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

User:   thorkong@node024.cluster
Date:   Fri Oct 14 20:02:32 2022
Arch:   x86_64
Pid:    111571
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: 240.77 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

                                              
                                              
                                              
                                              
                                              
                                              
                        Cl    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    Cu                        
                                              
                                              
                                              
                                              
                                              
                                              

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     6.210979    2.721882   22.628867    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.720843    3.182593    8.055071    ( 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 20:07:01 -4204.552494
iter:   2 20:07:42 -4188.947005  -0.99  -1.16
iter:   3 20:08:24 -4180.101428  -1.14  -1.25
iter:   4 20:09:05 -4169.458552  -1.20  -1.32
iter:   5 20:09:47 -4173.493659  -1.71  -1.54
iter:   6 20:10:29 -4164.465862  -2.09  -1.57
iter:   7 20:11:11 -4163.649247  -1.91  -1.73
iter:   8 20:11:53 -4162.640497  -2.47  -1.73
iter:   9 20:12:35 -4162.750874  -2.46  -1.99
iter:  10 20:13:17 -4162.437984  -3.19  -2.46
iter:  11 20:13:57 -4162.388620  -2.69  -2.52
iter:  12 20:14:49 -4162.304900c -3.07  -2.53
iter:  13 20:15:49 -4162.206910c -3.49  -2.84
iter:  14 20:16:31 -4162.200679c -4.10  -2.98
iter:  15 20:17:19 -4162.199161c -3.99  -3.04
iter:  16 20:18:03 -4162.196623c -5.38  -3.21
iter:  17 20:18:45 -4162.193999c -4.38  -3.26
iter:  18 20:19:27 -4162.192840c -5.05  -3.43
iter:  19 20:20:10 -4162.192766c -5.78  -3.58
iter:  20 20:20:52 -4162.192370c -6.07  -3.64
iter:  21 20:21:34 -4162.192308c -5.99  -3.71
iter:  22 20:22:16 -4162.192267c -5.88  -3.85
iter:  23 20:23:00 -4162.192247c -6.76  -3.96
iter:  24 20:23:42 -4162.192178c -5.80  -4.05c
iter:  25 20:24:30 -4162.192133c -7.08  -4.47c
iter:  26 20:25:12 -4162.192104c -7.13  -4.50c
iter:  27 20:25:55 -4162.192095c -7.56c -4.58c

Converged after 27 iterations.

Dipole moment: (-6.343946, 2.013562, 0.003069) |e|*Ang

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

Kinetic:       +393.308297
Potential:     -437.898042
External:        +0.000000
XC:            -4116.550774
Entropy (-ST):   -0.526349
Local:           -0.788401
--------------------------
Free energy:   -4162.455269
Extrapolated:  -4162.192095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.09717    1.17833
  0   303      0.15614    0.88589
  0   304      0.26551    0.42067
  0   305      0.42150    0.10602

  1   302     -0.42761    1.99269
  1   303     -0.27046    1.96531
  1   304     -0.13689    1.87418
  1   305      0.13768    0.97768


Fermi level: 0.13322

No gap

Forces in eV/Ang:
  0 Cu   -0.02717   -0.05390    0.03125
  1 Cu   -0.11033   -0.47169    0.65929
  2 Cu   -0.02436    0.07631   -0.02313
  3 Cu   -0.14133   -0.02276    0.02149
  4 Cu   -0.03031   -0.00701    0.06175
  5 Cu    0.02523    0.00747    0.00473
  6 Cu   -0.00970    0.00084   -0.04840
  7 Cu   -0.01696    0.04267   -0.02133
  8 Cu   -0.00891    0.00908   -0.00133
  9 Cu   -0.00867    0.00058   -0.01273
 10 Cu    0.01720   -0.00135    0.03983
 11 Cu    0.00795   -0.00999   -0.00005
 12 Cu    0.00780   -0.00706    0.01862
 13 Cu    0.00893   -0.00019    0.01194
 14 Cu    0.00173    0.00077   -0.03978
 15 Cu   -0.00301   -0.00253   -0.03524
 16 Cu   -0.04733   -0.03365   -0.03901
 17 Cu   -0.04303    0.02255    0.01257
 18 Cu    0.00836   -0.00169    0.04801
 19 Cu    0.02574    0.00308    0.01169
 20 Cu   -0.17727   -0.01493   -0.04124
 21 Cu    0.00862    0.29643   -0.26989
 22 Cu    0.05828    0.06621    0.01664
 23 Cu    0.01820   -0.02274   -0.14323
 24 Cu    0.13766   -0.05438   -0.02653
 25 Cu   -0.05588    0.06674    0.01356
 26 Cu   -0.03022    0.01671    0.05577
 27 Cu   -0.01714   -0.00115   -0.00621
 28 Cu   -0.00717    0.00555   -0.01729
 29 Cu    0.01158   -0.00660    0.02140
 30 Cu    0.00864   -0.00887    0.00345
 31 Cu    0.00622   -0.00578   -0.00321
 32 Cu    0.00983    0.05552   -0.03865
 33 Cu    0.01272   -0.03958    0.02272
 34 Cu    0.00752    0.01821   -0.02843
 35 Cu   -0.03772   -0.06386    0.00038
 36 Cu    0.04842    0.04364    0.01082
 37 Cu   -0.01225    0.03731    0.14438
 38 Cu    0.05059    0.03160    0.03533
 39 Cu   -0.01230   -0.05534    0.04473
 40 Cu   -0.00662    0.00510    0.00417
 41 Cu    0.00322    0.00433    0.03438
 42 Cu   -0.01204    0.00660   -0.02773
 43 Cu   -0.00887    0.00925    0.00070
 44 Cu    0.02904   -0.00030   -0.05671
 45 Cu    0.02456   -0.02037   -0.05732
 46 Cu    0.06763   -0.05183   -0.01430
 47 Cu    0.11853    0.02133   -0.00825
 48 Cu   -0.07889   -0.06782   -0.02636
 49 Cu    0.04148   -0.02192   -0.01443
 50 Cu   -0.00278   -0.00135    0.04057
 51 Cu   -0.01700    0.00207   -0.03268
 52 Cu   -0.01982    0.00122   -0.00558
 53 Cu    0.03105   -0.09529    0.01041
 54 Cl   -0.13351   -0.14343    0.40401
 55 Cl    0.29961    0.43532   -0.74192

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                        Cl    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    Cu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.889353   -0.004219   10.023975    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.158963    2.200541   10.028128    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277516    0.009435   10.019785    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.571329    2.262021   10.022997    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.910319    3.017245   12.123342    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589466    0.757150   12.143131    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512200    3.023290   12.120081    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207009    0.778591   12.115034    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512700    1.510146   14.272650    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822176    3.779522   14.273008    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893045    1.509350   14.274234    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203040    3.779558   14.272778    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896872   -0.005631   16.430794    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199564    2.264261   16.410429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270665   -0.003578   16.423944    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581891    2.270565   16.425407    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.903951    3.022897   18.561078    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578268    0.756128   18.537430    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509364    3.020353   18.563508    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216146    0.766436   18.566147    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.492727    1.468627   20.714949    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.852577    3.825649   20.694602    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876584    1.504224   20.660000    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.168651    3.795094   20.704749    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525047    4.568210    9.962071    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867054    4.553631   10.026247    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214740    5.279722   12.123915    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.806428    5.277519   12.118101    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124918    6.049220   14.252995    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514034    6.048186   14.272936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508985    4.533615   16.411076    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889047    4.533023   16.412523    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204474    5.275333   18.561500    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814244    5.265431   18.568801    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130359    6.044394   20.659925    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.505413    6.062832   20.658797    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.517359   -0.021106   10.025973    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.853730    2.250059    9.979169    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118110    3.020631   12.122257    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816993    0.768388   12.122813    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132639    1.510644   14.271216    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439848    3.773374   14.258162    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507633   -0.004428   16.410069    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818578    2.264111   16.410801    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.111240    3.025741   18.560857    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806389    0.763657   18.559630    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.155875    1.491554   20.657327    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.448098    3.781557   20.661944    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143071    4.539350   10.022678    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443270    5.287664   12.146008    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750924    6.047251   14.259781    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128671    4.534456   16.410107    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432756    5.287450   18.540416    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744842    6.032382   20.662564    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.197628    2.707539   22.669268    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.750803    3.226124    7.980879    ( 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 20:27:04 -4163.345923  -2.05
iter:   2 20:27:47 -4162.654813  -2.68  -2.23
iter:   3 20:28:30 -4162.728499  -3.12  -2.47
iter:   4 20:29:22 -4162.356393  -3.49  -2.43
iter:   5 20:30:06 -4162.301829  -3.21  -2.80
iter:   6 20:30:56 -4162.276994c -3.89  -3.03
iter:   7 20:31:41 -4162.278063c -4.10  -3.21
iter:   8 20:32:24 -4162.271972c -4.91  -3.45
iter:   9 20:33:08 -4162.269762c -4.71  -3.58
iter:  10 20:33:52 -4162.269296c -5.75  -3.71
iter:  11 20:34:36 -4162.269152c -5.99  -3.80
iter:  12 20:35:20 -4162.268978c -5.68  -3.84
iter:  13 20:36:04 -4162.268949c -6.05  -3.97
iter:  14 20:36:47 -4162.268886c -6.92  -4.16c
iter:  15 20:37:31 -4162.268843c -5.74  -4.22c
iter:  16 20:38:15 -4162.268781c -6.89  -4.49c
iter:  17 20:38:58 -4162.268769c -6.82  -4.53c
iter:  18 20:39:43 -4162.268771c -7.32  -4.65c
iter:  19 20:40:26 -4162.268758c -7.47c -4.69c

Converged after 19 iterations.

Dipole moment: (-5.881507, 1.693424, 0.042523) |e|*Ang

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

Kinetic:       +388.432060
Potential:     -433.763872
External:        +0.000000
XC:            -4115.951671
Entropy (-ST):   -0.525578
Local:           -0.722486
--------------------------
Free energy:   -4162.531547
Extrapolated:  -4162.268758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.02972    1.17668
  0   303      0.08658    0.89463
  0   304      0.19913    0.41600
  0   305      0.35269    0.10705

  1   302     -0.51071    1.99373
  1   303     -0.33128    1.96285
  1   304     -0.20733    1.87727
  1   305      0.07585    0.94794


Fermi level: 0.06543

No gap

Forces in eV/Ang:
  0 Cu   -0.04689   -0.08086    0.01342
  1 Cu    0.13615    0.13481   -0.27191
  2 Cu   -0.00602    0.01188    0.00186
  3 Cu   -0.05390   -0.00146    0.01052
  4 Cu   -0.05444    0.03781    0.07579
  5 Cu    0.00173   -0.00408    0.01328
  6 Cu    0.01388    0.02627    0.00375
  7 Cu   -0.00139   -0.07528    0.11531
  8 Cu   -0.00391    0.00903   -0.00905
  9 Cu   -0.00804   -0.00137   -0.01805
 10 Cu    0.00832   -0.00656    0.02382
 11 Cu    0.01037   -0.00474    0.00323
 12 Cu    0.00202   -0.00368    0.02941
 13 Cu    0.00850    0.00168    0.01792
 14 Cu    0.00509    0.00254   -0.02611
 15 Cu   -0.00173   -0.00813   -0.02345
 16 Cu   -0.02181   -0.01578   -0.04762
 17 Cu   -0.00459    0.00390    0.00461
 18 Cu    0.00167   -0.01264    0.01030
 19 Cu    0.00212   -0.00315   -0.01231
 20 Cu   -0.01612    0.07175    0.06848
 21 Cu   -0.06975   -0.02022    0.07197
 22 Cu    0.01234    0.01931    0.00472
 23 Cu    0.05627   -0.02784   -0.08941
 24 Cu   -0.02681   -0.14362   -0.13369
 25 Cu    0.03400   -0.03910   -0.02020
 26 Cu   -0.00142    0.00680    0.00521
 27 Cu   -0.00774   -0.00259    0.00519
 28 Cu   -0.00226    0.00331   -0.02857
 29 Cu    0.00890   -0.00173    0.01025
 30 Cu    0.00373   -0.00844    0.01062
 31 Cu    0.00334   -0.00271    0.00643
 32 Cu   -0.00109    0.02476   -0.04441
 33 Cu    0.00307    0.02330   -0.04489
 34 Cu    0.01688    0.02780   -0.01598
 35 Cu   -0.01611   -0.00907   -0.00226
 36 Cu    0.02260   -0.00192    0.00499
 37 Cu   -0.08361    0.03091    0.07489
 38 Cu    0.02133    0.01765    0.05070
 39 Cu    0.00369   -0.02491    0.04288
 40 Cu   -0.00333    0.00307   -0.00594
 41 Cu    0.00095    0.00928    0.02266
 42 Cu   -0.00934    0.00117   -0.01410
 43 Cu   -0.01033    0.00575   -0.00175
 44 Cu    0.02658   -0.01558   -0.03493
 45 Cu    0.00695   -0.00923   -0.01359
 46 Cu   -0.01769    0.01548    0.00408
 47 Cu    0.03966    0.00219   -0.00989
 48 Cu   -0.02455   -0.02213   -0.01007
 49 Cu    0.00255   -0.00703   -0.00414
 50 Cu   -0.00487   -0.00392    0.02463
 51 Cu   -0.00864    0.00580   -0.01878
 52 Cu   -0.00405    0.00291   -0.01362
 53 Cu    0.00945   -0.02276   -0.00563
 54 Cl   -0.06222   -0.05750   -0.07041
 55 Cl    0.10536    0.13656    0.27691

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                        Cl    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    Cu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.884958   -0.011883   10.025517    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.169441    2.206542   10.012498    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276700    0.011386   10.019667    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.564948    2.261620   10.024169    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905231    3.020440   12.130661    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589920    0.756886   12.144340    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513286    3.025579   12.119823    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206684    0.772577   12.124779    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512253    1.511040   14.271848    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821375    3.779410   14.271289    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893974    1.508765   14.276781    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204036    3.779026   14.273057    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897142   -0.006036   16.433569    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200409    2.264405   16.412128    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271127   -0.003348   16.421199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581704    2.269829   16.422948    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901488    3.021122   18.556476    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577350    0.756738   18.537982    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509609    3.019236   18.564981    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216641    0.766199   18.565221    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.489189    1.474671   20.720391    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.846632    3.827472   20.697588    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.878358    1.506697   20.660610    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.173751    3.792404   20.695266    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.524382    4.555097    9.950154    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.869330    4.551046   10.024658    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214252    5.280514   12.125039    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805550    5.277280   12.118477    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124635    6.049574   14.250308    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514946    6.047956   14.274083    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509413    4.532776   16.412038    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889412    4.532717   16.413043    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204498    5.278151   18.557182    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814664    5.266975   18.565182    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131914    6.047025   20.658197    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.503560    6.061275   20.658605    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.519904   -0.020746   10.026536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.846330    2.253191    9.987406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.120571    3.022544   12.127081    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817165    0.765560   12.127072    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132271    1.510971   14.270751    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439969    3.774231   14.260542    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506678   -0.004247   16.408512    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817575    2.264721   16.410658    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113897    3.024386   18.557143    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807289    0.762610   18.557759    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.155157    1.492272   20.657508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.452969    3.782004   20.660987    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.139990    4.536611   10.021487    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443992    5.286790   12.145475    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750468    6.046894   14.262407    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127716    4.534985   16.408083    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432166    5.287717   18.539168    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.746037    6.029259   20.662201    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.190621    2.700821   22.668036    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.763558    3.243222    7.995946    ( 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 20:41:33 -4162.372413  -3.05
iter:   2 20:42:25 -4162.315960  -3.88  -2.77
iter:   3 20:43:17 -4162.310506c -4.53  -3.08
iter:   4 20:44:00 -4162.301626c -4.54  -3.09
iter:   5 20:44:44 -4162.292958c -4.21  -3.20
iter:   6 20:45:27 -4162.290880c -4.87  -3.58
iter:   7 20:46:11 -4162.291373c -5.30  -3.83
iter:   8 20:46:56 -4162.291025c -5.93  -3.99
iter:   9 20:47:45 -4162.290748c -5.99  -4.17c
iter:  10 20:48:28 -4162.290636c -5.91  -4.26c
iter:  11 20:49:21 -4162.290611c -7.01  -4.38c
iter:  12 20:50:03 -4162.290574c -6.69  -4.41c
iter:  13 20:50:49 -4162.290571c -7.12  -4.63c
iter:  14 20:51:31 -4162.290568c -7.04  -4.75c
iter:  15 20:52:26 -4162.290577c -7.57c -4.87c

Converged after 15 iterations.

Dipole moment: (-5.792882, 1.770477, 0.020976) |e|*Ang

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

Kinetic:       +388.533782
Potential:     -433.830769
External:        +0.000000
XC:            -4116.007015
Entropy (-ST):   -0.526066
Local:           -0.723542
--------------------------
Free energy:   -4162.553610
Extrapolated:  -4162.290577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.04413    1.17585
  0   303      0.10174    0.89005
  0   304      0.21240    0.41919
  0   305      0.36764    0.10633

  1   302     -0.49493    1.99363
  1   303     -0.32058    1.96411
  1   304     -0.19226    1.87630
  1   305      0.08946    0.95105


Fermi level: 0.07966

No gap

Forces in eV/Ang:
  0 Cu   -0.01532   -0.02598    0.01765
  1 Cu    0.02991    0.02771   -0.10841
  2 Cu   -0.00593   -0.00778    0.00686
  3 Cu   -0.00586   -0.00389    0.01554
  4 Cu   -0.00357   -0.00338    0.01204
  5 Cu    0.00149   -0.00075    0.00910
  6 Cu   -0.01539    0.00471    0.00703
  7 Cu   -0.00709   -0.00691    0.01564
  8 Cu    0.00084    0.00903    0.00184
  9 Cu   -0.00481    0.00062   -0.00520
 10 Cu    0.00026   -0.00420    0.02443
 11 Cu    0.00726   -0.00096    0.00844
 12 Cu    0.00051    0.00090    0.01398
 13 Cu    0.00613    0.00005    0.00750
 14 Cu    0.00412    0.00539   -0.01782
 15 Cu   -0.00258   -0.00879   -0.01968
 16 Cu   -0.00934   -0.00657   -0.03555
 17 Cu   -0.00014    0.00082    0.00665
 18 Cu    0.01125   -0.00850   -0.00330
 19 Cu    0.00638    0.00306    0.00159
 20 Cu    0.00045    0.02446    0.03510
 21 Cu   -0.02263   -0.01594    0.04860
 22 Cu   -0.00434    0.00464   -0.00205
 23 Cu    0.02938   -0.00896   -0.07230
 24 Cu   -0.01250   -0.04451   -0.06121
 25 Cu    0.00758   -0.03021    0.00114
 26 Cu    0.00911    0.00091   -0.01365
 27 Cu   -0.01752   -0.01363   -0.01372
 28 Cu   -0.00161   -0.00693   -0.00614
 29 Cu    0.00582    0.00087    0.00839
 30 Cu    0.00172   -0.00711    0.00258
 31 Cu    0.00016   -0.00104    0.00060
 32 Cu   -0.00297    0.01105   -0.03360
 33 Cu    0.00265    0.00676   -0.01610
 34 Cu    0.00809    0.01173   -0.01440
 35 Cu   -0.00415    0.00682   -0.00737
 36 Cu   -0.00160   -0.00888    0.01365
 37 Cu   -0.03407   -0.00290    0.07201
 38 Cu    0.00558    0.00675    0.03652
 39 Cu    0.00494   -0.01021    0.02985
 40 Cu    0.00007    0.00059   -0.00130
 41 Cu   -0.00098    0.01046    0.02553
 42 Cu   -0.00624   -0.00032   -0.01163
 43 Cu   -0.00607    0.00215   -0.00536
 44 Cu    0.00536   -0.00153   -0.00810
 45 Cu   -0.00384   -0.00242    0.00359
 46 Cu   -0.01711    0.01845   -0.00166
 47 Cu    0.00655   -0.00007   -0.01263
 48 Cu   -0.00242   -0.01084   -0.00264
 49 Cu    0.00114   -0.00549   -0.01050
 50 Cu   -0.00314   -0.00552    0.01462
 51 Cu   -0.00324    0.00368   -0.01675
 52 Cu   -0.00096    0.00056   -0.01038
 53 Cu    0.00390    0.00009   -0.00998
 54 Cl   -0.04799   -0.04399   -0.03239
 55 Cl    0.10005    0.13744    0.08987

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                       Clu    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    Cu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.880669   -0.019304   10.029535    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176389    2.207655    9.996231    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275109    0.011366   10.020625    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.560534    2.260531   10.027587    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.902884    3.020574   12.135522    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590611    0.756767   12.146386    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510626    3.027056   12.120478    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205094    0.770232   12.129959    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512185    1.513041   14.271961    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820178    3.779502   14.269733    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894468    1.507822   14.282410    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205726    3.778592   14.274682    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897399   -0.006059   16.437088    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201863    2.264450   16.414093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272026   -0.002288   16.416733    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581145    2.267990   16.418270    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898568    3.019052   18.548272    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576576    0.757316   18.539497    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511841    3.017361   18.565325    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218247    0.766736   18.565408    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.486257    1.480578   20.727787    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.841013    3.828510   20.704130    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.878710    1.508979   20.660589    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.180706    3.789784   20.677797    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523530    4.542834    9.935462    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870661    4.545598   10.024611    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215444    5.281085   12.123481    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801895    5.274697   12.115979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124181    6.048457   14.248271    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516392    6.047979   14.276179    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509944    4.531145   16.412806    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889610    4.532378   16.413252    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204074    5.281575   18.549415    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815411    5.268157   18.561540    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133898    6.050087   20.654760    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501867    6.061368   20.657205    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.520848   -0.021771   10.029322    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.837980    2.253917   10.004508    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122838    3.024659   12.135477    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817973    0.762289   12.134205    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132109    1.511225   14.270438    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439858    3.776430   14.266267    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505138   -0.004181   16.405638    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816092    2.265385   16.409643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115922    3.023746   18.554013    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807108    0.761651   18.557254    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.152618    1.495242   20.657082    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.456846    3.782360   20.658315    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.137808    4.533101   10.020378    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444879    5.285293   12.143234    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749739    6.045769   14.266261    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126669    4.535824   16.404088    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431600    5.287905   18.536867    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.747433    6.027334   20.660394    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.178386    2.689281   22.666515    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.788830    3.278107    8.007683    ( 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 20:53:47 -4162.422676  -2.94
iter:   2 20:54:32 -4162.320436  -3.67  -2.68
iter:   3 20:55:16 -4162.313346c -4.74  -3.16
iter:   4 20:56:01 -4162.320460c -4.40  -3.19
iter:   5 20:56:45 -4162.306512c -4.43  -3.13
iter:   6 20:57:31 -4162.304317c -5.00  -3.55
iter:   7 20:58:15 -4162.304494c -5.39  -3.79
iter:   8 20:59:00 -4162.304550c -5.88  -3.92
iter:   9 20:59:45 -4162.304304c -6.12  -4.08c
iter:  10 21:00:41 -4162.304075c -5.71  -4.23c
iter:  11 21:01:28 -4162.304071c -6.94  -4.34c
iter:  12 21:02:14 -4162.304053c -7.26  -4.36c
iter:  13 21:03:00 -4162.304046c -6.56  -4.48c
iter:  14 21:03:46 -4162.304028c -7.46c -4.81c

Converged after 14 iterations.

Dipole moment: (-5.708007, 1.957755, 0.004141) |e|*Ang

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

Kinetic:       +389.143488
Potential:     -434.314343
External:        +0.000000
XC:            -4116.150112
Entropy (-ST):   -0.526126
Local:           -0.719998
--------------------------
Free energy:   -4162.567091
Extrapolated:  -4162.304028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.05651    1.17734
  0   303      0.11464    0.88904
  0   304      0.22414    0.42237
  0   305      0.38141    0.10524

  1   302     -0.48067    1.99353
  1   303     -0.31054    1.96504
  1   304     -0.17842    1.87496
  1   305      0.10362    0.94375


Fermi level: 0.09236

No gap

Forces in eV/Ang:
  0 Cu    0.00641    0.01521    0.01016
  1 Cu   -0.04340   -0.03747    0.00104
  2 Cu   -0.00647   -0.01475    0.01635
  3 Cu    0.01770   -0.00910    0.01799
  4 Cu    0.02213   -0.01678   -0.01881
  5 Cu   -0.00353   -0.00178    0.01080
  6 Cu   -0.02410   -0.00895    0.00753
  7 Cu   -0.00229    0.02112   -0.03557
  8 Cu   -0.00021   -0.00029    0.00617
  9 Cu   -0.00293    0.00280    0.00638
 10 Cu    0.00019    0.00006    0.00534
 11 Cu   -0.00261    0.00591    0.00539
 12 Cu    0.00016    0.00149    0.00362
 13 Cu    0.00223   -0.00179   -0.00091
 14 Cu   -0.00166    0.00499    0.00176
 15 Cu   -0.00597   -0.00343    0.00164
 16 Cu    0.00427    0.00139   -0.01442
 17 Cu    0.00061    0.00078   -0.00186
 18 Cu    0.01470   -0.00044   -0.01546
 19 Cu    0.00586    0.00891    0.01023
 20 Cu    0.00533   -0.02781   -0.00988
 21 Cu    0.02245    0.00034    0.01290
 22 Cu   -0.01533   -0.00244   -0.00936
 23 Cu   -0.01073    0.01363   -0.04299
 24 Cu    0.01044    0.05363    0.02511
 25 Cu   -0.01377   -0.01640    0.01428
 26 Cu    0.00748   -0.00745   -0.01420
 27 Cu   -0.01258   -0.01809   -0.01813
 28 Cu   -0.00317   -0.00449   -0.00331
 29 Cu    0.00058   -0.00239    0.00034
 30 Cu    0.00063   -0.00056   -0.00409
 31 Cu   -0.00120    0.00171   -0.00487
 32 Cu   -0.00093   -0.00271   -0.01596
 33 Cu   -0.00052   -0.00970    0.01348
 34 Cu   -0.00341   -0.00831   -0.00681
 35 Cu    0.00492    0.01467   -0.01125
 36 Cu   -0.01469   -0.01606    0.01613
 37 Cu    0.02031   -0.03150    0.05408
 38 Cu   -0.00741   -0.00193    0.01452
 39 Cu    0.00052    0.00048    0.01467
 40 Cu    0.00084   -0.00043    0.00622
 41 Cu    0.00408    0.00296    0.00468
 42 Cu    0.00055    0.00000    0.00094
 43 Cu    0.00348   -0.00319   -0.00247
 44 Cu   -0.01187    0.00899    0.00696
 45 Cu   -0.00779    0.00376    0.00620
 46 Cu   -0.00793    0.01327   -0.00398
 47 Cu   -0.01451    0.00099   -0.01377
 48 Cu    0.01408   -0.00590    0.01097
 49 Cu   -0.00238   -0.00454    0.00310
 50 Cu    0.00248   -0.00594   -0.00583
 51 Cu   -0.00076   -0.00174    0.00110
 52 Cu    0.00198   -0.00108   -0.00989
 53 Cu    0.00100    0.01176   -0.01350
 54 Cl   -0.02717   -0.02471    0.01425
 55 Cl    0.06632    0.09684   -0.03202

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                       Clu    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    Cu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.879078   -0.021522   10.032343    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175669    2.204958    9.987263    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273602    0.010009   10.023013    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.559794    2.258925   10.031188    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903630    3.019410   12.136543    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590444    0.756410   12.148718    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507128    3.026955   12.121568    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204312    0.770521   12.129620    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511994    1.513763   14.272551    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819240    3.779863   14.269661    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894914    1.507417   14.285278    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206099    3.779112   14.275878    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897569   -0.005997   16.439313    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202781    2.264267   16.414990    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272165   -0.001293   16.415025    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580150    2.266856   16.416592    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897654    3.018174   18.542901    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576182    0.757754   18.539781    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514418    3.016493   18.563805    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.219568    0.767981   18.566518    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485151    1.480221   20.729996    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.840749    3.829345   20.708433    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.877308    1.509991   20.659524    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.182572    3.790119   20.664822    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.524490    4.542849    9.931467    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.869885    4.541252   10.025991    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216572    5.280476   12.121571    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799063    5.271583   12.113084    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123557    6.047710   14.246463    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517108    6.047588   14.277090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510292    4.530413   16.412753    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889616    4.532429   16.412819    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203856    5.282933   18.544032    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815652    5.267648   18.561299    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134415    6.050552   20.652475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501527    6.062858   20.655301    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.519927   -0.024059   10.032325    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.836313    2.250881   10.018476    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123177    3.025521   12.140982    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818290    0.760663   12.139246    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132064    1.511335   14.271047    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440421    3.777624   14.269013    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504538   -0.004107   16.404583    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815884    2.265311   16.409027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115673    3.024357   18.552998    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806312    0.761589   18.557360    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.150708    1.497967   20.656511    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.457391    3.782720   20.655525    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.138186    4.530593   10.021206    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444998    5.284047   12.142955    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749751    6.044589   14.267238    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126009    4.535960   16.402640    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431542    5.287893   18.534586    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748284    6.027448   20.658035    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.169579    2.681065   22.667590    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.807816    3.304855    8.011257    ( 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 21:04:55 -4162.358160  -3.43
iter:   2 21:05:40 -4162.324577  -3.95  -2.88
iter:   3 21:06:24 -4162.321260c -4.53  -3.16
iter:   4 21:07:09 -4162.310698c -5.40  -3.22
iter:   5 21:08:00 -4162.310327c -5.00  -3.61
iter:   6 21:08:46 -4162.309984c -5.83  -3.88
iter:   7 21:09:28 -4162.309905c -5.97  -4.03c
iter:   8 21:10:11 -4162.309872c -6.88  -4.22c
iter:   9 21:10:54 -4162.309853c -6.45  -4.32c
iter:  10 21:11:36 -4162.309847c -6.70  -4.48c
iter:  11 21:12:24 -4162.309850c -7.56c -4.60c

Converged after 11 iterations.

Dipole moment: (-5.645726, 2.105425, -0.000097) |e|*Ang

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

Kinetic:       +389.213000
Potential:     -434.324716
External:        +0.000000
XC:            -4116.218485
Entropy (-ST):   -0.525702
Local:           -0.716797
--------------------------
Free energy:   -4162.572701
Extrapolated:  -4162.309850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.05768    1.18176
  0   303      0.11594    0.89292
  0   304      0.22617    0.42256
  0   305      0.38384    0.10491

  1   302     -0.47762    1.99347
  1   303     -0.30902    1.96523
  1   304     -0.17652    1.87519
  1   305      0.10777    0.93346


Fermi level: 0.09444

No gap

Forces in eV/Ang:
  0 Cu    0.01566    0.03334   -0.00030
  1 Cu   -0.04076   -0.03002    0.01564
  2 Cu   -0.00659   -0.00969    0.01497
  3 Cu    0.02069   -0.01164    0.01037
  4 Cu    0.01960   -0.01496   -0.01857
  5 Cu   -0.00282   -0.00476    0.01210
  6 Cu   -0.01832   -0.01315    0.00568
  7 Cu   -0.00108    0.01890   -0.03613
  8 Cu   -0.00283   -0.00634    0.00529
  9 Cu   -0.00080    0.00138    0.01015
 10 Cu    0.00066    0.00161   -0.00918
 11 Cu   -0.00598    0.00384    0.00017
 12 Cu    0.00098    0.00001   -0.00336
 13 Cu   -0.00116   -0.00233   -0.00880
 14 Cu   -0.00368    0.00061    0.00866
 15 Cu   -0.00268    0.00225    0.01071
 16 Cu    0.00590    0.00399   -0.00041
 17 Cu   -0.00133    0.00143   -0.00647
 18 Cu    0.00982    0.00349   -0.01359
 19 Cu   -0.00046    0.00389    0.00574
 20 Cu    0.00587   -0.02943   -0.02373
 21 Cu    0.02141   -0.00406    0.00601
 22 Cu   -0.01379   -0.00187   -0.01374
 23 Cu   -0.02034    0.01625   -0.01493
 24 Cu    0.01767    0.06735    0.05999
 25 Cu   -0.01454   -0.00716    0.00943
 26 Cu   -0.00192   -0.00784    0.00032
 27 Cu   -0.00104   -0.00718   -0.00266
 28 Cu   -0.00264    0.00054   -0.00103
 29 Cu   -0.00210   -0.00068   -0.00371
 30 Cu    0.00056    0.00438   -0.00679
 31 Cu   -0.00228    0.00210   -0.00994
 32 Cu    0.00146   -0.00427   -0.00323
 33 Cu   -0.00175   -0.00802    0.01769
 34 Cu   -0.00717   -0.01568   -0.00433
 35 Cu    0.00510    0.01028   -0.01237
 36 Cu   -0.01391   -0.01167    0.00671
 37 Cu    0.02720   -0.02859    0.01979
 38 Cu   -0.00699   -0.00624    0.00461
 39 Cu   -0.00378   -0.00033    0.00716
 40 Cu    0.00215   -0.00153    0.01117
 41 Cu    0.00370   -0.00473   -0.00748
 42 Cu    0.00229   -0.00076    0.00364
 43 Cu    0.00541   -0.00449   -0.00119
 44 Cu   -0.01113    0.00675    0.00888
 45 Cu   -0.00210    0.00434    0.00084
 46 Cu   -0.00147    0.00599   -0.00613
 47 Cu   -0.01661    0.00314   -0.01452
 48 Cu    0.01752   -0.00520    0.01159
 49 Cu   -0.00201   -0.00357    0.01176
 50 Cu    0.00347   -0.00109   -0.01129
 51 Cu    0.00075   -0.00172    0.00845
 52 Cu    0.00163    0.00057   -0.00641
 53 Cu   -0.00052    0.00999   -0.01664
 54 Cl   -0.01653   -0.00827    0.00493
 55 Cl    0.03574    0.04630   -0.04432

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                       Clu    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    Cu                        
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.879813   -0.019035   10.033817    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.172061    2.202112    9.979761    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.271778    0.008172   10.026409    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.561532    2.256372   10.034589    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905813    3.017371   12.135752    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589990    0.755417   12.151917    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.503035    3.025425   12.123012    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203744    0.771963   12.126360    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511383    1.513298   14.273440    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818534    3.780196   14.270816    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895382    1.507342   14.285639    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205573    3.779807   14.276499    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897844   -0.006050   16.440391    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203184    2.263862   16.414381    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271774   -0.000717   16.415025    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579282    2.266533   16.416977    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897674    3.018063   18.539432    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575696    0.758254   18.539012    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517106    3.016375   18.561269    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220107    0.769036   18.567606    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485240    1.477144   20.728809    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.842359    3.828565   20.712902    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874826    1.510570   20.657009    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.181510    3.792154   20.654864    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.527058    4.550099    9.936110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868046    4.537370   10.027596    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216722    5.279151   12.120927    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797498    5.269078   12.111558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122829    6.047532   14.244922    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517291    6.047297   14.277145    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510615    4.530589   16.411900    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889330    4.532714   16.411204    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203964    5.283427   18.540195    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815558    5.266721   18.562932    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133904    6.048932   20.650427    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501809    6.064901   20.652482    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.517853   -0.026898   10.034769    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.837911    2.245815   10.029268    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122726    3.025305   12.145250    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817920    0.759331   12.143523    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132316    1.511205   14.272932    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441243    3.777611   14.269582    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504414   -0.004174   16.404347    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816390    2.264710   16.408519    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.114437    3.025315   18.553173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805805    0.762029   18.557238    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149245    1.500434   20.655380    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.455915    3.783420   20.651807    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140545    4.528197   10.023124    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444805    5.282790   12.144552    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750178    6.043833   14.266479    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125654    4.535895   16.402878    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431675    5.288050   18.532303    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748779    6.028549   20.654266    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.161750    2.674920   22.667146    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.824051    3.326790    8.012027    ( 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 21:13:29 -4162.350578  -3.49
iter:   2 21:14:23 -4162.322470  -4.10  -2.94
iter:   3 21:15:06 -4162.322268c -4.76  -3.28
iter:   4 21:16:00 -4162.315329c -5.34  -3.30
iter:   5 21:16:55 -4162.314997c -4.96  -3.60
iter:   6 21:17:54 -4162.314751c -5.86  -3.92
iter:   7 21:18:37 -4162.314711c -5.96  -4.06c
iter:   8 21:19:19 -4162.314658c -7.15  -4.26c
iter:   9 21:20:02 -4162.314609c -6.36  -4.32c
iter:  10 21:20:44 -4162.314631c -6.99  -4.54c
iter:  11 21:21:27 -4162.314643c -7.29  -4.54c
iter:  12 21:22:10 -4162.314654c -7.24  -4.54c
iter:  13 21:23:10 -4162.314644c -7.35  -4.91c
iter:  14 21:23:54 -4162.314639c -7.94c -5.11c

Converged after 14 iterations.

Dipole moment: (-5.641959, 2.167621, 0.000977) |e|*Ang

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

Kinetic:       +389.843989
Potential:     -434.848521
External:        +0.000000
XC:            -4116.330431
Entropy (-ST):   -0.525065
Local:           -0.717144
--------------------------
Free energy:   -4162.577172
Extrapolated:  -4162.314639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.05511    1.18769
  0   303      0.11343    0.89872
  0   304      0.22527    0.42108
  0   305      0.38228    0.10512

  1   302     -0.47792    1.99340
  1   303     -0.31001    1.96511
  1   304     -0.17853    1.87596
  1   305      0.10888    0.92130


Fermi level: 0.09310

No gap

Forces in eV/Ang:
  0 Cu    0.01274    0.02321   -0.00354
  1 Cu   -0.00656    0.00038    0.00141
  2 Cu   -0.00435   -0.00498    0.01547
  3 Cu    0.00796   -0.01152    0.00921
  4 Cu    0.00348   -0.00839   -0.01114
  5 Cu   -0.00477   -0.00623    0.00589
  6 Cu   -0.00254   -0.01087    0.00055
  7 Cu    0.00038    0.00442   -0.02072
  8 Cu   -0.00268   -0.00583   -0.00002
  9 Cu   -0.00023   -0.00140    0.00474
 10 Cu   -0.00026    0.00070   -0.01122
 11 Cu   -0.00327   -0.00008   -0.00343
 12 Cu    0.00081   -0.00025   -0.00533
 13 Cu   -0.00231   -0.00090   -0.00799
 14 Cu   -0.00223   -0.00289    0.00489
 15 Cu    0.00214    0.00417    0.00721
 16 Cu    0.00458    0.00439   -0.00005
 17 Cu   -0.00250    0.00228   -0.00768
 18 Cu    0.00012    0.00393   -0.00624
 19 Cu   -0.00312    0.00067   -0.00145
 20 Cu   -0.00237   -0.01577   -0.02077
 21 Cu    0.00524   -0.00290    0.00193
 22 Cu   -0.00449    0.00179   -0.00876
 23 Cu   -0.01168    0.00708    0.00178
 24 Cu    0.01245    0.03075    0.04625
 25 Cu   -0.00382   -0.00104    0.00300
 26 Cu   -0.00840   -0.00473    0.01035
 27 Cu    0.00704    0.00165    0.00768
 28 Cu   -0.00171    0.00130   -0.00090
 29 Cu   -0.00240   -0.00040   -0.00252
 30 Cu    0.00022    0.00444   -0.00441
 31 Cu   -0.00185    0.00088   -0.00914
 32 Cu    0.00219   -0.00259   -0.00267
 33 Cu   -0.00268   -0.00391    0.01048
 34 Cu   -0.00642   -0.01013    0.00307
 35 Cu    0.00129    0.00234   -0.00553
 36 Cu   -0.00648   -0.00716    0.00371
 37 Cu    0.00997   -0.00947    0.00145
 38 Cu   -0.00354   -0.00925    0.00038
 39 Cu   -0.00501   -0.00355    0.00400
 40 Cu    0.00145   -0.00133    0.00932
 41 Cu   -0.00028   -0.00690   -0.00840
 42 Cu    0.00120   -0.00131    0.00111
 43 Cu    0.00247   -0.00220   -0.00034
 44 Cu   -0.00477    0.00302    0.00426
 45 Cu    0.00112    0.00297   -0.00561
 46 Cu    0.00178   -0.00133   -0.00154
 47 Cu   -0.00870    0.00370   -0.00833
 48 Cu    0.00813   -0.00657    0.01312
 49 Cu   -0.00181   -0.00412    0.00822
 50 Cu    0.00177    0.00160   -0.00558
 51 Cu    0.00120   -0.00038    0.00561
 52 Cu    0.00217    0.00199   -0.00550
 53 Cu   -0.00126    0.00526   -0.01160
 54 Cl   -0.01413   -0.00817    0.00496
 55 Cl    0.02731    0.03723   -0.00168

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                       Clu    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    Cul                       
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.880775   -0.015783   10.035746    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.167342    2.198389    9.969948    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269393    0.005769   10.030851    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563806    2.253032   10.039038    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.908669    3.014704   12.134718    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589397    0.754118   12.156101    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497682    3.023424   12.124901    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203001    0.773849   12.122095    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510583    1.512690   14.274602    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817611    3.780633   14.272326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895995    1.507243   14.286111    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204886    3.780716   14.277312    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898204   -0.006118   16.441803    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203712    2.263332   16.413585    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271263    0.000036   16.415026    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578146    2.266111   16.417481    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897700    3.017917   18.534895    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575061    0.758908   18.538007    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.520621    3.016220   18.557953    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220811    0.770414   18.569028    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485356    1.473118   20.727257    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.844464    3.827544   20.718748    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.871579    1.511327   20.653720    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.180121    3.794817   20.641840    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530416    4.559581    9.942183    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.865641    4.532293   10.029696    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216917    5.277418   12.120084    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795450    5.265803   12.109562    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121877    6.047298   14.242907    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517532    6.046917   14.277217    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511037    4.530820   16.410785    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888956    4.533086   16.409092    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204104    5.284073   18.535175    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815435    5.265510   18.565067    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133236    6.046812   20.647748    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.502177    6.067572   20.648795    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515140   -0.030610   10.037965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.840001    2.239189   10.043383    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122135    3.025023   12.150831    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817437    0.757590   12.149118    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132646    1.511036   14.275397    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442318    3.777594   14.270326    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504252   -0.004262   16.404037    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817052    2.263925   16.407854    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112820    3.026567   18.553402    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805143    0.762605   18.557078    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.147332    1.503660   20.653901    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.453985    3.784334   20.646945    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143629    4.525064   10.025633    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444553    5.281146   12.146642    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750737    6.042845   14.265487    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125189    4.535810   16.403190    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431849    5.288256   18.529316    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.749425    6.029989   20.649336    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.151510    2.666884   22.666565    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.845287    3.355480    8.013034    ( 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 21:25:02 -4162.373369  -3.28
iter:   2 21:25:44 -4162.320385  -3.90  -2.82
iter:   3 21:26:27 -4162.318295c -5.11  -3.35
iter:   4 21:27:11 -4162.319156c -5.00  -3.43
iter:   5 21:27:53 -4162.317023c -5.01  -3.46
iter:   6 21:28:45 -4162.316526c -5.53  -3.81
iter:   7 21:29:30 -4162.316588c -5.81  -3.95
iter:   8 21:30:15 -4162.316473c -6.86  -4.15c
iter:   9 21:31:00 -4162.316433c -5.89  -4.21c
iter:  10 21:31:45 -4162.316499c -6.56  -4.37c
iter:  11 21:32:28 -4162.316434c -7.19  -4.34c
iter:  12 21:33:10 -4162.316416c -7.18  -4.53c
iter:  13 21:33:53 -4162.316408c -6.87  -4.62c
iter:  14 21:34:36 -4162.316413c -8.06c -4.84c

Converged after 14 iterations.

Dipole moment: (-5.636661, 2.247925, 0.003023) |e|*Ang

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

Kinetic:       +390.510494
Potential:     -435.382882
External:        +0.000000
XC:            -4116.469643
Entropy (-ST):   -0.524281
Local:           -0.712241
--------------------------
Free energy:   -4162.578554
Extrapolated:  -4162.316413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.05201    1.19587
  0   303      0.11039    0.90679
  0   304      0.22445    0.41915
  0   305      0.38065    0.10534

  1   302     -0.47813    1.99332
  1   303     -0.31096    1.96496
  1   304     -0.18085    1.87703
  1   305      0.11052    0.90614


Fermi level: 0.09170

No gap

Forces in eV/Ang:
  0 Cu    0.00942    0.01045   -0.00846
  1 Cu    0.04008    0.04262   -0.00934
  2 Cu   -0.00040    0.00158    0.01425
  3 Cu   -0.00785   -0.00869    0.00369
  4 Cu   -0.01759    0.00174   -0.00218
  5 Cu   -0.00718   -0.00888   -0.00350
  6 Cu    0.02091   -0.00576   -0.00617
  7 Cu    0.00341   -0.01366    0.00141
  8 Cu   -0.00210   -0.00541   -0.00568
  9 Cu    0.00164   -0.00554   -0.00034
 10 Cu   -0.00133    0.00008   -0.01305
 11 Cu    0.00003   -0.00583   -0.00720
 12 Cu    0.00046   -0.00062   -0.01007
 13 Cu   -0.00428    0.00149   -0.00769
 14 Cu   -0.00043   -0.00818   -0.00017
 15 Cu    0.00919    0.00740    0.00232
 16 Cu    0.00302    0.00482    0.00308
 17 Cu   -0.00304    0.00266   -0.00871
 18 Cu   -0.01443    0.00433    0.00386
 19 Cu   -0.00776   -0.00462   -0.01213
 20 Cu   -0.01276    0.00314   -0.01954
 21 Cu   -0.01700   -0.00226   -0.00642
 22 Cu    0.00882    0.00583   -0.00380
 23 Cu   -0.00104   -0.00581    0.02805
 24 Cu    0.00539   -0.01676    0.03372
 25 Cu    0.01267    0.00956   -0.00419
 26 Cu   -0.01676   -0.00013    0.02499
 27 Cu    0.01928    0.01461    0.02456
 28 Cu    0.00025    0.00270    0.00308
 29 Cu   -0.00343    0.00014    0.00174
 30 Cu   -0.00058    0.00436   -0.00106
 31 Cu   -0.00063   -0.00113   -0.00750
 32 Cu    0.00287   -0.00056    0.00059
 33 Cu   -0.00382    0.00231    0.00011
 34 Cu   -0.00527   -0.00273    0.01117
 35 Cu   -0.00364   -0.00945    0.00309
 36 Cu    0.00476    0.00223   -0.00392
 37 Cu   -0.01180    0.01874   -0.02860
 38 Cu    0.00018   -0.01198   -0.00672
 39 Cu   -0.00668   -0.00700   -0.00095
 40 Cu   -0.00013   -0.00105    0.00776
 41 Cu   -0.00626   -0.01026   -0.00842
 42 Cu   -0.00000   -0.00157   -0.00257
 43 Cu   -0.00156    0.00125    0.00084
 44 Cu    0.00417   -0.00237   -0.00079
 45 Cu    0.00569    0.00075   -0.01384
 46 Cu    0.00667   -0.01264    0.00214
 47 Cu    0.00169    0.00405    0.00004
 48 Cu   -0.00558   -0.00717    0.01422
 49 Cu   -0.00137   -0.00381    0.00470
 50 Cu   -0.00056    0.00608    0.00424
 51 Cu    0.00152    0.00092    0.00189
 52 Cu    0.00288    0.00422   -0.00205
 53 Cu   -0.00299   -0.00153   -0.00568
 54 Cl   -0.00679   -0.00058    0.00545
 55 Cl    0.00700    0.00905    0.01591

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                       Clu    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    Cul                       
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.881717   -0.014828   10.034740    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.170499    2.201806    9.971546    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269679    0.006068   10.031541    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563248    2.252710   10.038782    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.907194    3.014946   12.134195    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588837    0.753548   12.155247    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.499970    3.023028   12.124169    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203391    0.772898   12.122056    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510529    1.512258   14.274045    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817900    3.780129   14.272227    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895760    1.507298   14.284828    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204907    3.780162   14.276604    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898184   -0.006137   16.440633    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203246    2.263509   16.412939    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271257   -0.000744   16.415173    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579050    2.266819   16.417760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898097    3.018440   18.535944    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574927    0.759023   18.537364    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.519002    3.016669   18.558571    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220068    0.769898   18.567923    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484439    1.473426   20.725435    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.843207    3.827477   20.717241    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872592    1.511589   20.653753    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.179867    3.794195   20.646220    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530568    4.557929    9.945042    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.866807    4.533860   10.029224    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.215527    5.277559   12.122197    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797336    5.267397   12.111795    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122022    6.047524   14.243557    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517164    6.046979   14.277290    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510915    4.531204   16.410767    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888927    4.532967   16.408681    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204328    5.283785   18.536054    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815106    5.265718   18.565078    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132775    6.046669   20.649097    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501940    6.066561   20.649493    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515699   -0.030015   10.037254    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.839258    2.241317   10.038931    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122070    3.023944   12.149331    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816924    0.757374   12.148140    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132615    1.510950   14.275788    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441667    3.776692   14.269401    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504328   -0.004391   16.403952    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816909    2.264084   16.408011    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113185    3.026320   18.553530    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805635    0.762664   18.556046    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148175    1.502174   20.654240    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.454073    3.784544   20.647571    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142977    4.524977   10.026610    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444432    5.281064   12.146817    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750655    6.043482   14.265800    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125423    4.535860   16.403429    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432104    5.288565   18.529560    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.749036    6.029871   20.649461    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.152521    2.668125   22.667353    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.842739    3.352044    8.013005    ( 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 21:35:41 -4162.320276  -4.33
iter:   2 21:36:24 -4162.321866  -5.04  -3.53
iter:   3 21:37:06 -4162.317831c -5.67  -3.44
iter:   4 21:37:47 -4162.317483c -5.42  -3.86
iter:   5 21:38:30 -4162.317445c -6.49  -4.19c
iter:   6 21:39:12 -4162.317419c -6.28  -4.35c
iter:   7 21:39:55 -4162.317427c -7.10  -4.50c
iter:   8 21:40:38 -4162.317434c -7.40c -4.64c

Converged after 8 iterations.

Dipole moment: (-5.685261, 2.196401, 0.001545) |e|*Ang

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

Kinetic:       +390.481713
Potential:     -435.373477
External:        +0.000000
XC:            -4116.449700
Entropy (-ST):   -0.524428
Local:           -0.713757
--------------------------
Free energy:   -4162.579649
Extrapolated:  -4162.317434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.05162    1.19570
  0   303      0.11009    0.90615
  0   304      0.22426    0.41835
  0   305      0.37981    0.10576

  1   302     -0.47916    1.99336
  1   303     -0.31152    1.96500
  1   304     -0.18106    1.87677
  1   305      0.10990    0.90711


Fermi level: 0.09127

No gap

Forces in eV/Ang:
  0 Cu    0.00695    0.00604   -0.00594
  1 Cu    0.01812    0.02045   -0.00535
  2 Cu   -0.00077   -0.00029    0.00959
  3 Cu   -0.00103   -0.00389    0.00167
  4 Cu   -0.00413   -0.00234   -0.00354
  5 Cu   -0.00405   -0.00680   -0.00065
  6 Cu    0.00801   -0.00249    0.00098
  7 Cu    0.00165   -0.00214   -0.00178
  8 Cu   -0.00201   -0.00206   -0.00192
  9 Cu   -0.00022   -0.00313    0.00194
 10 Cu   -0.00061   -0.00103   -0.00615
 11 Cu    0.00001   -0.00477   -0.00374
 12 Cu   -0.00002   -0.00016   -0.00466
 13 Cu   -0.00099   -0.00015   -0.00430
 14 Cu    0.00057   -0.00231   -0.00034
 15 Cu    0.00354    0.00202    0.00024
 16 Cu    0.00207    0.00385    0.00086
 17 Cu    0.00049    0.00053   -0.00414
 18 Cu   -0.00748    0.00207   -0.00050
 19 Cu   -0.00509   -0.00380   -0.00817
 20 Cu   -0.00385    0.00290   -0.00955
 21 Cu   -0.01028   -0.00659   -0.00010
 22 Cu    0.00179    0.00186   -0.00566
 23 Cu   -0.00092   -0.00218    0.01376
 24 Cu    0.00546   -0.00067    0.02345
 25 Cu    0.00449    0.00458   -0.00257
 26 Cu   -0.00527   -0.00511    0.01390
 27 Cu    0.00602    0.00533    0.01203
 28 Cu    0.00083    0.00019    0.00520
 29 Cu   -0.00146   -0.00127    0.00410
 30 Cu    0.00087    0.00097   -0.00025
 31 Cu   -0.00072   -0.00020   -0.00452
 32 Cu    0.00095   -0.00113    0.00043
 33 Cu   -0.00124    0.00236   -0.00149
 34 Cu   -0.00419   -0.00126    0.00389
 35 Cu   -0.00244   -0.00303   -0.00127
 36 Cu    0.00236    0.00031   -0.00236
 37 Cu   -0.00314    0.00527   -0.01474
 38 Cu   -0.00284   -0.00897   -0.00186
 39 Cu   -0.00457   -0.00197   -0.00069
 40 Cu   -0.00077   -0.00146    0.00576
 41 Cu   -0.00310   -0.00368   -0.00196
 42 Cu   -0.00104   -0.00020   -0.00181
 43 Cu   -0.00125    0.00124    0.00076
 44 Cu    0.00053   -0.00002    0.00010
 45 Cu    0.00142    0.00178   -0.00732
 46 Cu    0.00180   -0.00571    0.00024
 47 Cu   -0.00063    0.00143   -0.00314
 48 Cu    0.00006   -0.00359    0.00890
 49 Cu   -0.00054   -0.00371    0.00247
 50 Cu   -0.00227    0.00090    0.00539
 51 Cu    0.00001    0.00094    0.00083
 52 Cu    0.00086    0.00269   -0.00185
 53 Cu   -0.00161   -0.00008   -0.00713
 54 Cl   -0.00889   -0.00685   -0.00755
 55 Cl    0.01628    0.02612    0.00867

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                       Clu    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    Cul                       
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.884162   -0.011729   10.033678    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175487    2.207390    9.968025    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268779    0.005327   10.035957    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563079    2.250160   10.040939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905835    3.013667   12.132731    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587256    0.751197   12.155983    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501600    3.021336   12.124235    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203724    0.772150   12.120007    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509809    1.511263   14.273560    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817749    3.779201   14.272965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895657    1.507106   14.282845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204745    3.779097   14.275593    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898323   -0.006205   16.439255    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202828    2.263486   16.411249    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271173   -0.001683   16.415015    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580207    2.267720   16.418056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898773    3.019517   18.534881    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574509    0.759578   18.535562    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517461    3.017381   18.557838    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218777    0.769327   18.565915    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482458    1.472743   20.721328    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.840691    3.826186   20.718062    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872766    1.512688   20.651496    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.179191    3.794081   20.647081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.533098    4.559222    9.954112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867968    4.534051   10.029210    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213127    5.276205   12.126541    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799507    5.268601   12.115394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121886    6.047639   14.244202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516666    6.046671   14.278211    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511110    4.531825   16.410270    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888634    4.532926   16.406558    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204789    5.283723   18.534523    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814487    5.265823   18.565627    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131354    6.045561   20.650058    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501317    6.065983   20.648502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515639   -0.030915   10.037620    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838300    2.241957   10.038361    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121401    3.021170   12.150082    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815400    0.755845   12.149679    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132578    1.510559   14.278234    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440817    3.775125   14.268637    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504098   -0.004613   16.403245    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816730    2.264183   16.407976    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113114    3.026556   18.553628    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806143    0.763216   18.553497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148557    1.500971   20.654047    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.453486    3.785452   20.645604    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143342    4.522704   10.030314    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444142    5.279553   12.148158    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750397    6.043904   14.266863    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125450    4.536072   16.403731    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432612    5.289470   18.528114    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748665    6.030225   20.646267    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.147134    2.664301   22.667231    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.853098    3.366848    8.014863    ( 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 21:41:44 -4162.357509  -3.73
iter:   2 21:42:26 -4162.345476  -3.99  -2.94
iter:   3 21:43:08 -4162.324374c -4.52  -3.04
iter:   4 21:43:50 -4162.318912c -5.75  -3.35
iter:   5 21:44:33 -4162.318872c -5.62  -3.81
iter:   6 21:45:27 -4162.318843c -6.40  -4.13c
iter:   7 21:46:25 -4162.318772c -6.55  -4.22c
iter:   8 21:47:09 -4162.318755c -7.57c -4.37c

Converged after 8 iterations.

Dipole moment: (-5.779412, 2.138347, -0.000649) |e|*Ang

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

Kinetic:       +390.681364
Potential:     -435.515674
External:        +0.000000
XC:            -4116.514752
Entropy (-ST):   -0.524417
Local:           -0.707485
--------------------------
Free energy:   -4162.580963
Extrapolated:  -4162.318755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.05132    1.19830
  0   303      0.10999    0.90788
  0   304      0.22501    0.41668
  0   305      0.37901    0.10681

  1   302     -0.47963    1.99341
  1   303     -0.31095    1.96489
  1   304     -0.18074    1.87669
  1   305      0.11126    0.90159


Fermi level: 0.09151

No gap

Forces in eV/Ang:
  0 Cu   -0.00216   -0.00544   -0.00278
  1 Cu   -0.00788   -0.00411    0.00986
  2 Cu    0.00903    0.00142   -0.00793
  3 Cu    0.00811    0.00635   -0.01369
  4 Cu    0.00745   -0.00164   -0.00189
  5 Cu    0.00655   -0.00499   -0.00328
  6 Cu   -0.00476    0.01145    0.00717
  7 Cu   -0.00651    0.00556    0.00440
  8 Cu    0.00005    0.00565   -0.00060
  9 Cu   -0.00107   -0.00049    0.00120
 10 Cu   -0.00183   -0.00121   -0.00395
 11 Cu   -0.00048   -0.00416   -0.00008
 12 Cu   -0.00204    0.00096    0.00156
 13 Cu    0.00302    0.00163    0.00124
 14 Cu    0.00105    0.00618    0.00275
 15 Cu   -0.00494   -0.00238   -0.00143
 16 Cu   -0.00384   -0.00079    0.00743
 17 Cu    0.00127   -0.00003    0.00720
 18 Cu    0.00389   -0.00539    0.00273
 19 Cu    0.00323   -0.00363    0.00049
 20 Cu    0.00832    0.00265    0.00381
 21 Cu    0.00226   -0.00813   -0.00363
 22 Cu   -0.00393   -0.00621    0.00274
 23 Cu   -0.00124   -0.00065    0.01558
 24 Cu    0.00036    0.01366    0.00163
 25 Cu   -0.00077    0.00639   -0.00234
 26 Cu    0.01190   -0.00433   -0.00528
 27 Cu   -0.00913    0.00370   -0.00390
 28 Cu    0.00133   -0.00046    0.00147
 29 Cu    0.00113   -0.00239    0.00096
 30 Cu    0.00048   -0.00798    0.00295
 31 Cu    0.00149   -0.00237    0.00644
 32 Cu   -0.00312    0.00041    0.01120
 33 Cu    0.00647   -0.00093   -0.00467
 34 Cu    0.00198    0.00247    0.00020
 35 Cu    0.00002    0.00212    0.00572
 36 Cu    0.00106    0.00276   -0.01020
 37 Cu    0.01039   -0.00375   -0.01738
 38 Cu   -0.00083    0.00133   -0.00422
 39 Cu    0.00440    0.00284   -0.01026
 40 Cu   -0.00096   -0.00076   -0.00872
 41 Cu    0.00191    0.00219   -0.00028
 42 Cu    0.00034    0.00424    0.00327
 43 Cu   -0.00043    0.00323    0.00390
 44 Cu   -0.00346   -0.00037    0.00307
 45 Cu   -0.00351    0.00492    0.00806
 46 Cu   -0.00407    0.00105   -0.00002
 47 Cu   -0.00601   -0.00418    0.00773
 48 Cu    0.00380    0.01248   -0.00338
 49 Cu    0.00089    0.00078   -0.00495
 50 Cu   -0.00275   -0.00523    0.00039
 51 Cu   -0.00138   -0.00389    0.00168
 52 Cu   -0.00645    0.00032    0.00706
 53 Cu   -0.00433    0.00235    0.00680
 54 Cl   -0.00614   -0.00402   -0.01111
 55 Cl    0.00819    0.01450   -0.00055

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.954    30.953   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    148.492   148.492   2.4% ||
Hamiltonian:                                73.708     0.154   0.0% |
 Atomic:                                     1.555     0.389   0.0% |
  XC Correction:                             1.166     1.166   0.0% |
 Calculate atomic Hamiltonians:             12.536    12.536   0.2% |
 Communicate:                                2.982     2.982   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                56.431     7.602   0.1% |
  VdW-DF integral:                          48.829     2.056   0.0% |
   Convolution:                              3.297     3.297   0.1% |
   FFT:                                      1.546     1.546   0.0% |
   gather:                                  15.795    15.795   0.3% |
   hmm1:                                     0.932     0.932   0.0% |
   hmm2:                                     2.330     2.330   0.0% |
   iFFT:                                     1.720     1.720   0.0% |
   potential:                               15.954     0.236   0.0% |
    collect:                                 2.406     2.406   0.0% |
    p1:                                      7.488     7.488   0.1% |
    p2:                                      3.302     3.302   0.1% |
    sum:                                     2.522     2.522   0.0% |
   splines:                                  5.198     5.198   0.1% |
LCAO initialization:                       178.304     0.520   0.0% |
 LCAO eigensolver:                           9.957     0.001   0.0% |
  Blacs Orbital Layouts:                     0.482     0.000   0.0% |
   General diagonalize:                      0.474     0.474   0.0% |
   Redistribute coefs:                       0.005     0.005   0.0% |
   Send coefs to domains:                    0.003     0.003   0.0% |
  Calculate projections:                     0.004     0.004   0.0% |
  Distribute overlap matrix:                 9.270     0.000   0.0% |
   Scalapack redistribute:                   0.008     0.008   0.0% |
   blocked summation:                        9.262     9.262   0.1% |
  Potential matrix:                          0.087     0.087   0.0% |
  SparseAtomicCorrection:                    0.011     0.011   0.0% |
  Sum over cells:                            0.101     0.101   0.0% |
 LCAO to grid:                             165.720   165.720   2.6% ||
 Set positions (LCAO WFS):                   2.107     0.015   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:                                    0.413     0.413   0.0% |
  Scalapack redistribute:                    0.028     0.028   0.0% |
  blocked summation:                         1.501     1.501   0.0% |
  mktci:                                     0.147     0.147   0.0% |
PWDescriptor:                                0.926     0.926   0.0% |
Redistribute:                                0.009     0.009   0.0% |
SCF-cycle:                                5788.036   249.904   4.0% |-|
 Davidson:                                4133.212   934.002  14.8% |-----|
  Apply H:                                 486.146   478.715   7.6% |--|
   HMM T:                                    7.431     7.431   0.1% |
  Subspace diag:                           736.551     0.030   0.0% |
   calc_h_matrix:                          570.878   100.238   1.6% ||
    Apply H:                               470.640   462.778   7.4% |--|
     HMM T:                                  7.862     7.862   0.1% |
   diagonalize:                             21.458    21.458   0.3% |
   rotate_psi:                             144.185   144.185   2.3% ||
  calc. matrices:                         1590.413   640.200  10.2% |---|
   Apply H:                                950.213   935.465  14.9% |-----|
    HMM T:                                  14.748    14.748   0.2% |
  diagonalize:                             129.042   129.042   2.1% ||
  rotate_psi:                              257.059   257.059   4.1% |-|
 Density:                                  486.772     0.006   0.0% |
  Atomic density matrices:                   1.760     1.760   0.0% |
  Mix:                                     215.520   215.520   3.4% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          269.373   269.367   4.3% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              893.020     2.077   0.0% |
  Atomic:                                   20.149     5.047   0.1% |
   XC Correction:                           15.101    15.101   0.2% |
  Calculate atomic Hamiltonians:           178.926   178.926   2.8% ||
  Communicate:                              33.109    33.109   0.5% |
  Poisson:                                   0.580     0.580   0.0% |
  XC 3D grid:                              658.180    93.061   1.5% ||
   VdW-DF integral:                        565.119    25.358   0.4% |
    Convolution:                            39.613    39.613   0.6% |
    FFT:                                    19.939    19.939   0.3% |
    gather:                                197.008   197.008   3.1% ||
    hmm1:                                   12.047    12.047   0.2% |
    hmm2:                                   29.401    29.401   0.5% |
    iFFT:                                   21.317    21.317   0.3% |
    potential:                             220.434     2.863   0.0% |
     collect:                               34.207    34.207   0.5% |
     p1:                                    98.600    98.600   1.6% ||
     p2:                                    42.884    42.884   0.7% |
     sum:                                   41.881    41.881   0.7% |
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                            25.127     0.004   0.0% |
  calc_s_matrix:                             3.482     3.482   0.1% |
  inverse-cholesky:                          0.839     0.839   0.0% |
  projections:                              15.261    15.261   0.2% |
  rotate_psi_s:                              5.541     5.541   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      73.166    73.166   1.2% |
-------------------------------------------------------------------
Total:                                              6293.595 100.0%

Memory usage: 1.20 GiB
Date: Fri Oct 14 21:47:26 2022
