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

User:   thorkong@node034.cluster
Date:   Mon Oct 17 14:30:17 2022
Arch:   x86_64
Pid:    31674
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: -2456268.298212

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): 54614, 54705
  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*45*175 grid
  Fine grid: 90*90*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*90*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: 242.99 MiB
  Calculator: 712.98 MiB
    Density: 42.61 MiB
      Arrays: 17.67 MiB
      Localized functions: 18.14 MiB
      Mixer: 6.80 MiB
    Hamiltonian: 12.00 MiB
      Arrays: 11.56 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.44 MiB
    Wavefunctions: 658.37 MiB
      Arrays psit_nG: 308.02 MiB
      Eigensolver: 332.98 MiB
      Projections: 1.40 MiB
      Projectors: 2.09 MiB
      PW-descriptor: 13.88 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: 56
Number of atomic orbitals: 836
Number of bands in calculation: 369
Number of valence electrons: 608
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                                              
                                              
                        CCl   Cu     Cu       
                   Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
                Cu    Cu    Cu                
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                Cu    Cu    Cu                
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu                   
       Cu     Cu   CCu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.892070    0.001171   10.020850    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.169996    2.247710    9.962199    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279952    0.001804   10.022098    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585462    2.264297   10.020848    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.913350    3.017946   12.117167    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586943    0.756403   12.142658    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513170    3.023206   12.124921    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.208705    0.774324   12.117167    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513591    1.509238   14.272783    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823043    3.779464   14.274281    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891325    1.509485   14.270251    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202245    3.780557   14.272783    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896092   -0.004925   16.428932    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198671    2.264280   16.409235    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270492   -0.003655   16.427922    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582192    2.270818   16.428931    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.908684    3.026262   18.564979    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582571    0.753873   18.536173    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508528    3.020522   18.558707    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213572    0.766128   18.564978    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510454    1.470120   20.719073    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.851715    3.796006   20.721591    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.870756    1.497603   20.658336    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.166831    3.797368   20.719072    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511281    4.573648    9.964724    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872642    4.546957   10.024891    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.217762    5.278051   12.118338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808142    5.277634   12.118722    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125635    6.048665   14.254724    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512876    6.048846   14.270796    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508121    4.534502   16.410731    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888425    4.533601   16.412844    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203491    5.269781   18.565365    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812972    5.269389   18.566529    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129607    6.042573   20.662768    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509185    6.069218   20.658759    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512517   -0.025470   10.024891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.854955    2.246328    9.964731    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.113051    3.017471   12.118724    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818223    0.773922   12.118340    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133301    1.510134   14.270799    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439526    3.772941   14.254724    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508837   -0.005088   16.412842    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819465    2.263186   16.410731    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.108336    3.025771   18.566528    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803933    0.765694   18.565362    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149112    1.496737   20.658757    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436245    3.779424   20.662769    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.150960    4.546132   10.025314    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439122    5.289856   12.147451    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751202    6.047386   14.255724    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130371    4.534249   16.413375    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434738    5.287328   18.540974    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.741737    6.041911   20.661523    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.910979    2.221882   22.628867    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.185900    3.695939    8.051916    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:34:54 -4204.429772
iter:   2 14:35:39 -4188.565925  -1.01  -1.16
iter:   3 14:36:25 -4180.307363  -1.14  -1.25
iter:   4 14:37:11 -4167.874363  -1.17  -1.32
iter:   5 14:37:55 -4164.639371  -1.79  -1.56
iter:   6 14:38:33 -4166.967731  -2.03  -1.71
iter:   7 14:39:19 -4172.364994  -1.76  -1.70
iter:   8 14:40:07 -4167.138852  -1.27  -1.70
iter:   9 14:40:54 -4162.630885  -2.26  -1.89
iter:  10 14:41:40 -4162.435187  -3.04  -2.37
iter:  11 14:42:26 -4162.403632c -2.75  -2.54
iter:  12 14:43:14 -4162.355796c -3.92  -2.79
iter:  13 14:44:01 -4162.326459c -4.02  -2.95
iter:  14 14:44:48 -4162.324034c -4.29  -3.03
iter:  15 14:45:34 -4162.324769c -4.75  -3.07
iter:  16 14:46:22 -4162.321220c -4.77  -3.10
iter:  17 14:47:09 -4162.320825c -5.40  -3.16
iter:  18 14:47:56 -4162.317660c -4.84  -3.20
iter:  19 14:48:42 -4162.317386c -6.01  -3.69
iter:  20 14:49:30 -4162.317015c -5.81  -3.75
iter:  21 14:50:17 -4162.316995c -6.31  -3.89
iter:  22 14:51:03 -4162.316811c -6.39  -3.97
iter:  23 14:51:50 -4162.316801c -7.10  -4.30c
iter:  24 14:52:37 -4162.316811c -7.20  -4.40c
iter:  25 14:53:25 -4162.316824c -7.51c -4.51c

Converged after 25 iterations.

Dipole moment: (-6.389342, 2.039891, 0.002785) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2456268.298212)

Kinetic:       +390.779721
Potential:     -435.891588
External:        +0.000000
XC:            -4116.159964
Entropy (-ST):   -0.539410
Local:           -0.775288
--------------------------
Free energy:   -4162.586529
Extrapolated:  -4162.316824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.10030    1.15464
  0   303      0.17922    0.76575
  0   304      0.23974    0.50601
  0   305      0.42228    0.10352

  1   302     -0.47205    1.99523
  1   303     -0.25325    1.95822
  1   304     -0.14371    1.88004
  1   305      0.12123    1.05122


Fermi level: 0.13148

No gap

Forces in eV/Ang:
  0 Cu   -0.00034   -0.01032    0.01135
  1 Cu    0.21879   -0.22718    0.04177
  2 Cu   -0.00809    0.17092    0.02135
  3 Cu   -0.16514   -0.08298    0.03949
  4 Cu   -0.06345    0.02161    0.08987
  5 Cu    0.01596    0.00331   -0.01844
  6 Cu   -0.02634    0.01291   -0.10062
  7 Cu   -0.01503    0.04697   -0.03256
  8 Cu   -0.00872    0.01004   -0.01326
  9 Cu   -0.00299   -0.00026   -0.01553
 10 Cu    0.02797    0.00316    0.02699
 11 Cu    0.00507   -0.01013   -0.00680
 12 Cu    0.00626    0.00021    0.03490
 13 Cu    0.00125    0.00029    0.01956
 14 Cu   -0.00053    0.00049   -0.06734
 15 Cu    0.00044   -0.00794   -0.06724
 16 Cu   -0.09590   -0.04710   -0.06296
 17 Cu   -0.09901    0.05759    0.08358
 18 Cu    0.02879   -0.01796    0.10536
 19 Cu    0.03465    0.00319    0.01197
 20 Cu   -0.25893    0.12555    0.02143
 21 Cu   -0.22939    0.16955    0.00229
 22 Cu    0.17251    0.09338    0.01069
 23 Cu    0.07650   -0.04543   -0.17241
 24 Cu    0.24405   -0.11063   -0.02690
 25 Cu   -0.09455    0.06732   -0.13954
 26 Cu   -0.05599    0.03634    0.08287
 27 Cu   -0.03241   -0.00524   -0.01370
 28 Cu   -0.00851    0.00124   -0.03298
 29 Cu    0.00975   -0.01252    0.02402
 30 Cu    0.00743   -0.00878    0.01824
 31 Cu    0.01409   -0.00726    0.00830
 32 Cu   -0.00688    0.10347   -0.05441
 33 Cu    0.01569   -0.04003    0.02196
 34 Cu   -0.01012   -0.00134   -0.00870
 35 Cu    0.00744   -0.20130    0.00156
 36 Cu    0.00834    0.17357   -0.00437
 37 Cu   -0.05769    0.04055    0.17845
 38 Cu    0.09015    0.04693    0.05681
 39 Cu    0.00129   -0.09530    0.05375
 40 Cu   -0.01400    0.00719   -0.00943
 41 Cu    0.00105    0.00673    0.06409
 42 Cu   -0.00881    0.01305   -0.02551
 43 Cu   -0.00528    0.00910    0.00699
 44 Cu    0.06754   -0.02847   -0.09227
 45 Cu    0.05987   -0.04010   -0.09276
 46 Cu    0.13931   -0.08134    0.10834
 47 Cu    0.16019    0.09262   -0.04274
 48 Cu   -0.15565   -0.09238   -0.01960
 49 Cu    0.08987   -0.05385   -0.07475
 50 Cu    0.00158   -0.00037    0.06379
 51 Cu   -0.02693   -0.00316   -0.02371
 52 Cu   -0.01223   -0.00053    0.02201
 53 Cu    0.00307   -0.19170   -0.03604
 54 Cl   -0.07430    0.03658   -0.00861
 55 Cl    0.02561    0.06973   -0.00005

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                        CCl   Cu     Cu       
                   Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
                Cu    Cu    Cu                
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                Cu    Cu    Cu                
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu                   
       Cu     Cu   CCu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.892036    0.000139   10.021985    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191875    2.224992    9.966376    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279143    0.018896   10.024233    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568948    2.255999   10.024797    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.907005    3.020107   12.126154    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588539    0.756734   12.140814    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510536    3.024497   12.114859    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207202    0.779021   12.113911    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512719    1.510242   14.271457    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822744    3.779438   14.272728    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894122    1.509801   14.272950    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202752    3.779544   14.272103    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896718   -0.004904   16.432422    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198796    2.264309   16.411191    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270439   -0.003606   16.421188    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582236    2.270024   16.422207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899094    3.021552   18.558683    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572670    0.759632   18.544531    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511407    3.018726   18.569243    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217037    0.766447   18.566175    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484561    1.482675   20.721216    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828776    3.812961   20.721820    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.888007    1.506941   20.659405    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.174481    3.792825   20.701831    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.535686    4.562585    9.962034    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863187    4.553689   10.010937    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212163    5.281685   12.126625    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804901    5.277110   12.117352    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124784    6.048789   14.251426    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513851    6.047594   14.273198    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508864    4.533624   16.412555    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889834    4.532875   16.413674    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202803    5.280128   18.559924    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814541    5.265386   18.568725    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128595    6.042439   20.661898    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509929    6.049088   20.658915    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.513351   -0.008113   10.024454    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.849186    2.250383    9.982576    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122066    3.022164   12.124405    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818352    0.764392   12.123715    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131901    1.510853   14.269856    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439631    3.773614   14.261133    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507956   -0.003783   16.410291    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818937    2.264096   16.411430    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115090    3.022924   18.557301    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809920    0.761684   18.556086    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.163043    1.488603   20.669591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.452264    3.788686   20.658495    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.135395    4.536894   10.023354    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448109    5.284471   12.139976    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751360    6.047349   14.262103    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127678    4.533933   16.411004    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433515    5.287275   18.543175    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742044    6.022741   20.657919    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.903549    2.225540   22.628006    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.188461    3.702912    8.051910    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:54:38 -4162.507561  -2.48
iter:   2 14:55:27 -4162.447504  -3.87  -2.75
iter:   3 14:56:16 -4162.440220c -3.91  -2.84
iter:   4 14:57:06 -4162.393199c -3.54  -2.84
iter:   5 14:57:53 -4162.392127c -4.44  -3.22
iter:   6 14:58:42 -4162.387626c -3.92  -3.36
iter:   7 14:59:31 -4162.386629c -5.51  -3.69
iter:   8 15:00:20 -4162.383817c -4.67  -3.76
iter:   9 15:01:08 -4162.383749c -5.86  -4.01c
iter:  10 15:01:57 -4162.383534c -5.81  -4.15c
iter:  11 15:02:47 -4162.383599c -6.21  -4.29c
iter:  12 15:03:35 -4162.383557c -6.93  -4.44c
iter:  13 15:04:24 -4162.383542c -6.98  -4.54c
iter:  14 15:05:14 -4162.383524c -6.67  -4.55c
iter:  15 15:06:03 -4162.383514c -7.84c -4.77c

Converged after 15 iterations.

Dipole moment: (-6.501177, 0.560895, 0.002929) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2456268.298212)

Kinetic:       +387.733719
Potential:     -433.137965
External:        +0.000000
XC:            -4115.975095
Entropy (-ST):   -0.539091
Local:           -0.734627
--------------------------
Free energy:   -4162.653059
Extrapolated:  -4162.383514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.09423    1.15200
  0   303      0.17393    0.75951
  0   304      0.23569    0.49642
  0   305      0.41628    0.10292

  1   302     -0.47885    1.99523
  1   303     -0.26039    1.95843
  1   304     -0.14700    1.87625
  1   305      0.11302    1.05917


Fermi level: 0.12487

No gap

Forces in eV/Ang:
  0 Cu   -0.00486   -0.01325    0.00115
  1 Cu    0.07213   -0.06539   -0.00509
  2 Cu    0.00059    0.03694    0.01983
  3 Cu   -0.03521   -0.01903    0.02872
  4 Cu   -0.02055    0.01648    0.00365
  5 Cu    0.01274   -0.00489    0.01676
  6 Cu   -0.01494    0.01464   -0.02373
  7 Cu   -0.00929    0.00413    0.01239
  8 Cu   -0.00564    0.01234   -0.01818
  9 Cu   -0.01047   -0.00277   -0.02003
 10 Cu    0.01288   -0.01020    0.01373
 11 Cu    0.01314   -0.00761    0.00170
 12 Cu   -0.00430    0.00254    0.04617
 13 Cu    0.01055    0.00323    0.02234
 14 Cu    0.01453    0.00754   -0.04754
 15 Cu   -0.00049   -0.02092   -0.04906
 16 Cu   -0.03654   -0.01933   -0.06814
 17 Cu   -0.02562    0.01396    0.05928
 18 Cu    0.01761   -0.01341    0.02717
 19 Cu    0.01182   -0.00774   -0.00829
 20 Cu   -0.07400    0.04396    0.02795
 21 Cu   -0.07128    0.04218    0.01753
 22 Cu    0.06018    0.02609    0.00773
 23 Cu    0.04040   -0.02534   -0.12563
 24 Cu    0.07377   -0.04731   -0.03120
 25 Cu   -0.02024    0.00925   -0.10937
 26 Cu   -0.01842    0.00756   -0.00146
 27 Cu   -0.01123    0.00480    0.00694
 28 Cu    0.00255   -0.00124   -0.04599
 29 Cu    0.01355   -0.00054    0.01313
 30 Cu    0.00445   -0.01259    0.02037
 31 Cu    0.00273   -0.00160    0.01127
 32 Cu   -0.00276    0.03900   -0.06527
 33 Cu    0.01079   -0.00888   -0.00891
 34 Cu   -0.00330    0.00122    0.00230
 35 Cu    0.00757   -0.06692    0.00299
 36 Cu    0.00511    0.04461   -0.00240
 37 Cu   -0.03439    0.02221    0.13060
 38 Cu    0.03541    0.02107    0.06783
 39 Cu    0.00222   -0.03824    0.06472
 40 Cu   -0.00346    0.00254   -0.01363
 41 Cu   -0.00016    0.01989    0.04598
 42 Cu   -0.01368   -0.00038   -0.01508
 43 Cu   -0.01312    0.00807   -0.00240
 44 Cu    0.01848   -0.01319   -0.00331
 45 Cu    0.01726   -0.00902   -0.00135
 46 Cu    0.04272   -0.02568    0.09422
 47 Cu    0.03484    0.02004   -0.02917
 48 Cu   -0.04834   -0.02601   -0.01099
 49 Cu    0.02780   -0.01658   -0.06031
 50 Cu   -0.01334   -0.00736    0.04349
 51 Cu   -0.01161    0.00995   -0.01313
 52 Cu   -0.01412    0.00572   -0.01701
 53 Cu   -0.00122   -0.04184   -0.02515
 54 Cl   -0.06217    0.03081   -0.09903
 55 Cl    0.01556    0.05374    0.10419

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                        CCl   Cu     Cu       
                   Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                      Cu                      
               Cu           Cu                
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                Cu           Cu               
                      Cu                      
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu                   
       Cu     Cu   CCu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.891262   -0.002146   10.022374    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.207281    2.210499    9.966333    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279089    0.027861   10.027761    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.560363    2.251473   10.030062    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.902595    3.023108   12.128371    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590847    0.756020   12.143130    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507691    3.027049   12.109268    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205458    0.780532   12.115278    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511667    1.512378   14.268338    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821033    3.778994   14.269275    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896671    1.508245   14.275616    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204924    3.778154   14.272248    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896152   -0.004498   16.440365    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200489    2.264825   16.415083    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272729   -0.002404   16.412437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582167    2.266569   16.413217    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891562    3.017633   18.546752    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.566809    0.762892   18.555437    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514719    3.016276   18.575465    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.219540    0.765281   18.565082    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.468125    1.491922   20.726030    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.813310    3.822730   20.724636    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.900680    1.512774   20.660823    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.182271    3.787986   20.678804    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.551814    4.553079    9.956606    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.858259    4.556381    9.991083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208227    5.283545   12.127906    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802532    5.277774   12.118201    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125032    6.048616   14.243548    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516173    6.047280   14.275715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509705    4.531472   16.416112    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890523    4.532489   16.415609    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202240    5.288189   18.548603    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816534    5.263251   18.567716    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127888    6.042608   20.662104    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.511262    6.034824   20.659416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514312    0.002113   10.023995    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.842690    2.254637   10.006499    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129315    3.026354   12.136174    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818728    0.756602   12.134939    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131098    1.511387   14.267527    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439624    3.776883   14.269578    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505631   -0.003605   16.407440    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816763    2.265539   16.411177    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119247    3.020318   18.555094    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.813744    0.759525   18.554180    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.172346    1.483054   20.686478    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.460700    3.793548   20.653098    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.124904    4.531091   10.021257    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.454149    5.280864   12.129068    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749278    6.046178   14.270149    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125349    4.535450   16.408493    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431058    5.288171   18.540885    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.741907    6.012622   20.653282    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.892355    2.231082   22.612179    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.191390    3.712689    8.068396    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:07:16 -4162.452810  -2.73
iter:   2 15:08:05 -4162.428000  -4.12  -2.91
iter:   3 15:08:54 -4162.421843c -4.20  -3.02
iter:   4 15:09:40 -4162.413730c -4.08  -3.07
iter:   5 15:10:22 -4162.409274c -4.61  -3.24
iter:   6 15:11:09 -4162.407147c -4.30  -3.47
iter:   7 15:11:58 -4162.407206c -5.67  -3.76
iter:   8 15:12:47 -4162.405572c -4.96  -3.84
iter:   9 15:13:31 -4162.405552c -6.42  -4.13c
iter:  10 15:14:20 -4162.405478c -6.33  -4.25c
iter:  11 15:15:10 -4162.405484c -7.02  -4.27c
iter:  12 15:15:59 -4162.405415c -6.35  -4.29c
iter:  13 15:16:46 -4162.405402c -7.19  -4.59c
iter:  14 15:17:34 -4162.405403c -7.51c -4.68c

Converged after 14 iterations.

Dipole moment: (-6.696947, -0.320914, 0.001823) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2456268.298212)

Kinetic:       +388.523141
Potential:     -433.788871
External:        +0.000000
XC:            -4116.145514
Entropy (-ST):   -0.539308
Local:           -0.724505
--------------------------
Free energy:   -4162.675057
Extrapolated:  -4162.405403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.10778    1.15039
  0   303      0.18670    0.76157
  0   304      0.25222    0.48412
  0   305      0.43021    0.10222

  1   302     -0.46145    1.99503
  1   303     -0.25014    1.95962
  1   304     -0.13039    1.87224
  1   305      0.12451    1.06775


Fermi level: 0.13808

No gap

Forces in eV/Ang:
  0 Cu   -0.00440   -0.00493    0.00349
  1 Cu   -0.02847    0.00313    0.00763
  2 Cu   -0.00225   -0.02751    0.02417
  3 Cu    0.02443    0.01467    0.02650
  4 Cu    0.01145    0.00770   -0.02885
  5 Cu    0.00298   -0.00364    0.02049
  6 Cu   -0.01071    0.00920    0.02827
  7 Cu    0.00006   -0.00518    0.00869
  8 Cu   -0.00230    0.00589   -0.00016
  9 Cu   -0.00704    0.00123   -0.00011
 10 Cu    0.00385   -0.00354    0.00688
 11 Cu    0.00230    0.00146    0.00568
 12 Cu   -0.00436    0.00159    0.02434
 13 Cu    0.00754   -0.00050    0.00206
 14 Cu    0.00787    0.01195   -0.00688
 15 Cu   -0.00757   -0.01411   -0.00928
 16 Cu    0.00172   -0.00212   -0.04081
 17 Cu    0.00720   -0.00526    0.02735
 18 Cu    0.01005   -0.00833   -0.02752
 19 Cu    0.00305   -0.00116    0.00207
 20 Cu    0.02446   -0.02634    0.00088
 21 Cu    0.03574   -0.01143   -0.00471
 22 Cu   -0.02580   -0.00864   -0.00623
 23 Cu   -0.01465    0.00728   -0.08003
 24 Cu   -0.01512    0.01495   -0.00002
 25 Cu   -0.00462   -0.00466   -0.04344
 26 Cu    0.00291   -0.01024   -0.03314
 27 Cu   -0.00309   -0.00126   -0.00299
 28 Cu    0.00478   -0.00314   -0.02433
 29 Cu    0.00655   -0.00129    0.00682
 30 Cu    0.00244   -0.00608    0.00126
 31 Cu   -0.00194    0.00013   -0.00111
 32 Cu   -0.00001   -0.00222   -0.04140
 33 Cu    0.00072   -0.00246   -0.00310
 34 Cu    0.00448   -0.00155   -0.00130
 35 Cu   -0.00648    0.02645   -0.00721
 36 Cu    0.01130   -0.03662    0.00819
 37 Cu    0.01090   -0.00936    0.08219
 38 Cu   -0.00040    0.00330    0.04249
 39 Cu    0.00163   -0.00046    0.04062
 40 Cu    0.00135    0.00025   -0.00024
 41 Cu    0.00646    0.01482    0.00965
 42 Cu   -0.00693    0.00071   -0.00799
 43 Cu   -0.00236   -0.00112   -0.00478
 44 Cu   -0.01222   -0.00680    0.02871
 45 Cu   -0.00383    0.01134    0.03121
 46 Cu    0.01238   -0.00828    0.03535
 47 Cu   -0.02091   -0.02131   -0.02613
 48 Cu    0.02985    0.00557    0.00518
 49 Cu    0.00013   -0.00008   -0.03403
 50 Cu   -0.00844   -0.01182    0.00537
 51 Cu   -0.00412    0.00402   -0.00724
 52 Cu   -0.00494    0.00307   -0.02286
 53 Cu    0.00572    0.02873   -0.02419
 54 Cl   -0.04493    0.02130   -0.03080
 55 Cl    0.00178    0.04759    0.03689

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                        CCl   Cu     Cu       
                   Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                      Cu                      
               Cu           Cu                
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                Cu           Cu               
                      Cu                      
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu                   
       Cu     Cu   CCu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.890637   -0.003126   10.022951    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.208033    2.206768    9.967649    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278735    0.027430   10.031297    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.560534    2.251817   10.034276    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.902764    3.024621   12.126115    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591653    0.755530   12.145679    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.505793    3.028597   12.110917    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205094    0.780575   12.116163    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511173    1.513450   14.267789    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819948    3.779082   14.268667    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897732    1.507657   14.277042    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205525    3.778050   14.272875    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895624   -0.004255   16.444619    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201614    2.264834   16.416019    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273952   -0.000824   16.409833    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581262    2.264371   16.410300    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889853    3.016413   18.539752    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565935    0.763254   18.560911    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.516622    3.014795   18.574032    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220565    0.765026   18.565307    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.466367    1.491215   20.726962    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.813310    3.824299   20.724459    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.900941    1.513418   20.660370    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.182283    3.787783   20.664639    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.554495    4.552546    9.955644    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.856143    4.556838    9.981999    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207515    5.282925   12.124951    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801541    5.277657   12.117818    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125548    6.048234   14.239322    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517345    6.046963   14.277085    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510176    4.530388   16.416898    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890519    4.532383   16.415806    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202099    5.289980   18.541695    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817030    5.262289   18.567436    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128229    6.042433   20.661890    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510736    6.034152   20.658639    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515860    0.000787   10.024867    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.842585    2.254469   10.021096    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131087    3.027747   12.143293    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818983    0.754608   12.141734    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131017    1.511556   14.267108    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440401    3.779129   14.272438    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504422   -0.003368   16.405873    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816153    2.265680   16.410646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118994    3.018894   18.557311    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814370    0.760201   18.556728    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.176386    1.480555   20.693911    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.460880    3.792553   20.648879    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125570    4.530097   10.021410    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.455827    5.279860   12.122887    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748025    6.044620   14.272447    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124294    4.536091   16.407076    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.430035    5.288645   18.538093    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742599    6.012846   20.649457    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.884846    2.234685   22.606409    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.192230    3.720287    8.074887    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:18:49 -4162.425425  -3.56
iter:   2 15:19:36 -4162.413492  -4.52  -3.15
iter:   3 15:20:24 -4162.412667c -5.48  -3.48
iter:   4 15:21:11 -4162.413138c -5.39  -3.53
iter:   5 15:22:00 -4162.411671c -4.92  -3.52
iter:   6 15:22:48 -4162.411137c -5.59  -3.96
iter:   7 15:23:34 -4162.411253c -5.97  -4.10c
iter:   8 15:24:22 -4162.411203c -7.29  -4.22c
iter:   9 15:25:09 -4162.411127c -6.23  -4.32c
iter:  10 15:25:57 -4162.411131c -7.43c -4.61c

Converged after 10 iterations.

Dipole moment: (-6.639910, -0.348304, -0.000153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2456268.298212)

Kinetic:       +388.726559
Potential:     -433.909153
External:        +0.000000
XC:            -4116.239085
Entropy (-ST):   -0.539038
Local:           -0.719933
--------------------------
Free energy:   -4162.680649
Extrapolated:  -4162.411131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.11149    1.15479
  0   303      0.19053    0.76533
  0   304      0.25843    0.47832
  0   305      0.43434    0.10270

  1   302     -0.45461    1.99492
  1   303     -0.24609    1.95985
  1   304     -0.12506    1.87139
  1   305      0.13024    1.06226


Fermi level: 0.14270

No gap

Forces in eV/Ang:
  0 Cu   -0.00189    0.00057    0.00344
  1 Cu   -0.03048    0.01678    0.00479
  2 Cu    0.00099   -0.02135    0.02082
  3 Cu    0.02183    0.00818    0.01954
  4 Cu    0.01254    0.00681   -0.01192
  5 Cu    0.00095   -0.00276    0.01635
  6 Cu   -0.00876    0.00540    0.03255
  7 Cu    0.00256   -0.00466    0.00492
  8 Cu   -0.00248   -0.00025    0.01252
  9 Cu   -0.00244    0.00450    0.01309
 10 Cu    0.00111    0.00184    0.00274
 11 Cu   -0.00416    0.00481    0.00199
 12 Cu   -0.00061   -0.00016    0.00906
 13 Cu    0.00232   -0.00432   -0.00952
 14 Cu   -0.00161    0.00768    0.01256
 15 Cu   -0.00801   -0.00347    0.01194
 16 Cu    0.00359   -0.00277   -0.02137
 17 Cu    0.00592   -0.00442   -0.00141
 18 Cu    0.00709   -0.00582   -0.02883
 19 Cu    0.00067    0.00134    0.00521
 20 Cu    0.03076   -0.02689   -0.00703
 21 Cu    0.03811   -0.01595   -0.01008
 22 Cu   -0.02330   -0.00850   -0.00339
 23 Cu   -0.01745    0.00980   -0.04244
 24 Cu   -0.02206    0.01492    0.00849
 25 Cu    0.00350   -0.00934   -0.01521
 26 Cu    0.00185   -0.01058   -0.01562
 27 Cu   -0.00072   -0.00308   -0.00283
 28 Cu    0.00170   -0.00176   -0.00891
 29 Cu    0.00056   -0.00252    0.00238
 30 Cu    0.00248   -0.00010   -0.00942
 31 Cu   -0.00373    0.00153   -0.01047
 32 Cu    0.00167   -0.00301   -0.02207
 33 Cu   -0.00187   -0.00134    0.00153
 34 Cu    0.00576   -0.00353   -0.00034
 35 Cu   -0.00483    0.02325   -0.00346
 36 Cu    0.00597   -0.02597    0.00678
 37 Cu    0.01384   -0.01295    0.04388
 38 Cu   -0.00154    0.00267    0.02524
 39 Cu    0.00012   -0.00002    0.02409
 40 Cu    0.00345   -0.00154    0.01226
 41 Cu    0.00718    0.00407   -0.00848
 42 Cu   -0.00111    0.00221   -0.00067
 43 Cu    0.00404   -0.00462    0.00081
 44 Cu   -0.01196   -0.00768    0.01360
 45 Cu   -0.00185    0.01135    0.01577
 46 Cu   -0.00455    0.00168    0.01667
 47 Cu   -0.01810   -0.01569   -0.01659
 48 Cu    0.02514    0.00354    0.00663
 49 Cu    0.00162   -0.00115   -0.00359
 50 Cu    0.00047   -0.00764   -0.01094
 51 Cu   -0.00182   -0.00168   -0.00041
 52 Cu   -0.00160    0.00132   -0.01550
 53 Cu    0.00297    0.02330   -0.01579
 54 Cl   -0.03196    0.01553   -0.00089
 55 Cl    0.00548    0.02482    0.00130

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                        CCl   Cu     Cu       
                   Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                      Cu                      
               Cu           Cu                
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                Cu    Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu                   
       Cu     Cu   CCu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.890064   -0.003515   10.023833    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.205059    2.206367    9.969182    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278742    0.025066   10.036400    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.562955    2.252616   10.039571    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.904405    3.026587   12.123979    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592292    0.754874   12.149365    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.503337    3.030249   12.116258    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205246    0.780144   12.117168    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510471    1.513918   14.269580    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819069    3.779878   14.270509    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898570    1.507737   14.278282    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205123    3.778730   14.273390    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895361   -0.004184   16.448182    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202472    2.264104   16.414957    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274167    0.001095   16.410354    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579563    2.262838   16.410600    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888958    3.015044   18.532770    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565777    0.763120   18.563480    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.518823    3.013064   18.569476    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.221354    0.765145   18.566322    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.468761    1.487508   20.726392    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.817798    3.823556   20.722778    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.898642    1.513009   20.659764    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.180083    3.788917   20.650417    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.553818    4.553832    9.956395    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.855235    4.555904    9.974560    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207064    5.281188   12.121849    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800773    5.277075   12.117149    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125968    6.047801   14.235810    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517994    6.046323   14.278218    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510851    4.529863   16.415781    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889986    4.532553   16.414174    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202276    5.291076   18.534704    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817057    5.261384   18.567708    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129252    6.041755   20.661714    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509830    6.036047   20.657815    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.517507   -0.002602   10.026289    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.844304    2.252601   10.035793    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132312    3.029167   12.150945    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819112    0.752978   12.149034    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131469    1.511411   14.268957    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441920    3.780766   14.272682    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503672   -0.002810   16.404952    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816530    2.265040   16.410651    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117443    3.016778   18.559716    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814814    0.762052   18.559632    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.178225    1.479259   20.700733    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.459188    3.790302   20.644074    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128703    4.529528   10.022398    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.457518    5.278816   12.119269    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747616    6.042717   14.272056    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123351    4.536053   16.406276    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.429229    5.289069   18.534503    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.743358    6.015299   20.644999    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.875801    2.239074   22.603590    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.193769    3.728008    8.077986    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:27:09 -4162.491510  -3.31
iter:   2 15:27:57 -4162.457853  -3.75  -2.79
iter:   3 15:28:45 -4162.429815c -4.27  -2.93
iter:   4 15:29:33 -4162.416861c -5.15  -3.16
iter:   5 15:30:19 -4162.416243c -4.64  -3.49
iter:   6 15:31:07 -4162.415700c -5.75  -3.86
iter:   7 15:31:55 -4162.415586c -5.52  -3.95
iter:   8 15:32:42 -4162.415515c -7.10  -4.17c
iter:   9 15:33:29 -4162.415520c -5.79  -4.23c
iter:  10 15:34:17 -4162.415488c -7.40  -4.41c
iter:  11 15:35:05 -4162.415492c -6.65  -4.51c
iter:  12 15:35:51 -4162.415485c -8.00c -4.86c

Converged after 12 iterations.

Dipole moment: (-6.557139, -0.250310, 0.000578) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2456268.298212)

Kinetic:       +389.374588
Potential:     -434.426322
External:        +0.000000
XC:            -4116.373451
Entropy (-ST):   -0.538686
Local:           -0.720957
--------------------------
Free energy:   -4162.684828
Extrapolated:  -4162.415485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.11311    1.16220
  0   303      0.19288    0.76905
  0   304      0.26297    0.47323
  0   305      0.43651    0.10364

  1   302     -0.44988    1.99484
  1   303     -0.24303    1.95988
  1   304     -0.12241    1.87197
  1   305      0.13506    1.05384


Fermi level: 0.14584

No gap

Forces in eV/Ang:
  0 Cu    0.00413    0.00101    0.00584
  1 Cu   -0.00649    0.01144    0.00692
  2 Cu    0.00213   -0.00404    0.01537
  3 Cu    0.00407   -0.00270    0.01596
  4 Cu    0.00506   -0.00347    0.00347
  5 Cu   -0.00036    0.00115    0.00887
  6 Cu    0.00419   -0.00560    0.01898
  7 Cu    0.00452   -0.00103   -0.00264
  8 Cu    0.00135   -0.00282    0.00996
  9 Cu    0.00250    0.00162    0.01102
 10 Cu   -0.00376    0.00263   -0.00099
 11 Cu   -0.00433    0.00386    0.00071
 12 Cu    0.00160   -0.00160   -0.00312
 13 Cu   -0.00282   -0.00204   -0.01066
 14 Cu   -0.00634   -0.00188    0.00777
 15 Cu   -0.00200    0.00564    0.00846
 16 Cu    0.00502    0.00040   -0.00589
 17 Cu    0.00183   -0.00255   -0.00640
 18 Cu   -0.00496    0.00249   -0.01712
 19 Cu   -0.00030    0.00246    0.00575
 20 Cu    0.01101   -0.00718   -0.01036
 21 Cu    0.01084   -0.00801   -0.01226
 22 Cu   -0.00336   -0.00357   -0.00683
 23 Cu   -0.00323    0.00161   -0.02496
 24 Cu   -0.00615    0.00065    0.01148
 25 Cu    0.00466   -0.00628   -0.00440
 26 Cu    0.00335   -0.00269    0.00150
 27 Cu    0.00222   -0.00475   -0.00404
 28 Cu    0.00002   -0.00103    0.00280
 29 Cu   -0.00318    0.00181   -0.00087
 30 Cu   -0.00097    0.00298   -0.00983
 31 Cu   -0.00380    0.00178   -0.01477
 32 Cu    0.00113   -0.00587   -0.00607
 33 Cu   -0.00305   -0.00242    0.00434
 34 Cu    0.00243   -0.00315   -0.00558
 35 Cu    0.00121    0.00267   -0.00727
 36 Cu   -0.00174   -0.00162    0.00741
 37 Cu    0.00392   -0.00579    0.02515
 38 Cu   -0.00488   -0.00252    0.00737
 39 Cu   -0.00140    0.00544    0.00769
 40 Cu    0.00390   -0.00185    0.01647
 41 Cu    0.00243   -0.00514   -0.00703
 42 Cu    0.00274   -0.00206    0.00151
 43 Cu    0.00368   -0.00305    0.00074
 44 Cu   -0.00201   -0.00142   -0.00253
 45 Cu   -0.00054    0.00044   -0.00129
 46 Cu   -0.00922    0.00453    0.00707
 47 Cu   -0.00104   -0.00230   -0.01527
 48 Cu    0.00403   -0.00303    0.00750
 49 Cu    0.00004   -0.00067    0.00600
 50 Cu    0.00590    0.00071   -0.00722
 51 Cu    0.00291   -0.00272    0.00186
 52 Cu    0.00227   -0.00247   -0.00721
 53 Cu    0.00065    0.00075   -0.01456
 54 Cl   -0.02732    0.01270    0.01127
 55 Cl    0.00372    0.02501   -0.00654

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                        CCl   Cu     Cu       
                   Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu    Cu                
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                Cu    Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu                   
       Cu     Cu   CCu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.890355   -0.003803   10.025401    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.203390    2.206718    9.971408    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279033    0.023620   10.042322    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.564399    2.252366   10.045895    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905887    3.027341   12.123281    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592785    0.754645   12.153215    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502399    3.030469   12.122127    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205956    0.779864   12.117378    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510230    1.513945   14.271934    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818810    3.780541   14.273045    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898640    1.508067   14.279095    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204376    3.779646   14.273879    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895396   -0.004366   16.450473    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202670    2.263421   16.412937    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273487    0.002035   16.411081    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578226    2.262529   16.411273    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888722    3.014046   18.526594    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565556    0.762851   18.565114    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519525    3.012279   18.564373    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.221997    0.765541   18.567820    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.470662    1.484790   20.724693    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821076    3.822614   20.719917    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.897605    1.512607   20.658263    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.178809    3.789492   20.635612    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.553733    4.554031    9.958345    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.854937    4.554618    9.967678    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207104    5.279870   12.120175    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800486    5.275969   12.116070    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126274    6.047337   14.233498    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518069    6.046244   14.278984    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511134    4.529835   16.413839    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889109    4.532901   16.410952    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202502    5.291304   18.528538    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816720    5.260235   18.568522    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130194    6.040855   20.660622    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509555    6.036611   20.656030    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.518335   -0.004247   10.028400    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.845510    2.250856   10.050978    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132729    3.029866   12.157710    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818995    0.752399   12.155601    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132301    1.511080   14.272518    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443219    3.781212   14.272485    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503466   -0.002834   16.404347    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817149    2.264292   16.410676    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116511    3.015129   18.560695    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.815240    0.763033   18.561137    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.178744    1.478671   20.707330    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.458673    3.788889   20.638096    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.130524    4.528255   10.024107    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.458949    5.277833   12.116935    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748128    6.041588   14.271401    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123093    4.535736   16.405833    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.428943    5.288967   18.530943    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.743965    6.016117   20.639417    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.864849    2.244287   22.602534    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.195433    3.737895    8.080148    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:37:04 -4162.509039  -3.30
iter:   2 15:37:52 -4162.423998  -3.71  -2.74
iter:   3 15:38:40 -4162.425125c -4.76  -3.33
iter:   4 15:39:49 -4162.418623c -5.32  -3.29
iter:   5 15:40:50 -4162.417942c -4.84  -3.52
iter:   6 15:41:38 -4162.417647c -5.79  -3.89
iter:   7 15:42:25 -4162.417604c -5.72  -3.96
iter:   8 15:43:14 -4162.417535c -7.12  -4.23c
iter:   9 15:44:01 -4162.417544c -5.83  -4.27c
iter:  10 15:44:48 -4162.417562c -6.84  -4.33c
iter:  11 15:45:36 -4162.417549c -7.62c -4.42c

Converged after 11 iterations.

Dipole moment: (-6.465831, -0.190384, -0.000342) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2456268.298212)

Kinetic:       +389.892927
Potential:     -434.806600
External:        +0.000000
XC:            -4116.518531
Entropy (-ST):   -0.538275
Local:           -0.716207
--------------------------
Free energy:   -4162.686686
Extrapolated:  -4162.417549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.11351    1.17264
  0   303      0.19458    0.77308
  0   304      0.26703    0.46780
  0   305      0.43772    0.10497

  1   302     -0.44614    1.99478
  1   303     -0.24033    1.95982
  1   304     -0.12021    1.87240
  1   305      0.13937    1.04510


Fermi level: 0.14839

No gap

Forces in eV/Ang:
  0 Cu    0.00547    0.00246    0.00606
  1 Cu    0.01034    0.01159    0.00064
  2 Cu    0.00235    0.00675    0.00708
  3 Cu   -0.00619   -0.00835    0.00617
  4 Cu   -0.00059   -0.00715    0.01172
  5 Cu   -0.00061   -0.00006    0.00267
  6 Cu    0.00820   -0.00743    0.00813
  7 Cu    0.00166   -0.00141    0.00274
  8 Cu    0.00149   -0.00550    0.00762
  9 Cu    0.00553    0.00014    0.00783
 10 Cu   -0.00211   -0.00227    0.00033
 11 Cu    0.00075   -0.00108    0.00086
 12 Cu    0.00201   -0.00133   -0.01341
 13 Cu   -0.00615   -0.00157   -0.00789
 14 Cu   -0.00205   -0.00834    0.00144
 15 Cu    0.00652    0.00563    0.00263
 16 Cu    0.00407    0.00130    0.00384
 17 Cu    0.00111   -0.00158   -0.01128
 18 Cu   -0.00755    0.00414   -0.00828
 19 Cu   -0.00281   -0.00091   -0.00567
 20 Cu   -0.00145    0.00933   -0.00804
 21 Cu   -0.01008   -0.00527   -0.00661
 22 Cu    0.00495   -0.00015   -0.00576
 23 Cu    0.00761   -0.00504    0.00743
 24 Cu    0.00284   -0.00876    0.01024
 25 Cu    0.00263   -0.00028    0.01734
 26 Cu    0.00350    0.00210    0.01299
 27 Cu    0.00432   -0.00036    0.00638
 28 Cu   -0.00157    0.00118    0.01407
 29 Cu    0.00044    0.00344   -0.00005
 30 Cu   -0.00202    0.00520   -0.00676
 31 Cu   -0.00066   -0.00024   -0.00971
 32 Cu    0.00059   -0.00494    0.00389
 33 Cu   -0.00069    0.00162   -0.00488
 34 Cu    0.00021   -0.00204   -0.00698
 35 Cu    0.00227   -0.00609   -0.00566
 36 Cu   -0.00475    0.01179    0.00502
 37 Cu   -0.00451    0.00098   -0.00864
 38 Cu   -0.00292   -0.00520   -0.00281
 39 Cu    0.00064    0.00270   -0.00243
 40 Cu    0.00092   -0.00032    0.01279
 41 Cu   -0.00561   -0.00736   -0.00131
 42 Cu    0.00016   -0.00331    0.00142
 43 Cu   -0.00096    0.00045    0.00032
 44 Cu    0.00301    0.00277   -0.01104
 45 Cu   -0.00106   -0.00478   -0.01140
 46 Cu   -0.01190    0.00619   -0.00816
 47 Cu    0.00847    0.00437   -0.00534
 48 Cu   -0.00728   -0.00452    0.00670
 49 Cu   -0.00183    0.00075    0.01441
 50 Cu    0.00261    0.00818   -0.00003
 51 Cu    0.00280    0.00082    0.00130
 52 Cu    0.00270   -0.00274   -0.00128
 53 Cu    0.00013   -0.01133   -0.00541
 54 Cl   -0.02656    0.01308    0.00484
 55 Cl    0.01075    0.01184   -0.00676

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                        CCl   Cu     Cu       
                   Cu     Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                                              
               Cu     Cu    Cu                
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu    CCu   Cu     Cu       
       Cu     Cu   CCu    Cu    Cu            
                                              
               Cu   CCu    CCu   Cu           
                Cu    Cu     Cu               
                                              
           Cu   CCu    CCu   Cu               
                                              
            Cu    Cu     Cu                   
       Cu     Cu   CCu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.890925   -0.003577   10.026175    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.203816    2.208267    9.971692    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279301    0.023806   10.043708    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.564250    2.251669   10.047209    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.906123    3.026691   12.124172    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592756    0.754601   12.153973    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.503127    3.029751   12.123816    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206225    0.779614   12.117735    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510361    1.513391   14.272987    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819327    3.780635   14.274143    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898404    1.507867   14.279196    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204361    3.779660   14.274045    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895583   -0.004516   16.449369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202088    2.263183   16.411890    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273223    0.001333   16.411409    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578711    2.263041   16.411708    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889261    3.014135   18.526317    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565811    0.762563   18.564092    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.518828    3.012614   18.562743    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.221741    0.765491   18.567411    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.471189    1.485150   20.723653    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.820886    3.821699   20.718910    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.897633    1.512382   20.657484    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.179252    3.789153   20.634826    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.553591    4.553404    9.959647    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.855285    4.554348    9.968809    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207555    5.279852   12.121088    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800927    5.275813   12.116596    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126172    6.047395   14.234665    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518121    6.046591   14.279045    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510958    4.530357   16.412913    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888924    4.532925   16.409607    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202596    5.290664   18.528251    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816589    5.260323   18.568089    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130348    6.040549   20.659808    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509712    6.036460   20.655242    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.517973   -0.003620   10.029166    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.845330    2.250663   10.051678    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132339    3.029355   12.158167    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819050    0.752755   12.156076    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132507    1.511002   14.274209    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442815    3.780545   14.272243    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503459   -0.003180   16.404442    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817130    2.264234   16.410689    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116570    3.015253   18.559905    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.815078    0.762756   18.560374    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.177441    1.479323   20.707117    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.459169    3.788971   20.636908    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.130327    4.527820   10.025016    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.458786    5.277882   12.118165    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748426    6.042254   14.271226    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123374    4.535793   16.405931    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.429194    5.288687   18.530344    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744062    6.015439   20.638260    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.860998    2.246162   22.602908    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.196654    3.740170    8.079722    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:46:49 -4162.440432  -4.09
iter:   2 15:47:37 -4162.428675  -4.33  -3.12
iter:   3 15:48:24 -4162.421150c -4.92  -3.24
iter:   4 15:49:12 -4162.418367c -5.85  -3.53
iter:   5 15:49:59 -4162.418140c -5.86  -4.16c
iter:   6 15:50:46 -4162.418106c -6.45  -4.29c
iter:   7 15:51:33 -4162.418088c -7.13  -4.48c
iter:   8 15:52:22 -4162.418090c -8.36c -4.69c

Converged after 8 iterations.

Dipole moment: (-6.472140, -0.190242, 0.000606) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2456268.298212)

Kinetic:       +390.345868
Potential:     -435.199775
External:        +0.000000
XC:            -4116.576595
Entropy (-ST):   -0.538207
Local:           -0.718485
--------------------------
Free energy:   -4162.687193
Extrapolated:  -4162.418090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.11272    1.17227
  0   303      0.19380    0.77262
  0   304      0.26626    0.46744
  0   305      0.43651    0.10531

  1   302     -0.44738    1.99480
  1   303     -0.24070    1.95962
  1   304     -0.12090    1.87217
  1   305      0.13895    1.04283


Fermi level: 0.14752

No gap

Forces in eV/Ang:
  0 Cu    0.00385    0.00027    0.00044
  1 Cu    0.00408    0.00176    0.00337
  2 Cu   -0.00016   -0.00111    0.00128
  3 Cu   -0.00097   -0.00039    0.00182
  4 Cu    0.00017    0.00184    0.00364
  5 Cu   -0.00081   -0.00119   -0.00102
  6 Cu    0.00094   -0.00034    0.00126
  7 Cu    0.00175   -0.00009   -0.00027
  8 Cu    0.00134   -0.00013   -0.00149
  9 Cu    0.00061   -0.00114   -0.00179
 10 Cu    0.00065    0.00225   -0.00410
 11 Cu   -0.00005    0.00036   -0.00569
 12 Cu   -0.00108    0.00019   -0.00247
 13 Cu   -0.00020    0.00086    0.00000
 14 Cu   -0.00102   -0.00076    0.00211
 15 Cu    0.00005    0.00078    0.00270
 16 Cu   -0.00039   -0.00163    0.00179
 17 Cu   -0.00391    0.00154   -0.00068
 18 Cu    0.00080   -0.00121   -0.00380
 19 Cu   -0.00033   -0.00005   -0.00270
 20 Cu   -0.00528    0.00069   -0.00606
 21 Cu   -0.00424    0.00237   -0.00562
 22 Cu   -0.00217   -0.00271   -0.00101
 23 Cu    0.00455   -0.00366    0.00472
 24 Cu    0.00466   -0.00023    0.00711
 25 Cu   -0.00309    0.00344    0.00869
 26 Cu   -0.00132   -0.00287    0.00654
 27 Cu    0.00195   -0.00187    0.00257
 28 Cu    0.00171   -0.00135    0.00199
 29 Cu   -0.00213   -0.00230   -0.00423
 30 Cu   -0.00083   -0.00047   -0.00040
 31 Cu    0.00132   -0.00088   -0.00230
 32 Cu    0.00057    0.00064    0.00155
 33 Cu   -0.00043   -0.00055   -0.00218
 34 Cu   -0.00024   -0.00065   -0.00177
 35 Cu    0.00059    0.00229   -0.00119
 36 Cu   -0.00201    0.00113    0.00001
 37 Cu   -0.00235    0.00179   -0.00491
 38 Cu    0.00175   -0.00027   -0.00269
 39 Cu    0.00094   -0.00341   -0.00186
 40 Cu   -0.00142    0.00059    0.00153
 41 Cu    0.00052   -0.00098   -0.00421
 42 Cu    0.00266    0.00120    0.00271
 43 Cu   -0.00017   -0.00007    0.00418
 44 Cu    0.00042   -0.00270   -0.00373
 45 Cu    0.00197    0.00012   -0.00432
 46 Cu   -0.00048   -0.00061   -0.00473
 47 Cu    0.00213   -0.00083   -0.00214
 48 Cu    0.00025   -0.00075    0.00085
 49 Cu    0.00285   -0.00235    0.00375
 50 Cu    0.00144   -0.00047   -0.00331
 51 Cu   -0.00018   -0.00317    0.00196
 52 Cu    0.00105   -0.00112    0.00120
 53 Cu    0.00118   -0.00268   -0.00214
 54 Cl   -0.02364    0.00998    0.00434
 55 Cl   -0.00016    0.02685   -0.00261

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.692    25.692   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    118.491   118.491   2.4% ||
Hamiltonian:                                63.542     0.137   0.0% |
 Atomic:                                     1.173     0.135   0.0% |
  XC Correction:                             1.038     1.038   0.0% |
 Calculate atomic Hamiltonians:             10.338    10.338   0.2% |
 Communicate:                                2.243     2.243   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                49.604     6.656   0.1% |
  VdW-DF integral:                          42.948     1.399   0.0% |
   Convolution:                              2.819     2.819   0.1% |
   FFT:                                      1.235     1.235   0.0% |
   gather:                                  13.436    13.436   0.3% |
   hmm1:                                     0.749     0.749   0.0% |
   hmm2:                                     1.885     1.885   0.0% |
   iFFT:                                     1.383     1.383   0.0% |
   potential:                               14.093     0.143   0.0% |
    collect:                                 2.188     2.188   0.0% |
    p1:                                      6.359     6.359   0.1% |
    p2:                                      2.790     2.790   0.1% |
    sum:                                     2.614     2.614   0.1% |
   splines:                                  5.947     5.947   0.1% |
LCAO initialization:                       187.183     0.594   0.0% |
 LCAO eigensolver:                          14.299     0.001   0.0% |
  Blacs Orbital Layouts:                     0.676     0.001   0.0% |
   General diagonalize:                      0.669     0.669   0.0% |
   Redistribute coefs:                       0.005     0.005   0.0% |
   Send coefs to domains:                    0.003     0.003   0.0% |
  Calculate projections:                     0.007     0.007   0.0% |
  Distribute overlap matrix:                13.426     0.001   0.0% |
   Scalapack redistribute:                   0.011     0.011   0.0% |
   blocked summation:                       13.415    13.415   0.3% |
  Potential matrix:                          0.094     0.094   0.0% |
  SparseAtomicCorrection:                    0.009     0.009   0.0% |
  Sum over cells:                            0.086     0.086   0.0% |
 LCAO to grid:                             169.050   169.050   3.4% ||
 Set positions (LCAO WFS):                   3.239     0.010   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.425     0.425   0.0% |
  Scalapack redistribute:                    0.015     0.015   0.0% |
  blocked summation:                         2.638     2.638   0.1% |
  mktci:                                     0.148     0.148   0.0% |
PWDescriptor:                                1.279     1.279   0.0% |
Redistribute:                                0.008     0.008   0.0% |
SCF-cycle:                                4481.649   236.201   4.8% |-|
 Davidson:                                3207.804   767.523  15.5% |-----|
  Apply H:                                 382.456   376.831   7.6% |--|
   HMM T:                                    5.624     5.624   0.1% |
  Subspace diag:                           564.740     0.020   0.0% |
   calc_h_matrix:                          437.249    66.839   1.4% ||
    Apply H:                               370.410   364.868   7.4% |--|
     HMM T:                                  5.542     5.542   0.1% |
   diagonalize:                             15.533    15.533   0.3% |
   rotate_psi:                             111.937   111.937   2.3% ||
  calc. matrices:                         1189.295   445.563   9.0% |---|
   Apply H:                                743.733   732.637  14.8% |-----|
    HMM T:                                  11.095    11.095   0.2% |
  diagonalize:                              93.613    93.613   1.9% ||
  rotate_psi:                              210.177   210.177   4.3% |-|
 Density:                                  360.222     0.004   0.0% |
  Atomic density matrices:                   1.213     1.213   0.0% |
  Mix:                                     153.063   153.063   3.1% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          205.856   205.851   4.2% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              656.214     1.396   0.0% |
  Atomic:                                   15.617     2.891   0.1% |
   XC Correction:                           12.726    12.726   0.3% |
  Calculate atomic Hamiltonians:           124.871   124.871   2.5% ||
  Communicate:                              25.416    25.416   0.5% |
  Poisson:                                   0.418     0.418   0.0% |
  XC 3D grid:                              488.497    73.598   1.5% ||
   VdW-DF integral:                        414.899    16.282   0.3% |
    Convolution:                            32.570    32.570   0.7% |
    FFT:                                    15.413    15.413   0.3% |
    gather:                                134.565   134.565   2.7% ||
    hmm1:                                    9.493     9.493   0.2% |
    hmm2:                                   22.967    22.967   0.5% |
    iFFT:                                   16.345    16.345   0.3% |
    potential:                             167.263     1.773   0.0% |
     collect:                               25.181    25.181   0.5% |
     p1:                                    78.705    78.705   1.6% ||
     p2:                                    33.956    33.956   0.7% |
     sum:                                   27.649    27.649   0.6% |
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                            21.208     0.003   0.0% |
  calc_s_matrix:                             2.310     2.310   0.0% |
  inverse-cholesky:                          0.605     0.605   0.0% |
  projections:                              14.109    14.109   0.3% |
  rotate_psi_s:                              4.182     4.182   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      63.003    63.003   1.3% ||
-------------------------------------------------------------------
Total:                                              4940.850 100.0%

Memory usage: 1.20 GiB
Date: Mon Oct 17 15:52:38 2022
