV/Ang:
  0 Cu    0.00081    0.00050    0.00548
  1 Cu    0.00315   -0.00163   -0.00941
  2 Cu    0.00641   -0.00440   -0.00235
  3 Cu   -0.00267   -0.00390    0.00535
  4 Cu   -0.00621    0.00382    0.00585
  5 Cu    0.00197    0.00482   -0.00050
  6 Cu   -0.00409    0.00817    0.00119
  7 Cu   -0.00423   -0.00211    0.01356
  8 Cu   -0.00670    0.00664    0.00759
  9 Cu   -0.00368    0.00579   -0.00297
 10 Cu   -0.00106   -0.00647    0.00730
 11 Cu    0.00162   -0.00098    0.00438
 12 Cu   -0.00840   -0.00934    0.00821
 13 Cu   -0.00063   -0.00518   -0.00337
 14 Cu    0.00102    0.00904   -0.00770
 15 Cu    0.00122   -0.00432    0.00268
 16 Cu    0.00535   -0.00700    0.00520
 17 Cu   -0.00938   -0.00261   -0.00145
 18 Cu    0.00822    0.00083   -0.00068
 19 Cu   -0.00807   -0.00178   -0.00177
 20 Cu   -0.00215    0.00163   -0.00903
 21 Cu   -0.00095    0.00628   -0.00133
 22 Cu    0.00223   -0.00344   -0.00069
 23 Cu   -0.00161   -0.00531   -0.00129
 24 Cu    0.00135    0.00527   -0.00003
 25 Cu    0.00271   -0.00457    0.00374
 26 Cu   -0.00129    0.00217    0.00494
 27 Cu    0.00205   -0.00160    0.00774
 28 Cu    0.00820    0.00158    0.00200
 29 Cu    0.00671   -0.00940    0.00736
 30 Cu   -0.00703    0.00908   -0.00671
 31 Cu    0.00907    0.00339    0.00144
 32 Cu   -0.00537    0.00726   -0.00666
 33 Cu    0.00128   -0.00203   -0.00656
 34 Cu   -0.00277    0.00474   -0.00529
 35 Cu   -0.00107    0.00454   -0.00468
 36 Cu   -0.00130   -0.00888    0.00524
 37 Cu   -0.00216    0.00349   -0.00108
 38 Cu    0.00101   -0.00597    0.00026
 39 Cu    0.00033    0.00515    0.00226
 40 Cu    0.00825    0.00899   -0.00710
 41 Cu   -0.00842   -0.00027    0.00157
 42 Cu   -0.00178    0.00211   -0.00390
 43 Cu    0.00405    0.00124   -0.01332
 44 Cu    0.00414   -0.00804   -0.00239
 45 Cu    0.00136    0.00667   -0.00986
 46 Cu    0.00602   -0.00356   -0.00787
 47 Cu    0.00284    0.00379   -0.00675
 48 Cu    0.00378   -0.00587    0.00140
 49 Cu   -0.00291    0.00197    0.00839
 50 Cu   -0.00059   -0.00028   -0.00575
 51 Cu    0.00717   -0.00660   -0.00710
 52 Cu   -0.00196   -0.00471   -0.00103
 53 Cu   -0.00619    0.00493    0.00106
 54 Cl    0.01881   -0.01062   -0.02614
 55 Cl   -0.01848    0.01118    0.02912
 56 Cl   -0.00467    0.00037    0.00874
 57 Cl    0.00430    0.00009   -0.00612
 58 Cl    0.00949   -0.00934    0.02312
 59 Cl   -0.00844    0.00937   -0.02259
 60 Cl    0.01674   -0.01468    0.02774
 61 Cl   -0.01734    0.01478   -0.02567
 62 Cl    0.01354   -0.00491    0.01078
 63 Cl   -0.01372    0.00547   -0.00929
 64 Cl    0.00293   -0.00891   -0.03433
 65 Cl   -0.00322    0.00859    0.03480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.880099    1.836127   10.010338    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.555026    0.547261   11.858887    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207919    0.523980   11.860091    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884250    1.832019   13.702005    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571752    0.525590   15.543178    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187219    0.524324   15.551629    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.860456    1.844705   17.413911    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.596214    0.526470   19.353087    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.199771    0.522264   19.159175    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.553125    3.144365   11.858953    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577875    3.141487   15.547468    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.553424    3.145323   19.364200    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.089087    1.851065    9.930666    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796419    0.536017   11.827923    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107209    1.836905   13.710742    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.819556    0.520358   15.557324    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.141749    1.825457   17.418595    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810786    0.503547   19.242805    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.520078    1.820932    9.949061    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498036    4.430329   10.009763    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.209199    3.126062   11.863103    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819219    3.135309   11.822543    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505761    1.836464   13.718472    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.513512    4.443936   13.705970    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.177676    3.151499   15.547208    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816240    3.147192   15.557087    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500389    1.836566   17.355279    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481908    4.469513   17.389032    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193165    3.165090   19.241349    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.804975    3.148469   19.161920    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.886390    4.447048   10.089483    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.880518    7.091771   10.008450    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.549670    5.769895   11.834027    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190863    5.758960   11.897489    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874954    4.448222   13.696260    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.871686    7.075197   13.696023    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584031    5.758577   15.542462    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185324    5.759015   15.534645    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871929    4.460140   17.429964    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.894987    7.059430   17.424619    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.602120    5.744154   19.320386    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.170934    5.774582   19.302677    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.137799    4.449887    9.887424    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.095225    7.068946    9.898718    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.830667    5.750765   11.838537    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113299    4.453934   13.705835    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.119434    7.069953   13.709971    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806907    5.763502   15.551065    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.138253    4.451016   17.393465    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.136272    7.048090   17.393171    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810917    5.759417   19.240237    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.491496    7.073080   10.092008    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.503929    7.071269   13.701685    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482998    7.071475   17.392272    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.624300    4.400024   20.841650    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.066748    3.195420    8.408929    ( 0.0000,  0.0000,  0.0000)
  56 Cl     2.340128    1.778842   20.919003    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.351446    5.816246    8.331989    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.921592    7.024405   21.220559    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.769480    0.571151    8.031013    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.711357    0.470644    8.406254    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.980214    7.124392   20.844249    ( 0.0000,  0.0000,  0.0000)
  62 Cl     6.632947    1.891038   20.931179    ( 0.0000,  0.0000,  0.0000)
  63 Cl     1.058539    5.704456    8.319742    ( 0.0000,  0.0000,  0.0000)
  64 Cl     6.882857    3.104727    8.007424    ( 0.0000,  0.0000,  0.0000)
  65 Cl     0.809204    4.490543   21.243566    ( 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 12:11:11 -4528.597438  -3.51
iter:   2 12:12:04 -4528.570735  -4.14  -2.94
iter:   3 12:12:56 -4528.570894c -5.03  -3.40
iter:   4 12:13:49 -4528.567549c -5.74  -3.41
iter:   5 12:14:41 -4528.566531c -5.19  -3.57
iter:   6 12:15:48 -4528.567015c -6.32  -4.02c
iter:   7 12:16:58 -4528.566972c -6.70  -4.02c
iter:   8 12:17:52 -4528.566747c -6.42  -4.09c
iter:   9 12:18:47 -4528.566790c -6.49  -4.40c
iter:  10 12:19:38 -4528.566760c -7.58c -4.57c

Converged after 10 iterations.

Dipole moment: (-25.299187, -38.241881, 0.000588) |e|*Ang

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

Kinetic:       +541.267317
Potential:     -563.848456
External:        +0.000000
XC:            -4504.960075
Entropy (-ST):   -0.594366
Local:           -0.728364
--------------------------
Free energy:   -4528.863943
Extrapolated:  -4528.566760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   337     -0.66379    1.85929
  0   338     -0.58325    1.71035
  0   339     -0.52701    1.54178
  0   340     -0.47355    1.32692

  1   337     -0.57976    1.70159
  1   338     -0.38958    0.91969
  1   339     -0.36444    0.79669
  1   340     -0.20386    0.23462


Fermi level: -0.40567

No gap

Forces in eV/Ang:
  0 Cu    0.00058    0.00011    0.01681
  1 Cu    0.00278   -0.00883   -0.00290
  2 Cu    0.00885   -0.00681   -0.00622
  3 Cu   -0.00342    0.00140   -0.01092
  4 Cu   -0.00234    0.00411    0.00510
  5 Cu    0.00230    0.00069    0.00578
  6 Cu   -0.00549    0.00253   -0.00593
  7 Cu   -0.00910   -0.01438    0.00849
  8 Cu    0.00491   -0.00201   -0.00523
  9 Cu   -0.01013    0.00648   -0.01113
 10 Cu   -0.00334   -0.00417    0.00381
 11 Cu    0.00740    0.01525    0.00368
 12 Cu    0.00742    0.00548    0.00331
 13 Cu   -0.00465   -0.00156    0.00378
 14 Cu    0.00324    0.00097   -0.00428
 15 Cu   -0.00262   -0.00430    0.00622
 16 Cu    0.00414   -0.00502    0.00039
 17 Cu   -0.00676   -0.00101   -0.00883
 18 Cu   -0.00801   -0.00653   -0.00154
 19 Cu   -0.00713   -0.00446    0.00860
 20 Cu   -0.00610    0.00466   -0.00009
 21 Cu    0.00979    0.00389    0.00123
 22 Cu    0.00124   -0.00425   -0.00496
 23 Cu   -0.00349   -0.00570   -0.00953
 24 Cu    0.00375    0.00570    0.00807
 25 Cu    0.00261   -0.00392    0.00438
 26 Cu    0.00148    0.00171    0.00832
 27 Cu    0.00632   -0.00495   -0.00046
 28 Cu    0.00723    0.00464   -0.00687
 29 Cu   -0.00526   -0.00292   -0.00229
 30 Cu    0.00438    0.00386    0.00304
 31 Cu    0.00646    0.00099    0.00995
 32 Cu   -0.00465    0.00517   -0.00085
 33 Cu   -0.00142   -0.00175   -0.00953
 34 Cu   -0.00264    0.00403   -0.00615
 35 Cu    0.00208    0.00464   -0.00808
 36 Cu   -0.00349   -0.00077    0.00205
 37 Cu   -0.00099    0.00434    0.00349
 38 Cu   -0.00957   -0.00382   -0.00176
 39 Cu    0.00412    0.00182   -0.00442
 40 Cu   -0.00805   -0.00455   -0.00223
 41 Cu    0.00862    0.00587    0.00245
 42 Cu   -0.00723   -0.01527   -0.00296
 43 Cu    0.00887    0.01466   -0.00776
 44 Cu    0.00585   -0.00246    0.00555
 45 Cu    0.00312    0.00455   -0.00613
 46 Cu    0.00239   -0.00401   -0.00688
 47 Cu    0.00349   -0.00133    0.00949
 48 Cu    0.00960   -0.00631    0.00949
 49 Cu   -0.00287    0.00941    0.00235
 50 Cu   -0.00048   -0.00006   -0.01499
 51 Cu   -0.00455    0.00180    0.00610
 52 Cu   -0.00186   -0.00085   -0.00731
 53 Cu   -0.00832    0.00715    0.00475
 54 Cl    0.01404   -0.00100   -0.01115
 55 Cl   -0.01350    0.00175    0.01159
 56 Cl   -0.00685    0.01163    0.02116
 57 Cl    0.00663   -0.01112   -0.02008
 58 Cl    0.01058   -0.00683    0.01697
 59 Cl   -0.01040    0.00673   -0.01514
 60 Cl    0.00888   -0.00029    0.01224
 61 Cl   -0.00903   -0.00012   -0.01181
 62 Cl    0.01113   -0.01519    0.01472
 63 Cl   -0.01111    0.01506   -0.01308
 64 Cl    0.00744   -0.00922   -0.00600
 65 Cl   -0.00756    0.00975    0.00784

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   135.159   135.158   0.5% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    560.679   560.679   2.2% ||
Hamiltonian:                               262.553     0.429   0.0% |
 Atomic:                                     8.533     2.927   0.0% |
  XC Correction:                             5.605     5.605   0.0% |
 Calculate atomic Hamiltonians:             49.781    49.781   0.2% |
 Communicate:                                5.780     5.780   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.144     0.144   0.0% |
 XC 3D grid:                               197.884    28.243   0.1% |
  VdW-DF integral:                         169.641     5.454   0.0% |
   Convolution:                              8.362     8.362   0.0% |
   FFT:                                      4.335     4.335   0.0% |
   gather:                                  85.318    85.318   0.3% |
   hmm1:                                     2.825     2.825   0.0% |
   hmm2:                                     6.256     6.256   0.0% |
   iFFT:                                     4.397     4.397   0.0% |
   potential:                               47.627     0.662   0.0% |
    collect:                                 7.830     7.830   0.0% |
    p1:                                     20.529    20.529   0.1% |
    p2:                                      8.783     8.783   0.0% |
    sum:                                     9.822     9.822   0.0% |
   splines:                                  5.067     5.067   0.0% |
LCAO initialization:                       237.557     0.425   0.0% |
 LCAO eigensolver:                          13.620     0.002   0.0% |
  Blacs Orbital Layouts:                     0.691     0.001   0.0% |
   General diagonalize:                      0.679     0.679   0.0% |
   Redistribute coefs:                       0.008     0.008   0.0% |
   Send coefs to domains:                    0.003     0.003   0.0% |
  Calculate projections:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                12.528     0.001   0.0% |
   Scalapack redistribute:                   0.017     0.017   0.0% |
   blocked summation:                       12.510    12.510   0.0% |
  Potential matrix:                          0.232     0.232   0.0% |
  SparseAtomicCorrection:                    0.028     0.028   0.0% |
  Sum over cells:                            0.120     0.120   0.0% |
 LCAO to grid:                             219.242   219.242   0.8% |
 Set positions (LCAO WFS):                   4.271     0.060   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.086     0.086   0.0% |
  ST tci:                                    0.417     0.417   0.0% |
  Scalapack redistribute:                    0.026     0.026   0.0% |
  blocked summation:                         3.536     3.536   0.0% |
  mktci:                                     0.144     0.144   0.0% |
PWDescriptor:                                0.693     0.693   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               24557.745  1318.886   5.1% |-|
 Davidson:                               17026.469  4259.117  16.4% |------|
  Apply H:                                1772.749  1737.758   6.7% |--|
   HMM T:                                   34.991    34.991   0.1% |
  Subspace diag:                          2983.165     0.094   0.0% |
   calc_h_matrix:                         2225.960   451.585   1.7% ||
    Apply H:                              1774.376  1736.895   6.7% |--|
     HMM T:                                 37.481    37.481   0.1% |
   diagonalize:                            106.933   106.933   0.4% |
   rotate_psi:                             650.177   650.177   2.5% ||
  calc. matrices:                         6277.316  2868.038  11.1% |---|
   Apply H:                               3409.278  3340.769  12.9% |----|
    HMM T:                                  68.509    68.509   0.3% |
  diagonalize:                             553.969   553.969   2.1% ||
  rotate_psi:                             1180.153  1180.153   4.6% |-|
 Density:                                 2148.321     0.020   0.0% |
  Atomic density matrices:                   9.369     9.369   0.0% |
  Mix:                                    1040.402  1040.402   4.0% |-|
  Multipole moments:                         0.697     0.697   0.0% |
  Pseudo density:                         1097.833  1097.815   4.2% |-|
   Symmetrize density:                       0.018     0.018   0.0% |
 Hamiltonian:                             3970.071     7.561   0.0% |
  Atomic:                                  124.356    27.492   0.1% |
   XC Correction:                           96.864    96.864   0.4% |
  Calculate atomic Hamiltonians:           853.388   853.388   3.3% ||
  Communicate:                             112.701   112.701   0.4% |
  Poisson:                                   2.405     2.405   0.0% |
  XC 3D grid:                             2869.660   409.051   1.6% ||
   VdW-DF integral:                       2460.608    86.544   0.3% |
    Convolution:                           134.696   134.696   0.5% |
    FFT:                                    68.583    68.583   0.3% |
    gather:                               1148.621  1148.621   4.4% |-|
    hmm1:                                   43.562    43.562   0.2% |
    hmm2:                                  101.652   101.652   0.4% |
    iFFT:                                   72.163    72.163   0.3% |
    potential:                             804.783    10.336   0.0% |
     collect:                              133.205   133.205   0.5% |
     p1:                                   338.074   338.074   1.3% ||
     p2:                                   144.696   144.696   0.6% |
     sum:                                  178.472   178.472   0.7% |
    splines:                                 0.005     0.005   0.0% |
 Orthonormalize:                            93.997     0.010   0.0% |
  calc_s_matrix:                            12.858    12.858   0.0% |
  inverse-cholesky:                          2.995     2.995   0.0% |
  projections:                              58.916    58.916   0.2% |
  rotate_psi_s:                             19.218    19.218   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     177.323   177.323   0.7% |
-------------------------------------------------------------------
Total:                                             25931.749 100.0%

Memory usage: 1.39 GiB
Date: Sun Oct  9 12:20:01 2022
