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

User:   thorkong@node028.cluster
Date:   Sun Oct  9 01:45:16 2022
Arch:   x86_64
Pid:    24877
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): 63070, 63184
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=2x2, blocksize=64
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 255.33 MiB
  Calculator: 815.66 MiB
    Density: 47.05 MiB
      Arrays: 18.85 MiB
      Localized functions: 20.94 MiB
      Mixer: 7.25 MiB
    Hamiltonian: 12.84 MiB
      Arrays: 12.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.51 MiB
    Wavefunctions: 755.78 MiB
      Arrays psit_nG: 355.76 MiB
      Eigensolver: 381.37 MiB
      Projections: 1.40 MiB
      Projectors: 2.41 MiB
      PW-descriptor: 14.84 MiB

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

Number of atoms: 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   CCu   CuCu   Cu       
                                    
       Cu    CCu   CCu   Cu         
          CCu   CCu    CCu          
                                    
         Cu   CCu   CCu    Cu       
       Cu    CCu   CCu   Cu         
                                    
          CCu    CCu   CCu          
         Cu   CCu   CCu    Cu       
                                    
       Cu   CuCu   CCu   Cu         
           Cu     Cu    Cu          
                                    
               Cl                   
                                    
                                    
                                    
                                    
                                    

Positions:
   0 Cu     1.853835    1.805230   10.010973    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570331    0.522676   11.840147    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192251    0.522824   11.839319    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879574    1.830141   13.696374    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573274    0.518725   15.544714    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191256    0.528231   15.556242    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.877833    1.832989   17.410423    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574096    0.531408   19.235562    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191648    0.526572   19.238431    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572976    3.145250   11.838635    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574743    3.142721   15.551177    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.575328    3.143116   19.241349    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.116868    1.834361   10.014730    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.811136    0.521108   11.839368    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118849    1.833639   13.696445    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810605    0.531649   15.548705    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.122968    1.830353   17.412637    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808474    0.519872   19.233528    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.526002    1.809455   10.008289    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.527274    4.476615   10.010154    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191993    3.143564   11.852977    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.809323    3.143100   11.841272    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502450    1.833385   13.690096    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502336    4.453606   13.698356    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189091    3.140093   15.553320    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810711    3.137953   15.558727    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499301    1.833128   17.410319    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499428    4.450125   17.398609    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.164203    3.117081   19.241435    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.835907    3.112091   19.243869    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.855542    4.481575   10.007703    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882942    7.073878   10.017711    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568458    5.763345   11.838887    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192115    5.760568   11.841222    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880741    4.455742   13.692989    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880847    7.062019   13.702835    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.572552    5.760091   15.555136    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188970    5.760328   15.561625    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882094    4.450609   17.410296    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.880294    7.072571   17.412192    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574562    5.759366   19.236540    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.165529    5.784160   19.243303    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.116110    4.450651   10.009948    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117328    7.062322   10.015662    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.813596    5.760732   11.841085    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116646    4.450963   13.700401    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118121    7.074932   13.706825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811874    5.763562   15.555323    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.118454    4.448444   17.412965    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.121095    7.071033   17.411402    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837570    5.788387   19.240553    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499764    7.067150   10.012853    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500167    7.065424   13.695348    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499172    7.070886   17.412267    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.508008    4.447041   21.286495    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.183525    3.146576    7.965132    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:50:56 -4193.879899
iter:   2 01:52:20 -4178.390882  -1.31  -1.19
iter:   3 01:53:27 -4167.953470  -1.42  -1.28
iter:   4 01:54:25 -4161.838426  -1.26  -1.40
iter:   5 01:55:25 -4162.810199  -1.76  -1.64
iter:   6 01:56:13 -4163.437840  -1.90  -1.76
iter:   7 01:57:02 -4161.437299  -2.53  -1.93
iter:   8 01:57:58 -4160.234928  -2.32  -2.13
iter:   9 01:58:55 -4160.170102  -3.86  -2.41
iter:  10 01:59:50 -4160.151630c -3.23  -2.51
iter:  11 02:00:45 -4160.129569c -4.11  -2.73
iter:  12 02:01:49 -4160.118407c -4.12  -2.92
iter:  13 02:02:43 -4160.116506c -4.90  -3.11
iter:  14 02:03:40 -4160.115461c -5.34  -3.16
iter:  15 02:04:48 -4160.116584c -4.55  -3.21
iter:  16 02:05:38 -4160.115538c -5.43  -3.56
iter:  17 02:06:39 -4160.114954c -5.11  -3.68
iter:  18 02:07:47 -4160.114978c -5.84  -3.83
iter:  19 02:08:43 -4160.114828c -5.92  -3.97
iter:  20 02:09:43 -4160.114816c -6.34  -4.16c
iter:  21 02:10:30 -4160.114772c -6.82  -4.20c
iter:  22 02:11:20 -4160.114771c -6.65  -4.33c
iter:  23 02:12:20 -4160.114780c -7.18  -4.51c
iter:  24 02:13:17 -4160.114780c -7.48c -4.58c

Converged after 24 iterations.

Dipole moment: (-12.658341, -27.415116, 0.000106) |e|*Ang

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

Kinetic:       +392.798103
Potential:     -438.012873
External:        +0.000000
XC:            -4113.703895
Entropy (-ST):   -0.595458
Local:           -0.898385
--------------------------
Free energy:   -4160.412509
Extrapolated:  -4160.114780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.97239    1.91067
  0   303     -0.88309    1.79501
  0   304     -0.69401    1.13861
  0   305     -0.65199    0.92953

  1   302     -1.12567    1.98001
  1   303     -1.02152    1.94438
  1   304     -0.90033    1.82463
  1   305     -0.63408    0.84122


Fermi level: -0.66611

No gap

Forces in eV/Ang:
  0 Cu    0.11555    0.12412   -0.20600
  1 Cu    0.06527    0.03779   -0.07367
  2 Cu    0.00602    0.04831   -0.06189
  3 Cu    0.01286    0.00769   -0.00233
  4 Cu    0.01367    0.05678    0.07036
  5 Cu    0.00451   -0.00720   -0.06073
  6 Cu    0.07775    0.03780    0.08713
  7 Cu   -0.00232    0.03296   -0.03980
  8 Cu    0.00290    0.00619   -0.09343
  9 Cu    0.04050   -0.00611   -0.05399
 10 Cu    0.00230   -0.00387   -0.02518
 11 Cu    0.00523    0.00681   -0.08980
 12 Cu   -0.01114    0.00478    0.08276
 13 Cu   -0.07324    0.05999   -0.07722
 14 Cu   -0.01618   -0.00423    0.01028
 15 Cu   -0.01785   -0.06292    0.05426
 16 Cu   -0.09361    0.04908    0.06622
 17 Cu   -0.00145   -0.03903   -0.04097
 18 Cu   -0.09903    0.09174   -0.19594
 19 Cu   -0.10726   -0.10333   -0.20857
 20 Cu   -0.00229   -0.00504   -0.02104
 21 Cu   -0.04036   -0.00470   -0.08562
 22 Cu    0.00209    0.01284    0.07722
 23 Cu   -0.00228   -0.00432    0.04736
 24 Cu    0.00216    0.00465   -0.04873
 25 Cu   -0.00433    0.03017   -0.06015
 26 Cu    0.01395    0.04130    0.08133
 27 Cu    0.00223    0.00527    0.02068
 28 Cu    0.10698    0.10337    0.20712
 29 Cu   -0.11417    0.11254    0.20780
 30 Cu    0.11448   -0.11255   -0.20922
 31 Cu    0.00131    0.03920    0.04063
 32 Cu    0.09350   -0.04870   -0.06669
 33 Cu   -0.01406   -0.04082   -0.08158
 34 Cu    0.00412   -0.02982    0.05882
 35 Cu    0.01762    0.06316   -0.05530
 36 Cu    0.01612    0.00429   -0.01112
 37 Cu   -0.00216   -0.01261   -0.07846
 38 Cu    0.04047    0.00495    0.08539
 39 Cu    0.07321   -0.05977    0.07683
 40 Cu    0.01116   -0.00438   -0.08319
 41 Cu    0.09871   -0.09122    0.19441
 42 Cu   -0.00524   -0.00661    0.08939
 43 Cu    0.00220   -0.03278    0.03956
 44 Cu   -0.07783   -0.03742   -0.08758
 45 Cu   -0.00231    0.00431    0.02421
 46 Cu   -0.01365   -0.05646   -0.07132
 47 Cu   -0.01306   -0.00749    0.00095
 48 Cu   -0.04076    0.00642    0.05367
 49 Cu   -0.06549   -0.03769    0.07327
 50 Cu   -0.11533   -0.12358    0.20465
 51 Cu   -0.00298   -0.00610    0.09300
 52 Cu   -0.00461    0.00746    0.05974
 53 Cu   -0.00610   -0.04831    0.06168
 54 Cl    0.01438   -0.00165   -0.83774
 55 Cl   -0.01443    0.00164    0.83780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.865390    1.817642    9.990373    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.576858    0.526455   11.832780    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192853    0.527655   11.833130    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880860    1.830910   13.696141    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574641    0.524403   15.551750    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191707    0.527511   15.550169    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.885608    1.836769   17.419136    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.573864    0.534704   19.231582    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191938    0.527191   19.229088    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.577026    3.144639   11.833236    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574973    3.142334   15.548659    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.575851    3.143797   19.232369    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115754    1.834839   10.023006    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.803812    0.527107   11.831646    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117231    1.833216   13.697473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808820    0.525357   15.554131    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113607    1.835261   17.419259    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808329    0.515969   19.229431    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.516099    1.818629    9.988695    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.516548    4.466282    9.989297    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191764    3.143060   11.850873    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.805287    3.142630   11.832710    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502659    1.834669   13.697818    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502108    4.453174   13.703092    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189307    3.140558   15.548447    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810278    3.140970   15.552712    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500696    1.837258   17.418452    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499651    4.450652   17.400677    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.174901    3.127418   19.262147    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.824490    3.123345   19.264649    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.866990    4.470320    9.986781    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883073    7.077798   10.021774    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.577808    5.758475   11.832218    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190709    5.756486   11.833064    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881153    4.452760   13.698871    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882609    7.068335   13.697305    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574164    5.760520   15.554024    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188754    5.759067   15.553779    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886141    4.451104   17.418835    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.887615    7.066594   17.419875    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575678    5.758928   19.228221    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.175400    5.775038   19.262744    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115586    4.449990   10.018887    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117548    7.059044   10.019618    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.805813    5.756990   11.832327    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116415    4.451394   13.702822    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116756    7.069286   13.699693    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810568    5.762813   15.555418    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.114378    4.449086   17.418332    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.114546    7.067264   17.418729    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.826037    5.776029   19.261018    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499466    7.066540   10.022153    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499706    7.066170   13.701322    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498562    7.066055   17.418435    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.509446    4.446876   21.202721    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.182082    3.146740    8.048912    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:14:54 -4161.711537  -2.18
iter:   2 02:15:57 -4160.450239  -2.70  -2.14
iter:   3 02:16:50 -4160.363046  -3.46  -2.66
iter:   4 02:17:48 -4160.317419c -3.26  -2.82
iter:   5 02:18:42 -4160.312847c -4.36  -3.11
iter:   6 02:19:34 -4160.304985c -4.10  -3.12
iter:   7 02:20:56 -4160.308243c -4.63  -3.35
iter:   8 02:21:46 -4160.302554c -4.86  -3.51
iter:   9 02:22:37 -4160.300955c -4.80  -3.65
iter:  10 02:23:35 -4160.300737c -5.40  -3.75
iter:  11 02:24:21 -4160.300724c -6.11  -3.97
iter:  12 02:25:12 -4160.300669c -6.00  -4.01c
iter:  13 02:26:07 -4160.300653c -5.89  -4.06c
iter:  14 02:26:53 -4160.300594c -6.53  -4.30c
iter:  15 02:27:44 -4160.300589c -6.72  -4.47c
iter:  16 02:28:42 -4160.300602c -7.06  -4.58c
iter:  17 02:29:29 -4160.300612c -7.22  -4.69c
iter:  18 02:30:19 -4160.300608c -8.04c -4.73c

Converged after 18 iterations.

Dipole moment: (-12.556512, -27.392729, -0.000539) |e|*Ang

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

Kinetic:       +392.649353
Potential:     -437.731318
External:        +0.000000
XC:            -4114.058952
Entropy (-ST):   -0.594863
Local:           -0.862260
--------------------------
Free energy:   -4160.598040
Extrapolated:  -4160.300608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.87654    1.91586
  0   303     -0.78692    1.80568
  0   304     -0.59392    1.14852
  0   305     -0.55132    0.93667

  1   302     -1.02739    1.98075
  1   303     -0.91777    1.94348
  1   304     -0.79282    1.81579
  1   305     -0.52196    0.79284


Fermi level: -0.56400

No gap

Forces in eV/Ang:
  0 Cu    0.01718    0.02240   -0.11174
  1 Cu    0.05346    0.04322   -0.04636
  2 Cu    0.00408    0.04168   -0.03476
  3 Cu   -0.00054   -0.00353   -0.01472
  4 Cu    0.00279    0.03672    0.07446
  5 Cu    0.00753   -0.00812    0.00253
  6 Cu    0.05851    0.04223    0.04750
  7 Cu   -0.00179    0.01252   -0.02059
  8 Cu    0.00123   -0.00137   -0.04090
  9 Cu    0.03862   -0.00192   -0.02652
 10 Cu    0.00039    0.00030    0.02877
 11 Cu   -0.00034    0.00682   -0.04822
 12 Cu   -0.00199    0.00688    0.03970
 13 Cu   -0.05888    0.04781   -0.04925
 14 Cu   -0.00974   -0.00400   -0.01689
 15 Cu   -0.01003   -0.04542    0.05623
 16 Cu   -0.06742    0.04609    0.04710
 17 Cu   -0.00022   -0.01357   -0.01669
 18 Cu   -0.00984    0.00014   -0.10962
 19 Cu   -0.01398   -0.01411   -0.11668
 20 Cu    0.00598    0.00010    0.02250
 21 Cu   -0.04575    0.00105   -0.03607
 22 Cu    0.00927   -0.00685    0.02357
 23 Cu    0.00156    0.00327   -0.01001
 24 Cu   -0.00160   -0.00296    0.01053
 25 Cu    0.00098    0.00555   -0.00767
 26 Cu    0.00699    0.04175    0.03882
 27 Cu   -0.00606    0.00013   -0.02218
 28 Cu    0.01382    0.01442    0.11779
 29 Cu   -0.01553    0.01217    0.11794
 30 Cu    0.01534   -0.01179   -0.11634
 31 Cu    0.00009    0.01369    0.01674
 32 Cu    0.06745   -0.04593   -0.04728
 33 Cu   -0.00710   -0.04158   -0.03860
 34 Cu   -0.00119   -0.00527    0.00826
 35 Cu    0.00985    0.04574   -0.05511
 36 Cu    0.00971    0.00426    0.01781
 37 Cu   -0.00933    0.00708   -0.02302
 38 Cu    0.04558   -0.00082    0.03624
 39 Cu    0.05865   -0.04740    0.04915
 40 Cu    0.00194   -0.00659   -0.03934
 41 Cu    0.00955    0.00037    0.11087
 42 Cu    0.00030   -0.00657    0.04829
 43 Cu    0.00168   -0.01220    0.02062
 44 Cu   -0.05872   -0.04216   -0.04745
 45 Cu   -0.00045    0.00005   -0.02808
 46 Cu   -0.00287   -0.03647   -0.07345
 47 Cu    0.00031    0.00372    0.01570
 48 Cu   -0.03858    0.00223    0.02640
 49 Cu   -0.05344   -0.04274    0.04615
 50 Cu   -0.01722   -0.02188    0.11278
 51 Cu   -0.00132    0.00161    0.04117
 52 Cu   -0.00763    0.00843   -0.00180
 53 Cu   -0.00420   -0.04133    0.03477
 54 Cl    0.01700   -0.00201   -0.61079
 55 Cl   -0.01703    0.00200    0.60804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.885190    1.838910    9.955076    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.588043    0.532930   11.820157    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193884    0.535934   11.822527    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883063    1.832227   13.695740    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576982    0.534131   15.563805    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192481    0.526277   15.539764    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.898929    1.843245   17.434066    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.573466    0.540353   19.224763    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192434    0.528253   19.213079    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.583964    3.143591   11.823984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575367    3.141670   15.544345    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.576746    3.144964   19.216984    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.113846    1.835659   10.037187    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791262    0.537386   11.818414    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114459    1.832492   13.699235    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805761    0.514577   15.563428    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.097568    1.843670   17.430606    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808081    0.509282   19.222411    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.499132    1.834347    9.955123    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498171    4.448577    9.953561    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191372    3.142197   11.847267    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798371    3.141826   11.818039    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.503016    1.836870   13.711050    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501718    4.452433   13.711206    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189678    3.141354   15.540099    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809536    3.146140   15.542406    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503087    1.844334   17.432386    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500032    4.451555   17.404220    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193230    3.145131   19.297635    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.804929    3.142628   19.300254    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.886606    4.451036    9.950932    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883299    7.084515   10.028737    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.593830    5.750132   11.820791    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188299    5.749491   11.819085    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881859    4.447649   13.708948    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885629    7.079157   13.687830    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576927    5.761255   15.552118    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188384    5.756905   15.540336    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.893076    4.451951   17.433466    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900160    7.056353   17.433039    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.577591    5.758179   19.213967    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.192313    5.759409   19.296054    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114688    4.448858   10.034203    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117925    7.053426   10.026397    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.792476    5.750578   11.817322    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116018    4.452132   13.706970    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114416    7.059611   13.687474    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808331    5.761529   15.555582    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.107393    4.450186   17.427527    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.103325    7.060806   17.431283    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.806275    5.754854   19.296083    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.498954    7.065494   10.038087    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498917    7.067448   13.711559    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497518    7.057778   17.429005    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.511909    4.446594   21.059180    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.179610    3.147020    8.192463    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:31:37 -4164.516594  -1.71
iter:   2 02:32:28 -4160.797541  -2.21  -1.91
iter:   3 02:33:14 -4160.596794  -3.05  -2.44
iter:   4 02:34:05 -4160.601199c -3.10  -2.56
iter:   5 02:34:58 -4160.412858c -3.20  -2.55
iter:   6 02:35:44 -4160.386109c -3.54  -2.93
iter:   7 02:36:35 -4160.399211c -3.91  -3.11
iter:   8 02:37:27 -4160.382852c -4.34  -3.27
iter:   9 02:38:14 -4160.380282c -4.39  -3.42
iter:  10 02:39:05 -4160.379700c -5.66  -3.54
iter:  11 02:39:57 -4160.379386c -5.99  -3.60
iter:  12 02:40:44 -4160.379104c -5.00  -3.63
iter:  13 02:41:35 -4160.378677c -5.65  -3.83
iter:  14 02:42:28 -4160.378647c -6.47  -3.98
iter:  15 02:43:14 -4160.378781c -5.71  -4.07c
iter:  16 02:44:08 -4160.378741c -6.68  -4.30c
iter:  17 02:45:04 -4160.378677c -6.10  -4.33c
iter:  18 02:45:59 -4160.378673c -7.21  -4.44c
iter:  19 02:47:24 -4160.378653c -7.09  -4.52c
iter:  20 02:48:43 -4160.378653c -7.67c -4.69c

Converged after 20 iterations.

Dipole moment: (-12.332683, -27.335583, -0.000394) |e|*Ang

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

Kinetic:       +396.490657
Potential:     -440.665491
External:        +0.000000
XC:            -4115.044901
Entropy (-ST):   -0.593957
Local:           -0.861940
--------------------------
Free energy:   -4160.675631
Extrapolated:  -4160.378653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.72005    1.92423
  0   303     -0.62941    1.82237
  0   304     -0.43322    1.18114
  0   305     -0.38666    0.95040

  1   302     -0.86560    1.98180
  1   303     -0.74329    1.93947
  1   304     -0.61059    1.78947
  1   305     -0.33296    0.69218


Fermi level: -0.39659

No gap

Forces in eV/Ang:
  0 Cu   -0.19380   -0.19603    0.10026
  1 Cu    0.03557    0.05348    0.00252
  2 Cu    0.00183    0.03187    0.01028
  3 Cu   -0.02346   -0.02331   -0.03818
  4 Cu   -0.01518    0.00283    0.07540
  5 Cu    0.01217   -0.01020    0.10324
  6 Cu    0.02931    0.05281   -0.02202
  7 Cu    0.00047   -0.02144    0.00302
  8 Cu   -0.00205   -0.01368    0.04673
  9 Cu    0.03748    0.00555    0.01974
 10 Cu   -0.00412    0.00638    0.11269
 11 Cu   -0.00941    0.00847    0.01806
 12 Cu    0.01340    0.01330   -0.02985
 13 Cu   -0.03942    0.02764   -0.00094
 14 Cu    0.00152   -0.00320   -0.05864
 15 Cu    0.00431   -0.01432    0.05377
 16 Cu   -0.02651    0.04270    0.01317
 17 Cu    0.00075    0.02857    0.01620
 18 Cu    0.18561   -0.19553    0.08533
 19 Cu    0.18961    0.18001    0.08956
 20 Cu    0.01984    0.00967    0.10609
 21 Cu   -0.05840    0.01183    0.04693
 22 Cu    0.02228   -0.04154   -0.07289
 23 Cu    0.00901    0.01728   -0.11425
 24 Cu   -0.00908   -0.01703    0.11413
 25 Cu    0.01227   -0.03586    0.08319
 26 Cu   -0.00408    0.04592   -0.03288
 27 Cu   -0.01991   -0.00940   -0.10695
 28 Cu   -0.18932   -0.17925   -0.08712
 29 Cu    0.19827   -0.20528   -0.09276
 30 Cu   -0.19910    0.20623    0.09473
 31 Cu   -0.00080   -0.02845   -0.01628
 32 Cu    0.02668   -0.04277   -0.01387
 33 Cu    0.00402   -0.04604    0.03246
 34 Cu   -0.01241    0.03609   -0.08350
 35 Cu   -0.00444    0.01461   -0.05275
 36 Cu   -0.00157    0.00355    0.05876
 37 Cu   -0.02238    0.04175    0.07249
 38 Cu    0.05808   -0.01160   -0.04741
 39 Cu    0.03927   -0.02710    0.00014
 40 Cu   -0.01354   -0.01311    0.03115
 41 Cu   -0.18553    0.19563   -0.08260
 42 Cu    0.00934   -0.00826   -0.01715
 43 Cu   -0.00060    0.02186   -0.00330
 44 Cu   -0.02951   -0.05295    0.02177
 45 Cu    0.00400   -0.00618   -0.11272
 46 Cu    0.01507   -0.00256   -0.07447
 47 Cu    0.02329    0.02355    0.03850
 48 Cu   -0.03727   -0.00528   -0.02066
 49 Cu   -0.03540   -0.05292   -0.00332
 50 Cu    0.19324    0.19602   -0.09755
 51 Cu    0.00191    0.01412   -0.04528
 52 Cu   -0.01232    0.01057   -0.10316
 53 Cu   -0.00198   -0.03132   -0.01123
 54 Cl    0.01631    0.00044    0.01767
 55 Cl   -0.01631   -0.00043   -0.02053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.868232    1.821668    9.965645    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.590093    0.536754   11.821264    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193956    0.537896   11.824111    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881025    1.830264   13.692708    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575598    0.533661   15.568987    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193401    0.525547   15.548788    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900324    1.847015   17.431231    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.573532    0.538229   19.225494    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192235    0.527080   19.217974    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.586473    3.144111   11.826231    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575009    3.142230   15.553690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.575927    3.145560   19.219534    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115057    1.836667   10.033778    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.789001    0.538865   11.819287    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114779    1.832287   13.694407    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806327    0.514201   15.567073    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.096592    1.846491   17.430849    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808159    0.512052   19.224213    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515230    1.817543    9.964371    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.514690    4.464278    9.963303    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.192991    3.143034   11.856032    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794184    3.142832   11.822854    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504777    1.833381   13.704257    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502469    4.453871   13.701463    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188923    3.139932   15.549848    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810572    3.142894   15.549814    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502588    1.847508   17.428751    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.498408    4.450736   17.395390    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.176736    3.129489   19.288106    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.822228    3.124787   19.290264    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.869236    4.468954    9.961096    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883218    7.081753   10.026932    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594821    5.747301   11.820497    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188794    5.746301   11.822690    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880813    4.450910   13.701531    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885057    7.079553   13.684280    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576603    5.761487   15.556965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186617    5.760407   15.547112    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897236    4.450960   17.428616    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.902409    7.054914   17.432107    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576368    5.757181   19.217487    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.176225    5.776214   19.287043    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115501    4.448276   10.031730    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117850    7.055582   10.025646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791066    5.746792   11.820143    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116368    4.451584   13.697636    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115792    7.060099   13.682379    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810359    5.763509   15.558657    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.104906    4.449683   17.425211    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.101291    7.057026   17.430117    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.823185    5.772088   19.285748    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499144    7.066702   10.033314    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497986    7.068204   13.702554    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497434    7.055860   17.427347    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.513040    4.446649   21.070887    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.178480    3.146965    8.180527    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:50:13 -4160.549893  -2.59
iter:   2 02:51:08 -4160.485232  -3.93  -2.71
iter:   3 02:52:08 -4160.450552c -3.46  -2.81
iter:   4 02:53:14 -4160.445099c -4.03  -3.00
iter:   5 02:54:33 -4160.433043c -4.73  -3.11
iter:   6 02:55:29 -4160.431848c -3.99  -3.34
iter:   7 02:56:27 -4160.431198c -5.48  -3.65
iter:   8 02:57:26 -4160.428417c -4.85  -3.73
iter:   9 02:58:25 -4160.428190c -5.52  -3.90
iter:  10 02:59:27 -4160.428410c -5.35  -4.01c
iter:  11 03:00:14 -4160.428434c -6.37  -4.17c
iter:  12 03:01:12 -4160.428170c -5.92  -4.17c
iter:  13 03:02:08 -4160.428118c -6.43  -4.33c
iter:  14 03:03:04 -4160.428110c -7.54c -4.46c

Converged after 14 iterations.

Dipole moment: (-12.410526, -27.329831, 0.000560) |e|*Ang

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

Kinetic:       +395.234633
Potential:     -439.673353
External:        +0.000000
XC:            -4114.815438
Entropy (-ST):   -0.593752
Local:           -0.877076
--------------------------
Free energy:   -4160.724986
Extrapolated:  -4160.428110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.74777    1.91976
  0   303     -0.65852    1.81481
  0   304     -0.46839    1.18826
  0   305     -0.41762    0.93677

  1   302     -0.89878    1.98170
  1   303     -0.77402    1.93771
  1   304     -0.64131    1.78379
  1   305     -0.36864    0.70120


Fermi level: -0.43028

No gap

Forces in eV/Ang:
  0 Cu   -0.07404   -0.07074    0.02391
  1 Cu   -0.00150    0.00899   -0.00605
  2 Cu   -0.00138    0.00650   -0.00302
  3 Cu   -0.00921   -0.00772    0.01707
  4 Cu   -0.00691    0.01106    0.03572
  5 Cu    0.00535   -0.00958    0.03256
  6 Cu   -0.00065    0.00339    0.00211
  7 Cu    0.00371    0.01667   -0.00599
  8 Cu   -0.00078   -0.00372    0.01549
  9 Cu    0.01143   -0.00021    0.00116
 10 Cu   -0.00532    0.00913    0.03567
 11 Cu   -0.00086    0.00750    0.00082
 12 Cu    0.00431    0.01100   -0.00758
 13 Cu    0.00249   -0.00130   -0.00548
 14 Cu    0.00203    0.00061   -0.01397
 15 Cu    0.00225   -0.01879    0.02650
 16 Cu   -0.00041    0.00114    0.00894
 17 Cu   -0.00342   -0.01125   -0.00080
 18 Cu    0.07260   -0.07709    0.01451
 19 Cu    0.07384    0.06845    0.01709
 20 Cu    0.00413   -0.00231    0.01232
 21 Cu   -0.01464   -0.00314    0.00710
 22 Cu    0.00721   -0.02366    0.00163
 23 Cu    0.00203    0.00608   -0.01011
 24 Cu   -0.00227   -0.00598    0.00847
 25 Cu    0.00694   -0.01559    0.00168
 26 Cu   -0.00124    0.00441   -0.00120
 27 Cu   -0.00426    0.00258   -0.01419
 28 Cu   -0.07381   -0.06793   -0.01517
 29 Cu    0.07526   -0.07969   -0.01605
 30 Cu   -0.07557    0.08014    0.01787
 31 Cu    0.00347    0.01150   -0.00079
 32 Cu    0.00024   -0.00079   -0.00964
 33 Cu    0.00111   -0.00409    0.00049
 34 Cu   -0.00699    0.01566   -0.00350
 35 Cu   -0.00238    0.01916   -0.02699
 36 Cu   -0.00206   -0.00037    0.01285
 37 Cu   -0.00741    0.02388   -0.00355
 38 Cu    0.01476    0.00341   -0.00771
 39 Cu   -0.00232    0.00135    0.00464
 40 Cu   -0.00441   -0.01060    0.00652
 41 Cu   -0.07262    0.07737   -0.01262
 42 Cu    0.00073   -0.00743   -0.00206
 43 Cu   -0.00396   -0.01648    0.00440
 44 Cu    0.00082   -0.00304   -0.00259
 45 Cu    0.00536   -0.00900   -0.03695
 46 Cu    0.00685   -0.01061   -0.03620
 47 Cu    0.00916    0.00805   -0.01850
 48 Cu   -0.01158    0.00043   -0.00195
 49 Cu    0.00122   -0.00894    0.00540
 50 Cu    0.07379    0.07102   -0.02196
 51 Cu    0.00068    0.00399   -0.01660
 52 Cu   -0.00552    0.01005   -0.03396
 53 Cu    0.00131   -0.00635    0.00222
 54 Cl    0.01792    0.00015   -0.14637
 55 Cl   -0.01798   -0.00011    0.14807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.854990    1.808992    9.967498    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592241    0.540280   11.818982    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193943    0.540688   11.822707    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879364    1.828706   13.693922    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574504    0.536433   15.577473    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194572    0.523795   15.554915    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902671    1.849754   17.432700    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574006    0.540592   19.223934    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192130    0.526312   19.219487    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.589937    3.144112   11.825831    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574210    3.143583   15.561247    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.575652    3.146969   19.218300    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115796    1.838650   10.033606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.786713    0.540709   11.816911    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114765    1.832194   13.691046    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806388    0.509918   15.573349    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.093850    1.848869   17.433816    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807681    0.510508   19.223713    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.528386    1.803340    9.964721    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.527958    4.476617    9.963865    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194071    3.142886   11.860284    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.789691    3.142639   11.823383    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506439    1.829228   13.704018    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502955    4.455104   13.697827    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188400    3.138727   15.553226    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811782    3.140366   15.551152    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502592    1.850265   17.429339    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497307    4.450933   17.390849    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.163475    3.117244   19.287847    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.835793    3.110382   19.289739    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.855611    4.483446    9.961898    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883699    7.083336   10.027204    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.597542    5.744976   11.817404    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188769    5.743596   11.821987    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879589    4.453461   13.699909    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884969    7.083901   13.677944    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576610    5.761625   15.560158    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184924    5.764601   15.547051    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.901739    4.451202   17.427985    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.904714    7.053097   17.434336    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575611    5.755266   19.217541    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.163062    5.790468   19.286999    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115756    4.446887   10.032811    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117336    7.053261   10.026975    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.788735    5.744105   11.818592    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117168    4.450264   13.689883    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116876    7.057404   13.673835    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812003    5.765123   15.557226    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.101421    4.449726   17.425470    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.099104    7.053525   17.432279    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.836382    5.784813   19.284212    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499230    7.067522   10.031680    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496786    7.070036   13.696216    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497432    7.053105   17.428609    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.516256    4.446648   21.033983    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.175254    3.146971    8.217583    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:04:33 -4160.665573  -2.72
iter:   2 03:05:41 -4160.463545  -3.48  -2.54
iter:   3 03:06:27 -4160.452680c -4.20  -3.01
iter:   4 03:07:23 -4160.453197c -4.00  -3.15
iter:   5 03:08:12 -4160.449032c -4.66  -3.27
iter:   6 03:09:04 -4160.445722c -4.84  -3.52
iter:   7 03:09:55 -4160.445851c -5.34  -3.65
iter:   8 03:11:02 -4160.445721c -6.33  -3.80
iter:   9 03:12:10 -4160.445623c -5.51  -3.93
iter:  10 03:13:03 -4160.445548c -6.49  -4.10c
iter:  11 03:13:50 -4160.445445c -6.36  -4.17c
iter:  12 03:14:42 -4160.445427c -7.13  -4.40c
iter:  13 03:15:47 -4160.445418c -6.91  -4.53c
iter:  14 03:16:38 -4160.445417c -7.61c -4.70c

Converged after 14 iterations.

Dipole moment: (-12.484042, -27.314920, 0.000281) |e|*Ang

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

Kinetic:       +396.554021
Potential:     -440.787607
External:        +0.000000
XC:            -4115.058458
Entropy (-ST):   -0.593208
Local:           -0.856770
--------------------------
Free energy:   -4160.742022
Extrapolated:  -4160.445417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.72823    1.91839
  0   303     -0.63994    1.81346
  0   304     -0.45576    1.21295
  0   305     -0.39782    0.92671

  1   302     -0.88233    1.98194
  1   303     -0.75023    1.93397
  1   304     -0.61392    1.76455
  1   305     -0.34494    0.67447


Fermi level: -0.41251

No gap

Forces in eV/Ang:
  0 Cu   -0.00866   -0.00503    0.01967
  1 Cu   -0.01844   -0.01377    0.01118
  2 Cu   -0.00250   -0.00343    0.00043
  3 Cu    0.00034    0.00388    0.03480
  4 Cu    0.00064    0.00742   -0.00472
  5 Cu   -0.00055   -0.00830   -0.00898
  6 Cu   -0.01517   -0.01995   -0.00981
  7 Cu    0.00630    0.03191   -0.00013
  8 Cu    0.00024    0.00106    0.00886
  9 Cu    0.00017   -0.00238    0.00428
 10 Cu   -0.00359    0.00955   -0.01161
 11 Cu    0.00378    0.01349    0.00406
 12 Cu   -0.00101    0.01409   -0.00552
 13 Cu    0.02175   -0.01723    0.00901
 14 Cu    0.00457    0.00351    0.01618
 15 Cu    0.00026   -0.00991   -0.00407
 16 Cu    0.01416   -0.02046   -0.01100
 17 Cu   -0.00702   -0.03116    0.00047
 18 Cu    0.01030   -0.01398    0.01559
 19 Cu    0.00991    0.00711    0.01882
 20 Cu   -0.00447   -0.00646   -0.02902
 21 Cu    0.00603   -0.00930    0.00097
 22 Cu   -0.00455   -0.01024    0.02585
 23 Cu   -0.00241   -0.00264    0.02828
 24 Cu    0.00235    0.00290   -0.02823
 25 Cu    0.00048   -0.00205   -0.02533
 26 Cu   -0.00104   -0.01061    0.00383
 27 Cu    0.00435    0.00673    0.02927
 28 Cu   -0.01019   -0.00712   -0.01795
 29 Cu    0.00882   -0.01527   -0.01642
 30 Cu   -0.00839    0.01508    0.01719
 31 Cu    0.00683    0.03135   -0.00083
 32 Cu   -0.01455    0.02139    0.01097
 33 Cu    0.00080    0.01152   -0.00362
 34 Cu   -0.00066    0.00229    0.02538
 35 Cu   -0.00047    0.01029    0.00465
 36 Cu   -0.00463   -0.00345   -0.01590
 37 Cu    0.00452    0.01033   -0.02586
 38 Cu   -0.00551    0.00951   -0.00080
 39 Cu   -0.02151    0.01667   -0.00902
 40 Cu    0.00087   -0.01406    0.00533
 41 Cu   -0.01031    0.01420   -0.01484
 42 Cu   -0.00394   -0.01305   -0.00414
 43 Cu   -0.00627   -0.03190   -0.00004
 44 Cu    0.01565    0.02061    0.00980
 45 Cu    0.00355   -0.00914    0.01210
 46 Cu   -0.00064   -0.00719    0.00540
 47 Cu   -0.00049   -0.00367   -0.03477
 48 Cu   -0.00075    0.00259   -0.00414
 49 Cu    0.01790    0.01362   -0.01109
 50 Cu    0.00884    0.00541   -0.01891
 51 Cu   -0.00030   -0.00092   -0.00924
 52 Cu    0.00047    0.00865    0.00921
 53 Cu    0.00263    0.00291   -0.00024
 54 Cl    0.01370   -0.00026   -0.07204
 55 Cl   -0.01375    0.00037    0.07246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.850606    1.805148    9.970345    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.590935    0.539798   11.819776    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193679    0.541214   11.822404    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878996    1.828771   13.697972    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574344    0.538016   15.579140    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194810    0.522386   15.555435    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901787    1.848393   17.431818    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574848    0.544795   19.223568    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192138    0.526222   19.220865    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.591024    3.143849   11.826284    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573628    3.145000   15.561900    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.576009    3.148970   19.218425    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115860    1.840841   10.032955    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.788332    0.539397   11.817361    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115274    1.832564   13.692036    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806388    0.507674   15.574496    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.094512    1.847339   17.433276    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806743    0.506550   19.223700    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.532953    1.798031    9.966750    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.532495    4.480596    9.966313    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193862    3.142147   11.858301    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.789013    3.141564   11.823696    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506340    1.827018   13.706760    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502805    4.455102   13.699826    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188536    3.138770   15.551196    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812109    3.139535   15.548816    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502484    1.850017   17.429909    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497498    4.451717   17.392817    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.158906    3.113283   19.285566    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.840297    3.104876   19.287555    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.851146    4.488950    9.964228    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.884611    7.087325   10.027143    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.596829    5.746631   11.817915    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188843    5.743965   11.821423    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879235    4.454331   13.702207    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884936    7.086205   13.676870    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576092    5.761272   15.559181    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185014    5.766831   15.544262    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.902480    4.452313   17.427675    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.903125    7.054350   17.433857    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575526    5.753092   19.218167    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.158493    5.795815   19.285125    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115376    4.444948   10.032667    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.116490    7.049070   10.027288    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.789678    5.745554   11.819459    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117744    4.448907   13.689264    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117034    7.055863   13.672252    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812347    5.765095   15.553152    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.100261    4.450026   17.425005    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.100339    7.053998   17.431470    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.840778    5.788714   19.281523    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499210    7.067642   10.030256    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496532    7.071504   13.695696    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497707    7.052524   17.428907    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.518627    4.446612   21.016527    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.172877    3.147023    8.235077    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:17:58 -4160.462431  -3.50
iter:   2 03:19:00 -4160.454313  -4.85  -3.19
iter:   3 03:19:47 -4160.450407c -4.55  -3.36
iter:   4 03:20:40 -4160.451058c -4.92  -3.60
iter:   5 03:21:31 -4160.449963c -5.59  -3.63
iter:   6 03:22:26 -4160.449450c -5.41  -3.86
iter:   7 03:23:26 -4160.449474c -6.49  -4.06c
iter:   8 03:24:13 -4160.449515c -6.06  -4.14c
iter:   9 03:25:02 -4160.449480c -6.96  -4.39c
iter:  10 03:25:56 -4160.449444c -6.68  -4.50c
iter:  11 03:26:43 -4160.449435c -7.60c -4.70c

Converged after 11 iterations.

Dipole moment: (-12.547901, -27.314181, 0.001406) |e|*Ang

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

Kinetic:       +396.953668
Potential:     -441.089430
External:        +0.000000
XC:            -4115.164263
Entropy (-ST):   -0.592923
Local:           -0.852949
--------------------------
Free energy:   -4160.745897
Extrapolated:  -4160.449435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.72200    1.91866
  0   303     -0.63415    1.81480
  0   304     -0.45162    1.22458
  0   305     -0.39167    0.92886

  1   302     -0.87647    1.98207
  1   303     -0.74166    1.93269
  1   304     -0.60377    1.75705
  1   305     -0.33564    0.66237


Fermi level: -0.40592

No gap

Forces in eV/Ang:
  0 Cu    0.00747    0.00902    0.01151
  1 Cu   -0.00670   -0.00648    0.01497
  2 Cu   -0.00011   -0.00339    0.00642
  3 Cu    0.00227    0.00485    0.00752
  4 Cu   -0.00032   -0.00078   -0.01447
  5 Cu   -0.00007   -0.00634   -0.01093
  6 Cu   -0.00571   -0.00860   -0.01442
  7 Cu    0.00152    0.02205    0.00652
  8 Cu    0.00013    0.00039    0.00449
  9 Cu   -0.00207    0.00122    0.01156
 10 Cu   -0.00247    0.00560   -0.01070
 11 Cu    0.00167    0.00928    0.00087
 12 Cu   -0.00184    0.00939   -0.00617
 13 Cu    0.00798   -0.00836    0.01174
 14 Cu    0.00152   -0.00032    0.01266
 15 Cu    0.00034   -0.00131   -0.01490
 16 Cu    0.00415   -0.00910   -0.01347
 17 Cu   -0.00239   -0.02379    0.00716
 18 Cu   -0.00591   -0.00279    0.01084
 19 Cu   -0.00716   -0.00874    0.01453
 20 Cu   -0.00282   -0.00221   -0.00960
 21 Cu    0.00575   -0.00642    0.00957
 22 Cu   -0.00324   -0.00633    0.00363
 23 Cu   -0.00392   -0.00478    0.00147
 24 Cu    0.00378    0.00496   -0.00440
 25 Cu   -0.00196   -0.00136   -0.00524
 26 Cu    0.00068   -0.00635   -0.00541
 27 Cu    0.00279    0.00239    0.00792
 28 Cu    0.00731    0.00903   -0.01460
 29 Cu   -0.00666   -0.00333   -0.01301
 30 Cu    0.00664    0.00348    0.01294
 31 Cu    0.00242    0.02394   -0.00933
 32 Cu   -0.00469    0.00975    0.01278
 33 Cu   -0.00074    0.00728    0.00446
 34 Cu    0.00178    0.00163    0.00203
 35 Cu   -0.00049    0.00151    0.01291
 36 Cu   -0.00162    0.00035   -0.01512
 37 Cu    0.00324    0.00637   -0.00676
 38 Cu   -0.00515    0.00660   -0.01035
 39 Cu   -0.00754    0.00815   -0.01254
 40 Cu    0.00185   -0.00910    0.00381
 41 Cu    0.00615    0.00263   -0.01118
 42 Cu   -0.00167   -0.00918   -0.00314
 43 Cu   -0.00168   -0.02211   -0.00859
 44 Cu    0.00610    0.00930    0.01381
 45 Cu    0.00260   -0.00541    0.00841
 46 Cu    0.00039    0.00124    0.01236
 47 Cu   -0.00241   -0.00468   -0.01090
 48 Cu    0.00132   -0.00098   -0.01236
 49 Cu    0.00612    0.00617   -0.01574
 50 Cu   -0.00762   -0.00919   -0.01175
 51 Cu   -0.00022   -0.00024   -0.00703
 52 Cu   -0.00008    0.00671    0.00843
 53 Cu    0.00005    0.00293   -0.00729
 54 Cl    0.00985   -0.00050   -0.03319
 55 Cl   -0.00978    0.00062    0.03848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.849141    1.804104    9.973214    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.589906    0.539144   11.822139    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193607    0.541195   11.823220    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879074    1.829371   13.700132    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574142    0.538565   15.578219    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194989    0.520854   15.554579    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901027    1.847123   17.429401    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575341    0.549479   19.224371    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192150    0.526162   19.222114    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.591416    3.143986   11.828224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573023    3.146363   15.561288    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.576316    3.151102   19.218489    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115674    1.843091   10.031774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.789611    0.538041   11.819093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115635    1.832588   13.693859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806439    0.506474   15.573125    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.094937    1.845892   17.431319    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806086    0.501726   19.224816    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.534695    1.794604    9.969156    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.534044    4.481657    9.969426    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193510    3.141629   11.856950    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.789158    3.140301   11.825416    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505998    1.825024   13.707829    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502212    4.454489   13.699932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189100    3.139426   15.550606    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812004    3.138836   15.547737    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502562    1.849378   17.429205    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497839    4.452278   17.393881    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.157372    3.112282   19.282510    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.841962    3.101284   19.284737    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.849480    4.492574    9.967097    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.885264    7.092185   10.025652    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.596305    5.748216   11.819744    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188744    5.744786   11.821972    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879303    4.455084   13.702752    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884851    7.087458   13.677948    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575711    5.761261   15.556966    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185351    5.768840   15.542671    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.902446    4.453618   17.425824    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901924    7.055660   17.431979    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575706    5.750897   19.218970    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.156787    5.799230   19.282734    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115061    4.442850   10.032239    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115969    7.044385   10.026132    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790516    5.746962   11.821770    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118367    4.447594   13.689514    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117247    7.055404   13.672864    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812239    5.764537   15.550441    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.099730    4.449940   17.422923    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.101256    7.054605   17.428973    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.842219    5.789749   19.278687    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499179    7.067738   10.028596    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496322    7.073117   13.696147    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497771    7.052458   17.427942    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.521088    4.446522   21.003507    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.170422    3.147134    8.248931    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:28:48 -4160.472109  -3.64
iter:   2 03:30:05 -4160.457558  -4.42  -3.07
iter:   3 03:31:08 -4160.454401c -5.00  -3.30
iter:   4 03:31:59 -4160.452205c -5.36  -3.44
iter:   5 03:33:00 -4160.451566c -4.90  -3.66
iter:   6 03:33:50 -4160.451268c -5.73  -4.00
iter:   7 03:34:46 -4160.451270c -6.56  -4.18c
iter:   8 03:35:43 -4160.451296c -6.95  -4.25c
iter:   9 03:36:38 -4160.451311c -6.62  -4.40c
iter:  10 03:37:35 -4160.451296c -7.48c -4.59c

Converged after 10 iterations.

Dipole moment: (-12.602729, -27.311711, -0.000390) |e|*Ang

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

Kinetic:       +396.863144
Potential:     -440.961896
External:        +0.000000
XC:            -4115.210958
Entropy (-ST):   -0.592680
Local:           -0.845247
--------------------------
Free energy:   -4160.747636
Extrapolated:  -4160.451296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.71695    1.91880
  0   303     -0.62914    1.81517
  0   304     -0.44828    1.23356
  0   305     -0.38673    0.93031

  1   302     -0.87102    1.98203
  1   303     -0.73457    1.93147
  1   304     -0.59615    1.75189
  1   305     -0.32869    0.65478


Fermi level: -0.40069

No gap

Forces in eV/Ang:
  0 Cu    0.00428    0.00814    0.00993
  1 Cu    0.00065    0.00175    0.00298
  2 Cu    0.00063   -0.00878    0.00318
  3 Cu    0.00471    0.00738    0.00060
  4 Cu    0.00314    0.00060   -0.00831
  5 Cu   -0.00168    0.00285   -0.00546
  6 Cu   -0.00045    0.00086   -0.00649
  7 Cu   -0.00116    0.01082    0.00448
  8 Cu   -0.00038    0.00053   -0.00215
  9 Cu   -0.00642    0.00109    0.00651
 10 Cu    0.00373    0.00021   -0.00630
 11 Cu    0.00161    0.00361   -0.00387
 12 Cu    0.00033    0.00382    0.00200
 13 Cu   -0.00035   -0.00310    0.00158
 14 Cu   -0.00058    0.00146    0.00759
 15 Cu   -0.00189    0.00608   -0.00726
 16 Cu    0.00031   -0.00274   -0.00345
 17 Cu    0.00054   -0.01195    0.00497
 18 Cu   -0.00542   -0.00264    0.01087
 19 Cu   -0.00488   -0.00867    0.01377
 20 Cu   -0.00009    0.00035    0.00931
 21 Cu    0.00636   -0.00183    0.00747
 22 Cu   -0.00375    0.00543    0.00009
 23 Cu   -0.00173   -0.00343   -0.00085
 24 Cu    0.00171    0.00363    0.00230
 25 Cu   -0.00612    0.00156    0.00124
 26 Cu    0.00020   -0.00935   -0.00458
 27 Cu    0.00010   -0.00024   -0.00765
 28 Cu    0.00530    0.00905   -0.01265
 29 Cu   -0.00514   -0.00352   -0.01048
 30 Cu    0.00477    0.00397    0.01174
 31 Cu   -0.00074    0.01180   -0.00462
 32 Cu   -0.00009    0.00282    0.00257
 33 Cu   -0.00028    0.00966    0.00446
 34 Cu    0.00602   -0.00150    0.00094
 35 Cu    0.00178   -0.00577    0.00935
 36 Cu    0.00072   -0.00140   -0.00520
 37 Cu    0.00363   -0.00528    0.00216
 38 Cu   -0.00646    0.00191   -0.00789
 39 Cu   -0.00005    0.00338   -0.00235
 40 Cu   -0.00035   -0.00391   -0.00142
 41 Cu    0.00581    0.00228   -0.00984
 42 Cu   -0.00162   -0.00332    0.00474
 43 Cu    0.00122   -0.01066   -0.00405
 44 Cu    0.00014   -0.00093    0.00553
 45 Cu   -0.00379    0.00006    0.00829
 46 Cu   -0.00314   -0.00051    0.01040
 47 Cu   -0.00487   -0.00719    0.00167
 48 Cu    0.00641   -0.00091   -0.00709
 49 Cu   -0.00048   -0.00124   -0.00407
 50 Cu   -0.00466   -0.00841   -0.00916
 51 Cu    0.00032   -0.00041    0.00273
 52 Cu    0.00163   -0.00251    0.00767
 53 Cu   -0.00066    0.00887   -0.00353
 54 Cl    0.00748   -0.00122   -0.00252
 55 Cl   -0.00746    0.00131   -0.00262

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.486    36.485   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    146.851   146.851   2.2% ||
Hamiltonian:                                76.006     0.180   0.0% |
 Atomic:                                     1.604     0.424   0.0% |
  XC Correction:                             1.179     1.179   0.0% |
 Calculate atomic Hamiltonians:             13.151    13.151   0.2% |
 Communicate:                                3.226     3.226   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                57.789     9.067   0.1% |
  VdW-DF integral:                          48.722     1.677   0.0% |
   Convolution:                              2.726     2.726   0.0% |
   FFT:                                      1.491     1.491   0.0% |
   gather:                                  13.692    13.692   0.2% |
   hmm1:                                     0.872     0.872   0.0% |
   hmm2:                                     2.147     2.147   0.0% |
   iFFT:                                     1.546     1.546   0.0% |
   potential:                               18.548     0.207   0.0% |
    collect:                                 2.341     2.341   0.0% |
    p1:                                      9.379     9.379   0.1% |
    p2:                                      3.366     3.366   0.0% |
    sum:                                     3.254     3.254   0.0% |
   splines:                                  6.023     6.023   0.1% |
LCAO initialization:                       241.949     0.525   0.0% |
 LCAO eigensolver:                          13.687     0.002   0.0% |
  Blacs Orbital Layouts:                     0.827     0.002   0.0% |
   General diagonalize:                      0.811     0.811   0.0% |
   Redistribute coefs:                       0.008     0.008   0.0% |
   Send coefs to domains:                    0.006     0.006   0.0% |
  Calculate projections:                     0.011     0.011   0.0% |
  Distribute overlap matrix:                12.675     0.001   0.0% |
   Scalapack redistribute:                   0.020     0.020   0.0% |
   blocked summation:                       12.653    12.653   0.2% |
  Potential matrix:                          0.091     0.091   0.0% |
  SparseAtomicCorrection:                    0.012     0.012   0.0% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                             225.568   225.568   3.3% ||
 Set positions (LCAO WFS):                   2.169     0.017   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:                                    0.365     0.365   0.0% |
  Scalapack redistribute:                    0.016     0.016   0.0% |
  blocked summation:                         1.625     1.625   0.0% |
  mktci:                                     0.142     0.142   0.0% |
PWDescriptor:                                0.651     0.651   0.0% |
Redistribute:                                0.009     0.009   0.0% |
SCF-cycle:                                6170.579   164.988   2.4% ||
 Davidson:                                4513.145  1124.723  16.6% |------|
  Apply H:                                 473.750   466.021   6.9% |--|
   HMM T:                                    7.729     7.729   0.1% |
  Subspace diag:                           788.363     0.028   0.0% |
   calc_h_matrix:                          595.194   119.178   1.8% ||
    Apply H:                               476.016   468.153   6.9% |--|
     HMM T:                                  7.863     7.863   0.1% |
   diagonalize:                             23.395    23.395   0.3% |
   rotate_psi:                             169.746   169.746   2.5% ||
  calc. matrices:                         1682.575   765.706  11.3% |----|
   Apply H:                                916.869   901.919  13.3% |----|
    HMM T:                                  14.950    14.950   0.2% |
  diagonalize:                             127.052   127.052   1.9% ||
  rotate_psi:                              316.682   316.682   4.7% |-|
 Density:                                  493.058     0.006   0.0% |
  Atomic density matrices:                   1.775     1.775   0.0% |
  Mix:                                     230.144   230.144   3.4% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          261.001   260.996   3.9% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              968.471     2.228   0.0% |
  Atomic:                                   20.925     4.211   0.1% |
   XC Correction:                           16.714    16.714   0.2% |
  Calculate atomic Hamiltonians:           196.682   196.682   2.9% ||
  Communicate:                              37.031    37.031   0.5% |
  Poisson:                                   0.662     0.662   0.0% |
  XC 3D grid:                              710.943   100.805   1.5% ||
   VdW-DF integral:                        610.138    23.097   0.3% |
    Convolution:                            36.269    36.269   0.5% |
    FFT:                                    19.748    19.748   0.3% |
    gather:                                238.032   238.032   3.5% ||
    hmm1:                                   11.471    11.471   0.2% |
    hmm2:                                   28.259    28.259   0.4% |
    iFFT:                                   21.196    21.196   0.3% |
    potential:                             232.064     2.761   0.0% |
     collect:                               34.771    34.771   0.5% |
     p1:                                   106.779   106.779   1.6% ||
     p2:                                    40.915    40.915   0.6% |
     sum:                                   46.838    46.838   0.7% |
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                            30.917     0.003   0.0% |
  calc_s_matrix:                             4.168     4.168   0.1% |
  inverse-cholesky:                          0.802     0.802   0.0% |
  projections:                              19.647    19.647   0.3% |
  rotate_psi_s:                              6.297     6.297   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      87.943    87.943   1.3% ||
-------------------------------------------------------------------
Total:                                              6760.475 100.0%

Memory usage: 1.31 GiB
Date: Sun Oct  9 03:37:56 2022
