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

User:   thorkong@node028.cluster
Date:   Sun Oct  9 03:38:32 2022
Arch:   x86_64
Pid:    25337
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: -2506488.095795

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: 252.55 MiB
  Calculator: 850.54 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: 790.66 MiB
      Arrays psit_nG: 372.15 MiB
      Eigensolver: 399.71 MiB
      Projections: 1.55 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: 60
Number of atomic orbitals: 888
Number of bands in calculation: 386
Number of valence electrons: 636
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                     
                                     
                                     
                                     
               Cl                    
                                     
                   Cl                
           Cl    Cu     Cu           
                                     
         Cu    Cu    CCu    Cu       
                                     
       Cu    CCu    Cu    Cu         
           Cu    CCu    Cu           
               Cu    Cu              
         Cu    Cu     Cu    Cu       
       Cu    Cu     Cu    Cu         
              Cu    Cu               
           Cu    CCu    Cu           
         Cu    Cu    CCu    Cu       
                                     
       Cu    CCu    Cu    Cu         
                                     
           Cu     Cu    Cu           
                Cl                   
                                     
                    Cl               
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.863519    1.840011    9.991728    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.579324    0.534354   11.850156    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.184374    0.525687   11.860351    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882461    1.837170   13.709346    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572422    0.532109   15.568002    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.202176    0.523608   15.542225    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888250    1.836302   17.389485    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.595774    0.567943   19.236024    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.216874    0.489539   19.243299    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.566878    3.135556   11.850108    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564229    3.138692   15.548586    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.548088    3.178122   19.244307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.126713    1.824361    9.995451    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.801978    0.510486   11.848349    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114105    1.825225   13.700462    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802320    0.523060   15.545277    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.099116    1.848191   17.405290    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.811926    0.525159   19.265189    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.498396    1.836597   10.047498    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.507409    4.479749   10.015709    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191691    3.149782   11.854672    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.815905    3.145432   11.860848    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.503656    1.836258   13.687359    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489146    4.457980   13.689522    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.202143    3.135981   15.561257    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807559    3.148158   15.542083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.513829    1.820188   17.409258    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499597    4.444191   17.396159    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.183988    3.113988   19.235276    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.803919    3.150161   19.264545    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.887418    4.443937    9.986607    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.879479    7.068771    9.986018    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.592168    5.745799   11.845433    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.177649    5.773761   11.841299    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883764    4.445890   13.708528    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889066    7.070870   13.705351    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577218    5.768832   15.550185    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187643    5.757741   15.563404    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.875466    4.448614   17.389843    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889383    7.083460   17.402560    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564604    5.769607   19.255623    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.192999    5.757320   19.203525    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.143348    4.415671   10.006467    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.095603    7.025914   10.015029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.803080    5.757661   11.861296    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.127154    4.455304   13.702006    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118835    7.061923   13.682824    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808823    5.756800   15.541256    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124524    4.458416   17.400558    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.111988    7.059589   17.400477    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.827919    5.753907   19.259406    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.474562    7.104322   10.007388    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489084    7.070434   13.708397    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.506942    7.068226   17.390250    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.384416    4.491397   21.436146    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.306910    3.102441    7.814867    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.901793    1.855965   21.415332    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.789761    5.737712    7.835638    ( 0.0000,  0.0000,  0.0000)
  58 Cl     2.025490    7.064701   21.423196    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.665969    0.528994    7.827893    ( 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 03:45:06 -4418.373594
iter:   2 03:46:15 -4352.195504  -0.18  -0.94
iter:   3 03:47:08 -4321.243240  -1.06  -1.21
iter:   4 03:48:18 -4313.471524  -1.89  -1.34
iter:   5 03:49:23 -4308.490931  -1.44  -1.43
iter:   6 03:50:19 -4312.660496  -1.47  -1.60
iter:   7 03:51:13 -4310.868313  -1.78  -1.74
iter:   8 03:52:02 -4308.921354  -2.48  -1.90
iter:   9 03:52:55 -4308.422778  -3.43  -2.04
iter:  10 03:53:47 -4307.274043  -2.06  -2.06
iter:  11 03:54:47 -4307.289946  -2.63  -2.29
iter:  12 03:55:49 -4307.114439c -3.44  -2.52
iter:  13 03:56:42 -4307.088858c -3.75  -2.68
iter:  14 03:57:37 -4307.075886c -4.41  -2.86
iter:  15 03:58:36 -4307.076728c -3.94  -2.90
iter:  16 03:59:25 -4307.063570c -4.38  -3.08
iter:  17 04:00:30 -4307.062424c -5.34  -3.33
iter:  18 04:01:20 -4307.061660c -5.37  -3.41
iter:  19 04:02:22 -4307.061491c -4.76  -3.47
iter:  20 04:03:16 -4307.061242c -5.73  -3.85
iter:  21 04:04:15 -4307.060820c -6.01  -3.97
iter:  22 04:05:21 -4307.060593c -5.70  -4.01c
iter:  23 04:06:14 -4307.060556c -6.40  -4.08c
iter:  24 04:07:32 -4307.060568c -6.47  -4.21c
iter:  25 04:08:53 -4307.060560c -6.73  -4.26c
iter:  26 04:10:11 -4307.060604c -6.50  -4.32c
iter:  27 04:11:04 -4307.060576c -6.62  -4.47c
iter:  28 04:11:59 -4307.060581c -7.43c -4.69c

Converged after 28 iterations.

Dipole moment: (-0.949929, -32.718182, 0.000511) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +411.051112
Potential:     -456.650535
External:        +0.000000
XC:            -4260.294680
Entropy (-ST):   -0.598840
Local:           -0.867059
--------------------------
Free energy:   -4307.360001
Extrapolated:  -4307.060581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.49025    1.92505
  0   317     -1.37443    1.77940
  0   318     -1.17164    1.02989
  0   319     -1.12338    0.79169

  1   316     -1.43496    1.87322
  1   317     -1.39636    1.81891
  1   318     -1.34287    1.70943
  1   319     -1.25585    1.42268


Fermi level: -1.16566

No gap

Forces in eV/Ang:
  0 Cu    0.14758    0.10024   -0.26952
  1 Cu    0.01296   -0.03566   -0.23220
  2 Cu    0.00847    0.00179   -0.15167
  3 Cu   -0.00381    0.00825    0.01170
  4 Cu    0.00822    0.00332   -0.05684
  5 Cu   -0.01747   -0.00898   -0.09698
  6 Cu    0.01049   -0.01659    0.07807
  7 Cu   -0.04412   -0.11918    0.71693
  8 Cu   -0.11344    0.16039    0.27811
  9 Cu    0.00038    0.01175   -0.21044
 10 Cu    0.03261    0.03407   -0.04343
 11 Cu    0.15269   -0.13677    0.27231
 12 Cu   -0.12122   -0.08558   -0.25327
 13 Cu   -0.04707    0.01465   -0.04632
 14 Cu    0.01784   -0.00323    0.04941
 15 Cu    0.00732   -0.00147   -0.01834
 16 Cu    0.01225    0.00415    0.16639
 17 Cu    0.11001   -0.05648    0.26031
 18 Cu   -0.02168   -0.02572   -0.82044
 19 Cu    0.01546   -0.05800   -0.72553
 20 Cu    0.04706    0.01377   -0.07500
 21 Cu   -0.02365   -0.02263   -0.15742
 22 Cu   -0.01905   -0.00593    0.10225
 23 Cu    0.02624    0.01623    0.06458
 24 Cu   -0.02623   -0.01574   -0.06600
 25 Cu   -0.00442   -0.00233   -0.06888
 26 Cu   -0.01551    0.00651    0.17671
 27 Cu   -0.04679   -0.01366    0.07470
 28 Cu   -0.01575    0.05827    0.72284
 29 Cu   -0.09992    0.04886    0.25664
 30 Cu    0.10024   -0.04925   -0.25842
 31 Cu   -0.11072    0.05728   -0.26230
 32 Cu   -0.01213   -0.00405   -0.16503
 33 Cu    0.01524   -0.00633   -0.17494
 34 Cu    0.00451    0.00233    0.06767
 35 Cu   -0.00742    0.00201    0.01695
 36 Cu   -0.01773    0.00301   -0.05080
 37 Cu    0.01889    0.00615   -0.10343
 38 Cu    0.02344    0.02253    0.15826
 39 Cu    0.04675   -0.01419    0.04622
 40 Cu    0.12070    0.08528    0.25050
 41 Cu    0.02143    0.02570    0.82051
 42 Cu   -0.15328    0.13746   -0.27536
 43 Cu    0.04415    0.11942   -0.71973
 44 Cu   -0.01053    0.01681   -0.07841
 45 Cu   -0.03285   -0.03381    0.04215
 46 Cu   -0.00812   -0.00329    0.05545
 47 Cu    0.00376   -0.00800   -0.01290
 48 Cu   -0.00076   -0.01137    0.21184
 49 Cu   -0.01283    0.03576    0.23346
 50 Cu   -0.14727   -0.09964    0.26684
 51 Cu    0.11403   -0.16087   -0.28096
 52 Cu    0.01737    0.00895    0.09584
 53 Cu   -0.00849   -0.00160    0.15275
 54 Cl    0.44322   -0.05286   -1.56215
 55 Cl   -0.44166    0.05234    1.56094
 56 Cl   -0.03260    0.00265   -1.53947
 57 Cl    0.03250   -0.00276    1.53831
 58 Cl   -0.44474    0.06904   -1.55621
 59 Cl    0.44329   -0.06836    1.55496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.878277    1.850035    9.964776    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.580620    0.530788   11.826936    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185221    0.525866   11.845184    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882080    1.837995   13.710516    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573244    0.532441   15.562318    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200429    0.522710   15.532527    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.889299    1.834643   17.397292    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.591362    0.556025   19.307717    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.205530    0.505578   19.271110    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.566916    3.136731   11.829064    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567490    3.142099   15.544243    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.563357    3.164445   19.271538    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.114591    1.815803    9.970124    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.797271    0.511951   11.843717    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115889    1.824902   13.705403    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803052    0.522913   15.543443    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.100341    1.848606   17.421929    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.822927    0.519511   19.291220    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.496228    1.834025    9.965454    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.508955    4.473949    9.943156    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.196397    3.151159   11.847172    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813540    3.143169   11.845106    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501751    1.835665   13.697584    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491770    4.459603   13.695980    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199520    3.134407   15.554657    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807117    3.147925   15.535195    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.512278    1.820839   17.426929    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494918    4.442825   17.403629    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.182413    3.119815   19.307560    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.793927    3.155047   19.290209    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.897442    4.439012    9.960765    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.868407    7.074499    9.959788    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.590955    5.745394   11.828930    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.179173    5.773128   11.823805    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884215    4.446123   13.715295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888324    7.071071   13.707046    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575445    5.769133   15.545105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189532    5.758356   15.553061    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.877810    4.450867   17.405669    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.894058    7.082041   17.407182    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576674    5.778135   19.280673    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195142    5.759890   19.285576    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.128020    4.429417    9.978931    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100018    7.037856    9.943056    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.802027    5.759342   11.853455    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.123869    4.451923   13.706221    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118023    7.061594   13.688369    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809199    5.756000   15.539966    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124448    4.457279   17.421742    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.110705    7.063165   17.423823    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.813192    5.743943   19.286090    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.485965    7.088235    9.979292    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490821    7.071329   13.717981    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.506093    7.068066   17.405525    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.428738    4.486111   21.279931    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.262744    3.107675    7.970961    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.898533    1.856230   21.261385    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.793011    5.737436    7.989469    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.981016    7.071605   21.267575    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.710298    0.522158    7.983389    ( 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 04:13:34 -4343.110972  -1.11
iter:   2 04:14:35 -4312.846380  -1.04  -1.31
iter:   3 04:16:04 -4309.172706  -2.46  -1.99
iter:   4 04:17:11 -4308.963350  -3.23  -2.29
iter:   5 04:18:12 -4309.121563c -3.10  -2.37
iter:   6 04:19:14 -4308.747576  -2.83  -2.39
iter:   7 04:20:25 -4308.740985  -4.04  -2.94
iter:   8 04:21:20 -4308.737510c -3.92  -2.97
iter:   9 04:22:24 -4308.737918c -4.17  -3.10
iter:  10 04:23:14 -4308.733935c -4.57  -3.31
iter:  11 04:24:20 -4308.734520c -4.43  -3.32
iter:  12 04:25:23 -4308.733361c -5.01  -3.57
iter:  13 04:26:35 -4308.732089c -5.50  -3.59
iter:  14 04:27:33 -4308.732108c -5.94  -3.77
iter:  15 04:28:31 -4308.732076c -5.81  -3.84
iter:  16 04:29:24 -4308.732067c -6.82  -4.15c
iter:  17 04:30:15 -4308.731994c -6.33  -4.21c
iter:  18 04:31:12 -4308.731996c -6.70  -4.43c
iter:  19 04:32:05 -4308.731995c -6.94  -4.40c
iter:  20 04:32:58 -4308.732007c -7.35  -4.49c
iter:  21 04:33:46 -4308.732001c -7.42c -4.63c

Converged after 21 iterations.

Dipole moment: (-1.491080, -32.833175, -0.000660) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +416.607519
Potential:     -461.291012
External:        +0.000000
XC:            -4262.830483
Entropy (-ST):   -0.589277
Local:           -0.923388
--------------------------
Free energy:   -4309.026640
Extrapolated:  -4308.732001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -1.12753    1.94383
  0   317     -0.98757    1.79029
  0   318     -0.78836    1.07597
  0   319     -0.72391    0.75872

  1   316     -1.05253    1.88470
  1   317     -1.00093    1.81407
  1   318     -0.95296    1.71586
  1   319     -0.85235    1.37657


Fermi level: -0.77314

No gap

Forces in eV/Ang:
  0 Cu    0.00493   -0.03606   -0.10627
  1 Cu    0.03524   -0.02088   -0.20587
  2 Cu    0.04985    0.01027   -0.17824
  3 Cu   -0.01502    0.00603   -0.08677
  4 Cu    0.00484    0.01410    0.03456
  5 Cu   -0.00288   -0.01091    0.02990
  6 Cu    0.00437   -0.01252    0.10944
  7 Cu   -0.02903   -0.07886    0.30180
  8 Cu    0.00338    0.02144    0.10411
  9 Cu   -0.03048    0.00625   -0.19787
 10 Cu    0.00694    0.01987    0.05242
 11 Cu    0.01408   -0.01719    0.09344
 12 Cu    0.00861    0.04435   -0.09479
 13 Cu   -0.09932    0.02373   -0.07838
 14 Cu    0.01753   -0.00360   -0.05219
 15 Cu   -0.00092   -0.00566    0.06989
 16 Cu    0.02315   -0.00845    0.16944
 17 Cu   -0.01923    0.05029    0.10497
 18 Cu   -0.01123   -0.00844   -0.34852
 19 Cu   -0.00404   -0.05550   -0.30828
 20 Cu    0.10566   -0.00009   -0.09765
 21 Cu   -0.06205   -0.02379   -0.18288
 22 Cu   -0.00540   -0.00157   -0.00349
 23 Cu    0.01434    0.00887   -0.03654
 24 Cu   -0.01436   -0.00860    0.03613
 25 Cu    0.00714   -0.00201    0.04791
 26 Cu   -0.02340    0.02035    0.17310
 27 Cu   -0.10543    0.00029    0.09806
 28 Cu    0.00360    0.05573    0.30894
 29 Cu    0.02367   -0.05906    0.10592
 30 Cu   -0.02373    0.05904   -0.10255
 31 Cu    0.01936   -0.05009   -0.10191
 32 Cu   -0.02321    0.00853   -0.16934
 33 Cu    0.02323   -0.01997   -0.17266
 34 Cu   -0.00706    0.00202   -0.04784
 35 Cu    0.00073    0.00604   -0.06992
 36 Cu   -0.01759    0.00362    0.05204
 37 Cu    0.00532    0.00180    0.00312
 38 Cu    0.06193    0.02406    0.18285
 39 Cu    0.09896   -0.02354    0.07866
 40 Cu   -0.00831   -0.04427    0.09851
 41 Cu    0.01102    0.00852    0.35106
 42 Cu   -0.01406    0.01760   -0.08978
 43 Cu    0.02922    0.07920   -0.30123
 44 Cu   -0.00433    0.01272   -0.10985
 45 Cu   -0.00720   -0.01964   -0.05224
 46 Cu   -0.00488   -0.01397   -0.03472
 47 Cu    0.01504   -0.00574    0.08677
 48 Cu    0.02992   -0.00606    0.19753
 49 Cu   -0.03484    0.02124    0.20585
 50 Cu   -0.00565    0.03624    0.10966
 51 Cu   -0.00401   -0.02104   -0.10010
 52 Cu    0.00294    0.01104   -0.02963
 53 Cu   -0.04998   -0.01013    0.17843
 54 Cl    0.34621   -0.02248   -1.02627
 55 Cl   -0.34607    0.02253    1.02442
 56 Cl   -0.03781    0.00317   -0.98949
 57 Cl    0.03783   -0.00321    0.98725
 58 Cl   -0.35211    0.03693   -1.00851
 59 Cl    0.35206   -0.03698    1.00657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.896444    1.862376    9.931598    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582215    0.526398   11.798352    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.186264    0.526085   11.826514    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881611    1.839012   13.711957    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574256    0.532850   15.555320    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198278    0.521605   15.520588    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890590    1.832602   17.406902    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.585932    0.541353   19.395973    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191565    0.525322   19.305346    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.566963    3.138177   11.803158    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571504    3.146293   15.538896    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.582152    3.147609   19.305059    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.099669    1.805268    9.938947    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791477    0.513753   11.838015    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118084    1.824504   13.711485    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803952    0.522732   15.541186    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.101848    1.849116   17.442411    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.836469    0.512558   19.323266    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.493558    1.830858    9.864457    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.510859    4.466809    9.853841    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.202189    3.152855   11.837940    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810628    3.140383   11.825727    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499405    1.834936   13.710172    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495001    4.461602   13.703930    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196290    3.132470   15.546533    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806574    3.147638   15.526716    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.510369    1.821640   17.448682    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489157    4.441144   17.412825    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.180473    3.126989   19.396544    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.781626    3.161062   19.321801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.909783    4.432949    9.928953    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.854778    7.081549    9.927498    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589462    5.744894   11.808615    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181049    5.772349   11.802270    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884771    4.446410   13.723625    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887410    7.071318   13.709132    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573261    5.769503   15.538852    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191857    5.759112   15.540328    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880695    4.453640   17.425150    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.899813    7.080293   17.412872    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.591531    5.788633   19.311509    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197780    5.763053   19.386582    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.109151    4.446338    9.945034    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.105452    7.052556    9.854457    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.800731    5.761412   11.843802    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119824    4.447761   13.711410    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117024    7.061190   13.695194    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809662    5.755015   15.538378    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.124354    4.455879   17.447820    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109125    7.067568   17.452563    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.795062    5.731678   19.318938    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.500002    7.068432    9.944706    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492958    7.072430   13.729780    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.505047    7.067870   17.424330    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.483299    4.479604   21.087627    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.208374    3.114117    8.163116    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.894519    1.856556   21.071873    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.797013    5.737097    8.178839    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.926268    7.080104   21.076003    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.764868    0.513743    8.174807    ( 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 04:35:20 -4350.942184  -0.93
iter:   2 04:36:14 -4312.819985  -1.01  -1.31
iter:   3 04:37:36 -4310.181160  -2.40  -2.03
iter:   4 04:39:08 -4309.808760  -2.71  -2.20
iter:   5 04:40:09 -4309.755021  -2.77  -2.30
iter:   6 04:40:59 -4309.512366c -2.69  -2.37
iter:   7 04:41:53 -4309.424304  -3.47  -2.61
iter:   8 04:42:46 -4309.414836c -3.22  -2.80
iter:   9 04:43:46 -4309.405916c -4.29  -3.02
iter:  10 04:44:46 -4309.400121c -3.70  -3.10
iter:  11 04:45:38 -4309.400049c -4.90  -3.23
iter:  12 04:46:41 -4309.394828c -4.87  -3.30
iter:  13 04:47:40 -4309.392135c -4.71  -3.36
iter:  14 04:48:44 -4309.392555c -4.86  -3.47
iter:  15 04:49:44 -4309.391776c -5.88  -3.59
iter:  16 04:50:57 -4309.391661c -4.84  -3.65
iter:  17 04:51:58 -4309.391363c -6.33  -3.91
iter:  18 04:52:49 -4309.391198c -6.02  -4.01c
iter:  19 04:53:51 -4309.391195c -6.61  -4.06c
iter:  20 04:55:11 -4309.391179c -6.10  -4.10c
iter:  21 04:56:19 -4309.391163c -7.11  -4.50c
iter:  22 04:57:15 -4309.391135c -6.75  -4.55c
iter:  23 04:58:08 -4309.391137c -8.14c -4.77c

Converged after 23 iterations.

Dipole moment: (-2.626543, -32.949312, -0.000481) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +434.919751
Potential:     -475.591375
External:        +0.000000
XC:            -4267.474305
Entropy (-ST):   -0.581652
Local:           -0.954383
--------------------------
Free energy:   -4309.681963
Extrapolated:  -4309.391137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.65694    1.95601
  0   317     -0.50500    1.81364
  0   318     -0.30273    1.12570
  0   319     -0.22222    0.73063

  1   316     -0.56559    1.89383
  1   317     -0.49251    1.79144
  1   318     -0.45171    1.70202
  1   319     -0.33456    1.27800


Fermi level: -0.27746

No gap

Forces in eV/Ang:
  0 Cu   -0.24584   -0.28217    0.17847
  1 Cu    0.06492   -0.00246   -0.17132
  2 Cu    0.07873    0.01554   -0.18363
  3 Cu   -0.02866    0.00472   -0.20380
  4 Cu   -0.00069    0.02804    0.14268
  5 Cu    0.01397   -0.01158    0.17962
  6 Cu   -0.00137   -0.00569    0.08619
  7 Cu   -0.00370   -0.02964   -0.36970
  8 Cu    0.20745   -0.20926   -0.18000
  9 Cu   -0.07215   -0.00272   -0.17846
 10 Cu   -0.02648   -0.00007    0.16123
 11 Cu   -0.22281    0.19198   -0.20094
 12 Cu    0.23326    0.27676    0.17126
 13 Cu   -0.13718    0.02462   -0.06905
 14 Cu    0.01567   -0.00669   -0.16976
 15 Cu   -0.00977   -0.01291    0.17430
 16 Cu    0.02077   -0.01356    0.15777
 17 Cu   -0.25454    0.26617   -0.17378
 18 Cu    0.00442    0.01228    0.37339
 19 Cu   -0.05403   -0.07969    0.36380
 20 Cu    0.15037   -0.01003   -0.07604
 21 Cu   -0.08393   -0.01866   -0.18617
 22 Cu    0.01264    0.00194   -0.12879
 23 Cu   -0.00125    0.00136   -0.15998
 24 Cu    0.00129   -0.00134    0.16030
 25 Cu    0.02245   -0.00050    0.18660
 26 Cu   -0.01662    0.02402    0.15463
 27 Cu   -0.15054    0.01030    0.07538
 28 Cu    0.05348    0.07996   -0.36351
 29 Cu    0.24278   -0.27449   -0.16365
 30 Cu   -0.24306    0.27498    0.16216
 31 Cu    0.25566   -0.26686    0.17232
 32 Cu   -0.02108    0.01369   -0.15991
 33 Cu    0.01668   -0.02352   -0.15727
 34 Cu   -0.02241    0.00058   -0.18547
 35 Cu    0.00945    0.01312   -0.17343
 36 Cu   -0.01595    0.00700    0.17050
 37 Cu   -0.01266   -0.00168    0.12906
 38 Cu    0.08414    0.01931    0.18517
 39 Cu    0.13719   -0.02455    0.06806
 40 Cu   -0.23235   -0.27606   -0.17099
 41 Cu   -0.00450   -0.01208   -0.37333
 42 Cu    0.22352   -0.19217    0.20321
 43 Cu    0.00376    0.03017    0.37018
 44 Cu    0.00148    0.00588   -0.08776
 45 Cu    0.02614    0.00026   -0.16030
 46 Cu    0.00053   -0.02786   -0.14221
 47 Cu    0.02882   -0.00445    0.20457
 48 Cu    0.07175    0.00276    0.17550
 49 Cu   -0.06457    0.00291    0.16812
 50 Cu    0.24436    0.28172   -0.17927
 51 Cu   -0.20909    0.21064    0.18256
 52 Cu   -0.01375    0.01180   -0.17803
 53 Cu   -0.07917   -0.01556    0.18256
 54 Cl    0.26645   -0.00907    0.02783
 55 Cl   -0.26665    0.00919   -0.02939
 56 Cl   -0.05608   -0.01351    0.07561
 57 Cl    0.05608    0.01353   -0.07825
 58 Cl   -0.29377   -0.00270    0.06200
 59 Cl    0.29398    0.00275   -0.06389

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                    
                                    
                                    
                                    
              Cl                    
                   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                   
                    Cl              
                                    
                                    
                                    
                                    

Positions:
   0 Cu     1.874692    1.837382    9.947326    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.587979    0.526166   11.783064    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193251    0.527465   11.810165    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879067    1.839434   13.693882    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574198    0.535339   15.567956    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199510    0.520575   15.536486    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890472    1.832091   17.414579    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.585586    0.538677   19.363452    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.209925    0.506820   19.289486    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560562    3.137940   11.787245    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569167    3.146300   15.553182    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.562445    3.164588   19.287338    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.120316    1.829787    9.954042    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.779290    0.515943   11.831872    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119481    1.823909   13.696445    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803088    0.521586   15.556642    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.103696    1.847914   17.456471    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.813931    0.536149   19.307950    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.493942    1.831938    9.897265    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.506072    4.459718    9.885835    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.215547    3.151970   11.831165    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803173    3.138718   11.809151    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500519    1.835106   13.698786    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494900    4.461729   13.689763    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196394    3.132345   15.560728    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808563    3.147592   15.543244    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.508889    1.823774   17.462468    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.475784    4.442052   17.419541    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.185212    3.134105   19.364574    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.803125    3.136729   19.307382    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.888258    4.457325    9.943240    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.877415    7.057898    9.942684    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.587588    5.746108   11.794366    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.182535    5.770260   11.788250    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882784    4.446462   13.707198    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888245    7.072483   13.693753    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571839    5.770125   15.553958    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190741    5.758965   15.551737    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.888169    4.455361   17.441639    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.912002    7.078110   17.418927    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.570966    5.764176   19.296436    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197390    5.761991   19.353779    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.128921    4.429343    9.962955    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.105803    7.055279    9.887019    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.800858    5.761939   11.835986    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122131    4.447771   13.697206    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117067    7.058717   13.682600    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812220    5.754617   15.556522    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130719    4.456119   17.463472    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.103392    7.067840   17.467568    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.816683    5.756632   19.303137    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.481497    7.087056    9.960793    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491746    7.073480   13.714023    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498020    7.066489   17.440584    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.507107    4.478779   21.089494    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.184549    3.114953    8.161111    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.889532    1.855358   21.077986    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.802001    5.738296    8.172490    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.900035    7.079891   21.080902    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.791119    0.513961    8.169739    ( 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 04:59:42 -4311.503996  -1.72
iter:   2 05:00:35 -4310.011517  -2.67  -2.12
iter:   3 05:01:29 -4309.792123  -3.07  -2.36
iter:   4 05:02:23 -4309.709167c -2.68  -2.49
iter:   5 05:03:43 -4309.677229c -3.93  -2.81
iter:   6 05:04:40 -4309.647557c -3.41  -2.91
iter:   7 05:05:53 -4309.661165c -4.10  -3.19
iter:   8 05:07:09 -4309.641568c -4.38  -3.33
iter:   9 05:08:13 -4309.637232c -4.19  -3.47
iter:  10 05:09:21 -4309.637116c -4.84  -3.57
iter:  11 05:10:14 -4309.636810c -5.79  -3.81
iter:  12 05:11:14 -4309.636846c -6.52  -3.93
iter:  13 05:12:15 -4309.636450c -6.03  -3.97
iter:  14 05:13:09 -4309.636274c -5.91  -4.02c
iter:  15 05:14:25 -4309.636204c -6.91  -4.29c
iter:  16 05:15:19 -4309.636163c -5.98  -4.34c
iter:  17 05:16:14 -4309.636128c -7.14  -4.52c
iter:  18 05:17:05 -4309.636122c -7.18  -4.64c
iter:  19 05:18:33 -4309.636121c -8.37c -4.70c

Converged after 19 iterations.

Dipole moment: (-3.310851, -32.931706, -0.000154) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +432.290664
Potential:     -473.664802
External:        +0.000000
XC:            -4267.018188
Entropy (-ST):   -0.582063
Local:           -0.952763
--------------------------
Free energy:   -4309.927153
Extrapolated:  -4309.636121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.73274    1.95536
  0   317     -0.58366    1.81590
  0   318     -0.38281    1.13929
  0   319     -0.29115    0.69222

  1   316     -0.64711    1.89798
  1   317     -0.57136    1.79429
  1   318     -0.53361    1.71347
  1   319     -0.41848    1.30819


Fermi level: -0.35477

No gap

Forces in eV/Ang:
  0 Cu   -0.08442   -0.08208    0.04810
  1 Cu   -0.00157   -0.00239   -0.03950
  2 Cu    0.03577    0.00719   -0.07750
  3 Cu   -0.00539    0.00819   -0.09795
  4 Cu    0.00717    0.02222    0.04155
  5 Cu   -0.00162   -0.01212    0.06578
  6 Cu    0.00324   -0.00001    0.06203
  7 Cu   -0.00615   -0.00014   -0.17001
  8 Cu    0.05802   -0.05562   -0.03549
  9 Cu   -0.00513   -0.00096   -0.04605
 10 Cu   -0.00638    0.00995    0.06480
 11 Cu   -0.06370    0.05033   -0.04934
 12 Cu    0.07673    0.07987    0.04018
 13 Cu   -0.03111    0.01150   -0.05998
 14 Cu   -0.00081   -0.00344   -0.07973
 15 Cu   -0.00175   -0.01026    0.08480
 16 Cu    0.01809   -0.02892    0.04726
 17 Cu   -0.10471    0.06355   -0.04940
 18 Cu    0.00365   -0.00156    0.15767
 19 Cu   -0.01591   -0.01166    0.16690
 20 Cu    0.03316   -0.00718   -0.06144
 21 Cu   -0.03354   -0.00520   -0.07896
 22 Cu    0.00559   -0.00133   -0.01192
 23 Cu    0.01159    0.01083   -0.04476
 24 Cu   -0.01160   -0.01059    0.04600
 25 Cu    0.01569    0.00566    0.08781
 26 Cu   -0.01801    0.03045    0.04411
 27 Cu   -0.03333    0.00746    0.06156
 28 Cu    0.01586    0.01227   -0.16455
 29 Cu    0.10754   -0.06941   -0.04707
 30 Cu   -0.10782    0.06974    0.04709
 31 Cu    0.10456   -0.06338    0.04936
 32 Cu   -0.01803    0.02913   -0.04912
 33 Cu    0.01778   -0.03019   -0.04591
 34 Cu   -0.01587   -0.00545   -0.08734
 35 Cu    0.00163    0.01044   -0.08367
 36 Cu    0.00080    0.00372    0.08079
 37 Cu   -0.00562    0.00150    0.01275
 38 Cu    0.03347    0.00557    0.07842
 39 Cu    0.03128   -0.01156    0.05977
 40 Cu   -0.07669   -0.07946   -0.03817
 41 Cu   -0.00378    0.00187   -0.15729
 42 Cu    0.06372   -0.05001    0.05272
 43 Cu    0.00590    0.00040    0.17235
 44 Cu   -0.00328    0.00025   -0.06213
 45 Cu    0.00629   -0.00978   -0.06352
 46 Cu   -0.00733   -0.02201   -0.03995
 47 Cu    0.00526   -0.00800    0.09913
 48 Cu    0.00509    0.00101    0.04386
 49 Cu    0.00165    0.00279    0.03764
 50 Cu    0.08404    0.08243   -0.04726
 51 Cu   -0.05834    0.05607    0.03891
 52 Cu    0.00168    0.01236   -0.06526
 53 Cu   -0.03594   -0.00704    0.07702
 54 Cl    0.24274    0.00460   -0.15780
 55 Cl   -0.24289   -0.00454    0.15644
 56 Cl   -0.04350   -0.00373   -0.13522
 57 Cl    0.04347    0.00373    0.13375
 58 Cl   -0.26365   -0.01276   -0.14621
 59 Cl    0.26373    0.01270    0.14492

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                     
                                     
                                     
                                     
               Cl                    
                                     
                    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                    
                                     
                    Cl               
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.854240    1.814944    9.956850    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.590542    0.524982   11.765354    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.202309    0.529277   11.787407    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.876989    1.841107   13.670231    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575492    0.540103   15.579188    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199456    0.517982   15.552304    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891148    1.831539   17.429544    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.583579    0.535143   19.335462    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.225264    0.492721   19.282110    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.556894    3.137908   11.768621    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567732    3.148575   15.569169    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.546354    3.177614   19.276782    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.139545    1.851941    9.962321    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.767922    0.519061   11.818538    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120318    1.823026   13.677824    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802563    0.519389   15.576872    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.107681    1.842784   17.473609    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.789117    0.555818   19.298221    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494280    1.831665    9.921370    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.501670    4.453548    9.912920    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.227767    3.150684   11.816755    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.793972    3.136696   11.785943    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501547    1.834851   13.693786    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497242    4.463853   13.677482    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194055    3.130271   15.573196    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811899    3.148442   15.563452    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505016    1.829774   17.479175    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.463533    4.443397   17.433937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.189576    3.140389   19.337828    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.828131    3.115635   19.298356    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.863202    4.478486    9.952174    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.902235    7.038245    9.952311    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.583602    5.751279   11.776870    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.186367    5.764327   11.771183    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879423    4.445649   13.687086    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888736    7.074728   13.673712    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570991    5.771063   15.572751    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189705    5.759262   15.556860    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897361    4.457467   17.464736    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.923393    7.074992   17.432186    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.551768    5.742111   19.288440    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197021    5.762322   19.329739    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.145032    4.416376    9.974086    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.107773    7.058881    9.915352    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.800179    5.762542   11.820936    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.123534    4.445536   13.681438    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115744    7.053994   13.671617    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.814281    5.752992   15.580370    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.134358    4.456169   17.481653    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.100858    7.069108   17.484877    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837021    5.779119   19.293664    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.466054    7.101272    9.968768    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491816    7.076120   13.698328    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.488917    7.064706   17.463244    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.565582    4.478127   21.034376    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.126073    3.115609    8.215923    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.879644    1.854274   21.028851    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.811882    5.739378    8.221262    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.837070    7.079078   21.029124    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.854076    0.514779    8.221209    ( 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 05:20:30 -4316.683116  -1.44
iter:   2 05:21:37 -4310.004509  -2.08  -1.82
iter:   3 05:22:27 -4309.854141  -2.99  -2.44
iter:   4 05:23:22 -4309.831634c -3.30  -2.59
iter:   5 05:24:19 -4309.775127c -3.49  -2.70
iter:   6 05:25:24 -4309.760494c -4.41  -3.02
iter:   7 05:26:28 -4309.767937c -3.54  -3.13
iter:   8 05:27:28 -4309.750817c -4.36  -3.30
iter:   9 05:28:34 -4309.750985c -5.34  -3.55
iter:  10 05:29:33 -4309.750563c -6.01  -3.66
iter:  11 05:30:33 -4309.749758c -5.54  -3.74
iter:  12 05:31:32 -4309.749658c -5.10  -3.91
iter:  13 05:32:32 -4309.749553c -6.83  -4.04c
iter:  14 05:33:36 -4309.749365c -5.77  -4.07c
iter:  15 05:34:35 -4309.749350c -6.85  -4.23c
iter:  16 05:35:41 -4309.749337c -7.39  -4.37c
iter:  17 05:36:32 -4309.749332c -7.51c -4.44c

Converged after 17 iterations.

Dipole moment: (-4.939740, -32.872949, 0.000042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.025279
Potential:     -478.277688
External:        +0.000000
XC:            -4268.288752
Entropy (-ST):   -0.581150
Local:           -0.917597
--------------------------
Free energy:   -4310.039907
Extrapolated:  -4309.749332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.68136    1.95063
  0   317     -0.54665    1.82256
  0   318     -0.34793    1.16944
  0   319     -0.24023    0.64830

  1   316     -0.61118    1.90284
  1   317     -0.53015    1.79401
  1   318     -0.49657    1.72318
  1   319     -0.37704    1.30646


Fermi level: -0.31371

No gap

Forces in eV/Ang:
  0 Cu    0.02913    0.04026   -0.01803
  1 Cu   -0.04188   -0.00271    0.10369
  2 Cu   -0.02876   -0.00410    0.06760
  3 Cu    0.01749    0.00578    0.00178
  4 Cu    0.00797    0.00932   -0.03289
  5 Cu   -0.01622   -0.00937   -0.01906
  6 Cu    0.00510    0.00531   -0.02498
  7 Cu   -0.01213    0.02462   -0.08801
  8 Cu   -0.05332    0.04066    0.03711
  9 Cu    0.03577    0.00367    0.09830
 10 Cu    0.01033    0.00864   -0.02001
 11 Cu    0.05119   -0.03729    0.03444
 12 Cu   -0.03593   -0.04332   -0.03383
 13 Cu    0.06346   -0.00019    0.01801
 14 Cu   -0.02211    0.00256    0.01024
 15 Cu    0.01064   -0.00588   -0.00339
 16 Cu   -0.00023   -0.02544   -0.07999
 17 Cu    0.00158   -0.05926    0.01325
 18 Cu    0.00270   -0.00833    0.05569
 19 Cu   -0.00379    0.03279    0.07935
 20 Cu   -0.06964   -0.00638    0.02270
 21 Cu    0.03502    0.00850    0.06829
 22 Cu    0.00480   -0.00387    0.05491
 23 Cu    0.01566    0.00472    0.03406
 24 Cu   -0.01592   -0.00419   -0.03142
 25 Cu    0.00541    0.00555   -0.00063
 26 Cu   -0.00171    0.01750   -0.07960
 27 Cu    0.06993    0.00659   -0.02045
 28 Cu    0.00427   -0.03198   -0.08309
 29 Cu    0.00339    0.05888    0.01068
 30 Cu   -0.00235   -0.05983   -0.00971
 31 Cu   -0.00254    0.06030   -0.01247
 32 Cu    0.00066    0.02599    0.08095
 33 Cu    0.00087   -0.01749    0.08089
 34 Cu   -0.00578   -0.00524    0.00265
 35 Cu   -0.01046    0.00606    0.00626
 36 Cu    0.02249   -0.00231   -0.00766
 37 Cu   -0.00477    0.00401   -0.05255
 38 Cu   -0.03565   -0.00859   -0.06765
 39 Cu   -0.06375    0.00003   -0.01570
 40 Cu    0.03444    0.04262    0.03502
 41 Cu   -0.00277    0.00874   -0.06022
 42 Cu   -0.05246    0.03849   -0.03375
 43 Cu    0.01153   -0.02459    0.08379
 44 Cu   -0.00512   -0.00515    0.02837
 45 Cu   -0.00997   -0.00852    0.02291
 46 Cu   -0.00797   -0.00932    0.03550
 47 Cu   -0.01809   -0.00551    0.00135
 48 Cu   -0.03519   -0.00361   -0.09653
 49 Cu    0.04130    0.00324   -0.10138
 50 Cu   -0.02780   -0.03906    0.01918
 51 Cu    0.05498   -0.04168   -0.03603
 52 Cu    0.01588    0.00967    0.02039
 53 Cu    0.02937    0.00482   -0.06703
 54 Cl    0.16769    0.01535   -0.02792
 55 Cl   -0.16798   -0.01521    0.02543
 56 Cl   -0.03178    0.00147   -0.02099
 57 Cl    0.03185   -0.00142    0.01972
 58 Cl   -0.18981   -0.03186   -0.03503
 59 Cl    0.18994    0.03182    0.03269

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                     
                                     
                                     
                                     
               Cl                    
                                     
                    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                    
                                     
                    Cl               
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.852601    1.813879    9.957672    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.586989    0.524508   11.772623    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.201056    0.529203   11.790122    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878343    1.841976   13.665628    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576498    0.541945   15.578358    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197833    0.516550   15.553849    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891768    1.831982   17.429492    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.581976    0.537022   19.319375    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.223333    0.493438   19.283581    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559593    3.138279   11.775143    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568430    3.149788   15.570471    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.547835    3.176974   19.277382    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.140196    1.852596    9.961231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.772032    0.519659   11.818218    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118200    1.823131   13.675082    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803555    0.518370   15.580602    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.108333    1.839314   17.468655    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.783895    0.554377   19.296901    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494643    1.830846    9.933504    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500211    4.455529    9.927904    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.223223    3.149753   11.816730    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795822    3.137177   11.788652    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502301    1.834421   13.697875    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499202    4.464629   13.678146    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192066    3.129559   15.572841    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813093    3.149132   15.567576    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.504208    1.832600   17.474188    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.468104    4.444360   17.434197    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.191077    3.138513   19.322480    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.833796    3.116782   19.296942    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.857640    4.477248    9.953666    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.907365    7.039794    9.953687    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.582994    5.754814   11.781864    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187080    5.761514   11.776242    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878186    4.444998   13.683203    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887757    7.075775   13.670322    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573146    5.770994   15.575798    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188952    5.759714   15.553042    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.895445    4.456992   17.462073    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.919254    7.074378   17.432737    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.550969    5.741397   19.289692    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196646    5.763194   19.317124    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.143423    4.417150    9.973647    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.109307    7.057018    9.931028    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.799558    5.762126   11.821328    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122869    4.444343   13.680483    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114733    7.052160   13.672762    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812863    5.752161   15.585341    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.131713    4.455806   17.475242    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.104355    7.069653   17.477779    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.838775    5.780314   19.292961    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.468136    7.100473    9.967506    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.493407    7.077592   13.696958    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.490225    7.064861   17.460569    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.593366    4.479585   21.024440    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.098257    3.114168    8.225540    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.874488    1.854172   21.020850    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.817044    5.739486    8.229056    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.806103    7.075558   21.019156    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.885057    0.518296    8.230869    ( 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 05:38:04 -4309.826168  -3.02
iter:   2 05:39:08 -4309.790941  -4.03  -2.91
iter:   3 05:40:18 -4309.787048c -4.72  -3.15
iter:   4 05:41:12 -4309.783105c -5.25  -3.21
iter:   5 05:42:04 -4309.781820c -4.19  -3.29
iter:   6 05:42:54 -4309.780005c -5.24  -3.73
iter:   7 05:44:05 -4309.780094c -5.47  -3.85
iter:   8 05:44:54 -4309.780187c -6.28  -3.96
iter:   9 05:45:49 -4309.780013c -5.97  -4.07c
iter:  10 05:46:51 -4309.779987c -6.97  -4.30c
iter:  11 05:48:07 -4309.779947c -6.94  -4.35c
iter:  12 05:49:06 -4309.779932c -7.50c -4.45c

Converged after 12 iterations.

Dipole moment: (-5.692671, -32.831006, 0.001269) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +438.565272
Potential:     -478.653866
External:        +0.000000
XC:            -4268.496418
Entropy (-ST):   -0.581550
Local:           -0.904146
--------------------------
Free energy:   -4310.070706
Extrapolated:  -4309.779932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.67594    1.94990
  0   317     -0.54277    1.82262
  0   318     -0.34401    1.16941
  0   319     -0.23762    0.65401

  1   316     -0.60675    1.90236
  1   317     -0.52779    1.79686
  1   318     -0.49440    1.72732
  1   319     -0.37269    1.30452


Fermi level: -0.30980

No gap

Forces in eV/Ang:
  0 Cu    0.02496    0.02814   -0.00695
  1 Cu   -0.01067   -0.00142    0.06216
  2 Cu   -0.02655   -0.00721    0.07175
  3 Cu    0.00959    0.00176    0.04346
  4 Cu    0.00122    0.00136   -0.04615
  5 Cu   -0.00938   -0.00047   -0.04399
  6 Cu    0.00161    0.00365   -0.05648
  7 Cu   -0.02064    0.01197   -0.04227
  8 Cu   -0.04845    0.03180    0.01459
  9 Cu    0.00329    0.00413    0.05949
 10 Cu    0.00728   -0.00159   -0.05243
 11 Cu    0.04747   -0.02765    0.01734
 12 Cu   -0.02800   -0.02905   -0.01938
 13 Cu    0.03704    0.00083    0.04511
 14 Cu   -0.01218    0.00483    0.04956
 15 Cu    0.00896   -0.00290   -0.04360
 16 Cu   -0.01247    0.00064   -0.06298
 17 Cu    0.00816   -0.03936    0.00631
 18 Cu   -0.00103   -0.00447    0.02239
 19 Cu   -0.01021    0.02062    0.03567
 20 Cu   -0.03958   -0.00447    0.04834
 21 Cu    0.03073    0.00554    0.07119
 22 Cu    0.00298   -0.00390    0.04602
 23 Cu    0.00647   -0.00548    0.04094
 24 Cu   -0.00680    0.00565   -0.04094
 25 Cu    0.00104    0.00058   -0.03884
 26 Cu    0.01307   -0.00620   -0.06148
 27 Cu    0.03961    0.00469   -0.04908
 28 Cu    0.01043   -0.02022   -0.03837
 29 Cu   -0.00794    0.04188    0.00487
 30 Cu    0.00831   -0.04196   -0.00489
 31 Cu   -0.00823    0.03967   -0.00640
 32 Cu    0.01237   -0.00009    0.06355
 33 Cu   -0.01323    0.00608    0.06227
 34 Cu   -0.00125   -0.00013    0.03918
 35 Cu   -0.00887    0.00290    0.04389
 36 Cu    0.01225   -0.00454   -0.04907
 37 Cu   -0.00309    0.00414   -0.04675
 38 Cu   -0.03126   -0.00570   -0.07141
 39 Cu   -0.03719   -0.00062   -0.04580
 40 Cu    0.02744    0.02918    0.01927
 41 Cu    0.00095    0.00480   -0.02489
 42 Cu   -0.04778    0.02790   -0.01758
 43 Cu    0.02033   -0.01169    0.03962
 44 Cu   -0.00168   -0.00342    0.05659
 45 Cu   -0.00699    0.00167    0.05204
 46 Cu   -0.00100   -0.00121    0.04601
 47 Cu   -0.00976   -0.00163   -0.04292
 48 Cu   -0.00291   -0.00380   -0.05783
 49 Cu    0.01022    0.00152   -0.06066
 50 Cu   -0.02454   -0.02799    0.00724
 51 Cu    0.04890   -0.03178   -0.01460
 52 Cu    0.00891    0.00080    0.04340
 53 Cu    0.02707    0.00779   -0.07194
 54 Cl    0.11708    0.01450    0.00663
 55 Cl   -0.11759   -0.01438   -0.00374
 56 Cl   -0.02873    0.00290    0.00856
 57 Cl    0.02872   -0.00280   -0.00525
 58 Cl   -0.14087   -0.03270    0.00064
 59 Cl    0.14122    0.03279    0.00236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.850256    1.812355    9.958849    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581908    0.523831   11.783020    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.199264    0.529097   11.794006    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.880278    1.843219   13.659045    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577937    0.544579   15.577171    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195512    0.514501   15.556057    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892655    1.832614   17.429419    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.579684    0.539711   19.296363    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.220570    0.494464   19.285686    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.563453    3.138809   11.784472    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569427    3.151521   15.572333    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.549953    3.176058   19.278241    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141127    1.853533    9.959673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.777912    0.520515   11.817761    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115169    1.823281   13.671159    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804974    0.516912   15.585939    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109265    1.834351   17.461569    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.776426    0.552314   19.295014    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.495162    1.829674    9.950861    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.498124    4.458362    9.949337    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.216724    3.148421   11.816693    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798467    3.137866   11.792527    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.503380    1.833806   13.703724    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502005    4.465740   13.679095    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189222    3.128540   15.572335    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814800    3.150118   15.573474    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503052    1.836643   17.467055    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.474641    4.445737   17.434569    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193224    3.135828   19.300527    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.841899    3.118423   19.294919    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.849685    4.475477    9.955800    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.914704    7.042009    9.955656    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.582123    5.759870   11.789008    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188100    5.757492   11.783479    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876418    4.444067   13.677648    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886356    7.077273   13.665471    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576229    5.770896   15.580157    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187876    5.760362   15.547580    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892703    4.456313   17.458265    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.913334    7.073501   17.433524    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.549826    5.740377   19.291482    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196109    5.764442   19.299080    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.141122    4.418258    9.973020    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.111501    7.054354    9.953450    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.798670    5.761531   11.821887    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121917    4.442638   13.679116    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113287    7.049536   13.674400    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810836    5.750972   15.592451    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.127930    4.455287   17.466072    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109357    7.070433   17.467627    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.841283    5.782023   19.291956    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.471115    7.099330    9.965702    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495682    7.079698   13.694997    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492097    7.065083   17.456742    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.633107    4.481671   21.010227    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.058470    3.112106    8.239295    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.867113    1.854026   21.009405    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.824429    5.739640    8.240204    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.761809    7.070524   21.004898    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.929372    0.523326    8.244686    ( 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 05:50:44 -4309.884304  -2.72
iter:   2 05:51:44 -4309.816266  -3.76  -2.77
iter:   3 05:52:41 -4309.811398c -4.49  -3.03
iter:   4 05:53:36 -4309.807715c -4.95  -3.08
iter:   5 05:54:26 -4309.804653c -3.92  -3.14
iter:   6 05:55:24 -4309.801140c -4.94  -3.59
iter:   7 05:56:20 -4309.801244c -5.18  -3.70
iter:   8 05:57:14 -4309.801411c -6.01  -3.81
iter:   9 05:58:24 -4309.801062c -5.61  -3.91
iter:  10 05:59:53 -4309.801023c -6.68  -4.19c
iter:  11 06:01:01 -4309.800971c -6.91  -4.23c
iter:  12 06:01:59 -4309.800945c -6.98  -4.30c
iter:  13 06:02:49 -4309.800920c -6.85  -4.38c
iter:  14 06:03:44 -4309.800915c -7.52c -4.74c

Converged after 14 iterations.

Dipole moment: (-6.727401, -32.768950, 0.001575) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +440.457398
Potential:     -480.180468
External:        +0.000000
XC:            -4268.884256
Entropy (-ST):   -0.582261
Local:           -0.902458
--------------------------
Free energy:   -4310.092045
Extrapolated:  -4309.800915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.66560    1.94865
  0   317     -0.53491    1.82254
  0   318     -0.33611    1.16898
  0   319     -0.23198    0.66360

  1   316     -0.59839    1.90184
  1   317     -0.52201    1.80055
  1   318     -0.48897    1.73289
  1   319     -0.36414    1.30116


Fermi level: -0.30198

No gap

Forces in eV/Ang:
  0 Cu    0.02255    0.00149    0.01934
  1 Cu    0.03208   -0.00218    0.00051
  2 Cu   -0.02272   -0.00862    0.07191
  3 Cu    0.00651   -0.00603    0.09078
  4 Cu   -0.00370   -0.01279   -0.05841
  5 Cu   -0.00247    0.01044   -0.06940
  6 Cu   -0.00011    0.00090   -0.08979
  7 Cu   -0.02476   -0.00803    0.00420
  8 Cu   -0.04374    0.01994   -0.02117
  9 Cu   -0.03946    0.00539   -0.00131
 10 Cu    0.00750   -0.01351   -0.08510
 11 Cu    0.04489   -0.01379   -0.01127
 12 Cu   -0.01865    0.00132    0.01036
 13 Cu    0.00138    0.00658    0.07586
 14 Cu   -0.00538    0.00850    0.09559
 15 Cu    0.00534    0.00287   -0.08959
 16 Cu   -0.02835    0.03453   -0.03284
 17 Cu    0.01191   -0.00229   -0.01160
 18 Cu   -0.00774    0.00098   -0.00184
 19 Cu   -0.01659    0.00084   -0.00375
 20 Cu    0.00080   -0.00496    0.07620
 21 Cu    0.02153   -0.00003    0.06960
 22 Cu   -0.00039   -0.00322    0.03070
 23 Cu   -0.00537   -0.02105    0.04688
 24 Cu    0.00527    0.02086   -0.04792
 25 Cu   -0.00928   -0.00758   -0.08292
 26 Cu    0.03011   -0.03591   -0.03208
 27 Cu   -0.00012    0.00517   -0.07805
 28 Cu    0.01642   -0.00094    0.00603
 29 Cu   -0.02199    0.01054   -0.01183
 30 Cu    0.02180   -0.01003    0.01223
 31 Cu   -0.01128    0.00226    0.01199
 32 Cu    0.02734   -0.03388    0.03428
 33 Cu   -0.02941    0.03564    0.03330
 34 Cu    0.00917    0.00805    0.08294
 35 Cu   -0.00556   -0.00286    0.08884
 36 Cu    0.00486   -0.00803   -0.09579
 37 Cu    0.00037    0.00356   -0.03246
 38 Cu   -0.02229   -0.00009   -0.06900
 39 Cu   -0.00238   -0.00604   -0.07773
 40 Cu    0.01893   -0.00067   -0.01054
 41 Cu    0.00767   -0.00072    0.00439
 42 Cu   -0.04417    0.01322    0.01170
 43 Cu    0.02487    0.00861   -0.00141
 44 Cu    0.00019   -0.00072    0.08850
 45 Cu   -0.00755    0.01352    0.08347
 46 Cu    0.00398    0.01302    0.05737
 47 Cu   -0.00621    0.00609   -0.09199
 48 Cu    0.03899   -0.00473    0.00371
 49 Cu   -0.03205    0.00199    0.00106
 50 Cu   -0.02289   -0.00209   -0.01876
 51 Cu    0.04284   -0.01880    0.02173
 52 Cu    0.00220   -0.01005    0.06861
 53 Cu    0.02363    0.00917   -0.07140
 54 Cl    0.06253    0.01412    0.03291
 55 Cl   -0.06329   -0.01398   -0.02901
 56 Cl   -0.02209    0.00362    0.02104
 57 Cl    0.02217   -0.00360   -0.01786
 58 Cl   -0.08554   -0.03493    0.03503
 59 Cl    0.08638    0.03519   -0.03100

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                     
                                     
                                     
                                     
              Cl                     
                                     
                    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                    
                                     
                     Cl              
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.852205    1.812622    9.961759    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582379    0.523306   11.790545    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195191    0.527959   11.805890    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882286    1.843182   13.666677    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578307    0.544461   15.569265    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193882    0.514616   15.548772    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893124    1.833156   17.418308    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575656    0.540809   19.283203    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.213322    0.497820   19.284419    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.561427    3.139717   11.791145    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570891    3.150845   15.562951    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.556916    3.173484   19.277524    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.138797    1.853233    9.959959    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.782220    0.521606   11.826792    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112678    1.824392   13.680607    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806434    0.516475   15.577884    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.106376    1.835564   17.452463    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.774365    0.549851   19.292597    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494609    1.829140    9.961330    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.495197    4.460606    9.961688    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.212252    3.147091   11.826123    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.802957    3.138413   11.804169    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.503956    1.833091   13.710881    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502913    4.463877   13.685583    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188280    3.130433   15.565983    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814610    3.149811   15.566609    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506008    1.834662   17.457998    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.479214    4.447116   17.425123    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.196168    3.133656   19.288139    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.843173    3.121663   19.292363    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.848475    4.472220    9.958478    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.916760    7.044559    9.958177    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.584931    5.758786   11.798324    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.185147    5.759450   11.792746    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876559    4.444459   13.684713    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884884    7.077732   13.673721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.578690    5.769868   15.570938    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187300    5.761133   15.540446    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.888069    4.455755   17.446732    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.908887    7.072458   17.424472    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.552063    5.740702   19.291312    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196646    5.765049   19.288504    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.134134    4.420875    9.973913    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115487    7.053334    9.966590    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.798210    5.761029   11.833138    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120475    4.443329   13.688596    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112946    7.049683   13.682445    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808808    5.751045   15.584981    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129950    4.454461   17.459779    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108842    7.070992   17.460439    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839397    5.781794   19.289221    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.478390    7.096031    9.967198    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497254    7.079659   13.702331    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.496323    7.066350   17.444951    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.660484    4.484690   21.010641    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.030976    3.109118    8.239076    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.860699    1.854411   21.009754    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.830859    5.739262    8.240068    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.729294    7.063409   21.005355    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.961999    0.530466    8.244451    ( 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 06:05:13 -4311.284634  -2.21
iter:   2 06:06:07 -4309.869729  -2.73  -2.17
iter:   3 06:06:58 -4309.840428  -3.52  -2.77
iter:   4 06:08:07 -4309.839363c -4.21  -2.99
iter:   5 06:09:23 -4309.829275c -4.40  -3.11
iter:   6 06:10:16 -4309.827588c -5.33  -3.50
iter:   7 06:11:07 -4309.828283c -4.73  -3.56
iter:   8 06:12:14 -4309.828220c -5.90  -3.79
iter:   9 06:13:16 -4309.827264c -5.57  -3.91
iter:  10 06:14:17 -4309.827154c -5.41  -4.01c
iter:  11 06:15:19 -4309.827118c -6.71  -4.14c
iter:  12 06:16:17 -4309.827039c -6.30  -4.20c
iter:  13 06:17:28 -4309.826982c -6.79  -4.30c
iter:  14 06:18:26 -4309.826986c -6.61  -4.60c
iter:  15 06:19:39 -4309.826980c -8.18c -4.71c

Converged after 15 iterations.

Dipole moment: (-7.414693, -32.688058, 0.001353) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +440.586555
Potential:     -480.278176
External:        +0.000000
XC:            -4268.945291
Entropy (-ST):   -0.582130
Local:           -0.899003
--------------------------
Free energy:   -4310.118045
Extrapolated:  -4309.826980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.67055    1.94759
  0   317     -0.54208    1.82276
  0   318     -0.34459    1.17599
  0   319     -0.24603    0.69508

  1   316     -0.60532    1.90175
  1   317     -0.53197    1.80574
  1   318     -0.49634    1.73365
  1   319     -0.36868    1.28974


Fermi level: -0.30902

No gap

Forces in eV/Ang:
  0 Cu    0.01297   -0.01807    0.03788
  1 Cu    0.03687    0.00803   -0.01698
  2 Cu    0.00306   -0.00692    0.04124
  3 Cu   -0.01271   -0.00417    0.05803
  4 Cu   -0.01063   -0.01365   -0.02231
  5 Cu    0.01538    0.01627   -0.03889
  6 Cu   -0.00430    0.00080   -0.07740
  7 Cu   -0.02416   -0.02190    0.01648
  8 Cu   -0.02868    0.00920   -0.04258
  9 Cu   -0.04495   -0.00273   -0.01655
 10 Cu   -0.00584   -0.01548   -0.04856
 11 Cu    0.02734   -0.00654   -0.03247
 12 Cu   -0.00656    0.02179    0.03441
 13 Cu   -0.01878   -0.00017    0.06626
 14 Cu    0.01626    0.00416    0.05599
 15 Cu   -0.00724   -0.00049   -0.05453
 16 Cu   -0.01588    0.03847   -0.01127
 17 Cu    0.00551    0.02065   -0.02352
 18 Cu   -0.00862    0.00336   -0.00164
 19 Cu   -0.01821   -0.01566   -0.01199
 20 Cu    0.02276    0.00356    0.06400
 21 Cu   -0.00246   -0.00298    0.03878
 22 Cu   -0.00421   -0.00107   -0.00307
 23 Cu   -0.01741   -0.01770    0.01525
 24 Cu    0.01750    0.01753   -0.01685
 25 Cu   -0.00716   -0.00470   -0.05104
 26 Cu    0.01959   -0.03522   -0.01144
 27 Cu   -0.02298   -0.00320   -0.06552
 28 Cu    0.01807    0.01570    0.01674
 29 Cu   -0.01579   -0.01237   -0.02361
 30 Cu    0.01493    0.01350    0.02482
 31 Cu   -0.00445   -0.02127    0.02477
 32 Cu    0.01540   -0.03811    0.01237
 33 Cu   -0.01912    0.03517    0.01233
 34 Cu    0.00741    0.00495    0.05043
 35 Cu    0.00671    0.00078    0.05308
 36 Cu   -0.01714   -0.00409   -0.05707
 37 Cu    0.00419    0.00138    0.00194
 38 Cu    0.00257    0.00316   -0.03781
 39 Cu    0.01874    0.00073   -0.06780
 40 Cu    0.00771   -0.02062   -0.03411
 41 Cu    0.00853   -0.00308    0.00602
 42 Cu   -0.02620    0.00571    0.03317
 43 Cu    0.02436    0.02226   -0.01180
 44 Cu    0.00427   -0.00057    0.07550
 45 Cu    0.00530    0.01577    0.04652
 46 Cu    0.01067    0.01398    0.02077
 47 Cu    0.01347    0.00443   -0.05957
 48 Cu    0.04449    0.00320    0.01767
 49 Cu   -0.03688   -0.00803    0.01769
 50 Cu   -0.01433    0.01715   -0.03662
 51 Cu    0.02723   -0.00771    0.04339
 52 Cu   -0.01513   -0.01611    0.03805
 53 Cu   -0.00320    0.00709   -0.04010
 54 Cl    0.02341    0.01131    0.02161
 55 Cl   -0.02394   -0.01121   -0.01824
 56 Cl   -0.01790    0.00301    0.00023
 57 Cl    0.01799   -0.00292    0.00277
 58 Cl   -0.04339   -0.02941    0.02840
 59 Cl    0.04400    0.02967   -0.02501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.854303    1.812909    9.964893    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582886    0.522741   11.798647    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.190806    0.526734   11.818687    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884448    1.843142   13.674896    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578704    0.544334   15.560751    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192127    0.514740   15.540927    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893628    1.833739   17.406343    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571318    0.541991   19.269032    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.205517    0.501434   19.283055    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.559245    3.140694   11.798331    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572469    3.150116   15.552849    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.564413    3.170713   19.276752    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.136289    1.852910    9.960267    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.786859    0.522781   11.836518    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.109997    1.825588   13.690780    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808006    0.516005   15.569210    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.103265    1.836871   17.442656    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.772146    0.547198   19.289994    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494013    1.828565    9.972604    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.492046    4.463022    9.974987    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.207437    3.145659   11.836277    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807792    3.139001   11.816706    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504576    1.832320   13.718587    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.503890    4.461870   13.692570    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187264    3.132472   15.559144    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814405    3.149481   15.559216    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.509191    1.832529   17.448245    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.484138    4.448601   17.414951    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199339    3.131317   19.274800    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.844545    3.125151   19.289610    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847173    4.468713    9.961362    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.918974    7.047304    9.960891    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.587956    5.757618   11.808355    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181968    5.761559   11.802725    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876712    4.444882   13.692320    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883298    7.078225   13.682603    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.581340    5.768761   15.561012    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186681    5.761963   15.532765    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883080    4.455155   17.434314    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.904099    7.071335   17.414726    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554472    5.741052   19.291129    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197224    5.765703   19.277116    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.126610    4.423693    9.974875    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.119778    7.052236    9.980739    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.797713    5.760489   11.845253    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118922    4.444074   13.698803    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112579    7.049843   13.691109    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806625    5.751122   15.576939    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.132124    4.453571   17.453004    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.108288    7.071594   17.452699    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837365    5.781547   19.286276    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486224    7.092479    9.968809    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498947    7.079617   13.710228    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500873    7.067715   17.432255    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.689963    4.487941   21.011088    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.001371    3.105901    8.238841    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.853792    1.854826   21.010129    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.837783    5.738854    8.239921    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.694282    7.055748   21.005847    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.997132    0.538154    8.244199    ( 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 06:21:02 -4311.514558  -2.15
iter:   2 06:21:54 -4309.887522  -2.67  -2.14
iter:   3 06:22:43 -4309.854358  -3.47  -2.74
iter:   4 06:23:34 -4309.854579c -4.25  -2.95
iter:   5 06:24:27 -4309.840624c -4.19  -3.03
iter:   6 06:25:19 -4309.838799c -5.22  -3.47
iter:   7 06:26:24 -4309.839549c -4.63  -3.53
iter:   8 06:27:17 -4309.839585c -5.75  -3.75
iter:   9 06:28:16 -4309.838320c -5.41  -3.87
iter:  10 06:29:10 -4309.838208c -5.46  -3.98
iter:  11 06:30:02 -4309.838154c -6.44  -4.06c
iter:  12 06:30:52 -4309.838068c -6.19  -4.16c
iter:  13 06:31:56 -4309.838030c -6.86  -4.27c
iter:  14 06:32:58 -4309.838013c -6.41  -4.50c
iter:  15 06:33:47 -4309.838004c -7.82c -4.64c

Converged after 15 iterations.

Dipole moment: (-8.115373, -32.598941, 0.000996) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +440.846739
Potential:     -480.468696
External:        +0.000000
XC:            -4269.034557
Entropy (-ST):   -0.581942
Local:           -0.890519
--------------------------
Free energy:   -4310.128975
Extrapolated:  -4309.838004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.67542    1.94635
  0   317     -0.54962    1.82320
  0   318     -0.35371    1.18494
  0   319     -0.26114    0.73105

  1   316     -0.61255    1.90171
  1   317     -0.54245    1.81130
  1   318     -0.50358    1.73359
  1   319     -0.37315    1.27686


Fermi level: -0.31629

No gap

Forces in eV/Ang:
  0 Cu    0.00253   -0.03998    0.06023
  1 Cu    0.04084    0.01844   -0.03584
  2 Cu    0.03010   -0.00452    0.00403
  3 Cu   -0.03226   -0.00228    0.01674
  4 Cu   -0.01712   -0.01433    0.02068
  5 Cu    0.03389    0.02250    0.00024
  6 Cu   -0.00776    0.00034   -0.05929
  7 Cu   -0.02084   -0.03478    0.02195
  8 Cu   -0.01285   -0.00285   -0.06702
  9 Cu   -0.04759   -0.01183   -0.03330
 10 Cu   -0.01937   -0.01780   -0.00289
 11 Cu    0.00858    0.00173   -0.05606
 12 Cu    0.00712    0.04562    0.06360
 13 Cu   -0.03913   -0.00708    0.05087
 14 Cu    0.03907   -0.00069    0.00744
 15 Cu   -0.02099   -0.00379   -0.01044
 16 Cu   -0.00164    0.04035    0.01412
 17 Cu   -0.00209    0.04482   -0.03858
 18 Cu   -0.00909    0.00598    0.00630
 19 Cu   -0.01872   -0.03245   -0.01479
 20 Cu    0.04462    0.01274    0.04661
 21 Cu   -0.02879   -0.00582    0.00140
 22 Cu   -0.00928    0.00171   -0.04336
 23 Cu   -0.03035   -0.01398   -0.02223
 24 Cu    0.03069    0.01385    0.02044
 25 Cu   -0.00590   -0.00138   -0.01039
 26 Cu    0.00629   -0.03197    0.01304
 27 Cu   -0.04559   -0.01224   -0.04759
 28 Cu    0.01858    0.03269    0.02053
 29 Cu   -0.00851   -0.03702   -0.03862
 30 Cu    0.00699    0.03872    0.04090
 31 Cu    0.00350   -0.04601    0.04083
 32 Cu    0.00171   -0.04030   -0.01327
 33 Cu   -0.00608    0.03217   -0.01234
 34 Cu    0.00645    0.00131    0.00923
 35 Cu    0.02014    0.00448    0.00835
 36 Cu   -0.04034    0.00031   -0.00929
 37 Cu    0.00930   -0.00147    0.04358
 38 Cu    0.02980    0.00632   -0.00011
 39 Cu    0.03995    0.00766   -0.05183
 40 Cu   -0.00508   -0.04403   -0.06255
 41 Cu    0.00896   -0.00569   -0.00119
 42 Cu   -0.00706   -0.00277    0.05726
 43 Cu    0.02120    0.03484   -0.01712
 44 Cu    0.00765   -0.00009    0.05689
 45 Cu    0.01827    0.01834    0.00102
 46 Cu    0.01684    0.01477   -0.02239
 47 Cu    0.03342    0.00278   -0.01879
 48 Cu    0.04702    0.01207    0.03320
 49 Cu   -0.04080   -0.01825    0.03572
 50 Cu   -0.00487    0.03886   -0.05818
 51 Cu    0.01085    0.00467    0.06841
 52 Cu   -0.03304   -0.02254   -0.00056
 53 Cu   -0.03125    0.00430   -0.00234
 54 Cl   -0.00736    0.00806    0.01249
 55 Cl    0.00693   -0.00801   -0.01038
 56 Cl   -0.01467    0.00249   -0.02251
 57 Cl    0.01483   -0.00241    0.02443
 58 Cl   -0.01012   -0.02300    0.02639
 59 Cl    0.01064    0.02332   -0.02432

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                     
                                     
                                     
                                     
              Cl                     
                                     
                    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                    
                                     
                     Cl              
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.855405    1.809343    9.971405    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.586901    0.524457   11.797330    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192728    0.525965   11.822349    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881763    1.842947   13.678599    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577114    0.542906   15.560569    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195071    0.517005   15.538864    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892995    1.833933   17.397483    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.568080    0.538803   19.268079    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.201916    0.502434   19.276392    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554117    3.139739   11.797037    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570947    3.148213   15.549990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567528    3.169837   19.271325    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.136060    1.857044    9.966390    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.784312    0.522340   11.843952    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.113248    1.825809   13.694048    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806288    0.515471   15.566042    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.102395    1.841128   17.441456    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.771577    0.550615   19.285783    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.492947    1.828965    9.975535    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.489432    4.460482    9.976432    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.210463    3.146596   11.843388    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.806143    3.138581   11.820035    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.503778    1.832286   13.716451    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501139    4.460033   13.692262    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190039    3.134307   15.559316    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813787    3.149303   15.556327    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.510537    1.828894   17.446946    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481039    4.447728   17.407746    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.201946    3.133903   19.273928    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.843890    3.122717   19.285337    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847692    4.471313    9.965904    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.919680    7.043794    9.965363    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.588815    5.753401   11.809697    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.180640    5.765207   11.804152    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877372    4.445077   13.695148    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884926    7.078836   13.685619    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577954    5.768524   15.557624    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187481    5.762037   15.534939    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884792    4.455622   17.431147    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.906694    7.071846   17.407197    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.554878    5.737084   19.285152    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.198272    5.765352   19.274666    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123638    4.424480    9.980479    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.123038    7.055450    9.982175    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.798337    5.760332   11.853917    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120339    4.446036   13.701508    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114149    7.051324   13.691166    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809421    5.751379   15.573081    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.137193    4.454572   17.454389    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.104264    7.069909   17.454097    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.836045    5.785016   19.280026    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.489635    7.091675    9.975682    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496074    7.077368   13.712274    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498875    7.068497   17.428792    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.697431    4.489596   21.010844    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.993828    3.104258    8.239339    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.850472    1.855198   21.006321    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.841123    5.738492    8.243974    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.683614    7.051466   21.006988    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.007880    0.542475    8.243317    ( 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 06:35:15 -4310.022959  -3.04
iter:   2 06:36:15 -4309.853626  -3.62  -2.62
iter:   3 06:37:11 -4309.850291c -4.45  -3.23
iter:   4 06:38:20 -4309.849569c -5.57  -3.43
iter:   5 06:40:07 -4309.848624c -4.88  -3.48
iter:   6 06:41:12 -4309.848318c -5.95  -3.84
iter:   7 06:42:14 -4309.848276c -5.67  -3.85
iter:   8 06:43:04 -4309.848273c -6.72  -4.09c
iter:   9 06:43:54 -4309.848221c -5.96  -4.20c
iter:  10 06:44:46 -4309.848232c -6.80  -4.36c
iter:  11 06:45:40 -4309.848211c -6.99  -4.36c
iter:  12 06:46:40 -4309.848199c -7.21  -4.51c
iter:  13 06:47:42 -4309.848187c -7.52c -4.58c

Converged after 13 iterations.

Dipole moment: (-8.288286, -32.543587, 0.001691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +441.194150
Potential:     -480.719888
External:        +0.000000
XC:            -4269.142612
Entropy (-ST):   -0.581814
Local:           -0.888930
--------------------------
Free energy:   -4310.139094
Extrapolated:  -4309.848187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.67886    1.94536
  0   317     -0.55594    1.82479
  0   318     -0.35887    1.18413
  0   319     -0.26910    0.74329

  1   316     -0.61876    1.90254
  1   317     -0.54779    1.81131
  1   318     -0.50766    1.73070
  1   319     -0.37721    1.27101


Fermi level: -0.32162

No gap

Forces in eV/Ang:
  0 Cu    0.01312   -0.01478    0.03875
  1 Cu    0.01417    0.00980   -0.00882
  2 Cu    0.02241   -0.00120   -0.00189
  3 Cu   -0.01622   -0.00255   -0.00324
  4 Cu   -0.00871   -0.00765    0.01942
  5 Cu    0.01684    0.00735    0.00252
  6 Cu   -0.00393    0.00206   -0.01923
  7 Cu   -0.01462   -0.02289    0.01386
  8 Cu   -0.01348    0.00708   -0.05160
  9 Cu   -0.01239   -0.00545   -0.00489
 10 Cu   -0.01099   -0.00202    0.01418
 11 Cu    0.00789   -0.01029   -0.04110
 12 Cu   -0.00830    0.01607    0.03910
 13 Cu   -0.00867   -0.00994    0.01427
 14 Cu    0.01796   -0.00253   -0.01478
 15 Cu   -0.01413    0.00055    0.00752
 16 Cu    0.00541    0.01475    0.00591
 17 Cu    0.00099    0.01272   -0.02345
 18 Cu   -0.00301    0.00345    0.00428
 19 Cu   -0.01105   -0.01926   -0.00744
 20 Cu    0.00983    0.00993    0.01294
 21 Cu   -0.02385   -0.00227   -0.00277
 22 Cu   -0.00398    0.00482   -0.02637
 23 Cu   -0.01575   -0.00057   -0.01189
 24 Cu    0.01588    0.00070    0.00975
 25 Cu   -0.00009   -0.00015    0.00104
 26 Cu   -0.00595   -0.01065    0.00831
 27 Cu   -0.01099   -0.00977   -0.01403
 28 Cu    0.01098    0.01957    0.01069
 29 Cu   -0.00629   -0.01048   -0.02680
 30 Cu    0.00541    0.01133    0.02794
 31 Cu   -0.00035   -0.01320    0.02467
 32 Cu   -0.00519   -0.01496   -0.00550
 33 Cu    0.00602    0.01119   -0.00760
 34 Cu    0.00041    0.00024   -0.00288
 35 Cu    0.01380   -0.00024   -0.00987
 36 Cu   -0.01833    0.00235    0.01232
 37 Cu    0.00386   -0.00457    0.02486
 38 Cu    0.02472    0.00251    0.00330
 39 Cu    0.00966    0.01054   -0.01551
 40 Cu    0.00936   -0.01537   -0.03869
 41 Cu    0.00280   -0.00317   -0.00112
 42 Cu   -0.00717    0.01006    0.04051
 43 Cu    0.01482    0.02297   -0.01111
 44 Cu    0.00380   -0.00166    0.01717
 45 Cu    0.01041    0.00253   -0.01662
 46 Cu    0.00855    0.00811   -0.02197
 47 Cu    0.01660    0.00292    0.00081
 48 Cu    0.01237    0.00562    0.00472
 49 Cu   -0.01439   -0.00967    0.00873
 50 Cu   -0.01438    0.01462   -0.03788
 51 Cu    0.01238   -0.00611    0.05133
 52 Cu   -0.01655   -0.00753   -0.00348
 53 Cu   -0.02341    0.00107    0.00274
 54 Cl    0.00798    0.01001    0.00194
 55 Cl   -0.00866   -0.01001    0.00275
 56 Cl   -0.01568    0.00318   -0.02263
 57 Cl    0.01582   -0.00321    0.02721
 58 Cl   -0.02789   -0.02662    0.00676
 59 Cl    0.02856    0.02680   -0.00234

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                     
                                     
                                     
                                     
              Cl                     
                                     
                    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                    
                                     
                     Cl              
                                     
                                     
                                     
                                     

Positions:
   0 Cu     1.856600    1.805475    9.978466    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.591255    0.526317   11.795902    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.194812    0.525132   11.826320    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878850    1.842735   13.682615    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575389    0.541356   15.560372    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198263    0.519461   15.536627    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892307    1.834143   17.387875    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.564569    0.535346   19.267045    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.198012    0.503518   19.269167    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548557    3.138703   11.795634    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569298    3.146150   15.546890    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.570905    3.168887   19.265440    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.135812    1.861528    9.973030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.781550    0.521861   11.852013    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116773    1.826049   13.697592    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804426    0.514893   15.562606    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.101451    1.845745   17.440153    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.770961    0.554321   19.281217    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.491791    1.829400    9.978714    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.486597    4.457728    9.978000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.213744    3.147613   11.851099    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.804355    3.138125   11.823646    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502913    1.832249   13.714135    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498156    4.458040   13.691929    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193049    3.136297   15.559502    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813117    3.149111   15.553193    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.511996    1.824952   17.445538    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.477679    4.446781   17.399931    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.204773    3.136709   19.272982    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.843178    3.120077   19.280703    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.848256    4.474133    9.970830    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.920445    7.039988    9.970212    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589747    5.748828   11.811152    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.179201    5.769165   11.805700    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878089    4.445288   13.698214    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886692    7.079498   13.688890    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574282    5.768267   15.553951    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188349    5.762117   15.537298    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886649    4.456130   17.427712    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.909508    7.072401   17.399032    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.555318    5.732782   19.278670    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.199408    5.764973   19.272009    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.120416    4.425334    9.986557    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.126573    7.058936    9.983732    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.799013    5.760162   11.863313    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121875    4.448164   13.704443    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115852    7.052930   13.691227    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812454    5.751658   15.568897    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.142691    4.455658   17.455892    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.099900    7.068081   17.455614    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.834613    5.788777   19.273249    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.493334    7.090803    9.983135    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492959    7.074930   13.714492    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.496708    7.069345   17.425037    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.705530    4.491392   21.010579    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.985649    3.102476    8.239879    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.846872    1.855602   21.002193    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.844745    5.738099    8.248368    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.672045    7.046821   21.008225    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.019537    0.547161    8.242360    ( 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 06:49:15 -4310.060202  -2.96
iter:   2 06:50:14 -4309.858932  -3.54  -2.58
iter:   3 06:51:15 -4309.854510c -4.37  -3.19
iter:   4 06:52:15 -4309.853820c -5.44  -3.42
iter:   5 06:53:16 -4309.852823c -4.85  -3.46
iter:   6 06:54:29 -4309.852434c -5.85  -3.78
iter:   7 06:55:37 -4309.852357c -5.63  -3.82
iter:   8 06:56:38 -4309.852346c -6.66  -4.03c
iter:   9 06:57:36 -4309.852283c -6.01  -4.14c
iter:  10 06:58:29 -4309.852309c -6.81  -4.32c
iter:  11 06:59:22 -4309.852280c -7.30  -4.33c
iter:  12 07:00:16 -4309.852272c -7.81c -4.44c

Converged after 12 iterations.

Dipole moment: (-8.471057, -32.481806, 0.001446) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +441.617173
Potential:     -481.026879
External:        +0.000000
XC:            -4269.265719
Entropy (-ST):   -0.581650
Local:           -0.886022
--------------------------
Free energy:   -4310.143097
Extrapolated:  -4309.852272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.68140    1.94425
  0   317     -0.56154    1.82637
  0   318     -0.36334    1.18347
  0   319     -0.27668    0.75721

  1   316     -0.62434    1.90343
  1   317     -0.55249    1.81146
  1   318     -0.51093    1.72757
  1   319     -0.38039    1.26439


Fermi level: -0.32622

No gap

Forces in eV/Ang:
  0 Cu    0.02462    0.01556    0.01560
  1 Cu   -0.01472    0.00085    0.02400
  2 Cu    0.01274    0.00125   -0.00131
  3 Cu    0.00174   -0.00191   -0.02078
  4 Cu    0.00109    0.00026    0.01589
  5 Cu   -0.00172   -0.00880    0.00424
  6 Cu    0.00056    0.00429    0.01938
  7 Cu   -0.00970   -0.01071    0.00575
  8 Cu   -0.01578    0.02066   -0.03432
  9 Cu    0.02482    0.00142    0.02871
 10 Cu   -0.00213    0.01480    0.03098
 11 Cu    0.00943   -0.02545   -0.02555
 12 Cu   -0.02544   -0.01878    0.01296
 13 Cu    0.02498   -0.01328   -0.02087
 14 Cu   -0.00464   -0.00493   -0.03541
 15 Cu   -0.00683    0.00541    0.02535
 16 Cu    0.01292   -0.01221   -0.00663
 17 Cu    0.00628   -0.02403   -0.00780
 18 Cu    0.00353    0.00057   -0.00009
 19 Cu   -0.00356   -0.00499   -0.00074
 20 Cu   -0.02833    0.00754   -0.01810
 21 Cu   -0.01706    0.00285   -0.00142
 22 Cu    0.00102    0.00820   -0.00219
 23 Cu   -0.00044    0.01486    0.00330
 24 Cu    0.00040   -0.01431   -0.00344
 25 Cu    0.00531    0.00201    0.01275
 26 Cu   -0.01897    0.01230   -0.00220
 27 Cu    0.02771   -0.00775    0.01910
 28 Cu    0.00368    0.00545    0.00125
 29 Cu   -0.00551    0.02098   -0.01475
 30 Cu    0.00597   -0.02164    0.01532
 31 Cu   -0.00708    0.02486    0.00853
 32 Cu   -0.01271    0.01196    0.00757
 33 Cu    0.01889   -0.01154    0.00373
 34 Cu   -0.00531   -0.00181   -0.01317
 35 Cu    0.00709   -0.00544   -0.02550
 36 Cu    0.00518    0.00503    0.03456
 37 Cu   -0.00121   -0.00800    0.00152
 38 Cu    0.01736   -0.00281    0.00209
 39 Cu   -0.02460    0.01369    0.02140
 40 Cu    0.02462    0.01786   -0.01290
 41 Cu   -0.00380   -0.00026    0.00113
 42 Cu   -0.01018    0.02661    0.02375
 43 Cu    0.00960    0.01064   -0.00540
 44 Cu   -0.00061   -0.00381   -0.01874
 45 Cu    0.00208   -0.01435   -0.03130
 46 Cu   -0.00129    0.00013   -0.01681
 47 Cu   -0.00222    0.00220    0.02034
 48 Cu   -0.02454   -0.00139   -0.02819
 49 Cu    0.01442   -0.00066   -0.02304
 50 Cu   -0.02394   -0.01412   -0.01588
 51 Cu    0.01635   -0.02109    0.03288
 52 Cu    0.00150    0.00846   -0.00362
 53 Cu   -0.01309   -0.00122    0.00204
 54 Cl    0.00673    0.01017   -0.02727
 55 Cl   -0.00726   -0.01007    0.03088
 56 Cl   -0.01285    0.00267   -0.04016
 57 Cl    0.01301   -0.00263    0.04375
 58 Cl   -0.02621   -0.02422   -0.03150
 59 Cl    0.02664    0.02435    0.03470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.858488    1.803902    9.983936    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.591635    0.526932   11.798326    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.196568    0.524812   11.828720    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878150    1.842611   13.681753    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574989    0.541129   15.561144    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198980    0.519362   15.535959    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892249    1.834724   17.384677    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.561212    0.532887   19.262347    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.194407    0.505742   19.262371    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.548290    3.138620   11.798295    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568654    3.146859   15.548107    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.573563    3.166337   19.259895    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.134029    1.862982    9.977394    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.783182    0.520797   11.854205    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117221    1.825815   13.695913    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803317    0.514905   15.563789    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.102082    1.846136   17.438122    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.769083    0.554321   19.277557    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.491598    1.829461    9.983722    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.484150    4.456155    9.983085    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.211993    3.148401   11.853420    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.802382    3.138211   11.825820    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502880    1.832862   13.714132    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497333    4.458509   13.692475    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193869    3.135895   15.558942    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.813601    3.149258   15.553482    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.510995    1.824723   17.443901    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.479357    4.446015   17.397686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.207232    3.138375   19.268149    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.844468    3.120242   19.276354    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.846972    4.473965    9.975372    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.922298    7.040051    9.974071    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589123    5.748461   11.813367    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.180192    5.769475   11.807574    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877611    4.445188   13.697923    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887785    7.079526   13.687701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573824    5.768522   15.555570    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188366    5.761556   15.537289    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.888648    4.456072   17.425696    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.907907    7.073544   17.396869    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.557072    5.731313   19.274414    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.199562    5.764984   19.267242    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.117731    4.427982    9.992063    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.129914    7.061418    9.988623    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.799064    5.759655   11.866541    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122473    4.447531   13.703187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116226    7.053225   13.690371    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813145    5.751850   15.569721    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.142961    4.455781   17.453382    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.099475    7.067517   17.453379    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.832711    5.790467   19.267902    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.496924    7.088630    9.989959    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492240    7.075020   13.715248    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494913    7.069706   17.422813    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.719941    4.493639   21.003527    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.971131    3.100250    8.247378    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.842053    1.856006   20.992851    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.849591    5.737704    8.258161    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.652910    7.041073   21.001589    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.038768    0.552943    8.249408    ( 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 07:01:51 -4309.888346  -3.40
iter:   2 07:02:51 -4309.860470  -4.26  -3.01
iter:   3 07:03:43 -4309.858804c -4.96  -3.32
iter:   4 07:04:36 -4309.857595c -5.58  -3.38
iter:   5 07:05:29 -4309.856816c -4.58  -3.44
iter:   6 07:06:30 -4309.856130c -5.81  -3.90
iter:   7 07:07:31 -4309.856148c -5.90  -4.03c
iter:   8 07:08:25 -4309.856181c -6.88  -4.13c
iter:   9 07:09:26 -4309.856145c -6.45  -4.19c
iter:  10 07:10:20 -4309.856142c -7.29  -4.56c
iter:  11 07:11:16 -4309.856134c -7.65c -4.62c

Converged after 11 iterations.

Dipole moment: (-8.784725, -32.415395, 0.001082) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +443.138826
Potential:     -482.248233
External:        +0.000000
XC:            -4269.595950
Entropy (-ST):   -0.581893
Local:           -0.859831
--------------------------
Free energy:   -4310.147080
Extrapolated:  -4309.856134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.67413    1.94363
  0   317     -0.55683    1.82863
  0   318     -0.35655    1.18032
  0   319     -0.27234    0.76573

  1   316     -0.61775    1.90302
  1   317     -0.54675    1.81215
  1   318     -0.50486    1.72773
  1   319     -0.37422    1.26426


Fermi level: -0.32008

No gap

Forces in eV/Ang:
  0 Cu    0.01393    0.00535    0.02178
  1 Cu   -0.00741   -0.00145    0.01990
  2 Cu    0.01001    0.00230    0.00495
  3 Cu    0.00492   -0.00135   -0.00792
  4 Cu    0.00008    0.00315    0.00577
  5 Cu   -0.00699   -0.00695    0.00141
  6 Cu    0.00114    0.00262    0.01129
  7 Cu   -0.00650   -0.00968    0.00431
  8 Cu   -0.01102    0.01403   -0.03051
  9 Cu    0.01558    0.00194    0.01995
 10 Cu    0.00216    0.00941    0.01654
 11 Cu    0.00335   -0.01470   -0.02481
 12 Cu   -0.01213   -0.00197    0.02551
 13 Cu    0.01918   -0.00753   -0.01785
 14 Cu   -0.00779   -0.00437   -0.01786
 15 Cu   -0.00159    0.00768    0.01039
 16 Cu    0.00418   -0.01225   -0.00791
 17 Cu    0.00065   -0.01331   -0.01286
 18 Cu    0.00377    0.00057    0.00327
 19 Cu   -0.00174   -0.00447   -0.00105
 20 Cu   -0.02187    0.00455   -0.01088
 21 Cu   -0.01295    0.00214    0.00268
 22 Cu    0.00204    0.00669   -0.00189
 23 Cu    0.00234    0.01188    0.00565
 24 Cu   -0.00251   -0.01150   -0.00624
 25 Cu    0.00449   -0.00037    0.00244
 26 Cu   -0.01094    0.01166   -0.00648
 27 Cu    0.02156   -0.00446    0.01210
 28 Cu    0.00154    0.00457    0.00190
 29 Cu   -0.00069    0.01211   -0.01707
 30 Cu    0.00071   -0.01185    0.01802
 31 Cu   -0.00098    0.01329    0.01397
 32 Cu   -0.00406    0.01193    0.00851
 33 Cu    0.01096   -0.01093    0.00768
 34 Cu   -0.00449    0.00054   -0.00305
 35 Cu    0.00178   -0.00765   -0.01075
 36 Cu    0.00828    0.00453    0.01710
 37 Cu   -0.00225   -0.00647    0.00098
 38 Cu    0.01325   -0.00177   -0.00242
 39 Cu   -0.01901    0.00778    0.01874
 40 Cu    0.01179    0.00207   -0.02498
 41 Cu   -0.00397   -0.00031   -0.00244
 42 Cu   -0.00344    0.01499    0.02341
 43 Cu    0.00659    0.01012   -0.00381
 44 Cu   -0.00127   -0.00225   -0.01036
 45 Cu   -0.00206   -0.00905   -0.01713
 46 Cu   -0.00009   -0.00273   -0.00673
 47 Cu   -0.00536    0.00149    0.00766
 48 Cu   -0.01570   -0.00172   -0.01969
 49 Cu    0.00755    0.00153   -0.01916
 50 Cu   -0.01388   -0.00501   -0.02166
 51 Cu    0.01102   -0.01371    0.02892
 52 Cu    0.00669    0.00698   -0.00138
 53 Cu   -0.01059   -0.00234   -0.00459
 54 Cl   -0.02736    0.00519    0.01020
 55 Cl    0.02790   -0.00503   -0.00890
 56 Cl   -0.00765    0.00075   -0.00911
 57 Cl    0.00770   -0.00057    0.00965
 58 Cl    0.01326   -0.01308    0.01265
 59 Cl   -0.01399    0.01331   -0.01158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.861610    1.804354    9.989151    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.591052    0.527231   11.801346    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.199080    0.525005   11.829814    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878132    1.842262   13.680478    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574640    0.541144   15.562897    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198807    0.518607   15.536042    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892239    1.835304   17.385174    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.559229    0.530292   19.263210    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191682    0.508556   19.254919    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.550203    3.138687   11.801610    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.568380    3.148324   15.551315    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.574883    3.163179   19.253925    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.131312    1.862909    9.982917    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.786010    0.519029   11.852524    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116879    1.825045   13.692448    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802288    0.516054   15.565758    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.103102    1.845082   17.436856    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.769359    0.552487   19.274423    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.492003    1.829709    9.984769    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.483160    4.454593    9.983057    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.208794    3.149625   11.852658    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799311    3.138499   11.826553    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502981    1.834148   13.712932    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496861    4.460326   13.693056    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194327    3.134151   15.558236    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.814270    3.149254   15.553852    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.508935    1.825891   17.443025    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.482465    4.444805   17.398621    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.208199    3.139980   19.268458    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.843917    3.121993   19.272324    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847513    4.472253    9.979608    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.921976    7.041900    9.977439    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.588125    5.749468   11.814787    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.182257    5.768440   11.808704    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876955    4.445225   13.697433    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888830    7.078396   13.685631    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574222    5.769311   15.558856    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188229    5.760316   15.538339    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.891792    4.455844   17.425065    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.905135    7.075381   17.398656    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.559750    5.731389   19.268989    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.199114    5.764792   19.266487    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.116399    4.431212    9.997798    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.131912    7.064069    9.987969    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.799053    5.759155   11.866131    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122731    4.446148   13.699840    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116557    7.053296   13.688407    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813112    5.752246   15.570889    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.141032    4.455753   17.450141    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.100059    7.067242   17.450508    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.829576    5.790107   19.262742    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499628    7.085882    9.997179    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492382    7.075761   13.715194    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492290    7.069509   17.421846    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.717476    4.495144   21.004095    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.973618    3.098772    8.247237    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.839853    1.856320   20.989468    ( 0.0000,  0.0000,  0.0000)
  57 Cl     5.851811    5.737416    8.261867    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.651974    7.037315   21.002577    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.039655    0.556746    8.248795    ( 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 07:12:49 -4309.876584  -3.57
iter:   2 07:13:43 -4309.863385  -4.62  -3.10
iter:   3 07:14:46 -4309.861231c -4.92  -3.28
iter:   4 07:15:36 -4309.859586c -5.27  -3.39
iter:   5 07:16:36 -4309.858609c -4.92  -3.50
iter:   6 07:17:31 -4309.858314c -5.51  -3.83
iter:   7 07:18:21 -4309.858413c -6.30  -4.12c
iter:   8 07:19:20 -4309.858308c -6.88  -4.23c
iter:   9 07:20:24 -4309.858276c -5.76  -4.28c
iter:  10 07:21:19 -4309.858235c -7.09  -4.53c
iter:  11 07:22:08 -4309.858234c -6.98  -4.75c
iter:  12 07:23:02 -4309.858233c -8.22c -4.93c

Converged after 12 iterations.

Dipole moment: (-8.744688, -32.376363, 0.000831) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2506488.095795)

Kinetic:       +443.776198
Potential:     -482.761466
External:        +0.000000
XC:            -4269.716614
Entropy (-ST):   -0.582263
Local:           -0.865220
--------------------------
Free energy:   -4310.149364
Extrapolated:  -4309.858233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   316     -0.67882    1.94480
  0   317     -0.56003    1.82964
  0   318     -0.35720    1.17113
  0   319     -0.27502    0.76636

  1   316     -0.61824    1.90110
  1   317     -0.54950    1.81250
  1   318     -0.50743    1.72778
  1   319     -0.37832    1.27146


Fermi level: -0.32263

No gap

Forces in eV/Ang:
  0 Cu   -0.00415   -0.00263    0.00578
  1 Cu    0.00562   -0.00524    0.00737
  2 Cu    0.00609    0.00287    0.00494
  3 Cu    0.00306    0.00053    0.01039
  4 Cu   -0.00396    0.00378   -0.01354
  5 Cu   -0.00775   -0.00384   -0.00672
  6 Cu   -0.00054   -0.00082    0.00164
  7 Cu   -0.00290   -0.00253    0.00678
  8 Cu    0.00086   -0.00104   -0.01380
  9 Cu   -0.00294    0.00333    0.00433
 10 Cu    0.00402    0.00220   -0.01139
 11 Cu   -0.00704    0.00071   -0.01314
 12 Cu    0.00843    0.00718    0.01119
 13 Cu    0.00372    0.00273   -0.00615
 14 Cu   -0.00635   -0.00283    0.01068
 15 Cu    0.00378    0.00464   -0.01476
 16 Cu   -0.00663   -0.00789   -0.00311
 17 Cu   -0.01165   -0.00446   -0.00168
 18 Cu    0.00170    0.00124   -0.00059
 19 Cu   -0.00260   -0.00078   -0.00579
 20 Cu   -0.00407   -0.00068   -0.00065
 21 Cu   -0.00481    0.00095    0.00359
 22 Cu    0.00378   -0.00012    0.00425
 23 Cu    0.00368    0.00355    0.00954
 24 Cu   -0.00360   -0.00360   -0.01021
 25 Cu    0.00380   -0.00201   -0.01313
 26 Cu    0.00268    0.00720   -0.00579
 27 Cu    0.00392    0.00091    0.00054
 28 Cu    0.00215    0.00092    0.00712
 29 Cu    0.00708    0.00345   -0.00299
 30 Cu   -0.00724   -0.00262    0.00374
 31 Cu    0.01184    0.00414    0.00265
 32 Cu    0.00632    0.00772    0.00243
 33 Cu   -0.00238   -0.00663    0.00517
 34 Cu   -0.00400    0.00207    0.01267
 35 Cu   -0.00396   -0.00440    0.01448
 36 Cu    0.00633    0.00326   -0.01086
 37 Cu   -0.00392    0.00027   -0.00500
 38 Cu    0.00503   -0.00036   -0.00433
 39 Cu   -0.00377   -0.00258    0.00597
 40 Cu   -0.00814   -0.00655   -0.01066
 41 Cu   -0.00184   -0.00103    0.00151
 42 Cu    0.00750   -0.00094    0.01208
 43 Cu    0.00314    0.00322   -0.00560
 44 Cu    0.00041    0.00111   -0.00224
 45 Cu   -0.00398   -0.00200    0.01092
 46 Cu    0.00399   -0.00341    0.01325
 47 Cu   -0.00312   -0.00054   -0.01040
 48 Cu    0.00262   -0.00299   -0.00526
 49 Cu   -0.00519    0.00526   -0.00829
 50 Cu    0.00351    0.00226   -0.00563
 51 Cu   -0.00147    0.00165    0.01229
 52 Cu    0.00780    0.00433    0.00623
 53 Cu   -0.00671   -0.00292   -0.00576
 54 Cl   -0.00591    0.00483   -0.00818
 55 Cl    0.00627   -0.00450    0.00989
 56 Cl   -0.00999    0.00041   -0.00735
 57 Cl    0.00991   -0.00022    0.00826
 58 Cl   -0.01029   -0.01399   -0.00355
 59 Cl    0.00986    0.01401    0.00531

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    64.793    64.793   0.5% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    292.683   292.683   2.2% ||
Hamiltonian:                               139.243     0.256   0.0% |
 Atomic:                                     2.496     0.414   0.0% |
  XC Correction:                             2.082     2.082   0.0% |
 Calculate atomic Hamiltonians:             26.745    26.745   0.2% |
 Communicate:                                4.372     4.372   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                               105.282    13.379   0.1% |
  VdW-DF integral:                          91.903     3.012   0.0% |
   Convolution:                              4.701     4.701   0.0% |
   FFT:                                      2.514     2.514   0.0% |
   gather:                                  39.577    39.577   0.3% |
   hmm1:                                     1.507     1.507   0.0% |
   hmm2:                                     3.800     3.800   0.0% |
   iFFT:                                     2.520     2.520   0.0% |
   potential:                               26.607     0.298   0.0% |
    collect:                                 3.866     3.866   0.0% |
    p1:                                     12.201    12.201   0.1% |
    p2:                                      4.874     4.874   0.0% |
    sum:                                     5.367     5.367   0.0% |
   splines:                                  7.666     7.666   0.1% |
LCAO initialization:                       270.465     0.509   0.0% |
 LCAO eigensolver:                          22.773     0.002   0.0% |
  Blacs Orbital Layouts:                     1.362     0.001   0.0% |
   General diagonalize:                      1.333     1.333   0.0% |
   Redistribute coefs:                       0.021     0.021   0.0% |
   Send coefs to domains:                    0.006     0.006   0.0% |
  Calculate projections:                     0.009     0.009   0.0% |
  Distribute overlap matrix:                21.149     0.001   0.0% |
   Scalapack redistribute:                   0.019     0.019   0.0% |
   blocked summation:                       21.129    21.129   0.2% |
  Potential matrix:                          0.130     0.130   0.0% |
  SparseAtomicCorrection:                    0.013     0.013   0.0% |
  Sum over cells:                            0.109     0.109   0.0% |
 LCAO to grid:                             243.120   243.120   1.8% ||
 Set positions (LCAO WFS):                   4.063     0.017   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.374     0.374   0.0% |
  Scalapack redistribute:                    0.016     0.016   0.0% |
  blocked summation:                         3.509     3.509   0.0% |
  mktci:                                     0.145     0.145   0.0% |
PWDescriptor:                                1.132     1.132   0.0% |
Redistribute:                                0.014     0.014   0.0% |
SCF-cycle:                               12600.075   329.579   2.4% ||
 Davidson:                                9312.535  2342.400  17.4% |------|
  Apply H:                                 949.153   933.237   6.9% |--|
   HMM T:                                   15.915    15.915   0.1% |
  Subspace diag:                          1616.144     0.055   0.0% |
   calc_h_matrix:                         1196.283   254.334   1.9% ||
    Apply H:                               941.949   925.690   6.9% |--|
     HMM T:                                 16.259    16.259   0.1% |
   diagonalize:                             52.243    52.243   0.4% |
   rotate_psi:                             367.562   367.562   2.7% ||
  calc. matrices:                         3463.335  1637.300  12.1% |----|
   Apply H:                               1826.035  1794.990  13.3% |----|
    HMM T:                                  31.045    31.045   0.2% |
  diagonalize:                             283.641   283.641   2.1% ||
  rotate_psi:                              657.862   657.862   4.9% |-|
 Density:                                 1027.010     0.011   0.0% |
  Atomic density matrices:                   4.629     4.629   0.0% |
  Mix:                                     493.149   493.149   3.7% ||
  Multipole moments:                         0.429     0.429   0.0% |
  Pseudo density:                          528.793   528.783   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                             1871.514     4.221   0.0% |
  Atomic:                                   38.893     8.053   0.1% |
   XC Correction:                           30.840    30.840   0.2% |
  Calculate atomic Hamiltonians:           404.182   404.182   3.0% ||
  Communicate:                              69.594    69.594   0.5% |
  Poisson:                                   1.291     1.291   0.0% |
  XC 3D grid:                             1353.334   200.545   1.5% ||
   VdW-DF integral:                       1152.788    47.397   0.4% |
    Convolution:                            74.800    74.800   0.6% |
    FFT:                                    39.191    39.191   0.3% |
    gather:                                430.441   430.441   3.2% ||
    hmm1:                                   22.443    22.443   0.2% |
    hmm2:                                   57.474    57.474   0.4% |
    iFFT:                                   41.070    41.070   0.3% |
    potential:                             439.971     5.163   0.0% |
     collect:                               63.287    63.287   0.5% |
     p1:                                   206.900   206.900   1.5% ||
     p2:                                    81.391    81.391   0.6% |
     sum:                                   83.230    83.230   0.6% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                            59.436     0.006   0.0% |
  calc_s_matrix:                             7.470     7.470   0.1% |
  inverse-cholesky:                          2.156     2.156   0.0% |
  projections:                              37.736    37.736   0.3% |
  rotate_psi_s:                             12.069    12.069   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     120.909   120.909   0.9% |
-------------------------------------------------------------------
Total:                                             13489.316 100.0%

Memory usage: 1.34 GiB
Date: Sun Oct  9 07:23:22 2022
