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

User:   thorkong@node024.cluster
Date:   Sat Oct  8 21:32:26 2022
Arch:   x86_64
Pid:    67365
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: 243.94 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            
               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                        
                      Cl                      
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.896636   -0.001755   10.002362    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.168776    2.246971   10.039010    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274885   -0.001154   10.002792    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585239    2.269666   10.002363    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.891962    3.027351   12.148866    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586925    0.756363   12.125352    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512505    3.022792   12.172434    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206179    0.751054   12.148872    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511183    1.504379   14.282466    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.826411    3.781376   14.282642    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892803    1.510307   14.266847    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196863    3.780851   14.282465    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889614    0.001553   16.405336    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195384    2.262350   16.401036    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.280458    0.002067   16.405097    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584590    2.261919   16.405337    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889341    3.016754   18.534879    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583932    0.754630   18.577267    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509283    3.020929   18.511270    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.195691    0.754088   18.534876    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.511630    1.471634   20.642190    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.853063    3.796755   20.644682    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.903377    1.516415   20.710410    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.168770    3.797578   20.642189    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510201    4.572094   10.041505    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.903979    4.526888    9.973632    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198734    5.290807   12.148756    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.826093    5.289641   12.148851    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132180    6.042178   14.278338    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510938    6.046064   14.266569    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510611    4.539349   16.401211    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891836    4.533928   16.417111    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202000    5.292697   18.534962    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815594    5.292670   18.534847    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.125134    6.045492   20.681358    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510943    6.032044   20.710084    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.510828    0.011679    9.973630    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.853103    2.246116   10.041510    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132445    3.026973   12.148850    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819775    0.751023   12.148762    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129952    1.509800   14.266569    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437210    3.781803   14.278336    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510853   -0.002343   16.417111    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.824936    2.262872   16.401209    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.129821    3.016364   18.534845    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.823050    0.752910   18.534959    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.117819    1.516814   20.710088    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436562    3.774056   20.681358    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118414    4.527315    9.973297    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437855    5.289093   12.106453    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741343    6.041660   14.278575    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.128997    4.533424   16.416831    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434847    5.287360   18.558388    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.746886    6.044855   20.680930    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.508593    3.020491   22.906545    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.513297    3.023213    7.777158    ( 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 21:37:19 -4202.085627
iter:   2 21:38:06 -4187.146925  -1.05  -1.16
iter:   3 21:38:48 -4179.218130  -1.18  -1.26
iter:   4 21:39:29 -4167.058946  -1.14  -1.32
iter:   5 21:40:11 -4163.889100  -1.67  -1.57
iter:   6 21:40:55 -4167.891549  -1.94  -1.73
iter:   7 21:41:37 -4163.160876  -2.05  -1.71
iter:   8 21:42:18 -4162.965946  -2.37  -2.13
iter:   9 21:43:00 -4162.029088  -3.16  -2.22
iter:  10 21:43:42 -4161.924531  -3.24  -2.56
iter:  11 21:44:27 -4161.891927c -3.18  -2.58
iter:  12 21:45:30 -4161.884203c -4.20  -2.88
iter:  13 21:46:13 -4161.874417c -4.29  -3.01
iter:  14 21:46:55 -4161.873660c -4.74  -3.05
iter:  15 21:47:37 -4161.872260c -5.04  -3.09
iter:  16 21:48:19 -4161.872145c -4.87  -3.18
iter:  17 21:49:04 -4161.868155c -4.44  -3.32
iter:  18 21:49:48 -4161.867568c -5.62  -3.66
iter:  19 21:50:32 -4161.866883c -5.41  -3.89
iter:  20 21:51:16 -4161.866945c -6.11  -3.99
iter:  21 21:52:12 -4161.866988c -6.37  -4.05c
iter:  22 21:53:08 -4161.866991c -7.01  -4.20c
iter:  23 21:53:59 -4161.866958c -7.00  -4.24c
iter:  24 21:54:45 -4161.866946c -7.28  -4.30c
iter:  25 21:55:27 -4161.866972c -7.09  -4.38c
iter:  26 21:56:10 -4161.866953c -7.69c -4.67c

Converged after 26 iterations.

Dipole moment: (-9.094479, -0.350693, -0.000185) |e|*Ang

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

Kinetic:       +381.513993
Potential:     -428.300133
External:        +0.000000
XC:            -4114.031054
Entropy (-ST):   -0.528031
Local:           -0.785744
--------------------------
Free energy:   -4162.130969
Extrapolated:  -4161.866953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.17168    1.11375
  0   303     -0.13472    0.92957
  0   304     -0.00599    0.38669
  0   305      0.13725    0.10825

  1   302     -0.73969    1.99458
  1   303     -0.54690    1.96334
  1   304     -0.42673    1.88305
  1   305     -0.12379    0.87540


Fermi level: -0.14883

No gap

Forces in eV/Ang:
  0 Cu   -0.00564    0.00083    0.07577
  1 Cu    0.22711    0.13117   -0.36999
  2 Cu    0.00375    0.00221    0.07986
  3 Cu   -0.00215   -0.00522    0.07576
  4 Cu    0.07088   -0.00076   -0.10955
  5 Cu   -0.00158   -0.00086   -0.00131
  6 Cu   -0.00178   -0.00099   -0.10931
  7 Cu    0.03474    0.06184   -0.10957
  8 Cu    0.01131    0.02563    0.00756
  9 Cu   -0.02555   -0.01470    0.00889
 10 Cu   -0.02691   -0.01549   -0.00423
 11 Cu    0.02780   -0.00294    0.00756
 12 Cu   -0.00325   -0.00693    0.08168
 13 Cu    0.02539    0.01471   -0.00844
 14 Cu   -0.00523   -0.00296    0.08103
 15 Cu   -0.00767    0.00073    0.08167
 16 Cu    0.06475    0.00364    0.10669
 17 Cu   -0.00394   -0.00222   -0.02834
 18 Cu    0.00166    0.00100    0.10950
 19 Cu    0.03548    0.05433    0.10670
 20 Cu   -0.00376    0.25409    0.37300
 21 Cu   -0.22720   -0.13114    0.37028
 22 Cu   -0.14224   -0.08207   -0.15656
 23 Cu    0.21808   -0.13022    0.37298
 24 Cu    0.00363   -0.25413   -0.37272
 25 Cu   -0.14397    0.08923    0.15680
 26 Cu    0.03524   -0.05869   -0.10593
 27 Cu   -0.03568   -0.05437   -0.10664
 28 Cu    0.00308    0.00694   -0.08131
 29 Cu    0.00570    0.02715   -0.00005
 30 Cu   -0.01148   -0.02561   -0.00710
 31 Cu   -0.02648    0.00857    0.00040
 32 Cu    0.03308   -0.05986    0.10600
 33 Cu   -0.03482   -0.06176    0.10963
 34 Cu    0.00549   -0.00081   -0.07528
 35 Cu   -0.00535    0.16916   -0.15633
 36 Cu    0.00524   -0.16922    0.15681
 37 Cu   -0.21836    0.13031   -0.37274
 38 Cu   -0.06497   -0.00363   -0.10663
 39 Cu   -0.03325    0.05994   -0.10594
 40 Cu    0.02631   -0.00856   -0.00004
 41 Cu    0.00750   -0.00072   -0.08130
 42 Cu   -0.00586   -0.02714    0.00039
 43 Cu   -0.02796    0.00294   -0.00709
 44 Cu   -0.07093    0.00080    0.10964
 45 Cu   -0.03534    0.05865    0.10600
 46 Cu    0.14377   -0.08914   -0.15634
 47 Cu    0.00202    0.00521   -0.07527
 48 Cu    0.14218    0.08214    0.15706
 49 Cu    0.00378    0.00224    0.02858
 50 Cu    0.00507    0.00298   -0.08065
 51 Cu    0.02674    0.01549    0.00461
 52 Cu    0.00138    0.00086    0.00150
 53 Cu   -0.00388   -0.00221   -0.07935
 54 Cl    0.00382    0.00221   -1.08248
 55 Cl   -0.00384   -0.00221    1.08152

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                      Cl                      
                        Cu    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                        
                      Cl                      
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.896072   -0.001672   10.009939    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191487    2.260088   10.002011    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275260   -0.000933   10.010778    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585024    2.269144   10.009939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899050    3.027275   12.137911    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586767    0.756277   12.125221    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512327    3.022693   12.161503    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209653    0.757238   12.137915    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512314    1.506942   14.283222    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823856    3.779906   14.283531    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890112    1.508758   14.266424    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.199643    3.780557   14.283221    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889289    0.000860   16.413504    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197923    2.263821   16.400192    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279935    0.001771   16.413200    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583823    2.261992   16.413504    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895816    3.017118   18.545548    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583538    0.754408   18.574433    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509449    3.021029   18.522220    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199239    0.759521   18.545546    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.511254    1.497043   20.679490    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830343    3.783641   20.681710    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.889153    1.508208   20.694754    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.190578    3.784556   20.679487    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510564    4.546681   10.004233    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.889582    4.535811    9.989312    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202258    5.284938   12.138163    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822525    5.284204   12.138187    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132488    6.042872   14.270207    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511508    6.048779   14.266564    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509463    4.536788   16.400501    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889188    4.534785   16.417151    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205308    5.286711   18.545562    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812112    5.286494   18.545810    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.125683    6.045411   20.673830    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510408    6.048960   20.694451    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511352   -0.005243    9.989311    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831267    2.259147   10.004236    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125948    3.026610   12.138187    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816450    0.757017   12.138168    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132583    1.508944   14.266565    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437960    3.781731   14.270206    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510267   -0.005057   16.417150    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.822140    2.263166   16.400500    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122728    3.016444   18.545809    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819516    0.758775   18.545559    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.132196    1.507900   20.694454    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436764    3.774577   20.673831    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.132632    4.535529    9.989003    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438233    5.289317   12.109311    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741850    6.041958   14.270510    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131671    4.534973   16.417292    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434985    5.287446   18.558538    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.746498    6.044634   20.672995    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.508975    3.020712   22.798297    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.512913    3.022992    7.885310    ( 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 21:57:25 -4165.782872  -1.89
iter:   2 21:58:09 -4162.521322  -2.13  -1.93
iter:   3 21:59:18 -4162.331595  -3.69  -2.52
iter:   4 22:00:00 -4162.297074c -3.29  -2.69
iter:   5 22:00:43 -4162.243993c -3.80  -2.73
iter:   6 22:01:26 -4162.221904c -3.96  -2.91
iter:   7 22:02:08 -4162.216742c -3.78  -3.00
iter:   8 22:02:51 -4162.215716c -5.09  -3.41
iter:   9 22:03:33 -4162.210470c -4.55  -3.47
iter:  10 22:04:14 -4162.210514c -5.14  -3.64
iter:  11 22:04:56 -4162.210546c -5.72  -3.64
iter:  12 22:05:39 -4162.209577c -5.87  -3.62
iter:  13 22:06:21 -4162.209330c -5.31  -3.88
iter:  14 22:07:04 -4162.209411c -6.34  -4.10c
iter:  15 22:07:47 -4162.209298c -5.98  -4.18c
iter:  16 22:08:30 -4162.209312c -6.60  -4.46c
iter:  17 22:09:26 -4162.209283c -6.63  -4.51c
iter:  18 22:10:09 -4162.209273c -7.61c -4.59c

Converged after 18 iterations.

Dipole moment: (-7.937406, 0.646117, 0.001170) |e|*Ang

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

Kinetic:       +382.320520
Potential:     -428.875498
External:        +0.000000
XC:            -4114.634259
Entropy (-ST):   -0.526758
Local:           -0.756657
--------------------------
Free energy:   -4162.472652
Extrapolated:  -4162.209273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.03637    1.12147
  0   303     -0.00062    0.94337
  0   304      0.13371    0.37797
  0   305      0.27662    0.10572

  1   302     -0.58560    1.99357
  1   303     -0.41402    1.96475
  1   304     -0.29001    1.88323
  1   305      0.01113    0.88509


Fermi level: -0.01196

No gap

Forces in eV/Ang:
  0 Cu   -0.01167    0.00712    0.04567
  1 Cu    0.01621    0.00945   -0.20708
  2 Cu    0.01168    0.00681    0.04829
  3 Cu    0.00028   -0.01359    0.04567
  4 Cu    0.05882   -0.03194   -0.08697
  5 Cu   -0.00057   -0.00028    0.02355
  6 Cu    0.00107    0.00067   -0.08215
  7 Cu    0.00171    0.06700   -0.08698
  8 Cu    0.00423    0.00815   -0.02075
  9 Cu   -0.00490   -0.00278   -0.01729
 10 Cu   -0.00352   -0.00198   -0.00322
 11 Cu    0.00912   -0.00033   -0.02075
 12 Cu    0.01327   -0.01269    0.05570
 13 Cu    0.00488    0.00288    0.01427
 14 Cu   -0.02049   -0.01178    0.05349
 15 Cu   -0.00440    0.01792    0.05570
 16 Cu    0.05572    0.03206    0.08302
 17 Cu   -0.00223   -0.00123   -0.08364
 18 Cu   -0.00131   -0.00070    0.08074
 19 Cu    0.05559    0.03230    0.08303
 20 Cu   -0.00218    0.01324    0.20602
 21 Cu   -0.01678   -0.00963    0.20692
 22 Cu   -0.07674   -0.04426   -0.11181
 23 Cu    0.01023   -0.00837    0.20600
 24 Cu    0.00189   -0.01294   -0.20623
 25 Cu   -0.07513    0.04741    0.10865
 26 Cu    0.05729   -0.03325   -0.08528
 27 Cu   -0.05554   -0.03200   -0.08416
 28 Cu   -0.01309    0.01268   -0.05764
 29 Cu    0.00379    0.00724   -0.00198
 30 Cu   -0.00426   -0.00812    0.01770
 31 Cu   -0.00797    0.00028   -0.00007
 32 Cu    0.00016   -0.06678    0.08419
 33 Cu   -0.00214   -0.06737    0.08589
 34 Cu    0.01140   -0.00708   -0.04808
 35 Cu   -0.00366    0.08898   -0.11071
 36 Cu    0.00344   -0.08868    0.10866
 37 Cu   -0.01031    0.00822   -0.20624
 38 Cu   -0.05552   -0.03203   -0.08416
 39 Cu   -0.00019    0.06633   -0.08530
 40 Cu    0.00811   -0.00026   -0.00198
 41 Cu    0.00438   -0.01759   -0.05764
 42 Cu   -0.00379   -0.00697   -0.00007
 43 Cu   -0.00921    0.00045    0.01771
 44 Cu   -0.05946    0.03191    0.08590
 45 Cu   -0.05780    0.03360    0.08419
 46 Cu    0.07517   -0.04757   -0.11072
 47 Cu   -0.00048    0.01347   -0.04807
 48 Cu    0.07626    0.04408    0.10977
 49 Cu    0.00202    0.00122    0.08166
 50 Cu    0.02022    0.01173   -0.05546
 51 Cu    0.00328    0.00195    0.00105
 52 Cu    0.00040    0.00029   -0.02566
 53 Cu   -0.01179   -0.00676   -0.05067
 54 Cl    0.00474    0.00274   -0.72943
 55 Cl   -0.00479   -0.00276    0.73320

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                      Cl                      
                        Cu    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                        
                      Cl                      
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.895245   -0.001551   10.021052    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.224794    2.279325    9.947749    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.275810   -0.000608   10.022490    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584710    2.268379   10.021050    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.909446    3.027163   12.121844    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586535    0.756151   12.125028    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512065    3.022549   12.145472    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.214747    0.766308   12.121846    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513972    1.510700   14.284330    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820108    3.777750   14.284835    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.886165    1.506487   14.265803    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203721    3.780126   14.284329    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888812   -0.000157   16.425483    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201646    2.265980   16.398954    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279168    0.001336   16.425083    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582698    2.262099   16.425482    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905313    3.017652   18.561196    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582961    0.754083   18.570278    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509692    3.021176   18.538278    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.204443    0.767489   18.561194    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510702    1.534308   20.734194    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.797022    3.764408   20.736014    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.868292    1.496172   20.671792    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.222561    3.765458   20.734187    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511096    4.509410    9.949570    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868468    4.548897   10.012309    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207426    5.276332   12.122628    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817293    5.276230   12.122547    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132941    6.043889   14.258283    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512344    6.052760   14.266557    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507780    4.533033   16.399460    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885305    4.536042   16.417209    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.210158    5.277931   18.561108    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.807005    5.277436   18.561889    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.126489    6.045292   20.662790    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509623    6.073768   20.671524    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512120   -0.030061   10.012309    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.799242    2.278259    9.949570    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116419    3.026078   12.122549    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811574    0.765807   12.122632    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.136442    1.507689   14.266559    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439060    3.781625   14.258282    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509408   -0.009038   16.417208    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818039    2.263598   16.399459    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.112325    3.016561   18.561889    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814332    0.767376   18.561105    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.153281    1.494828   20.671525    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.437060    3.775342   20.662791    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.153483    4.547576   10.012038    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438788    5.289645   12.113503    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742593    6.042395   14.258683    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135593    4.537245   16.417968    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435189    5.287571   18.558758    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.745930    6.044309   20.661358    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.509536    3.021037   22.639542    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.512350    3.022667    8.043926    ( 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 22:11:15 -4170.465942  -1.53
iter:   2 22:11:57 -4163.224055  -1.75  -1.76
iter:   3 22:12:39 -4162.818592  -2.99  -2.29
iter:   4 22:13:21 -4162.812144  -3.07  -2.38
iter:   5 22:14:03 -4162.368138  -3.09  -2.38
iter:   6 22:14:45 -4162.334367  -3.22  -2.76
iter:   7 22:15:39 -4162.313054c -3.42  -2.83
iter:   8 22:16:25 -4162.318385c -4.25  -3.20
iter:   9 22:17:08 -4162.304050c -4.16  -3.30
iter:  10 22:17:50 -4162.303602c -4.51  -3.45
iter:  11 22:18:46 -4162.302471c -5.48  -3.57
iter:  12 22:19:29 -4162.302613c -4.98  -3.67
iter:  13 22:20:12 -4162.301382c -5.84  -3.60
iter:  14 22:20:54 -4162.301271c -6.29  -3.87
iter:  15 22:21:36 -4162.301298c -5.87  -4.01c
iter:  16 22:22:21 -4162.301462c -5.89  -4.14c
iter:  17 22:23:05 -4162.301314c -6.59  -4.29c
iter:  18 22:23:50 -4162.301268c -5.95  -4.40c
iter:  19 22:24:34 -4162.301285c -6.93  -4.46c
iter:  20 22:25:18 -4162.301271c -7.09  -4.42c
iter:  21 22:26:04 -4162.301278c -7.73c -4.80c

Converged after 21 iterations.

Dipole moment: (-6.186225, 2.108216, 0.000488) |e|*Ang

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

Kinetic:       +388.602930
Potential:     -433.736731
External:        +0.000000
XC:            -4116.163214
Entropy (-ST):   -0.525841
Local:           -0.741342
--------------------------
Free energy:   -4162.564199
Extrapolated:  -4162.301278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.14984    1.14286
  0   303      0.18436    0.97126
  0   304      0.32682    0.37021
  0   305      0.47125    0.10173

  1   302     -0.35603    1.99051
  1   303     -0.23042    1.96708
  1   304     -0.09345    1.87646
  1   305      0.20056    0.89067


Fermi level: 0.17861

No gap

Forces in eV/Ang:
  0 Cu   -0.02010    0.01515   -0.00369
  1 Cu   -0.44554   -0.25710    0.18127
  2 Cu    0.02310    0.01341   -0.00430
  3 Cu    0.00301   -0.02489   -0.00368
  4 Cu    0.04111   -0.07516   -0.03955
  5 Cu    0.00110    0.00069    0.06473
  6 Cu    0.00572    0.00337   -0.02814
  7 Cu   -0.04458    0.07326   -0.03955
  8 Cu   -0.00687   -0.02177   -0.06316
  9 Cu    0.02864    0.01659   -0.05656
 10 Cu    0.03065    0.01774    0.00057
 11 Cu   -0.02235    0.00503   -0.06316
 12 Cu    0.03411   -0.01930    0.01730
 13 Cu   -0.02874   -0.01654    0.05555
 14 Cu   -0.03905   -0.02250    0.01336
 15 Cu    0.00029    0.03927    0.01731
 16 Cu    0.04227    0.07067    0.03674
 17 Cu    0.00086    0.00054   -0.17126
 18 Cu   -0.00593   -0.00336    0.02788
 19 Cu    0.08231    0.00134    0.03675
 20 Cu   -0.00056   -0.51642   -0.18510
 21 Cu    0.44548    0.25723   -0.18155
 22 Cu    0.03345    0.01931   -0.02683
 23 Cu   -0.44759    0.25780   -0.18506
 24 Cu    0.00033    0.51629    0.18484
 25 Cu    0.03984   -0.02306    0.02298
 26 Cu    0.08749    0.00216   -0.03982
 27 Cu   -0.08234   -0.00117   -0.03666
 28 Cu   -0.03419    0.01932   -0.01798
 29 Cu    0.00088   -0.02229   -0.00261
 30 Cu    0.00675    0.02175    0.06214
 31 Cu    0.01886   -0.01198    0.00192
 32 Cu   -0.04560   -0.07488    0.03991
 33 Cu    0.04431   -0.07336    0.03964
 34 Cu    0.01991   -0.01512    0.00298
 35 Cu   -0.00003   -0.04573   -0.02355
 36 Cu   -0.00006    0.04597    0.02298
 37 Cu    0.44737   -0.25777    0.18487
 38 Cu   -0.04220   -0.07068   -0.03667
 39 Cu    0.04562    0.07476   -0.03983
 40 Cu   -0.01890    0.01198   -0.00261
 41 Cu   -0.00042   -0.03918   -0.01798
 42 Cu   -0.00100    0.02239    0.00192
 43 Cu    0.02217   -0.00495    0.06214
 44 Cu   -0.04139    0.07511    0.03963
 45 Cu   -0.08768   -0.00201    0.03992
 46 Cu   -0.03964    0.02284   -0.02356
 47 Cu   -0.00321    0.02487    0.00299
 48 Cu   -0.03363   -0.01940    0.02628
 49 Cu   -0.00104   -0.00055    0.17096
 50 Cu    0.03886    0.02249   -0.01409
 51 Cu   -0.03084   -0.01775   -0.00137
 52 Cu   -0.00117   -0.00062   -0.06507
 53 Cu   -0.02321   -0.01331    0.00358
 54 Cl    0.00451    0.00264    0.27503
 55 Cl   -0.00460   -0.00263   -0.27289

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                      Cl                      
                        Cu    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                        
                      Cl                      
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.893961   -0.000498   10.018896    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.187537    2.257823    9.969848    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277354    0.000287   10.020188    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584977    2.266745   10.018895    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.910587    3.021855   12.121780    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586653    0.756221   12.129649    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512515    3.022813   12.146211    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210719    0.769954   12.121783    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513202    1.508516   14.279664    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822777    3.779294   14.280604    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889010    1.508132   14.265949    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201442    3.780555   14.279663    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891310   -0.001351   16.424667    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198974    2.264439   16.403102    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276531   -0.000184   16.424003    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582910    2.264864   16.424667    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.906690    3.022569   18.561132    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583120    0.754177   18.558848    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509230    3.020913   18.537517    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.209389    0.766225   18.561130    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510756    1.491354   20.711748    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.834276    3.785918   20.713888    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874220    1.499593   20.673805    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.185385    3.786986   20.711745    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511029    4.552356    9.971990    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.874891    4.545032   10.010017    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212746    5.277952   12.122455    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812349    5.277506   12.122615    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130440    6.045085   14.259042    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512265    6.050502   14.266373    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508546    4.535215   16.404041    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887303    4.534979   16.417335    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.206099    5.274120   18.561286    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811016    5.273780   18.561958    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127763    6.044241   20.664884    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509755    6.066297   20.673764    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.511985   -0.022571   10.010016    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.836409    2.256731    9.971993    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115053    3.021159   12.122616    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815639    0.769607   12.122458    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134444    1.508753   14.266375    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438843    3.778866   14.259041    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509484   -0.006772   16.417334    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820309    2.263174   16.404041    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.111165    3.021864   18.561957    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809002    0.765767   18.561284    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.146877    1.498675   20.673764    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436782    3.776974   20.664885    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.147544    4.544148   10.009974    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438619    5.289550   12.124905    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745220    6.043914   14.259701    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.132739    4.535600   16.417756    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435071    5.287506   18.554108    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744382    6.043421   20.663596    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.509760    3.021169   22.686102    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.512120    3.022537    7.997541    ( 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 22:27:09 -4163.205199  -2.06
iter:   2 22:28:04 -4162.622361  -2.93  -2.29
iter:   3 22:28:49 -4162.503810  -3.50  -2.60
iter:   4 22:29:30 -4162.620956c -2.98  -2.71
iter:   5 22:30:18 -4162.429980c -3.56  -2.56
iter:   6 22:31:03 -4162.398605c -3.49  -3.03
iter:   7 22:31:45 -4162.404536c -4.17  -3.29
iter:   8 22:32:27 -4162.392345c -3.95  -3.46
iter:   9 22:33:11 -4162.391588c -5.70  -3.69
iter:  10 22:33:55 -4162.391153c -5.76  -3.78
iter:  11 22:34:41 -4162.391514c -5.40  -3.83
iter:  12 22:35:24 -4162.391525c -5.55  -3.78
iter:  13 22:36:07 -4162.391332c -6.82  -4.02c
iter:  14 22:36:49 -4162.391133c -5.75  -4.05c
iter:  15 22:37:40 -4162.390955c -6.47  -4.17c
iter:  16 22:38:36 -4162.390886c -6.51  -4.47c
iter:  17 22:39:19 -4162.390868c -7.15  -4.63c
iter:  18 22:40:02 -4162.390866c -7.00  -4.69c
iter:  19 22:40:45 -4162.390865c -7.79c -4.79c

Converged after 19 iterations.

Dipole moment: (-6.631278, 1.759967, 0.000273) |e|*Ang

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

Kinetic:       +385.752242
Potential:     -431.565327
External:        +0.000000
XC:            -4115.565001
Entropy (-ST):   -0.525017
Local:           -0.750271
--------------------------
Free energy:   -4162.653374
Extrapolated:  -4162.390865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.07527    1.13896
  0   303      0.10925    0.96994
  0   304      0.25011    0.37427
  0   305      0.39514    0.10245

  1   302     -0.44045    1.99133
  1   303     -0.30051    1.96533
  1   304     -0.17272    1.88090
  1   305      0.12390    0.89706


Fermi level: 0.10324

No gap

Forces in eV/Ang:
  0 Cu   -0.00531    0.00555    0.00535
  1 Cu   -0.05203   -0.02998   -0.03881
  2 Cu    0.00760    0.00444    0.00539
  3 Cu    0.00211   -0.00729    0.00535
  4 Cu    0.00883   -0.01377   -0.01526
  5 Cu    0.00086    0.00054    0.04824
  6 Cu    0.00247    0.00148   -0.07477
  7 Cu   -0.00754    0.01460   -0.01527
  8 Cu    0.00073   -0.00206   -0.02565
  9 Cu    0.00529    0.00311   -0.02342
 10 Cu    0.01239    0.00721    0.01534
 11 Cu   -0.00147    0.00175   -0.02565
 12 Cu    0.01950   -0.01364    0.01371
 13 Cu   -0.00544   -0.00309    0.02236
 14 Cu   -0.02398   -0.01380    0.01232
 15 Cu   -0.00211    0.02379    0.01371
 16 Cu    0.00663    0.01298    0.01254
 17 Cu   -0.00181   -0.00100   -0.08620
 18 Cu   -0.00265   -0.00147    0.07447
 19 Cu    0.01452   -0.00068    0.01254
 20 Cu   -0.00055   -0.06355    0.03678
 21 Cu    0.05183    0.02999    0.03896
 22 Cu   -0.00516   -0.00294   -0.04987
 23 Cu   -0.05537    0.03141    0.03679
 24 Cu    0.00035    0.06352   -0.03661
 25 Cu   -0.00059    0.00229    0.04812
 26 Cu    0.01713    0.00100   -0.01377
 27 Cu   -0.01460    0.00069   -0.01271
 28 Cu   -0.01958    0.01365   -0.01446
 29 Cu    0.00166   -0.01013    0.01538
 30 Cu   -0.00085    0.00211    0.02458
 31 Cu    0.00790   -0.00656   -0.01617
 32 Cu   -0.00958   -0.01445    0.01363
 33 Cu    0.00745   -0.01462    0.01511
 34 Cu    0.00523   -0.00558   -0.00568
 35 Cu   -0.00178    0.00176   -0.04835
 36 Cu    0.00165   -0.00161    0.04812
 37 Cu    0.05511   -0.03136   -0.03660
 38 Cu   -0.00673   -0.01293   -0.01270
 39 Cu    0.00940    0.01440   -0.01377
 40 Cu   -0.00799    0.00659    0.01539
 41 Cu    0.00198   -0.02370   -0.01446
 42 Cu   -0.00178    0.01020   -0.01617
 43 Cu    0.00135   -0.00172    0.02458
 44 Cu   -0.00895    0.01382    0.01511
 45 Cu   -0.01732   -0.00102    0.01363
 46 Cu    0.00061   -0.00238   -0.04836
 47 Cu   -0.00226    0.00738   -0.00568
 48 Cu    0.00494    0.00289    0.04963
 49 Cu    0.00167    0.00102    0.08578
 50 Cu    0.02378    0.01379   -0.01308
 51 Cu   -0.01255   -0.00719   -0.01618
 52 Cu   -0.00099   -0.00052   -0.04857
 53 Cu   -0.00781   -0.00445   -0.00572
 54 Cl    0.00481    0.00279   -0.25924
 55 Cl   -0.00486   -0.00278    0.26090

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                      Cl                      
                        Cu    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                        
                      Cl                      
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.892872    0.000405   10.020788    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176475    2.251446    9.963244    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278696    0.001070   10.022148    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585208    2.265361   10.020787    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.913771    3.018755   12.117270    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586730    0.756273   12.135755    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512852    3.023014   12.136290    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209621    0.774272   12.117271    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513329    1.508303   14.275873    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823462    3.779696   14.277207    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.890394    1.508938   14.267346    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201313    3.780783   14.275873    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893913   -0.003242   16.427966    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198269    2.264039   16.406382    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273220   -0.002089   16.427064    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582567    2.268075   16.427965    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909573    3.025544   18.565261    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582891    0.754051   18.546034    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508870    3.020712   18.547407    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213401    0.767244   18.565260    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510618    1.478045   20.718126    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.845316    3.792300   20.720505    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.871760    1.498177   20.665378    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.173780    3.793535   20.718124    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511140    4.565659    9.965627    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872985    4.546435   10.018190    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.217126    5.276963   12.118151    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808325    5.276491   12.118473    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127824    6.046978   14.255662    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512555    6.049535   14.267780    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508401    4.535432   16.407715    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887989    4.534236   16.415844    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204751    5.269818   18.565581    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812096    5.269460   18.566458    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128838    6.043337   20.662954    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.509481    6.068665   20.665564    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.512243   -0.024920   10.018190    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.847979    2.250189    9.965631    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.112158    3.018190   12.118474    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816967    0.773904   12.118153    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133746    1.509498   14.267782    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439168    3.775666   14.255662    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509177   -0.005796   16.415842    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820419    2.262950   16.407715    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.107962    3.024968   18.566457    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804598    0.766758   18.565578    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148787    1.497260   20.665562    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436530    3.778366   20.662955    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.149978    4.545558   10.018375    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438827    5.289677   12.137678    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748505    6.045819   14.256558    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.131332    4.534795   16.416268    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434976    5.287458   18.547966    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.743015    6.042639   20.661597    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.510399    3.021541   22.646853    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.511474    3.022166    8.036980    ( 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 22:41:51 -4162.723724  -2.77
iter:   2 22:42:34 -4162.435584  -3.24  -2.48
iter:   3 22:43:17 -4162.428847c -4.64  -3.09
iter:   4 22:43:59 -4162.441660c -4.37  -3.14
iter:   5 22:44:41 -4162.418131c -4.27  -3.01
iter:   6 22:45:24 -4162.416356c -4.95  -3.54
iter:   7 22:46:06 -4162.418182c -4.73  -3.59
iter:   8 22:46:48 -4162.417513c -6.14  -3.83
iter:   9 22:47:30 -4162.416277c -5.12  -3.93
iter:  10 22:48:16 -4162.416538c -6.24  -4.04c
iter:  11 22:49:04 -4162.416147c -5.63  -3.96
iter:  12 22:49:46 -4162.416005c -6.70  -4.23c
iter:  13 22:50:28 -4162.416003c -6.72  -4.48c
iter:  14 22:51:10 -4162.416010c -7.77c -4.61c

Converged after 14 iterations.

Dipole moment: (-6.395481, 1.962495, 0.000342) |e|*Ang

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

Kinetic:       +387.343027
Potential:     -432.842732
External:        +0.000000
XC:            -4115.929604
Entropy (-ST):   -0.525028
Local:           -0.724187
--------------------------
Free energy:   -4162.678524
Extrapolated:  -4162.416010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.10423    1.14230
  0   303      0.13705    0.97920
  0   304      0.27939    0.37541
  0   305      0.42616    0.10112

  1   302     -0.39822    1.99018
  1   303     -0.27205    1.96573
  1   304     -0.14035    1.87783
  1   305      0.15085    0.91043


Fermi level: 0.13289

No gap

Forces in eV/Ang:
  0 Cu   -0.00326    0.00365   -0.00397
  1 Cu   -0.01866   -0.01076    0.00231
  2 Cu    0.00611    0.00358   -0.00493
  3 Cu    0.00149   -0.00457   -0.00397
  4 Cu   -0.01085    0.00141    0.00977
  5 Cu    0.00142    0.00086    0.03921
  6 Cu    0.00167    0.00101   -0.06486
  7 Cu   -0.00423   -0.01004    0.00976
  8 Cu    0.00167    0.00693   -0.01494
  9 Cu   -0.00414   -0.00234   -0.01456
 10 Cu    0.00461    0.00272    0.01921
 11 Cu    0.00679   -0.00194   -0.01493
 12 Cu    0.01113   -0.00873   -0.00032
 13 Cu    0.00405    0.00239    0.01419
 14 Cu   -0.01372   -0.00787   -0.00061
 15 Cu   -0.00203    0.01409   -0.00032
 16 Cu   -0.01368   -0.00179   -0.01185
 17 Cu   -0.00193   -0.00108   -0.04676
 18 Cu   -0.00180   -0.00099    0.06442
 19 Cu   -0.00843   -0.01088   -0.01186
 20 Cu   -0.00084   -0.02375   -0.00270
 21 Cu    0.01814    0.01054   -0.00203
 22 Cu   -0.00120   -0.00065   -0.03414
 23 Cu   -0.02100    0.01121   -0.00270
 24 Cu    0.00072    0.02421    0.00300
 25 Cu    0.00264    0.00023    0.03220
 26 Cu   -0.00579    0.01063    0.01149
 27 Cu    0.00837    0.01105    0.01163
 28 Cu   -0.01118    0.00875    0.00060
 29 Cu    0.00171   -0.00378    0.01998
 30 Cu   -0.00177   -0.00690    0.01456
 31 Cu    0.00242   -0.00344   -0.01978
 32 Cu   -0.00629    0.01015   -0.01169
 33 Cu    0.00398    0.00991   -0.00999
 34 Cu    0.00306   -0.00364    0.00315
 35 Cu   -0.00162   -0.00223   -0.03288
 36 Cu    0.00149    0.00222    0.03220
 37 Cu    0.02125   -0.01142    0.00301
 38 Cu    0.01372    0.00179    0.01163
 39 Cu    0.00627   -0.01027    0.01148
 40 Cu   -0.00246    0.00345    0.01999
 41 Cu    0.00194   -0.01398    0.00061
 42 Cu   -0.00182    0.00390   -0.01978
 43 Cu   -0.00691    0.00200    0.01456
 44 Cu    0.01057   -0.00146   -0.00999
 45 Cu    0.00563   -0.01047   -0.01169
 46 Cu   -0.00277   -0.00023   -0.03289
 47 Cu   -0.00167    0.00453    0.00316
 48 Cu    0.00108    0.00066    0.03346
 49 Cu    0.00179    0.00108    0.04619
 50 Cu    0.01355    0.00788    0.00088
 51 Cu   -0.00478   -0.00271   -0.01901
 52 Cu   -0.00157   -0.00086   -0.03979
 53 Cu   -0.00622   -0.00354    0.00413
 54 Cl    0.00308    0.00182   -0.06559
 55 Cl   -0.00319   -0.00181    0.06544

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                      Cl                      
                        Cu    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                        
                      Cl                      
                                              
                                              
                                              
                                              
                                              

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     5.510979    3.021882   22.628867    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.510877    3.021827    8.054980    ( 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 22:52:16 -4162.431546  -3.42
iter:   2 22:53:10 -4162.431271  -4.61  -3.23
iter:   3 22:54:09 -4162.426826c -5.07  -3.23
iter:   4 22:55:00 -4162.423239c -4.53  -3.33
iter:   5 22:55:47 -4162.423037c -5.43  -3.74
iter:   6 22:56:29 -4162.422587c -5.16  -3.85
iter:   7 22:57:11 -4162.422683c -6.15  -3.96
iter:   8 22:58:06 -4162.422545c -5.91  -4.11c
iter:   9 22:58:56 -4162.422535c -6.95  -4.38c
iter:  10 22:59:39 -4162.422509c -7.24  -4.49c
iter:  11 23:00:24 -4162.422480c -7.35  -4.55c
iter:  12 23:01:06 -4162.422444c -7.06  -4.66c
iter:  13 23:01:49 -4162.422446c -8.02c -4.92c

Converged after 13 iterations.

Dipole moment: (-6.340148, 2.000614, 0.000006) |e|*Ang

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

Kinetic:       +388.276523
Potential:     -433.578826
External:        +0.000000
XC:            -4116.129792
Entropy (-ST):   -0.525377
Local:           -0.727663
--------------------------
Free energy:   -4162.685134
Extrapolated:  -4162.422446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302      0.11302    1.14581
  0   303      0.14543    0.98479
  0   304      0.28904    0.37496
  0   305      0.43573    0.10106

  1   302     -0.38410    1.98971
  1   303     -0.26367    1.96611
  1   304     -0.12774    1.87420
  1   305      0.15917    0.91629


Fermi level: 0.14239

No gap

Forces in eV/Ang:
  0 Cu   -0.00054    0.00146    0.00381
  1 Cu    0.00464    0.00269    0.00816
  2 Cu    0.00335    0.00198    0.00322
  3 Cu    0.00095   -0.00113    0.00381
  4 Cu   -0.00634    0.00144    0.01625
  5 Cu    0.00116    0.00071    0.01577
  6 Cu    0.00117    0.00072   -0.02727
  7 Cu   -0.00196   -0.00615    0.01625
  8 Cu    0.00102    0.01328   -0.00739
  9 Cu   -0.00996   -0.00570   -0.00747
 10 Cu    0.00494    0.00290    0.01996
 11 Cu    0.01196   -0.00567   -0.00739
 12 Cu   -0.00058   -0.00131   -0.01228
 13 Cu    0.00984    0.00573    0.00775
 14 Cu   -0.00152   -0.00083   -0.01247
 15 Cu   -0.00146    0.00023   -0.01228
 16 Cu   -0.00963   -0.00134   -0.01715
 17 Cu   -0.00180   -0.00101   -0.01227
 18 Cu   -0.00126   -0.00070    0.02714
 19 Cu   -0.00601   -0.00761   -0.01716
 20 Cu   -0.00146    0.00309   -0.00830
 21 Cu   -0.00461   -0.00261   -0.00842
 22 Cu   -0.00448   -0.00254   -0.02397
 23 Cu    0.00193   -0.00275   -0.00830
 24 Cu    0.00138   -0.00324    0.00802
 25 Cu   -0.00160    0.00290    0.02326
 26 Cu   -0.00334    0.00750    0.01695
 27 Cu    0.00597    0.00769    0.01680
 28 Cu    0.00038    0.00133    0.01217
 29 Cu    0.00092   -0.00425    0.02041
 30 Cu   -0.00117   -0.01330    0.00770
 31 Cu    0.00315   -0.00300   -0.02048
 32 Cu   -0.00489    0.00653   -0.01732
 33 Cu    0.00188    0.00610   -0.01663
 34 Cu    0.00048   -0.00147   -0.00371
 35 Cu   -0.00179    0.00265   -0.02324
 36 Cu    0.00168   -0.00278    0.02326
 37 Cu   -0.00217    0.00286    0.00803
 38 Cu    0.00960    0.00139    0.01680
 39 Cu    0.00478   -0.00657    0.01695
 40 Cu   -0.00327    0.00300    0.02041
 41 Cu    0.00129   -0.00025    0.01217
 42 Cu   -0.00107    0.00431   -0.02048
 43 Cu   -0.01215    0.00571    0.00770
 44 Cu    0.00618   -0.00136   -0.01662
 45 Cu    0.00318   -0.00744   -0.01732
 46 Cu    0.00137   -0.00281   -0.02324
 47 Cu   -0.00107    0.00121   -0.00371
 48 Cu    0.00450    0.00263    0.02399
 49 Cu    0.00171    0.00103    0.01218
 50 Cu    0.00142    0.00087    0.01241
 51 Cu   -0.00512   -0.00291   -0.01997
 52 Cu   -0.00129   -0.00070   -0.01599
 53 Cu   -0.00354   -0.00200   -0.00315
 54 Cl    0.00200    0.00119   -0.02383
 55 Cl   -0.00212   -0.00119    0.02415

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.167    22.167   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     98.006    98.006   1.8% ||
Hamiltonian:                                54.712     0.098   0.0% |
 Atomic:                                     1.115     0.279   0.0% |
  XC Correction:                             0.836     0.836   0.0% |
 Calculate atomic Hamiltonians:              9.562     9.562   0.2% |
 Communicate:                                1.450     1.450   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.030     0.030   0.0% |
 XC 3D grid:                                42.455     5.188   0.1% |
  VdW-DF integral:                          37.267     1.421   0.0% |
   Convolution:                              2.240     2.240   0.0% |
   FFT:                                      0.968     0.968   0.0% |
   gather:                                  13.433    13.433   0.2% |
   hmm1:                                     0.543     0.543   0.0% |
   hmm2:                                     1.337     1.337   0.0% |
   iFFT:                                     1.073     1.073   0.0% |
   potential:                               11.082     0.127   0.0% |
    collect:                                 1.837     1.837   0.0% |
    p1:                                      5.302     5.302   0.1% |
    p2:                                      1.949     1.949   0.0% |
    sum:                                     1.867     1.867   0.0% |
   splines:                                  5.171     5.171   0.1% |
LCAO initialization:                       190.037     0.760   0.0% |
 LCAO eigensolver:                          10.295     0.001   0.0% |
  Blacs Orbital Layouts:                     0.456     0.001   0.0% |
   General diagonalize:                      0.448     0.448   0.0% |
   Redistribute coefs:                       0.004     0.004   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.006     0.006   0.0% |
  Distribute overlap matrix:                 9.578     0.001   0.0% |
   Scalapack redistribute:                   0.010     0.010   0.0% |
   blocked summation:                        9.568     9.568   0.2% |
  Potential matrix:                          0.155     0.155   0.0% |
  SparseAtomicCorrection:                    0.009     0.009   0.0% |
  Sum over cells:                            0.089     0.089   0.0% |
 LCAO to grid:                             176.930   176.930   3.3% ||
 Set positions (LCAO WFS):                   2.052     0.010   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.548     0.548   0.0% |
  Scalapack redistribute:                    0.031     0.031   0.0% |
  blocked summation:                         1.249     1.249   0.0% |
  mktci:                                     0.211     0.211   0.0% |
PWDescriptor:                                0.955     0.955   0.0% |
Redistribute:                                0.006     0.006   0.0% |
SCF-cycle:                                4961.221   224.496   4.2% |-|
 Davidson:                                3498.355   803.640  14.9% |-----|
  Apply H:                                 400.949   394.576   7.3% |--|
   HMM T:                                    6.373     6.373   0.1% |
  Subspace diag:                           621.412     0.025   0.0% |
   calc_h_matrix:                          478.438    86.737   1.6% ||
    Apply H:                               391.701   385.079   7.2% |--|
     HMM T:                                  6.621     6.621   0.1% |
   diagonalize:                             18.606    18.606   0.3% |
   rotate_psi:                             124.343   124.343   2.3% ||
  calc. matrices:                         1333.528   551.557  10.3% |---|
   Apply H:                                781.971   769.247  14.3% |-----|
    HMM T:                                  12.723    12.723   0.2% |
  diagonalize:                             112.437   112.437   2.1% ||
  rotate_psi:                              226.389   226.389   4.2% |-|
 Density:                                  421.003     0.006   0.0% |
  Atomic density matrices:                   1.226     1.226   0.0% |
  Mix:                                     193.575   193.575   3.6% ||
  Multipole moments:                         0.154     0.154   0.0% |
  Pseudo density:                          226.042   226.036   4.2% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              801.208     1.817   0.0% |
  Atomic:                                   17.075     3.768   0.1% |
   XC Correction:                           13.307    13.307   0.2% |
  Calculate atomic Hamiltonians:           155.525   155.525   2.9% ||
  Communicate:                              29.673    29.673   0.6% |
  Poisson:                                   0.536     0.536   0.0% |
  XC 3D grid:                              596.582    81.246   1.5% ||
   VdW-DF integral:                        515.336    21.704   0.4% |
    Convolution:                            34.363    34.363   0.6% |
    FFT:                                    17.172    17.172   0.3% |
    gather:                                195.214   195.214   3.6% ||
    hmm1:                                   10.560    10.560   0.2% |
    hmm2:                                   25.457    25.457   0.5% |
    iFFT:                                   18.118    18.118   0.3% |
    potential:                             192.746     2.506   0.0% |
     collect:                               29.604    29.604   0.6% |
     p1:                                    86.067    86.067   1.6% ||
     p2:                                    36.113    36.113   0.7% |
     sum:                                   38.456    38.456   0.7% |
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                            16.160     0.002   0.0% |
  calc_s_matrix:                             2.235     2.235   0.0% |
  inverse-cholesky:                          0.543     0.543   0.0% |
  projections:                              10.095    10.095   0.2% |
  rotate_psi_s:                              3.284     3.284   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      51.902    51.902   1.0% |
-------------------------------------------------------------------
Total:                                              5379.007 100.0%

Memory usage: 1.20 GiB
Date: Sat Oct  8 23:02:05 2022
