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

User:   thorkong@node030.cluster
Date:   Sun Oct  9 02:29:12 2022
Arch:   x86_64
Pid:    6403
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: -2481378.197003

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: 252.47 MiB
  Calculator: 834.12 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: 774.23 MiB
      Arrays psit_nG: 364.43 MiB
      Eigensolver: 391.07 MiB
      Projections: 1.48 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: 58
Number of atomic orbitals: 862
Number of bands in calculation: 378
Number of valence electrons: 622
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                     
                                     
                                     
                                     
                                     
                                     
                   Cl                
           CCl   Cu     Cu           
                                     
         Cu    Cu    CCu    Cu       
                                     
       Cu    CCu    Cu    Cu         
           Cu    CCu    Cu           
               Cu                    
         Cu    Cu    CCu    Cu       
       Cu    CCu    Cu    Cu         
                    Cu               
           Cu    CCu    Cu           
         Cu    Cu    CCu    Cu       
                                     
       Cu    CCu    Cu    Cu         
                                     
           Cu     Cu   CCu           
                Cl                   
                                     
                                     
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.876373    1.846538    9.981372    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582979    0.540760   11.838981    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190589    0.529287   11.840013    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884864    1.829627   13.710904    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577143    0.519763   15.557930    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193204    0.522909   15.561044    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.881051    1.833896   17.404681    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.570735    0.536509   19.267268    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.213996    0.492110   19.245990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574743    3.138825   11.849434    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569725    3.139357   15.556220    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.545767    3.176256   19.245527    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.123287    1.826508   10.021064    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799602    0.515470   11.836217    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114186    1.828251   13.707563    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803409    0.523044   15.547608    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113496    1.832922   17.405763    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.813894    0.516933   19.225104    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.522571    1.801727   10.001818    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.490825    4.441424   10.051694    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.184321    3.136104   11.854972    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.815078    3.136052   11.854315    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500531    1.836999   13.696123    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497177    4.451094   13.686310    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194120    3.142968   15.564502    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811373    3.149302   15.553696    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506265    1.829415   17.398763    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507093    4.457970   17.395805    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.200555    3.152478   19.199158    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.831009    3.115973   19.251273    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.860491    4.477860    9.999706    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.877418    7.077033   10.025166    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.577979    5.761129   11.845039    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.184983    5.764703   11.852036    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879919    4.444733   13.697045    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887858    7.071028   13.703280    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577088    5.765696   15.543261    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190790    5.757024   15.554676    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.876322    4.457815   17.396533    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.891851    7.078482   17.414489    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.568095    5.767479   19.229128    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.168832    5.792108   19.249181    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.145701    4.417655   10.005516    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120481    7.057333    9.984072    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.810223    5.760029   11.846215    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121588    4.454695   13.694503    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114219    7.074235   13.692851    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806436    5.764393   15.539837    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116498    4.455085   17.401419    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108214    7.053218   17.411701    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.815075    5.747460   19.269958    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.477438    7.101740   10.004916    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498053    7.071078   13.689749    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500709    7.064699   17.411041    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.436901    4.394090   21.378462    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.254655    3.199624    7.872466    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.956795    1.927608   21.359335    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.734664    5.665965    7.891690    ( 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 02:34:09 -4294.296510
iter:   2 02:34:59 -4259.512053  -0.78  -1.07
iter:   3 02:35:46 -4245.104033  -1.45  -1.27
iter:   4 02:36:33 -4237.028966  -1.59  -1.35
iter:   5 02:37:25 -4235.281142  -1.50  -1.49
iter:   6 02:38:22 -4236.095072  -1.89  -1.70
iter:   7 02:39:12 -4234.767289  -1.82  -1.89
iter:   8 02:40:13 -4234.242491  -2.99  -2.18
iter:   9 02:41:04 -4233.987831  -2.42  -2.28
iter:  10 02:41:51 -4233.910274  -3.86  -2.63
iter:  11 02:42:39 -4233.877374c -3.74  -2.74
iter:  12 02:43:32 -4233.869913c -4.25  -2.86
iter:  13 02:44:19 -4233.871605c -4.20  -2.91
iter:  14 02:45:06 -4233.861953c -4.29  -3.02
iter:  15 02:46:12 -4233.858886c -4.64  -3.28
iter:  16 02:47:01 -4233.856424c -5.11  -3.37
iter:  17 02:47:50 -4233.854854c -4.78  -3.47
iter:  18 02:48:39 -4233.854791c -5.95  -3.73
iter:  19 02:49:27 -4233.854745c -5.92  -3.76
iter:  20 02:50:16 -4233.854678c -6.09  -3.84
iter:  21 02:51:12 -4233.854497c -6.07  -3.92
iter:  22 02:52:00 -4233.854485c -6.81  -4.22c
iter:  23 02:52:47 -4233.854487c -6.84  -4.28c
iter:  24 02:53:34 -4233.854525c -6.74  -4.37c
iter:  25 02:54:26 -4233.854533c -7.47c -4.48c

Converged after 25 iterations.

Dipole moment: (-13.359487, -27.384022, 0.000636) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +404.699122
Potential:     -449.729039
External:        +0.000000
XC:            -4187.649553
Entropy (-ST):   -0.601194
Local:           -0.874468
--------------------------
Free energy:   -4234.155130
Extrapolated:  -4233.854533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -1.27400    1.92220
  0   310     -1.11404    1.66612
  0   311     -1.02846    1.35910
  0   312     -0.92254    0.84744

  1   309     -1.30627    1.94305
  1   310     -1.22949    1.88118
  1   311     -1.16465    1.78444
  1   312     -1.09466    1.60869


Fermi level: -0.95329

No gap

Forces in eV/Ang:
  0 Cu    0.07357    0.08615   -0.22002
  1 Cu    0.08816   -0.04827   -0.13661
  2 Cu   -0.00440   -0.01216   -0.15068
  3 Cu   -0.00583    0.02976   -0.01203
  4 Cu   -0.00685    0.02840    0.01105
  5 Cu   -0.00403    0.00103   -0.11152
  6 Cu    0.04776    0.01682    0.00838
  7 Cu    0.06092    0.08807    0.19457
  8 Cu   -0.08650    0.15915    0.23524
  9 Cu    0.00075    0.06299   -0.15607
 10 Cu    0.01546    0.01684   -0.06182
 11 Cu    0.19301   -0.10954    0.24494
 12 Cu    0.00126   -0.03178    0.07080
 13 Cu   -0.08246    0.03674   -0.11862
 14 Cu    0.01248   -0.01670   -0.02589
 15 Cu    0.01431   -0.02297    0.05016
 16 Cu    0.01317    0.06662    0.13629
 17 Cu    0.00326   -0.02493   -0.06105
 18 Cu   -0.09964    0.14047   -0.24547
 19 Cu    0.03868    0.02675   -0.71343
 20 Cu    0.05076    0.03640   -0.04338
 21 Cu   -0.03538    0.01044   -0.11958
 22 Cu   -0.00495   -0.01794    0.10272
 23 Cu    0.00571    0.00455    0.08333
 24 Cu   -0.00588   -0.00463   -0.08451
 25 Cu   -0.01231   -0.01930   -0.10757
 26 Cu   -0.03985    0.01351    0.12431
 27 Cu   -0.05087   -0.03625    0.04265
 28 Cu   -0.03856   -0.02659    0.71428
 29 Cu   -0.15582    0.09549    0.22282
 30 Cu    0.15556   -0.09504   -0.22517
 31 Cu   -0.00325    0.02500    0.06006
 32 Cu   -0.01350   -0.06655   -0.13667
 33 Cu    0.04000   -0.01350   -0.12537
 34 Cu    0.01246    0.01950    0.10615
 35 Cu   -0.01424    0.02290   -0.05161
 36 Cu   -0.01243    0.01713    0.02443
 37 Cu    0.00477    0.01816   -0.10420
 38 Cu    0.03521   -0.01011    0.11840
 39 Cu    0.08266   -0.03622    0.11832
 40 Cu   -0.00136    0.03204   -0.07155
 41 Cu    0.09955   -0.14033    0.24268
 42 Cu   -0.19304    0.10959   -0.24794
 43 Cu   -0.06070   -0.08765   -0.19552
 44 Cu   -0.04783   -0.01669   -0.00915
 45 Cu   -0.01558   -0.01686    0.06045
 46 Cu    0.00666   -0.02811   -0.01212
 47 Cu    0.00575   -0.02947    0.01056
 48 Cu   -0.00067   -0.06263    0.15542
 49 Cu   -0.08856    0.04824    0.13644
 50 Cu   -0.07386   -0.08661    0.21933
 51 Cu    0.08635   -0.15881   -0.23775
 52 Cu    0.00398   -0.00069    0.11031
 53 Cu    0.00437    0.01234    0.14994
 54 Cl    0.24517    0.24475   -1.22557
 55 Cl   -0.24518   -0.24480    1.22724
 56 Cl   -0.26278   -0.24384   -1.21824
 57 Cl    0.26275    0.24390    1.21976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.883730    1.855153    9.959370    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.591795    0.535933   11.825320    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190149    0.528071   11.824945    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884281    1.832603   13.709701    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576458    0.522603   15.559035    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192801    0.523012   15.549892    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.885827    1.835578   17.405519    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576827    0.545316   19.286725    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.205346    0.508025   19.269514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574818    3.145124   11.833827    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571271    3.141041   15.550038    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.565068    3.165302   19.270021    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.123413    1.823330   10.028144    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791356    0.519144   11.824355    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115434    1.826581   13.704974    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804840    0.520747   15.552624    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.114813    1.839584   17.419392    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.814220    0.514440   19.218999    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.512607    1.815774    9.977271    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.494693    4.444099    9.980351    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189397    3.139744   11.850634    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.811540    3.137096   11.842357    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500036    1.835205   13.706395    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497748    4.451549   13.694643    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193532    3.142505   15.556051    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810142    3.147372   15.542939    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502280    1.830766   17.411194    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502006    4.454345   17.400070    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.196699    3.149819   19.270586    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.815427    3.125522   19.273555    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.876047    4.468356    9.977189    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.877093    7.079533   10.031172    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.576629    5.754474   11.831372    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188983    5.763353   11.839499    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881165    4.446683   13.707660    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886434    7.073318   13.698119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575845    5.767409   15.545704    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191267    5.758840   15.544256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.879843    4.456804   17.408373    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900117    7.074860   17.426321    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.567959    5.770683   19.221973    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.178787    5.778075   19.273449    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.126397    4.428614    9.980722    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.114411    7.048568    9.964520    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.805440    5.758360   11.845300    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120030    4.453009   13.700548    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114885    7.071424   13.691639    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807011    5.761446   15.540893    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116431    4.448822   17.416961    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.099358    7.058042   17.425345    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807689    5.738799   19.291891    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486073    7.085859    9.981141    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498451    7.071009   13.700780    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501146    7.065933   17.426035    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.461418    4.418565   21.255905    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.230137    3.175144    7.995190    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.930517    1.903224   21.237511    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.760939    5.690355    8.013666    ( 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 02:55:50 -4243.380421  -1.56
iter:   2 02:56:38 -4235.056012  -1.79  -1.70
iter:   3 02:57:46 -4234.829978  -3.25  -2.38
iter:   4 02:58:38 -4234.733780  -3.11  -2.48
iter:   5 02:59:25 -4234.649775c -3.35  -2.60
iter:   6 03:00:13 -4234.628814c -3.56  -2.79
iter:   7 03:01:12 -4234.613156c -3.47  -2.84
iter:   8 03:02:15 -4234.608551c -4.76  -3.26
iter:   9 03:03:07 -4234.602487c -4.27  -3.31
iter:  10 03:03:53 -4234.603083c -4.72  -3.42
iter:  11 03:04:40 -4234.603555c -5.32  -3.59
iter:  12 03:05:27 -4234.601691c -4.94  -3.63
iter:  13 03:06:14 -4234.601617c -5.84  -3.83
iter:  14 03:07:00 -4234.601522c -6.25  -3.87
iter:  15 03:08:02 -4234.601443c -6.02  -3.93
iter:  16 03:08:58 -4234.601472c -6.23  -4.07c
iter:  17 03:09:55 -4234.601465c -6.54  -4.34c
iter:  18 03:10:58 -4234.601452c -7.49c -4.41c

Converged after 18 iterations.

Dipole moment: (-13.266384, -27.380826, -0.000600) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +405.968818
Potential:     -450.693453
External:        +0.000000
XC:            -4188.709850
Entropy (-ST):   -0.595432
Local:           -0.869252
--------------------------
Free energy:   -4234.899168
Extrapolated:  -4234.601452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -1.03644    1.92802
  0   310     -0.89066    1.72354
  0   311     -0.79518    1.41168
  0   312     -0.67043    0.81601

  1   309     -1.06249    1.94407
  1   310     -0.98680    1.88443
  1   311     -0.91410    1.77480
  1   312     -0.83603    1.56618


Fermi level: -0.70765

No gap

Forces in eV/Ang:
  0 Cu   -0.02426   -0.03278   -0.10272
  1 Cu    0.09799   -0.02293   -0.10728
  2 Cu   -0.00217   -0.00415   -0.10959
  3 Cu   -0.01395    0.01659   -0.07635
  4 Cu   -0.01387    0.02413    0.04856
  5 Cu    0.00323   -0.01045   -0.01400
  6 Cu    0.06083    0.04372    0.01062
  7 Cu   -0.03188   -0.03166    0.08527
  8 Cu    0.01140    0.02683    0.11219
  9 Cu   -0.00077    0.05605   -0.12207
 10 Cu   -0.00459    0.01218    0.01351
 11 Cu    0.03026    0.00640    0.11141
 12 Cu   -0.00472   -0.00172    0.03108
 13 Cu   -0.09498    0.01801   -0.09980
 14 Cu    0.00912   -0.02255   -0.08123
 15 Cu    0.01480   -0.02298    0.08632
 16 Cu    0.00435    0.06038    0.10999
 17 Cu   -0.00022    0.00283   -0.02209
 18 Cu    0.00553    0.01758   -0.11295
 19 Cu    0.01793    0.01448   -0.33175
 20 Cu    0.06478    0.05706   -0.03376
 21 Cu   -0.05406    0.04343   -0.10302
 22 Cu    0.00697   -0.02577    0.00033
 23 Cu    0.00370    0.00281    0.00489
 24 Cu   -0.00383   -0.00276   -0.00452
 25 Cu    0.00719   -0.02731    0.00407
 26 Cu   -0.05235    0.04914    0.10385
 27 Cu   -0.06490   -0.05690    0.03441
 28 Cu   -0.01799   -0.01424    0.33341
 29 Cu   -0.01114   -0.01537    0.09880
 30 Cu    0.01052    0.01583   -0.09628
 31 Cu    0.00010   -0.00248    0.02344
 32 Cu   -0.00458   -0.06034   -0.11012
 33 Cu    0.05231   -0.04891   -0.10381
 34 Cu   -0.00723    0.02748   -0.00346
 35 Cu   -0.01481    0.02310   -0.08582
 36 Cu   -0.00912    0.02282    0.08166
 37 Cu   -0.00707    0.02591    0.00020
 38 Cu    0.05398   -0.04318    0.10284
 39 Cu    0.09476   -0.01772    0.09968
 40 Cu    0.00475    0.00168   -0.02956
 41 Cu   -0.00572   -0.01740    0.11529
 42 Cu   -0.03037   -0.00602   -0.10940
 43 Cu    0.03222    0.03216   -0.08324
 44 Cu   -0.06079   -0.04347   -0.01018
 45 Cu    0.00459   -0.01213   -0.01284
 46 Cu    0.01373   -0.02379   -0.04758
 47 Cu    0.01385   -0.01636    0.07686
 48 Cu    0.00070   -0.05554    0.12193
 49 Cu   -0.09787    0.02302    0.10737
 50 Cu    0.02378    0.03234    0.10428
 51 Cu   -0.01186   -0.02604   -0.10977
 52 Cu   -0.00329    0.01081    0.01439
 53 Cu    0.00214    0.00430    0.10964
 54 Cl    0.19072    0.19625   -0.85711
 55 Cl   -0.19063   -0.19629    0.85450
 56 Cl   -0.21125   -0.19488   -0.83591
 57 Cl    0.21119    0.19491    0.83314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.895268    1.868665    9.924864    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.605623    0.528362   11.803894    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189458    0.526163   11.801313    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.883367    1.837270   13.707814    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575385    0.527057   15.560767    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192168    0.523174   15.532400    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893318    1.838215   17.406834    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.586383    0.559127   19.317240    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191780    0.532984   19.306409    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574935    3.155002   11.809350    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573696    3.143683   15.540341    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.595338    3.148122   19.308437    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.123612    1.818345   10.039247    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.778423    0.524907   11.805752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117392    1.823963   13.700913    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807083    0.517144   15.560491    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116878    1.850032   17.440767    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.814732    0.510530   19.209423    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.496980    1.837804    9.938773    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500759    4.448295    9.868459    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.197358    3.145452   11.843831    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.805991    3.138733   11.823603    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499260    1.832391   13.722506    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498643    4.452263   13.707712    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192610    3.141778   15.542797    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808210    3.144345   15.526068    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496030    1.832886   17.430691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494026    4.448661   17.406760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.190651    3.145649   19.382613    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.790989    3.140499   19.308502    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.900444    4.453451    9.941874    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.876582    7.083453   10.040591    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574511    5.744037   11.809937    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.195258    5.761235   11.819837    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883120    4.449742   13.724308    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884201    7.076910   13.690024    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573896    5.770095   15.549535    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192014    5.761689   15.527913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.885365    4.455217   17.426942    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.913082    7.069178   17.444879    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.567746    5.775709   19.210751    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.194400    5.756066   19.311510    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.096120    4.445801    9.941837    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.104891    7.034820    9.933855    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.797938    5.755741   11.843865    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117585    4.450364   13.710029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115929    7.067014   13.689737    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.807914    5.756825   15.542550    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116326    4.439000   17.441337    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.085467    7.065609   17.446745    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.796106    5.725216   19.326291    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499617    7.060953    9.943852    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499075    7.070902   13.718080    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501832    7.067870   17.449550    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.499869    4.456951   21.063690    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.191684    3.136751    8.187667    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.889304    1.864980   21.046445    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.802149    5.728608    8.204970    ( 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 03:12:39 -4255.339821  -1.17
iter:   2 03:13:41 -4236.305942  -1.37  -1.51
iter:   3 03:14:31 -4235.587968  -2.76  -2.19
iter:   4 03:15:24 -4235.378500  -2.74  -2.29
iter:   5 03:16:19 -4235.029909  -2.78  -2.36
iter:   6 03:17:20 -4234.985435  -3.08  -2.61
iter:   7 03:18:25 -4234.944336c -3.08  -2.68
iter:   8 03:19:13 -4234.943943c -3.97  -2.99
iter:   9 03:20:11 -4234.922065c -3.60  -3.09
iter:  10 03:20:59 -4234.925961c -4.40  -3.25
iter:  11 03:21:46 -4234.918625c -4.35  -3.37
iter:  12 03:22:49 -4234.918558c -5.70  -3.52
iter:  13 03:23:36 -4234.917858c -4.64  -3.55
iter:  14 03:24:24 -4234.917739c -5.37  -3.70
iter:  15 03:25:13 -4234.917558c -5.96  -3.77
iter:  16 03:26:00 -4234.917250c -6.14  -3.98
iter:  17 03:26:48 -4234.917156c -5.53  -4.10c
iter:  18 03:27:37 -4234.917221c -6.13  -4.23c
iter:  19 03:28:29 -4234.917199c -6.78  -4.33c
iter:  20 03:29:21 -4234.917074c -6.05  -4.42c
iter:  21 03:30:08 -4234.917081c -6.72  -4.56c
iter:  22 03:30:54 -4234.917077c -7.24  -4.63c
iter:  23 03:31:41 -4234.917079c -7.80c -4.68c

Converged after 23 iterations.

Dipole moment: (-13.118150, -27.342156, -0.000796) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +416.480243
Potential:     -458.719086
External:        +0.000000
XC:            -4191.439888
Entropy (-ST):   -0.590226
Local:           -0.943236
--------------------------
Free energy:   -4235.212192
Extrapolated:  -4234.917079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.68473    1.94251
  0   310     -0.55201    1.79924
  0   311     -0.43828    1.48374
  0   312     -0.28497    0.76571

  1   309     -0.68575    1.94308
  1   310     -0.61087    1.88334
  1   311     -0.51741    1.72754
  1   312     -0.42854    1.44556


Fermi level: -0.33271

No gap

Forces in eV/Ang:
  0 Cu   -0.25702   -0.29432    0.16426
  1 Cu    0.13360    0.01668   -0.06311
  2 Cu    0.00183    0.00808   -0.04184
  3 Cu   -0.02427   -0.00410   -0.17438
  4 Cu   -0.02040    0.01803    0.10015
  5 Cu    0.01219   -0.02448    0.13817
  6 Cu    0.07237    0.07553   -0.02443
  7 Cu   -0.24872   -0.29026   -0.16971
  8 Cu    0.23242   -0.22252   -0.15509
  9 Cu   -0.00223    0.04787   -0.06732
 10 Cu   -0.03367   -0.00029    0.12732
 11 Cu   -0.26843    0.26875   -0.18347
 12 Cu   -0.01963    0.05460   -0.03694
 13 Cu   -0.13439   -0.01086   -0.07033
 14 Cu    0.00288   -0.03022   -0.14985
 15 Cu    0.01291   -0.02216    0.12245
 16 Cu   -0.00804    0.05447    0.06537
 17 Cu   -0.01052    0.05622    0.04113
 18 Cu    0.24094   -0.21650    0.16182
 19 Cu   -0.03139   -0.01744    0.37741
 20 Cu    0.07536    0.07596    0.01984
 21 Cu   -0.07655    0.09303   -0.06679
 22 Cu    0.02537   -0.03515   -0.16276
 23 Cu    0.00052    0.00099   -0.13511
 24 Cu   -0.00051   -0.00071    0.13469
 25 Cu    0.03593   -0.03651    0.17552
 26 Cu   -0.06660    0.10104    0.06099
 27 Cu   -0.07554   -0.07586   -0.01986
 28 Cu    0.03090    0.01764   -0.37648
 29 Cu    0.24481   -0.26297   -0.16940
 30 Cu   -0.24561    0.26361    0.16994
 31 Cu    0.01039   -0.05573   -0.03903
 32 Cu    0.00805   -0.05452   -0.06650
 33 Cu    0.06623   -0.10052   -0.06058
 34 Cu   -0.03623    0.03667   -0.17476
 35 Cu   -0.01302    0.02252   -0.12191
 36 Cu   -0.00302    0.03025    0.15015
 37 Cu   -0.02531    0.03522    0.16333
 38 Cu    0.07672   -0.09293    0.06707
 39 Cu    0.13409    0.01099    0.06906
 40 Cu    0.01969   -0.05476    0.03910
 41 Cu   -0.24077    0.21625   -0.16161
 42 Cu    0.26916   -0.26878    0.18421
 43 Cu    0.24927    0.29094    0.16778
 44 Cu   -0.07215   -0.07507    0.02430
 45 Cu    0.03374    0.00059   -0.12715
 46 Cu    0.02034   -0.01775   -0.09975
 47 Cu    0.02415    0.00425    0.17444
 48 Cu    0.00192   -0.04729    0.06656
 49 Cu   -0.13302   -0.01661    0.06200
 50 Cu    0.25614    0.29397   -0.16687
 51 Cu   -0.23334    0.22376    0.15629
 52 Cu   -0.01228    0.02472   -0.13828
 53 Cu   -0.00184   -0.00801    0.04090
 54 Cl    0.12064    0.13323    0.13116
 55 Cl   -0.12057   -0.13317   -0.13484
 56 Cl   -0.15493   -0.16018    0.18478
 57 Cl    0.15483    0.16047   -0.18910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.873677    1.843921    9.940484    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.615514    0.530221   11.800222    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189652    0.526946   11.799512    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881463    1.836624   13.693817    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573805    0.528219   15.568762    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193198    0.521181   15.544765    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.898676    1.844155   17.404767    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.565597    0.534692   19.301446    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.211515    0.513286   19.291370    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574747    3.158216   11.805541    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570806    3.143483   15.551304    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.571565    3.171042   19.290997    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.122008    1.823101   10.035509    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.768408    0.523641   11.801305    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117494    1.821692   13.689049    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807978    0.515591   15.569880    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116088    1.853741   17.444626    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.813845    0.515346   19.213398    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.517544    1.818790    9.954465    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497809    4.446601    9.906541    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202927    3.151221   11.845895    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.800164    3.146158   11.819453    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501367    1.829733   13.708242    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498625    4.452295   13.695892    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192631    3.141769   15.554596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811250    3.141591   15.541416    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.491056    1.840927   17.434320    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.488444    4.442898   17.404702    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193560    3.147358   19.344597    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.812457    3.118195   19.292435    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.878913    4.475802    9.958009    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.877458    7.078677   10.036797    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575305    5.740322   11.805991    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200200    5.753237   11.816252    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880054    4.452506   13.709035    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883297    7.078493   13.680694    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573782    5.772365   15.561438    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189915    5.764350   15.542239    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.891208    4.447797   17.431127    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.923072    7.070450   17.449225    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.569355    5.770936   19.214671    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.173851    5.775059   19.295865    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.119953    4.422878    9.959368    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.125718    7.059307    9.949503    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.792598    5.749837   11.845929    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120482    4.450589   13.699094    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117506    7.065873   13.681786    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809810    5.757480   15.556566    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116489    4.435830   17.445091    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.075627    7.063755   17.450329    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.817629    5.749937   19.310465    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.479809    7.080748    9.959015    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498038    7.072912   13.705718    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501637    7.067091   17.451283    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.507057    4.465163   21.087223    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.184502    3.128544    8.163818    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.879525    1.854576   21.074243    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.811920    5.739035    8.176806    ( 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 03:32:56 -4235.647051  -2.01
iter:   2 03:33:42 -4235.359214  -3.34  -2.35
iter:   3 03:34:34 -4235.169285  -2.47  -2.45
iter:   4 03:35:22 -4235.130855c -4.09  -2.88
iter:   5 03:36:11 -4235.107987c -4.44  -2.90
iter:   6 03:36:58 -4235.120813c -3.19  -2.97
iter:   7 03:37:49 -4235.099217c -4.77  -3.33
iter:   8 03:38:44 -4235.085483c -4.20  -3.38
iter:   9 03:39:35 -4235.085323c -4.97  -3.43
iter:  10 03:40:47 -4235.084474c -5.11  -3.55
iter:  11 03:41:35 -4235.084527c -5.53  -3.84
iter:  12 03:42:21 -4235.084435c -6.51  -3.82
iter:  13 03:43:08 -4235.084457c -5.46  -3.89
iter:  14 03:43:56 -4235.084324c -6.47  -4.19c
iter:  15 03:44:43 -4235.084248c -6.06  -4.37c
iter:  16 03:45:30 -4235.084235c -7.57c -4.48c

Converged after 16 iterations.

Dipole moment: (-13.424142, -27.429368, -0.000395) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +413.371631
Potential:     -456.441976
External:        +0.000000
XC:            -4190.796631
Entropy (-ST):   -0.589088
Local:           -0.922715
--------------------------
Free energy:   -4235.378779
Extrapolated:  -4235.084235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.77597    1.94268
  0   310     -0.63495    1.78432
  0   311     -0.52746    1.47695
  0   312     -0.37174    0.74608

  1   309     -0.77583    1.94260
  1   310     -0.70745    1.88938
  1   311     -0.61204    1.73610
  1   312     -0.51977    1.44670


Fermi level: -0.42366

No gap

Forces in eV/Ang:
  0 Cu   -0.08694   -0.07978    0.03858
  1 Cu    0.01182    0.00153   -0.02309
  2 Cu    0.00430    0.00041   -0.01391
  3 Cu   -0.00493    0.01588   -0.06426
  4 Cu   -0.00445    0.02534    0.03114
  5 Cu    0.00622   -0.00755    0.02875
  6 Cu    0.01346    0.01324    0.03069
  7 Cu   -0.08148   -0.07433   -0.04107
  8 Cu    0.07262   -0.05487   -0.02692
  9 Cu    0.00673   -0.00395   -0.02176
 10 Cu   -0.01109    0.00726    0.02700
 11 Cu   -0.08306    0.08065   -0.03958
 12 Cu   -0.02078   -0.01205   -0.01188
 13 Cu   -0.01651   -0.00731   -0.02288
 14 Cu   -0.00623   -0.01327   -0.08465
 15 Cu    0.00211   -0.01220    0.07014
 16 Cu    0.00670   -0.00435    0.01894
 17 Cu   -0.01619   -0.01026    0.01378
 18 Cu    0.07794   -0.05742    0.03298
 19 Cu   -0.00323    0.00161    0.12753
 20 Cu    0.01491    0.01430   -0.03267
 21 Cu   -0.02264    0.03232   -0.03265
 22 Cu    0.01481   -0.01834   -0.04142
 23 Cu    0.00402    0.00142    0.00928
 24 Cu   -0.00402   -0.00118   -0.00938
 25 Cu    0.01663   -0.02456    0.04606
 26 Cu   -0.01938    0.02870    0.03068
 27 Cu   -0.01528   -0.01442    0.03245
 28 Cu    0.00308   -0.00115   -0.12864
 29 Cu    0.08254   -0.08221   -0.03840
 30 Cu   -0.08265    0.08230    0.04101
 31 Cu    0.01609    0.01047   -0.01293
 32 Cu   -0.00688    0.00440   -0.01958
 33 Cu    0.01921   -0.02849   -0.03034
 34 Cu   -0.01680    0.02476   -0.04626
 35 Cu   -0.00225    0.01254   -0.06921
 36 Cu    0.00617    0.01336    0.08537
 37 Cu   -0.01477    0.01842    0.04122
 38 Cu    0.02264   -0.03216    0.03290
 39 Cu    0.01610    0.00739    0.02234
 40 Cu    0.02073    0.01210    0.01283
 41 Cu   -0.07810    0.05787   -0.03069
 42 Cu    0.08260   -0.08035    0.04231
 43 Cu    0.08142    0.07454    0.04111
 44 Cu   -0.01318   -0.01277   -0.03122
 45 Cu    0.01106   -0.00702   -0.02678
 46 Cu    0.00444   -0.02503   -0.03049
 47 Cu    0.00475   -0.01573    0.06452
 48 Cu   -0.00668    0.00425    0.02119
 49 Cu   -0.01124   -0.00129    0.02270
 50 Cu    0.08685    0.08036   -0.03994
 51 Cu   -0.07272    0.05512    0.02980
 52 Cu   -0.00631    0.00781   -0.02900
 53 Cu   -0.00420   -0.00020    0.01303
 54 Cl    0.11814    0.12905   -0.17223
 55 Cl   -0.11817   -0.12906    0.17088
 56 Cl   -0.14341   -0.13911   -0.15144
 57 Cl    0.14332    0.13917    0.15021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.855285    1.825473    9.946304    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.623457    0.529943   11.792147    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190179    0.527010   11.793045    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879878    1.839192   13.679318    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572391    0.532734   15.576428    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194332    0.519396   15.550764    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.903896    1.848788   17.408114    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.547922    0.517130   19.294570    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.226936    0.502072   19.287704    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.575562    3.160673   11.797079    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568560    3.144780   15.557779    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.555864    3.188238   19.284936    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.118671    1.822692   10.034243    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.759950    0.523115   11.793402    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117051    1.818587   13.672427    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808995    0.512762   15.584212    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116973    1.856449   17.452230    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811456    0.515371   19.215263    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.533661    1.807044    9.958926    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497163    4.446798    9.920492    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.208501    3.156427   11.841382    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.793875    3.153725   11.810379    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504042    1.825776   13.699576    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499288    4.452612   13.694335    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191964    3.141493   15.556100    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814359    3.136749   15.551012    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485430    1.848359   17.443045    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.482813    4.437684   17.409171    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.194173    3.147230   19.330551    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.828094    3.100689   19.286525    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.863229    4.493351    9.964225    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879831    7.078697   10.035092    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574391    5.737622   11.798258    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.205793    5.745850   11.807563    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876916    4.457383   13.699410    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882258    7.081376   13.666469    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574215    5.775492   15.578132    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187243    5.768325   15.550865    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897498    4.440262   17.440218    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.931469    7.071002   17.457009    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572685    5.771352   19.216117    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.157716    5.786858   19.291649    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.135617    4.405722    9.965744    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.143409    7.076928    9.956298    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.787419    5.745283   11.842492    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122723    4.449333   13.692625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118913    7.061413   13.674194    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811366    5.754943   15.571070    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.115671    4.433438   17.453441    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.067769    7.064066   17.458311    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.835974    5.768439   19.304366    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.464341    7.092044    9.963043    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496889    7.074746   13.699658    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501123    7.067061   17.457587    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.531771    4.491713   21.042854    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.159787    3.101995    8.207922    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.849989    1.825830   21.034545    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.841440    5.767801    8.216231    ( 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 03:46:56 -4237.067126  -1.98
iter:   2 03:47:57 -4235.219336  -2.59  -2.09
iter:   3 03:49:00 -4235.174988  -3.42  -2.70
iter:   4 03:50:03 -4235.169291c -3.92  -2.87
iter:   5 03:50:52 -4235.157927c -3.86  -2.95
iter:   6 03:51:54 -4235.152565c -4.86  -3.27
iter:   7 03:52:57 -4235.151607c -4.22  -3.32
iter:   8 03:53:57 -4235.150276c -5.69  -3.53
iter:   9 03:54:51 -4235.148822c -5.18  -3.65
iter:  10 03:55:38 -4235.148792c -5.44  -3.81
iter:  11 03:56:34 -4235.148636c -6.23  -3.89
iter:  12 03:57:38 -4235.148610c -6.26  -4.01c
iter:  13 03:58:36 -4235.148559c -6.03  -4.19c
iter:  14 03:59:35 -4235.148549c -7.68c -4.48c

Converged after 14 iterations.

Dipole moment: (-13.745614, -27.475509, 0.000209) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +416.245489
Potential:     -458.814883
External:        +0.000000
XC:            -4191.401609
Entropy (-ST):   -0.586806
Local:           -0.884143
--------------------------
Free energy:   -4235.441951
Extrapolated:  -4235.148549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.75439    1.94721
  0   310     -0.60818    1.79054
  0   311     -0.50273    1.49721
  0   312     -0.33378    0.70945

  1   309     -0.74250    1.94074
  1   310     -0.68350    1.89558
  1   311     -0.57593    1.72189
  1   312     -0.47680    1.39351


Fermi level: -0.39361

No gap

Forces in eV/Ang:
  0 Cu   -0.01253    0.02367    0.00770
  1 Cu   -0.06164   -0.00300    0.03774
  2 Cu    0.00298   -0.00377    0.02438
  3 Cu    0.00760    0.02010    0.01056
  4 Cu    0.00726    0.02466   -0.02496
  5 Cu    0.00163    0.00455   -0.02796
  6 Cu   -0.02969   -0.03025    0.02815
  7 Cu   -0.00414    0.03198    0.00008
  8 Cu   -0.00527    0.02556    0.00850
  9 Cu    0.00911   -0.03846    0.03380
 10 Cu    0.00521    0.00663   -0.03005
 11 Cu    0.01121    0.00355    0.00366
 12 Cu   -0.01898   -0.03523   -0.01259
 13 Cu    0.05709   -0.00723    0.04055
 14 Cu   -0.01209    0.00090   -0.01504
 15 Cu   -0.00652   -0.00225    0.00443
 16 Cu    0.01297   -0.04213   -0.03526
 17 Cu   -0.01878   -0.03509    0.01249
 18 Cu   -0.00098    0.02179   -0.00489
 19 Cu    0.00435    0.00623    0.08091
 20 Cu   -0.02991   -0.03043   -0.02369
 21 Cu    0.02095   -0.01227    0.01925
 22 Cu    0.00816   -0.00432    0.02327
 23 Cu    0.00483    0.00227    0.06306
 24 Cu   -0.00480   -0.00201   -0.06356
 25 Cu    0.00178   -0.01478   -0.02360
 26 Cu    0.01909   -0.02261   -0.02005
 27 Cu    0.02970    0.03040    0.02364
 28 Cu   -0.00449   -0.00578   -0.08449
 29 Cu   -0.00706   -0.00435    0.00145
 30 Cu    0.00770    0.00396   -0.00003
 31 Cu    0.01878    0.03518   -0.01316
 32 Cu   -0.01328    0.04283    0.03547
 33 Cu   -0.01900    0.02250    0.02026
 34 Cu   -0.00197    0.01499    0.02311
 35 Cu    0.00623    0.00254   -0.00382
 36 Cu    0.01210   -0.00081    0.01583
 37 Cu   -0.00816    0.00440   -0.02382
 38 Cu   -0.02115    0.01251   -0.01907
 39 Cu   -0.05705    0.00701   -0.04025
 40 Cu    0.01886    0.03536    0.01203
 41 Cu    0.00094   -0.02113    0.00611
 42 Cu   -0.01180   -0.00334   -0.00237
 43 Cu    0.00366   -0.03224   -0.00017
 44 Cu    0.02980    0.03051   -0.02831
 45 Cu   -0.00522   -0.00631    0.03002
 46 Cu   -0.00715   -0.02448    0.02519
 47 Cu   -0.00775   -0.01994   -0.01005
 48 Cu   -0.00886    0.03797   -0.03388
 49 Cu    0.06159    0.00376   -0.03752
 50 Cu    0.01290   -0.02269   -0.00847
 51 Cu    0.00591   -0.02613   -0.00731
 52 Cu   -0.00162   -0.00433    0.02755
 53 Cu   -0.00292    0.00414   -0.02488
 54 Cl    0.07271    0.08546   -0.08376
 55 Cl   -0.07278   -0.08541    0.08411
 56 Cl   -0.09413   -0.09563   -0.08034
 57 Cl    0.09419    0.09585    0.08109

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.847329    1.821603    9.949250    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.619584    0.529446   11.793782    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190632    0.526584   11.793448    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880176    1.842268   13.675623    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572728    0.537028   15.576072    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194874    0.519324   15.549531    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902398    1.846961   17.411825    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.541186    0.514529   19.292194    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.231691    0.501200   19.287398    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.576808    3.157370   11.797940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568461    3.145927   15.556528    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.552009    3.194812   19.283270    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115458    1.818818   10.032355    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.763200    0.522204   11.795429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115583    1.817637   13.665477    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808626    0.511538   15.589204    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.118715    1.852848   17.450885    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808569    0.511653   19.217365    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.539109    1.805580    9.959842    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497385    4.447524    9.933890    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.207097    3.154808   11.837743    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794129    3.154853   11.809572    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505849    1.823948   13.699358    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500048    4.452996   13.700515    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191206    3.141150   15.549832    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815534    3.133428   15.551496    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485671    1.848304   17.443637    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.484178    4.439300   17.412793    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193920    3.146575   19.316704    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.832346    3.093964   19.284672    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.859037    4.500047    9.966295    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882714    7.082442   10.032955    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572602    5.741313   11.799590    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.205552    5.745905   11.807001    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.875708    4.460740   13.698862    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882586    7.082651   13.661568    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575679    5.776459   15.585189    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185437    5.770168   15.551005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897222    4.439172   17.441046    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.928213    7.071893   17.454979    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575882    5.775242   19.217990    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.152263    5.788411   19.290905    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.139404    4.399181    9.967608    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.150097    7.079519    9.958612    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.788941    5.747163   11.838739    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122821    4.448237   13.693865    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118586    7.057156   13.674590    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811041    5.751895   15.574822    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.114452    4.436702   17.452536    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.071654    7.064665   17.456673    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.843954    5.772433   19.301234    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.459645    7.092878    9.963554    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496344    7.074860   13.700818    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500680    7.067542   17.457076    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.548347    4.510383   21.019165    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.143203    3.083331    8.231570    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.829295    1.805103   21.012901    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.862138    5.788563    8.237871    ( 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 04:00:59 -4235.262784  -2.94
iter:   2 04:01:51 -4235.182626  -3.83  -2.74
iter:   3 04:02:47 -4235.173556c -4.36  -3.09
iter:   4 04:03:47 -4235.174545c -4.26  -3.26
iter:   5 04:04:35 -4235.170671c -4.78  -3.32
iter:   6 04:05:22 -4235.168777c -4.86  -3.55
iter:   7 04:06:11 -4235.168861c -5.78  -3.74
iter:   8 04:06:58 -4235.168548c -5.95  -3.85
iter:   9 04:07:45 -4235.168544c -5.86  -4.03c
iter:  10 04:08:44 -4235.168504c -6.42  -4.15c
iter:  11 04:09:40 -4235.168459c -6.76  -4.25c
iter:  12 04:10:27 -4235.168447c -6.67  -4.45c
iter:  13 04:11:24 -4235.168439c -6.82  -4.61c
iter:  14 04:12:11 -4235.168438c -7.92c -4.78c

Converged after 14 iterations.

Dipole moment: (-13.941199, -27.486780, 0.000192) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +417.660187
Potential:     -459.925578
External:        +0.000000
XC:            -4191.730592
Entropy (-ST):   -0.586110
Local:           -0.879400
--------------------------
Free energy:   -4235.461493
Extrapolated:  -4235.168438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.73830    1.94838
  0   310     -0.59254    1.79567
  0   311     -0.48715    1.50777
  0   312     -0.31394    0.70289

  1   309     -0.72161    1.93929
  1   310     -0.66921    1.89959
  1   311     -0.55370    1.71261
  1   312     -0.45233    1.36758


Fermi level: -0.37521

No gap

Forces in eV/Ang:
  0 Cu   -0.00667    0.02781    0.00873
  1 Cu   -0.03089   -0.00455    0.03410
  2 Cu    0.00098   -0.00413    0.03001
  3 Cu    0.00482    0.00589    0.02221
  4 Cu    0.00399    0.01085   -0.03740
  5 Cu   -0.00106    0.00402   -0.02470
  6 Cu   -0.01873   -0.01996   -0.01125
  7 Cu   -0.00186    0.03324    0.00246
  8 Cu   -0.01606    0.02750   -0.00053
  9 Cu   -0.00453   -0.01266    0.03287
 10 Cu    0.00612    0.00247   -0.02761
 11 Cu    0.02357   -0.00294   -0.00225
 12 Cu   -0.01222   -0.02526   -0.00889
 13 Cu    0.02807   -0.00245    0.03435
 14 Cu   -0.00550    0.00591    0.03099
 15 Cu   -0.00227    0.00072   -0.04064
 16 Cu    0.00026   -0.01608   -0.03290
 17 Cu   -0.01188   -0.02536    0.01087
 18 Cu   -0.01476    0.02502    0.00366
 19 Cu    0.00429    0.00490    0.06078
 20 Cu   -0.01858   -0.01986    0.01657
 21 Cu    0.02061   -0.01599    0.03621
 22 Cu    0.00350   -0.00223    0.02003
 23 Cu    0.00307    0.00122    0.01856
 24 Cu   -0.00303   -0.00095   -0.01910
 25 Cu   -0.00101   -0.00891   -0.02175
 26 Cu    0.01874   -0.02186   -0.03726
 27 Cu    0.01864    0.02005   -0.01645
 28 Cu   -0.00439   -0.00464   -0.06257
 29 Cu   -0.02169    0.00415   -0.00528
 30 Cu    0.02201   -0.00424    0.00644
 31 Cu    0.01206    0.02524   -0.01162
 32 Cu   -0.00032    0.01668    0.03353
 33 Cu   -0.01864    0.02190    0.03729
 34 Cu    0.00080    0.00912    0.02147
 35 Cu    0.00216   -0.00049    0.04097
 36 Cu    0.00547   -0.00580   -0.03038
 37 Cu   -0.00354    0.00225   -0.02040
 38 Cu   -0.02083    0.01626   -0.03618
 39 Cu   -0.02775    0.00237   -0.03376
 40 Cu    0.01208    0.02544    0.00813
 41 Cu    0.01486   -0.02460   -0.00271
 42 Cu   -0.02378    0.00292    0.00318
 43 Cu    0.00172   -0.03321   -0.00210
 44 Cu    0.01859    0.02005    0.01143
 45 Cu   -0.00612   -0.00217    0.02750
 46 Cu   -0.00402   -0.01074    0.03756
 47 Cu   -0.00489   -0.00584   -0.02169
 48 Cu    0.00450    0.01232   -0.03230
 49 Cu    0.03063    0.00506   -0.03372
 50 Cu    0.00689   -0.02750   -0.00845
 51 Cu    0.01635   -0.02764    0.00137
 52 Cu    0.00110   -0.00378    0.02446
 53 Cu   -0.00105    0.00450   -0.02984
 54 Cl    0.04370    0.06113    0.00027
 55 Cl   -0.04363   -0.06105   -0.00040
 56 Cl   -0.06416   -0.07262    0.00079
 57 Cl    0.06418    0.07268   -0.00075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.840021    1.821562    9.953397    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.613971    0.528586   11.799232    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191058    0.525775   11.797996    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880860    1.844750   13.675657    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573323    0.541118   15.570872    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195095    0.519685   15.546193    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899388    1.843608   17.411831    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.535303    0.516019   19.290040    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.233537    0.503227   19.285939    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.576661    3.154203   11.802856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569053    3.146932   15.552637    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.551447    3.199912   19.280596    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.111665    1.813177   10.029739    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.768013    0.521264   11.801053    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114000    1.817815   13.665448    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808223    0.510806   15.586446    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.119536    1.849029   17.445695    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.805099    0.506103   19.220461    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.541585    1.806939    9.962202    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.497964    4.448568    9.953365    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.204193    3.151590   11.838564    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796777    3.153778   11.814213    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507561    1.822304   13.700967    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500939    4.453388   13.705475    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190322    3.140827   15.544744    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816332    3.129960   15.549862    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488116    1.845767   17.438670    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.487069    4.442547   17.411980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193307    3.145612   19.296738    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.833252    3.089003   19.281511    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.858201    4.504986    9.969779    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.886209    7.087991   10.029748    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571750    5.745267   11.804862    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.203120    5.748457   11.811992    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874858    4.464262   13.700424    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882950    7.083448   13.664436    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577255    5.776310   15.585375    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183721    5.771824   15.549303    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894529    4.440312   17.436425    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.923442    7.072815   17.449437    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.579645    5.780920   19.220503    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.149802    5.787164   19.288810    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.139900    4.394095    9.970564    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.155940    7.078038    9.960788    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791944    5.750562   11.838736    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122229    4.447309   13.697737    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117990    7.053107   13.679845    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810331    5.749437   15.574901    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.114603    4.439806   17.447681    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.077242    7.065654   17.451269    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.851302    5.772582   19.297019    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.457863    7.090824    9.965289    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496128    7.074562   13.704082    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500247    7.068438   17.452492    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.565175    4.531207   21.006741    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.126382    3.062522    8.243910    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.806763    1.781208   21.002073    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.884671    5.812485    8.248657    ( 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 04:14:11 -4235.358843  -2.80
iter:   2 04:15:16 -4235.198540  -3.60  -2.61
iter:   3 04:16:30 -4235.189378c -4.33  -3.03
iter:   4 04:17:18 -4235.186886c -4.02  -3.17
iter:   5 04:18:04 -4235.185585c -5.09  -3.46
iter:   6 04:18:51 -4235.183417c -4.95  -3.55
iter:   7 04:19:38 -4235.183610c -5.59  -3.75
iter:   8 04:20:24 -4235.183527c -6.29  -3.86
iter:   9 04:21:10 -4235.183370c -5.66  -4.01c
iter:  10 04:21:58 -4235.183292c -5.94  -4.23c
iter:  11 04:22:46 -4235.183287c -7.09  -4.42c
iter:  12 04:23:34 -4235.183269c -7.31  -4.47c
iter:  13 04:24:20 -4235.183255c -6.96  -4.54c
iter:  14 04:25:06 -4235.183258c -7.46c -4.69c

Converged after 14 iterations.

Dipole moment: (-14.118495, -27.491199, 0.000147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +418.388624
Potential:     -460.481661
External:        +0.000000
XC:            -4191.914111
Entropy (-ST):   -0.585668
Local:           -0.883277
--------------------------
Free energy:   -4235.476092
Extrapolated:  -4235.183258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.73349    1.94813
  0   310     -0.59006    1.79898
  0   311     -0.48308    1.50863
  0   312     -0.31155    0.71166

  1   309     -0.71482    1.93781
  1   310     -0.66985    1.90419
  1   311     -0.54579    1.70363
  1   312     -0.44352    1.34794


Fermi level: -0.37090

No gap

Forces in eV/Ang:
  0 Cu   -0.00479    0.01449    0.01236
  1 Cu    0.00586   -0.00095    0.01820
  2 Cu    0.00051   -0.00497    0.01963
  3 Cu    0.00174   -0.00544    0.01930
  4 Cu    0.00214   -0.00326   -0.02210
  5 Cu   -0.00342    0.00294   -0.01224
  6 Cu   -0.00683   -0.00533   -0.03899
  7 Cu   -0.00721    0.01350   -0.00339
  8 Cu   -0.01862    0.01900   -0.01173
  9 Cu   -0.01401    0.00995    0.01735
 10 Cu    0.00512   -0.00174   -0.01147
 11 Cu    0.02509   -0.00215   -0.01039
 12 Cu   -0.00595   -0.00062    0.00522
 13 Cu   -0.00814   -0.00455    0.01644
 14 Cu    0.00387    0.00658    0.04357
 15 Cu    0.00095    0.00040   -0.04576
 16 Cu   -0.00890    0.00569   -0.01729
 17 Cu   -0.00507   -0.00014   -0.00187
 18 Cu   -0.02195    0.01892    0.01390
 19 Cu    0.00218    0.00172    0.02938
 20 Cu   -0.00464   -0.00351    0.03996
 21 Cu    0.01111   -0.01406    0.03273
 22 Cu   -0.00508    0.00183    0.00908
 23 Cu   -0.00125   -0.00115   -0.01479
 24 Cu    0.00127    0.00138    0.01507
 25 Cu   -0.00478    0.00236   -0.01076
 26 Cu    0.01068   -0.01559   -0.03386
 27 Cu    0.00486    0.00393   -0.03980
 28 Cu   -0.00220   -0.00158   -0.02702
 29 Cu   -0.02640    0.00493   -0.01462
 30 Cu    0.02632   -0.00501    0.01531
 31 Cu    0.00526    0.00013    0.00155
 32 Cu    0.00903   -0.00537    0.01815
 33 Cu   -0.01060    0.01583    0.03409
 34 Cu    0.00471   -0.00217    0.01109
 35 Cu   -0.00087   -0.00028    0.04616
 36 Cu   -0.00398   -0.00636   -0.04319
 37 Cu    0.00508   -0.00172   -0.00878
 38 Cu   -0.01127    0.01432   -0.03254
 39 Cu    0.00852    0.00466   -0.01590
 40 Cu    0.00590    0.00061   -0.00558
 41 Cu    0.02196   -0.01867   -0.01326
 42 Cu   -0.02500    0.00233    0.01087
 43 Cu    0.00722   -0.01339    0.00392
 44 Cu    0.00654    0.00531    0.03929
 45 Cu   -0.00523    0.00196    0.01172
 46 Cu   -0.00227    0.00327    0.02235
 47 Cu   -0.00173    0.00553   -0.01895
 48 Cu    0.01374   -0.01000   -0.01635
 49 Cu   -0.00620    0.00115   -0.01777
 50 Cu    0.00496   -0.01452   -0.01128
 51 Cu    0.01871   -0.01873    0.01218
 52 Cu    0.00343   -0.00278    0.01263
 53 Cu   -0.00061    0.00520   -0.01864
 54 Cl    0.02087    0.04107    0.02399
 55 Cl   -0.02068   -0.04087   -0.02438
 56 Cl   -0.03896   -0.05077    0.02490
 57 Cl    0.03892    0.05070   -0.02513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.833596    1.821527    9.957043    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.609037    0.527830   11.804024    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191432    0.525064   11.801994    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881462    1.846932   13.675687    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573846    0.544714   15.566300    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195289    0.520003   15.543259    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.896741    1.840661   17.411837    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.530130    0.517328   19.288146    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.235160    0.505009   19.284657    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.576531    3.151420   11.807178    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569574    3.147815   15.549216    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.550952    3.204396   19.278246    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.108331    1.808217   10.027439    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.772245    0.520438   11.805996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112608    1.817970   13.665422    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807869    0.510163   15.584022    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.120258    1.845672   17.441133    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.802047    0.501223   19.223183    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.543761    1.808134    9.964277    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498473    4.449486    9.970486    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201640    3.148760   11.839285    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799105    3.152833   11.818293    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.509065    1.820859   13.702381    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501722    4.453732   13.709835    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189546    3.140543   15.540270    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.817035    3.126912   15.548427    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.490265    1.843536   17.434303    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489609    4.445401   17.411266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192768    3.144765   19.279186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.834047    3.084642   19.278733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.857466    4.509329    9.972842    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.889283    7.092869   10.026928    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.571001    5.748743   11.809497    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200981    5.750699   11.816379    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874110    4.467358   13.701797    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883269    7.084150   13.666957    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578640    5.776179   15.585538    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.182212    5.773279   15.547807    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892162    4.441314   17.432362    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.919248    7.073625   17.444565    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582953    5.785911   19.222712    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.147638    5.786068   19.286968    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.140337    4.389625    9.973163    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.161077    7.076735    9.962701    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.794584    5.753550   11.838734    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121708    4.446492   13.701140    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117466    7.049548   13.684466    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809707    5.747276   15.574971    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.114736    4.442535   17.443414    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.082154    7.066524   17.446518    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.857762    5.772713   19.293313    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.456297    7.089019    9.966814    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495938    7.074300   13.706951    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499867    7.069225   17.448462    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.579970    4.549515   20.995819    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.111595    3.044229    8.254759    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.786955    1.760201   20.992554    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.904481    5.833515    8.258139    ( 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 04:26:21 -4235.320079  -2.92
iter:   2 04:27:08 -4235.198513  -3.71  -2.67
iter:   3 04:28:01 -4235.191790c -4.46  -3.09
iter:   4 04:29:16 -4235.192945c -4.35  -3.23
iter:   5 04:30:08 -4235.188731c -4.77  -3.32
iter:   6 04:31:10 -4235.187200c -5.03  -3.63
iter:   7 04:32:11 -4235.187354c -5.69  -3.81
iter:   8 04:33:07 -4235.187293c -6.42  -3.92
iter:   9 04:33:54 -4235.187177c -5.81  -4.06c
iter:  10 04:34:42 -4235.187132c -6.19  -4.27c
iter:  11 04:35:32 -4235.187121c -6.64  -4.36c
iter:  12 04:36:19 -4235.187109c -7.73c -4.54c

Converged after 12 iterations.

Dipole moment: (-14.271253, -27.493132, 0.000534) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +419.295769
Potential:     -461.202407
External:        +0.000000
XC:            -4192.118103
Entropy (-ST):   -0.585203
Local:           -0.869767
--------------------------
Free energy:   -4235.479711
Extrapolated:  -4235.187109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.72861    1.94791
  0   310     -0.58729    1.80200
  0   311     -0.47905    1.51018
  0   312     -0.30920    0.72132

  1   309     -0.70816    1.93647
  1   310     -0.66952    1.90788
  1   311     -0.53797    1.69502
  1   312     -0.43470    1.32856


Fermi level: -0.36645

No gap

Forces in eV/Ang:
  0 Cu    0.00021    0.00218    0.02292
  1 Cu    0.04158    0.00231    0.00504
  2 Cu    0.00122   -0.00574    0.00862
  3 Cu   -0.00107   -0.01823    0.01452
  4 Cu    0.00004   -0.01761   -0.00539
  5 Cu   -0.00583    0.00089    0.00062
  6 Cu    0.00161    0.00534   -0.06157
  7 Cu   -0.01092   -0.00672   -0.01969
  8 Cu   -0.02443    0.01407   -0.02385
  9 Cu   -0.02053    0.03226    0.00236
 10 Cu    0.00315   -0.00661    0.00579
 11 Cu    0.02846   -0.00386   -0.01769
 12 Cu   -0.00172    0.02735    0.02049
 13 Cu   -0.04415   -0.00755    0.00156
 14 Cu    0.01204    0.00569    0.05356
 15 Cu    0.00445   -0.00029   -0.04925
 16 Cu   -0.01562    0.02579   -0.00389
 17 Cu    0.00029    0.02864   -0.01758
 18 Cu   -0.03203    0.01600    0.02492
 19 Cu   -0.00083   -0.00217   -0.00428
 20 Cu    0.00658    0.00916    0.05529
 21 Cu    0.00187   -0.01176    0.02663
 22 Cu   -0.01267    0.00349   -0.00420
 23 Cu   -0.00489   -0.00257   -0.04641
 24 Cu    0.00494    0.00279    0.04600
 25 Cu   -0.00697    0.01168    0.00117
 26 Cu    0.00353   -0.00924   -0.02832
 27 Cu   -0.00629   -0.00860   -0.05589
 28 Cu    0.00088    0.00219    0.00968
 29 Cu   -0.03332    0.00795   -0.02306
 30 Cu    0.03255   -0.00769    0.02297
 31 Cu   -0.00016   -0.02858    0.01703
 32 Cu    0.01588   -0.02566    0.00447
 33 Cu   -0.00362    0.00982    0.02819
 34 Cu    0.00700   -0.01149   -0.00181
 35 Cu   -0.00423    0.00028    0.04818
 36 Cu   -0.01226   -0.00538   -0.05485
 37 Cu    0.01269   -0.00329    0.00360
 38 Cu   -0.00182    0.01182   -0.02677
 39 Cu    0.04488    0.00795   -0.00138
 40 Cu    0.00183   -0.02751   -0.02111
 41 Cu    0.03218   -0.01621   -0.02485
 42 Cu   -0.02778    0.00399    0.01746
 43 Cu    0.01132    0.00713    0.02024
 44 Cu   -0.00193   -0.00544    0.06124
 45 Cu   -0.00335    0.00675   -0.00673
 46 Cu   -0.00028    0.01753    0.00417
 47 Cu    0.00119    0.01827   -0.01578
 48 Cu    0.02008   -0.03220   -0.00138
 49 Cu   -0.04235   -0.00250   -0.00489
 50 Cu   -0.00040   -0.00274   -0.02129
 51 Cu    0.02412   -0.01319    0.02367
 52 Cu    0.00583   -0.00083   -0.00114
 53 Cu   -0.00132    0.00583   -0.00743
 54 Cl   -0.01036    0.00757    0.04252
 55 Cl    0.01045   -0.00739   -0.04153
 56 Cl   -0.00199   -0.01281    0.04941
 57 Cl    0.00220    0.01284   -0.04819

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.835134    1.823026    9.958504    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.611642    0.528134   11.804930    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191533    0.524610   11.803081    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881509    1.845309   13.677801    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573979    0.542939   15.565659    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194747    0.520196   15.543021    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.896409    1.840742   17.407031    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.530663    0.517983   19.286924    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.232053    0.506850   19.282957    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574919    3.153674   11.807929    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569945    3.147187   15.549379    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.554225    3.202709   19.277237    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.108428    1.810570   10.029301    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.769436    0.519754   11.806608    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113612    1.818612   13.670470    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808121    0.510334   15.579565    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.119004    1.847360   17.440317    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.802242    0.503656   19.221475    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.539988    1.810184    9.966014    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498431    4.449274    9.969209    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201701    3.149103   11.843622    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799643    3.151381   11.820865    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507807    1.821469   13.702565    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501253    4.453483   13.706507    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190020    3.140805   15.543576    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.816258    3.128297   15.547942    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.490914    1.842285   17.431624    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489574    4.445103   17.406877    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192817    3.144974   19.280927    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.830384    3.086662   19.277285    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.861069    4.507325    9.974270    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.889096    7.090441   10.028586    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.572277    5.747061   11.810361    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200325    5.751996   11.819048    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874894    4.465986   13.702228    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883037    7.083973   13.671319    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577618    5.775561   15.580375    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183473    5.772685   15.547577    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.891631    4.442766   17.429780    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.922116    7.074341   17.443969    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582867    5.783543   19.220795    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151421    5.783997   19.285230    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.137119    4.391324    9.974143    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.160574    7.076107    9.963978    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.794890    5.753457   11.843511    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121319    4.447127   13.700901    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117315    7.051313   13.685001    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809672    5.748900   15.572746    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116313    4.440284   17.442743    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.079484    7.066200   17.445627    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.856212    5.771170   19.292001    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.459382    7.087243    9.968486    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496480    7.074106   13.707152    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499759    7.069683   17.447479    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.577103    4.547858   21.002097    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.114467    3.045900    8.248591    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.789297    1.761727   20.999054    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.902159    5.831990    8.251773    ( 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 04:37:33 -4235.298566  -3.29
iter:   2 04:38:25 -4235.196057  -3.82  -2.72
iter:   3 04:39:12 -4235.193679c -4.64  -3.31
iter:   4 04:40:12 -4235.193035c -5.56  -3.52
iter:   5 04:41:00 -4235.192196c -5.17  -3.60
iter:   6 04:41:48 -4235.191966c -5.95  -3.91
iter:   7 04:42:40 -4235.191996c -5.91  -3.99
iter:   8 04:43:39 -4235.191978c -6.91  -4.18c
iter:   9 04:44:44 -4235.191951c -6.26  -4.33c
iter:  10 04:45:33 -4235.191955c -7.27  -4.51c
iter:  11 04:46:36 -4235.191943c -7.42c -4.52c

Converged after 11 iterations.

Dipole moment: (-14.190177, -27.491910, -0.000060) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +418.697953
Potential:     -460.679412
External:        +0.000000
XC:            -4192.025086
Entropy (-ST):   -0.585334
Local:           -0.892731
--------------------------
Free energy:   -4235.484610
Extrapolated:  -4235.191943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.73339    1.94735
  0   310     -0.59226    1.80038
  0   311     -0.48214    1.49982
  0   312     -0.31712    0.73073

  1   309     -0.71535    1.93727
  1   310     -0.67484    1.90739
  1   311     -0.54403    1.69549
  1   312     -0.44214    1.33553


Fermi level: -0.37233

No gap

Forces in eV/Ang:
  0 Cu   -0.00272    0.00319    0.01671
  1 Cu    0.01771    0.00493    0.00011
  2 Cu   -0.00201   -0.00178    0.00745
  3 Cu   -0.00049   -0.00658    0.00848
  4 Cu    0.00146   -0.01068    0.00213
  5 Cu   -0.00238    0.00082   -0.00039
  6 Cu    0.00307    0.00880   -0.03087
  7 Cu   -0.00690    0.00041   -0.00945
  8 Cu   -0.01613    0.01134   -0.02083
  9 Cu   -0.01037    0.01393    0.00336
 10 Cu    0.00166   -0.00164    0.00190
 11 Cu    0.01652   -0.00664   -0.01560
 12 Cu   -0.00512    0.00922    0.02333
 13 Cu   -0.01646   -0.00281   -0.00105
 14 Cu    0.00814    0.00408    0.02332
 15 Cu   -0.00024   -0.00004   -0.01729
 16 Cu   -0.00992    0.01341   -0.00160
 17 Cu   -0.00555    0.01030   -0.01915
 18 Cu   -0.02014    0.01305    0.02291
 19 Cu    0.00091    0.00031    0.01087
 20 Cu    0.00257    0.00845    0.03333
 21 Cu   -0.00370   -0.00753    0.01332
 22 Cu   -0.00993    0.00660    0.00206
 23 Cu   -0.00499   -0.00352   -0.01770
 24 Cu    0.00491    0.00363    0.01962
 25 Cu   -0.00606    0.01272   -0.00213
 26 Cu   -0.00348   -0.00467   -0.01343
 27 Cu   -0.00252   -0.00808   -0.03232
 28 Cu   -0.00090   -0.00018   -0.00769
 29 Cu   -0.01878    0.00770   -0.02125
 30 Cu    0.01858   -0.00792    0.02161
 31 Cu    0.00562   -0.01025    0.01998
 32 Cu    0.01011   -0.01343    0.00244
 33 Cu    0.00334    0.00508    0.01412
 34 Cu    0.00620   -0.01263    0.00386
 35 Cu    0.00038    0.00011    0.01858
 36 Cu   -0.00826   -0.00388   -0.02221
 37 Cu    0.00995   -0.00637   -0.00034
 38 Cu    0.00385    0.00760   -0.01267
 39 Cu    0.01644    0.00291    0.00138
 40 Cu    0.00519   -0.00925   -0.02251
 41 Cu    0.01992   -0.01285   -0.02237
 42 Cu   -0.01642    0.00705    0.01592
 43 Cu    0.00694   -0.00032    0.01032
 44 Cu   -0.00319   -0.00866    0.03188
 45 Cu   -0.00186    0.00177   -0.00018
 46 Cu   -0.00151    0.01069   -0.00082
 47 Cu    0.00054    0.00687   -0.00730
 48 Cu    0.00998   -0.01360   -0.00240
 49 Cu   -0.01772   -0.00496    0.00035
 50 Cu    0.00295   -0.00313   -0.01513
 51 Cu    0.01628   -0.01098    0.02121
 52 Cu    0.00230   -0.00079    0.00222
 53 Cu    0.00205    0.00180   -0.00591
 54 Cl    0.00778    0.02673    0.00757
 55 Cl   -0.00755   -0.02645   -0.00879
 56 Cl   -0.02361   -0.03519    0.00567
 57 Cl    0.02339    0.03496   -0.00696

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.831754    1.825250    9.966565    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.615255    0.528932   11.809617    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191675    0.523041   11.808636    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881919    1.843426   13.682007    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574829    0.541191   15.562173    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193670    0.520827   15.540567    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.894509    1.840266   17.394564    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.525898    0.519393   19.281667    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.226080    0.512724   19.275738    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.570645    3.157464   11.812497    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571127    3.146631   15.547687    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.561378    3.202783   19.271140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.105054    1.812275   10.034641    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.765149    0.517457   11.810780    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115542    1.820274   13.681370    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808212    0.509975   15.568816    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116007    1.849718   17.435703    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.799194    0.505759   19.217406    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.532695    1.816224    9.974259    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498874    4.449678    9.981951    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.200439    3.149110   11.856188    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.801328    3.147361   11.829671    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505288    1.822372   13.704008    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500242    4.452748   13.701835    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191028    3.141626   15.548455    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814598    3.130274   15.546033    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.492713    1.838081   17.422408    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490870    4.445247   17.394402    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192366    3.144644   19.269153    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.822464    3.087361   19.269193    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.868904    4.506598    9.982608    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.892183    7.088357   10.032651    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575318    5.744797   11.815239    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198496    5.756353   11.828386    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876555    4.464082   13.704297    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882973    7.084380   13.682212    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575634    5.773992   15.569580    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185998    5.771857   15.546287    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.889953    4.446840   17.421084    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.926516    7.076697   17.439921    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.586253    5.781830   19.215449    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.158698    5.778034   19.277256    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.130026    4.391356    9.980440    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.165366    7.074759    9.969475    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.796729    5.753970   11.856097    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120072    4.447766   13.702753    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116428    7.053074   13.688575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809270    5.750854   15.568633    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120471    4.436516   17.438496    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.075752    7.065451   17.441067    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.859637    5.768965   19.284385    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.465392    7.081517    9.975918    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497545    7.073520   13.709805    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499612    7.071316   17.442323    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.585953    4.564496   21.002294    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.105668    3.029342    8.248311    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.773018    1.741392   21.000546    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.918433    5.852308    8.250255    ( 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 04:47:56 -4236.082192  -2.40
iter:   2 04:48:43 -4235.221424  -2.90  -2.25
iter:   3 04:49:30 -4235.205783  -3.72  -2.89
iter:   4 04:50:28 -4235.203136c -4.86  -3.15
iter:   5 04:51:25 -4235.199306c -4.44  -3.20
iter:   6 04:52:24 -4235.198468c -5.26  -3.52
iter:   7 04:53:26 -4235.198286c -5.24  -3.58
iter:   8 04:54:18 -4235.198252c -6.16  -3.78
iter:   9 04:55:05 -4235.198154c -5.51  -3.91
iter:  10 04:55:51 -4235.198177c -6.49  -4.09c
iter:  11 04:56:38 -4235.198104c -6.63  -4.10c
iter:  12 04:57:32 -4235.198068c -7.37  -4.19c
iter:  13 04:58:22 -4235.198035c -6.89  -4.25c
iter:  14 04:59:22 -4235.198027c -7.57c -4.44c

Converged after 14 iterations.

Dipole moment: (-14.117888, -27.492319, 0.001292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +419.500453
Potential:     -461.298333
External:        +0.000000
XC:            -4192.235913
Entropy (-ST):   -0.584985
Local:           -0.871743
--------------------------
Free energy:   -4235.490520
Extrapolated:  -4235.198027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.73983    1.94651
  0   310     -0.59953    1.79894
  0   311     -0.48353    1.47436
  0   312     -0.33287    0.76676

  1   309     -0.72476    1.93808
  1   310     -0.68587    1.90998
  1   311     -0.54864    1.68646
  1   312     -0.44808    1.32607


Fermi level: -0.38039

No gap

Forces in eV/Ang:
  0 Cu   -0.00322   -0.00771    0.00767
  1 Cu   -0.01392    0.00985    0.00188
  2 Cu   -0.00419    0.00466    0.00064
  3 Cu   -0.00801    0.00232    0.00307
  4 Cu   -0.00596   -0.00658    0.01460
  5 Cu    0.00776   -0.00296   -0.00041
  6 Cu   -0.00094    0.01209    0.00715
  7 Cu   -0.00366   -0.00961   -0.00441
  8 Cu   -0.00588   -0.00147   -0.01112
  9 Cu    0.00478   -0.00856    0.00749
 10 Cu   -0.00699    0.00392   -0.00104
 11 Cu   -0.00785   -0.01330   -0.00740
 12 Cu   -0.01063   -0.00557    0.02294
 13 Cu    0.01841    0.00228    0.00570
 14 Cu   -0.00053   -0.00618   -0.02468
 15 Cu   -0.00424   -0.00215    0.03147
 16 Cu   -0.00136   -0.00301   -0.00743
 17 Cu   -0.01420   -0.00396   -0.02269
 18 Cu   -0.00621    0.00006    0.01151
 19 Cu    0.00019    0.00074    0.00199
 20 Cu   -0.00773    0.00416   -0.00499
 21 Cu   -0.01065   -0.00281    0.00030
 22 Cu    0.00340    0.00507    0.00806
 23 Cu   -0.00218   -0.00243    0.02454
 24 Cu    0.00191    0.00237   -0.02475
 25 Cu    0.00340    0.00941   -0.00872
 26 Cu   -0.01207    0.00181    0.00129
 27 Cu    0.00697   -0.00457    0.00495
 28 Cu   -0.00020   -0.00048   -0.00285
 29 Cu    0.00654    0.01129   -0.01089
 30 Cu   -0.00670   -0.01147    0.00912
 31 Cu    0.01395    0.00401    0.02284
 32 Cu    0.00139    0.00302    0.00706
 33 Cu    0.01123   -0.00084   -0.00080
 34 Cu   -0.00330   -0.00938    0.00876
 35 Cu    0.00413    0.00232   -0.03227
 36 Cu    0.00053    0.00625    0.02419
 37 Cu   -0.00347   -0.00485   -0.00798
 38 Cu    0.01146    0.00206    0.00006
 39 Cu   -0.01828   -0.00201   -0.00581
 40 Cu    0.01084    0.00590   -0.02257
 41 Cu    0.00578   -0.00007   -0.01235
 42 Cu    0.00779    0.01354    0.00606
 43 Cu    0.00360    0.00979    0.00456
 44 Cu    0.00164   -0.01125   -0.00765
 45 Cu    0.00704   -0.00391    0.00078
 46 Cu    0.00610    0.00708   -0.01497
 47 Cu    0.00804   -0.00203   -0.00336
 48 Cu   -0.00479    0.00883   -0.00780
 49 Cu    0.01369   -0.01005   -0.00161
 50 Cu    0.00353    0.00811   -0.00700
 51 Cu    0.00616    0.00186    0.01004
 52 Cu   -0.00786    0.00319    0.00030
 53 Cu    0.00439   -0.00466   -0.00068
 54 Cl   -0.00380    0.01217    0.00084
 55 Cl    0.00362   -0.01231    0.00298
 56 Cl   -0.00741   -0.01583    0.00003
 57 Cl    0.00764    0.01605    0.00341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.830585    1.824606    9.968821    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.614437    0.529976   11.810811    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191355    0.523209   11.809698    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881157    1.843321   13.682926    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574312    0.540370   15.562855    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194291    0.520609   15.540132    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893978    1.841221   17.393147    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.524444    0.518402   19.280121    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.224736    0.513360   19.273440    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.570396    3.157237   11.814118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570591    3.146918   15.547293    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.561528    3.201834   19.269310    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.103381    1.811992   10.037461    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.766218    0.517236   11.812261    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115715    1.819873   13.680719    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807857    0.509659   15.569989    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115418    1.849726   17.434003    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.797262    0.505702   19.214764    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.531120    1.817014    9.976761    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498927    4.449800    9.984804    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.199403    3.149388   11.857708    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.800678    3.146449   11.831333    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505377    1.822848   13.704903    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499940    4.452444   13.703452    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191305    3.141941   15.546785    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814791    3.131279   15.544952    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.491955    1.837537   17.420806    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.491835    4.444951   17.392853    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192310    3.144560   19.266350    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.822032    3.088271   19.266741    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.869300    4.505676    9.984917    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.894095    7.088422   10.035273    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575917    5.744810   11.816931    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199165    5.757022   11.830038    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876368    4.463094   13.705347    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883319    7.084721   13.680930    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575451    5.774415   15.570152    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185903    5.771413   15.545365    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890685    4.447683   17.419459    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.925492    7.076957   17.438444    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.587949    5.782144   19.212631    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.160235    5.777250   19.274708    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.129884    4.392339    9.982162    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.166822    7.075783    9.971063    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.797322    5.753105   11.857447    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120605    4.447494   13.703082    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116951    7.053951   13.687814    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810037    5.750994   15.567649    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.120703    4.436766   17.436886    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.076514    7.064396   17.439913    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.860839    5.769646   19.282249    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.466763    7.080950    9.978137    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496915    7.073771   13.710199    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499949    7.071161   17.441296    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.587171    4.568541   21.002744    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.104436    3.025292    8.248290    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.769471    1.736411   21.001359    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.922013    5.857317    8.249848    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:00:58 -4235.241400  -3.71
iter:   2 05:01:53 -4235.201761  -4.20  -2.91
iter:   3 05:02:52 -4235.200697c -4.98  -3.49
iter:   4 05:03:38 -4235.199853c -5.86  -3.66
iter:   5 05:04:30 -4235.199414c -5.46  -3.78
iter:   6 05:05:19 -4235.199309c -6.22  -4.06c
iter:   7 05:06:10 -4235.199327c -6.28  -4.20c
iter:   8 05:06:57 -4235.199316c -7.52c -4.40c

Converged after 8 iterations.

Dipole moment: (-14.114464, -27.492030, 0.000297) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2481378.197003)

Kinetic:       +420.009462
Potential:     -461.706424
External:        +0.000000
XC:            -4192.335845
Entropy (-ST):   -0.585111
Local:           -0.873954
--------------------------
Free energy:   -4235.491872
Extrapolated:  -4235.199316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   309     -0.74187    1.94623
  0   310     -0.60114    1.79715
  0   311     -0.48543    1.47167
  0   312     -0.33656    0.77194

  1   309     -0.72688    1.93780
  1   310     -0.68922    1.91062
  1   311     -0.55111    1.68612
  1   312     -0.45083    1.32676


Fermi level: -0.38299

No gap

Forces in eV/Ang:
  0 Cu    0.00212   -0.00222   -0.00226
  1 Cu   -0.00088    0.00178   -0.00464
  2 Cu   -0.00100    0.00256   -0.00068
  3 Cu    0.00001   -0.00047    0.00139
  4 Cu    0.00150   -0.00138    0.01133
  5 Cu   -0.00139   -0.00211    0.00185
  6 Cu   -0.00030    0.00515    0.01765
  7 Cu    0.00227   -0.00355    0.00044
  8 Cu   -0.00721    0.00096   -0.00395
  9 Cu    0.00597   -0.00435   -0.00484
 10 Cu   -0.00194   -0.00076    0.00358
 11 Cu   -0.00829   -0.00981   -0.00106
 12 Cu   -0.00844    0.00429    0.00738
 13 Cu    0.00281    0.00324   -0.00287
 14 Cu   -0.00379   -0.00276   -0.01264
 15 Cu   -0.00319    0.00338    0.01784
 16 Cu    0.00382   -0.00193    0.00394
 17 Cu   -0.00988    0.00431   -0.00827
 18 Cu   -0.00437    0.00148    0.00415
 19 Cu    0.00008    0.00016   -0.00234
 20 Cu   -0.00241    0.00255   -0.01419
 21 Cu   -0.01246    0.01019   -0.01336
 22 Cu   -0.00092    0.00032    0.00243
 23 Cu    0.00092    0.00264    0.01333
 24 Cu   -0.00091   -0.00256   -0.01311
 25 Cu    0.00097    0.00128   -0.00182
 26 Cu   -0.01367    0.01062    0.01359
 27 Cu    0.00263   -0.00217    0.01524
 28 Cu   -0.00014    0.00007    0.00271
 29 Cu    0.00778    0.00761   -0.00136
 30 Cu   -0.00776   -0.00724    0.00132
 31 Cu    0.01004   -0.00416    0.00966
 32 Cu   -0.00375    0.00146   -0.00431
 33 Cu    0.01388   -0.01094   -0.01367
 34 Cu   -0.00088   -0.00121    0.00251
 35 Cu    0.00313   -0.00334   -0.01702
 36 Cu    0.00385    0.00281    0.01332
 37 Cu    0.00086   -0.00006   -0.00172
 38 Cu    0.01227   -0.00982    0.01338
 39 Cu   -0.00344   -0.00315    0.00248
 40 Cu    0.00842   -0.00421   -0.00587
 41 Cu    0.00463   -0.00149   -0.00362
 42 Cu    0.00814    0.00956    0.00134
 43 Cu   -0.00195    0.00399    0.00063
 44 Cu    0.00001   -0.00532   -0.01674
 45 Cu    0.00180    0.00094   -0.00288
 46 Cu   -0.00152    0.00145   -0.01057
 47 Cu   -0.00001    0.00067   -0.00092
 48 Cu   -0.00599    0.00498    0.00437
 49 Cu    0.00155   -0.00181    0.00438
 50 Cu   -0.00239    0.00213    0.00379
 51 Cu    0.00677   -0.00066    0.00443
 52 Cu    0.00147    0.00199   -0.00118
 53 Cu    0.00103   -0.00257    0.00078
 54 Cl   -0.00622    0.00890   -0.00828
 55 Cl    0.00619   -0.00897    0.00894
 56 Cl   -0.00779   -0.01343   -0.01172
 57 Cl    0.00783    0.01367    0.01210

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.366    54.366   0.6% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    225.879   225.879   2.4% ||
Hamiltonian:                               140.823     0.231   0.0% |
 Atomic:                                     1.394     0.103   0.0% |
  XC Correction:                             1.291     1.291   0.0% |
 Calculate atomic Hamiltonians:             19.504    19.504   0.2% |
 Communicate:                                5.902     5.902   0.1% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.075     0.075   0.0% |
 XC 3D grid:                               113.714    13.207   0.1% |
  VdW-DF integral:                         100.507     2.410   0.0% |
   Convolution:                              3.754     3.754   0.0% |
   FFT:                                      1.764     1.764   0.0% |
   gather:                                  60.041    60.041   0.6% |
   hmm1:                                     1.136     1.136   0.0% |
   hmm2:                                     2.569     2.569   0.0% |
   iFFT:                                     2.028     2.028   0.0% |
   potential:                               23.790     0.282   0.0% |
    collect:                                 3.824     3.824   0.0% |
    p1:                                      8.869     8.869   0.1% |
    p2:                                      3.771     3.771   0.0% |
    sum:                                     7.044     7.044   0.1% |
   splines:                                  3.015     3.015   0.0% |
LCAO initialization:                       206.188     0.485   0.0% |
 LCAO eigensolver:                          12.198     0.001   0.0% |
  Blacs Orbital Layouts:                     0.492     0.001   0.0% |
   General diagonalize:                      0.482     0.482   0.0% |
   Redistribute coefs:                       0.006     0.006   0.0% |
   Send coefs to domains:                    0.003     0.003   0.0% |
  Calculate projections:                     0.006     0.006   0.0% |
  Distribute overlap matrix:                11.453     0.001   0.0% |
   Scalapack redistribute:                   0.009     0.009   0.0% |
   blocked summation:                       11.443    11.443   0.1% |
  Potential matrix:                          0.110     0.110   0.0% |
  SparseAtomicCorrection:                    0.017     0.017   0.0% |
  Sum over cells:                            0.118     0.118   0.0% |
 LCAO to grid:                             191.152   191.152   2.0% ||
 Set positions (LCAO WFS):                   2.353     0.015   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.326     0.326   0.0% |
  Scalapack redistribute:                    0.031     0.031   0.0% |
  blocked summation:                         1.845     1.845   0.0% |
  mktci:                                     0.133     0.133   0.0% |
PWDescriptor:                                0.958     0.958   0.0% |
Redistribute:                                0.011     0.011   0.0% |
SCF-cycle:                                8764.241   541.933   5.7% |-|
 Davidson:                                5921.029  1443.070  15.2% |-----|
  Apply H:                                 637.642   625.410   6.6% |--|
   HMM T:                                   12.231    12.231   0.1% |
  Subspace diag:                          1044.500     0.036   0.0% |
   calc_h_matrix:                          793.665   153.134   1.6% ||
    Apply H:                               640.531   628.051   6.6% |--|
     HMM T:                                 12.480    12.480   0.1% |
   diagonalize:                             30.966    30.966   0.3% |
   rotate_psi:                             219.833   219.833   2.3% ||
  calc. matrices:                         2210.206   965.145  10.2% |---|
   Apply H:                               1245.061  1221.280  12.9% |----|
    HMM T:                                  23.781    23.781   0.3% |
  diagonalize:                             185.204   185.204   2.0% ||
  rotate_psi:                              400.408   400.408   4.2% |-|
 Density:                                  751.690     0.007   0.0% |
  Atomic density matrices:                   3.540     3.540   0.0% |
  Mix:                                     357.408   357.408   3.8% |-|
  Multipole moments:                         0.155     0.155   0.0% |
  Pseudo density:                          390.580   390.573   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                             1512.112     3.025   0.0% |
  Atomic:                                   22.980     3.392   0.0% |
   XC Correction:                           19.588    19.588   0.2% |
  Calculate atomic Hamiltonians:           293.292   293.292   3.1% ||
  Communicate:                              61.538    61.538   0.6% |
  Poisson:                                   0.909     0.909   0.0% |
  XC 3D grid:                             1130.368   154.974   1.6% ||
   VdW-DF integral:                        975.395    33.949   0.4% |
    Convolution:                            52.850    52.850   0.6% |
    FFT:                                    27.224    27.224   0.3% |
    gather:                                457.047   457.047   4.8% |-|
    hmm1:                                   17.565    17.565   0.2% |
    hmm2:                                   40.301    40.301   0.4% |
    iFFT:                                   27.888    27.888   0.3% |
    potential:                             318.568     4.007   0.0% |
     collect:                               51.065    51.065   0.5% |
     p1:                                   133.772   133.772   1.4% ||
     p2:                                    56.320    56.320   0.6% |
     sum:                                   73.405    73.405   0.8% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                            37.476     0.004   0.0% |
  calc_s_matrix:                             4.708     4.708   0.0% |
  inverse-cholesky:                          1.634     1.634   0.0% |
  projections:                              23.977    23.977   0.3% |
  rotate_psi_s:                              7.153     7.153   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      92.927    92.927   1.0% |
-------------------------------------------------------------------
Total:                                              9485.394 100.0%

Memory usage: 1.34 GiB
Date: Sun Oct  9 05:07:17 2022
